From ad079daea338eb12094a958c8f12c790a1792696 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:40:32 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,10}" hochladen --- Butadien/p_{0,10}/orca_nmr.out | 3193 ++++++++++++ Butadien/p_{0,10}/orca_opt.out | 8067 +++++++++++++++++++++++++++++++ Butadien/p_{0,10}/orca_sscc.out | 5349 ++++++++++++++++++++ 3 files changed, 16609 insertions(+) create mode 100644 Butadien/p_{0,10}/orca_nmr.out create mode 100644 Butadien/p_{0,10}/orca_opt.out create mode 100644 Butadien/p_{0,10}/orca_sscc.out diff --git a/Butadien/p_{0,10}/orca_nmr.out b/Butadien/p_{0,10}/orca_nmr.out new file mode 100644 index 0000000..b66db1a --- /dev/null +++ b/Butadien/p_{0,10}/orca_nmr.out @@ -0,0 +1,3193 @@ + + ***************** + * 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 13:30:27 2026 + * Host name: algochem-pc1 + * Process ID: 52149 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,10} + *********************************** + + + +*************************************** +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 2.414763 0.484424 -0.136508 + C 1.111498 -0.233779 -0.355275 + C -0.095024 0.669414 -0.028862 + C -1.426009 -0.010568 -0.375049 + C -2.655128 0.737251 0.093515 + C -2.690669 1.922687 0.724998 + C -1.451842 -1.445583 0.117621 + C -0.352061 -2.113222 0.516967 + C 1.033977 -1.527254 0.484296 + C 3.355494 0.702337 -1.070999 + H 2.585174 0.851952 0.894290 + H 1.045012 -0.519813 -1.429290 + H -0.005675 1.634260 -0.568878 + H -0.080217 0.907155 1.058360 + H -1.509636 -0.054171 -1.491807 + H -3.612003 0.228089 -0.128280 + H -1.777546 2.484913 0.975938 + H -3.648731 2.381545 1.014412 + H -2.434919 -1.946317 0.149829 + H -0.454827 -3.148334 0.885435 + H 1.757587 -2.273365 0.090059 + H 1.376698 -1.320482 1.526410 + H 4.289302 1.237766 -0.838413 + H 3.224783 0.351095 -2.108769 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.563241 0.915429 -0.257963 + 1 C 6.0000 0 12.011 2.100427 -0.441778 -0.671372 + 2 C 6.0000 0 12.011 -0.179569 1.265009 -0.054541 + 3 C 6.0000 0 12.011 -2.694766 -0.019971 -0.708740 + 4 C 6.0000 0 12.011 -5.017465 1.393202 0.176718 + 5 C 6.0000 0 12.011 -5.084628 3.633352 1.370048 + 6 C 6.0000 0 12.011 -2.743584 -2.731756 0.222271 + 7 C 6.0000 0 12.011 -0.665299 -3.993411 0.976926 + 8 C 6.0000 0 12.011 1.953933 -2.886092 0.915187 + 9 C 6.0000 0 12.011 6.340965 1.327225 -2.023895 + 10 H 1.0000 0 1.008 4.885271 1.609956 1.689963 + 11 H 1.0000 0 1.008 1.974786 -0.982304 -2.700967 + 12 H 1.0000 0 1.008 -0.010724 3.088304 -1.075024 + 13 H 1.0000 0 1.008 -0.151588 1.714275 2.000011 + 14 H 1.0000 0 1.008 -2.852799 -0.102368 -2.819107 + 15 H 1.0000 0 1.008 -6.825696 0.431026 -0.242414 + 16 H 1.0000 0 1.008 -3.359075 4.695805 1.844256 + 17 H 1.0000 0 1.008 -6.895102 4.500468 1.916961 + 18 H 1.0000 0 1.008 -4.601330 -3.678006 0.283136 + 19 H 1.0000 0 1.008 -0.859498 -5.949489 1.673230 + 20 H 1.0000 0 1.008 3.321358 -4.296037 0.170187 + 21 H 1.0000 0 1.008 2.601582 -2.495349 2.884497 + 22 H 1.0000 0 1.008 8.105606 2.339039 -1.584371 + 23 H 1.0000 0 1.008 6.093957 0.663473 -3.984996 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504052595398 0.00000000 0.00000000 + C 2 1 0 1.542075996280 111.56065568 0.00000000 + C 3 2 1 1.534191001642 111.80290081 174.62608592 + C 4 3 2 1.513115658176 114.56924785 171.97575749 + C 5 4 3 1.343611719235 127.09010544 2.26715457 + C 4 3 2 1.517451522459 111.14003427 45.60999715 + C 7 4 3 1.347121861599 123.43756787 345.70229600 + C 8 7 4 1.505166844144 123.53202448 358.20677057 + C 1 2 3 1.343776141703 125.65431046 239.30586328 + H 1 2 3 1.107547405987 115.28699640 59.40860249 + H 2 1 3 1.113437945095 108.34342442 118.67365953 + H 3 2 1 1.109291813624 110.08230620 51.77223080 + H 3 2 1 1.113010201038 108.75151550 295.11170164 + H 4 3 2 1.120733298917 107.86806133 289.10885372 + H 5 4 3 1.106367357569 114.39491668 181.91010978 + H 6 5 4 1.101300400347 122.38258819 359.69876786 + H 6 5 4 1.100996786282 120.94828564 179.46716064 + H 7 4 3 1.103726543103 116.97918708 165.19286220 + H 8 7 4 1.103533583687 119.19814212 178.55534284 + H 9 8 7 1.111627576390 110.23233690 223.44092013 + H 9 8 7 1.116339523989 109.54526459 108.61601998 + H 10 1 2 1.101261931741 121.70776300 180.00186793 + H 10 1 2 1.103368878021 121.30007411 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842247496315 0.00000000 0.00000000 + C 2 1 0 2.914101310662 111.56065568 0.00000000 + C 3 2 1 2.899200830229 111.80290081 174.62608592 + C 4 3 2 2.859374202901 114.56924785 171.97575749 + C 5 4 3 2.539058179682 127.09010544 2.26715457 + C 4 3 2 2.867567798950 111.14003427 45.60999715 + C 7 4 3 2.545691387440 123.43756787 345.70229600 + C 8 7 4 2.844353121290 123.53202448 358.20677057 + C 1 2 3 2.539368893117 125.65431046 239.30586328 + H 1 2 3 2.092961277651 115.28699640 59.40860249 + H 2 1 3 2.104092783345 108.34342442 118.67365953 + H 3 2 1 2.096257730350 110.08230620 51.77223080 + H 3 2 1 2.103284464222 108.75151550 295.11170164 + H 4 3 2 2.117879004120 107.86806133 289.10885372 + H 5 4 3 2.090731309315 114.39491668 181.91010978 + H 6 5 4 2.081156147834 122.38258819 359.69876786 + H 6 5 4 2.080582400401 120.94828564 179.46716064 + H 7 4 3 2.085740893203 116.97918708 165.19286220 + H 8 7 4 2.085376252752 119.19814212 178.55534284 + H 9 8 7 2.100671682291 110.23233690 223.44092013 + H 9 8 7 2.109575972812 109.54526459 108.61601998 + H 10 1 2 2.081083452703 121.70776300 180.00186793 + H 10 1 2 2.085065004151 121.30007411 0.00000000 + +--------------------- +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 +--------------------------------- +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 +--------------------------------- +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 +---------------------------------- +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 +--------------------------------- +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 + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 1182 +Number of shells ... 354 +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 ... 5178 + # of shells in Aux-J ... 1218 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5178 + # of shells in Aux-JK ... 1218 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5178 + # of shells in Aux-C ... 1218 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354 + => 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 ... 62835 +Shell pairs after pre-screening ... 48925 +Total number of primitive shell pairs ... 156605 +Primitive shell pairs kept ... 88188 + la=0 lb=0: 5046 shell pairs + la=1 lb=0: 11929 shell pairs + la=1 lb=1: 6794 shell pairs + la=2 lb=0: 6004 shell pairs + la=2 lb=1: 6781 shell pairs + la=2 lb=2: 1732 shell pairs + la=3 lb=0: 2888 shell pairs + la=3 lb=1: 3140 shell pairs + la=3 lb=2: 1584 shell pairs + la=3 lb=3: 379 shell pairs + la=4 lb=0: 887 shell pairs + la=4 lb=1: 996 shell pairs + la=4 lb=2: 498 shell pairs + la=4 lb=3: 224 shell pairs + la=4 lb=4: 43 shell pairs + +Checking whether 4 symmetric matrices of dimension 1182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 69.22 + MB left = 4026.78 + MB needed = 21.34 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.895111310337 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.398e-06 +Time for diagonalization ... 0.104 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.064 sec +Total time needed ... 0.175 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 ... 109551 +Total number of batches ... 1727 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4565 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 126.0 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 .... 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 .... 5178 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 1182 + Nuclear Repulsion ENuc .... 499.8951113103 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 73.992218640 + EX = -55.178562780 + EC = -2.412562302 + EX+EC = -57.591125082 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.9 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.5 sec +Maximum memory used throughout the entire GUESS-calculation: 120.3 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 *** + 1 -389.3982970784172153 0.00e+00 1.11e-03 2.19e-02 1.71e-01 0.700 5.3 + 2 -389.5246621065547856 -1.26e-01 8.24e-04 1.69e-02 8.50e-02 0.700 5.1 + ***Turning on AO-DIIS*** + 3 -389.5728637072052720 -4.82e-02 4.63e-04 1.05e-02 2.79e-02 0.700 4.6 + 4 -389.6004280834242195 -2.76e-02 1.05e-03 3.16e-02 1.45e-02 0.000 4.3 + 5 -389.6613803767768900 -6.10e-02 1.14e-04 3.54e-03 5.88e-03 0.000 4.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.6618725854719401 -4.92e-04 4.96e-05 7.84e-04 1.14e-03 4.4 + *** Restarting incremental Fock matrix formation *** + 7 -389.6619052714004852 -3.27e-05 6.30e-05 1.10e-03 2.75e-04 4.6 + 8 -389.6618997699815168 5.50e-06 1.78e-05 4.06e-04 8.88e-04 3.8 + 9 -389.6619106758680005 -1.09e-05 1.69e-05 2.81e-04 1.59e-04 4.1 + 10 -389.6619102580369258 4.18e-07 4.42e-06 1.11e-04 1.13e-04 3.9 + 11 -389.6619114345609773 -1.18e-06 4.38e-06 8.39e-05 4.72e-05 3.5 + 12 -389.6619114039714873 3.06e-08 1.77e-06 4.41e-05 9.21e-05 3.5 + 13 -389.6619115548509740 -1.51e-07 2.15e-06 9.24e-05 5.90e-06 3.4 + 14 -389.6619114339596877 1.21e-07 1.21e-06 4.72e-05 7.25e-06 3.3 + 15 -389.6619116846166548 -2.51e-07 2.04e-06 7.12e-05 1.47e-06 3.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.66191158979296 Eh -10603.23967 eV + +Components: +Nuclear Repulsion : 499.89511131033674 Eh 13602.83753 eV +Electronic Energy : -889.55702290012971 Eh -24206.07721 eV +One Electron Energy: -1514.58425925958136 Eh -41213.93297 eV +Two Electron Energy: 625.02723635945165 Eh 17007.85576 eV + +Virial components: +Potential Energy : -777.08769763592454 Eh -21145.63128 eV +Kinetic Energy : 387.42578604613163 Eh 10542.39160 eV +Virial Ratio : 2.00577175196954 + +DFT components: +N(Alpha) : 37.000002178560 electrons +N(Beta) : 37.000002178560 electrons +N(Total) : 74.000004357121 electrons +E(X) : -57.107643875765 Eh +E(C) : -2.410928059334 Eh +E(XC) : -59.518571935099 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.5066e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.1246e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0449e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1379e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4744e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.9199e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.006477 -272.2901 + 1 2.0000 -10.001535 -272.1556 + 2 2.0000 -9.996485 -272.0182 + 3 2.0000 -9.996405 -272.0160 + 4 2.0000 -9.994456 -271.9630 + 5 2.0000 -9.992238 -271.9026 + 6 2.0000 -9.989688 -271.8332 + 7 2.0000 -9.989070 -271.8164 + 8 2.0000 -9.986444 -271.7449 + 9 2.0000 -9.985029 -271.7065 + 10 2.0000 -0.789052 -21.4712 + 11 2.0000 -0.738794 -20.1036 + 12 2.0000 -0.712096 -19.3771 + 13 2.0000 -0.670954 -18.2576 + 14 2.0000 -0.663969 -18.0675 + 15 2.0000 -0.584198 -15.8968 + 16 2.0000 -0.566898 -15.4261 + 17 2.0000 -0.514265 -13.9939 + 18 2.0000 -0.500017 -13.6061 + 19 2.0000 -0.474764 -12.9190 + 20 2.0000 -0.447616 -12.1802 + 21 2.0000 -0.427895 -11.6436 + 22 2.0000 -0.404276 -11.0009 + 23 2.0000 -0.402785 -10.9603 + 24 2.0000 -0.386120 -10.5069 + 25 2.0000 -0.368347 -10.0232 + 26 2.0000 -0.366122 -9.9627 + 27 2.0000 -0.355888 -9.6842 + 28 2.0000 -0.341839 -9.3019 + 29 2.0000 -0.322456 -8.7745 + 30 2.0000 -0.318237 -8.6597 + 31 2.0000 -0.297392 -8.0925 + 32 2.0000 -0.292835 -7.9684 + 33 2.0000 -0.275614 -7.4998 + 34 2.0000 -0.233426 -6.3519 + 35 2.0000 -0.229819 -6.2537 + 36 2.0000 -0.218243 -5.9387 + 37 0.0000 -0.032384 -0.8812 + 38 0.0000 -0.025862 -0.7037 + 39 0.0000 -0.010843 -0.2951 + 40 0.0000 -0.003128 -0.0851 + 41 0.0000 0.004252 0.1157 + 42 0.0000 0.009947 0.2707 + 43 0.0000 0.012795 0.3482 + 44 0.0000 0.024579 0.6688 + 45 0.0000 0.032228 0.8770 + 46 0.0000 0.035736 0.9724 + 47 0.0000 0.043828 1.1926 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.164431 + 1 C : -0.171216 + 2 C : -0.212234 + 3 C : -0.078560 + 4 C : -0.078769 + 5 C : -0.271505 + 6 C : -0.155617 + 7 C : -0.174800 + 8 C : -0.104337 + 9 C : -0.235679 + 10 H : 0.099474 + 11 H : 0.113604 + 12 H : 0.165988 + 13 H : 0.137537 + 14 H : 0.127995 + 15 H : 0.107472 + 16 H : 0.095199 + 17 H : 0.122730 + 18 H : 0.109219 + 19 H : 0.111483 + 20 H : 0.123299 + 21 H : 0.120775 + 22 H : 0.114714 + 23 H : 0.097658 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.244108 s : 3.244108 + pz : 0.969791 p : 2.826994 + px : 0.912758 + py : 0.944445 + dz2 : 0.019105 d : 0.084270 + dxz : 0.019214 + dyz : 0.016614 + dx2y2 : 0.016786 + dxy : 0.012550 + f0 : 0.001311 f : 0.008479 + f+1 : 0.001593 + f-1 : 0.000677 + f+2 : 0.000983 + f-2 : 0.001583 + f+3 : 0.001438 + f-3 : 0.000894 + g0 : 0.000054 g : 0.000581 + g+1 : 0.000104 + g-1 : 0.000042 + g+2 : 0.000083 + g-2 : 0.000083 + g+3 : 0.000062 + g-3 : 0.000071 + g+4 : 0.000047 + g-4 : 0.000034 + + 1 C s : 3.401939 s : 3.401939 + pz : 1.023418 p : 2.635355 + px : 0.782899 + py : 0.829038 + dz2 : 0.040138 d : 0.124329 + dxz : 0.017575 + dyz : 0.021155 + dx2y2 : 0.024843 + dxy : 0.020617 + f0 : 0.001045 f : 0.009064 + f+1 : 0.000817 + f-1 : 0.001318 + f+2 : 0.000744 + f-2 : 0.001531 + f+3 : 0.002305 + f-3 : 0.001305 + g0 : 0.000069 g : 0.000530 + g+1 : 0.000034 + g-1 : 0.000079 + g+2 : 0.000034 + g-2 : 0.000044 + g+3 : 0.000026 + g-3 : 0.000065 + g+4 : 0.000090 + g-4 : 0.000090 + + 2 C s : 3.310597 s : 3.310597 + pz : 1.091447 p : 2.783811 + px : 0.709976 + py : 0.982388 + dz2 : 0.030176 d : 0.109856 + dxz : 0.018081 + dyz : 0.022663 + dx2y2 : 0.033121 + dxy : 0.005815 + f0 : 0.000993 f : 0.007514 + f+1 : 0.000983 + f-1 : 0.000494 + f+2 : 0.000915 + f-2 : 0.001036 + f+3 : 0.001974 + f-3 : 0.001119 + g0 : 0.000080 g : 0.000457 + g+1 : 0.000032 + g-1 : 0.000060 + g+2 : 0.000015 + g-2 : 0.000038 + g+3 : 0.000013 + g-3 : 0.000055 + g+4 : 0.000089 + g-4 : 0.000075 + + 3 C s : 3.465257 s : 3.465257 + pz : 0.941852 p : 2.491583 + px : 0.760784 + py : 0.788947 + dz2 : 0.041486 d : 0.112199 + dxz : 0.017652 + dyz : 0.018760 + dx2y2 : 0.017424 + dxy : 0.016877 + f0 : 0.001141 f : 0.008983 + f+1 : 0.001048 + f-1 : 0.001079 + f+2 : 0.000951 + f-2 : 0.001106 + f+3 : 0.002468 + f-3 : 0.001190 + g0 : 0.000106 g : 0.000538 + g+1 : 0.000042 + g-1 : 0.000041 + g+2 : 0.000030 + g-2 : 0.000031 + g+3 : 0.000027 + g-3 : 0.000072 + g+4 : 0.000097 + g-4 : 0.000092 + + 4 C s : 3.203030 s : 3.203030 + pz : 0.934164 p : 2.790806 + px : 0.949748 + py : 0.906894 + dz2 : 0.018117 d : 0.076098 + dxz : 0.008282 + dyz : 0.014578 + dx2y2 : 0.020271 + dxy : 0.014850 + f0 : 0.000497 f : 0.008261 + f+1 : 0.000838 + f-1 : 0.001436 + f+2 : 0.001063 + f-2 : 0.001272 + f+3 : 0.002005 + f-3 : 0.001150 + g0 : 0.000045 g : 0.000573 + g+1 : 0.000018 + g-1 : 0.000048 + g+2 : 0.000085 + g-2 : 0.000031 + g+3 : 0.000048 + g-3 : 0.000104 + g+4 : 0.000087 + g-4 : 0.000106 + + 5 C s : 3.253216 s : 3.253216 + pz : 0.966712 p : 2.953908 + px : 1.041190 + py : 0.946005 + dz2 : 0.010017 d : 0.058305 + dxz : 0.006080 + dyz : 0.009606 + dx2y2 : 0.012894 + dxy : 0.019707 + f0 : 0.000509 f : 0.005604 + f+1 : 0.000387 + f-1 : 0.001229 + f+2 : 0.000841 + f-2 : 0.000919 + f+3 : 0.000958 + f-3 : 0.000761 + g0 : 0.000033 g : 0.000472 + g+1 : 0.000015 + g-1 : 0.000044 + g+2 : 0.000075 + g-2 : 0.000012 + g+3 : 0.000041 + g-3 : 0.000096 + g+4 : 0.000063 + g-4 : 0.000091 + + 6 C s : 3.251253 s : 3.251253 + pz : 0.963102 p : 2.814878 + px : 0.947199 + py : 0.904577 + dz2 : 0.016008 d : 0.080403 + dxz : 0.010875 + dyz : 0.012404 + dx2y2 : 0.012809 + dxy : 0.028306 + f0 : 0.000651 f : 0.008507 + f+1 : 0.000973 + f-1 : 0.001215 + f+2 : 0.000925 + f-2 : 0.000919 + f+3 : 0.002380 + f-3 : 0.001443 + g0 : 0.000048 g : 0.000575 + g+1 : 0.000030 + g-1 : 0.000021 + g+2 : 0.000043 + g-2 : 0.000062 + g+3 : 0.000031 + g-3 : 0.000094 + g+4 : 0.000110 + g-4 : 0.000135 + + 7 C s : 3.275730 s : 3.275730 + pz : 0.958258 p : 2.810938 + px : 0.867081 + py : 0.985599 + dz2 : 0.007731 d : 0.079247 + dxz : 0.022065 + dyz : 0.010441 + dx2y2 : 0.027337 + dxy : 0.011673 + f0 : 0.001039 f : 0.008301 + f+1 : 0.000910 + f-1 : 0.000606 + f+2 : 0.000895 + f-2 : 0.001137 + f+3 : 0.002294 + f-3 : 0.001419 + g0 : 0.000039 g : 0.000584 + g+1 : 0.000047 + g-1 : 0.000023 + g+2 : 0.000024 + g-2 : 0.000061 + g+3 : 0.000028 + g-3 : 0.000106 + g+4 : 0.000135 + g-4 : 0.000119 + + 8 C s : 3.245347 s : 3.245347 + pz : 0.988688 p : 2.750109 + px : 0.888716 + py : 0.872705 + dz2 : 0.029078 d : 0.101289 + dxz : 0.018197 + dyz : 0.010167 + dx2y2 : 0.008352 + dxy : 0.035495 + f0 : 0.000880 f : 0.007133 + f+1 : 0.000645 + f-1 : 0.000999 + f+2 : 0.000926 + f-2 : 0.001078 + f+3 : 0.001523 + f-3 : 0.001082 + g0 : 0.000038 g : 0.000460 + g+1 : 0.000054 + g-1 : 0.000064 + g+2 : 0.000043 + g-2 : 0.000033 + g+3 : 0.000038 + g-3 : 0.000050 + g+4 : 0.000079 + g-4 : 0.000060 + + 9 C s : 3.255891 s : 3.255891 + pz : 0.965654 p : 2.915688 + px : 0.960816 + py : 0.989218 + dz2 : 0.019732 d : 0.058080 + dxz : 0.008857 + dyz : 0.009156 + dx2y2 : 0.007587 + dxy : 0.012748 + f0 : 0.000894 f : 0.005552 + f+1 : 0.001014 + f-1 : 0.000503 + f+2 : 0.000808 + f-2 : 0.001143 + f+3 : 0.000401 + f-3 : 0.000789 + g0 : 0.000048 g : 0.000469 + g+1 : 0.000088 + g-1 : 0.000039 + g+2 : 0.000072 + g-2 : 0.000064 + g+3 : 0.000057 + g-3 : 0.000065 + g+4 : 0.000017 + g-4 : 0.000019 + + 10 H s : 0.851948 s : 0.851948 + pz : 0.016856 p : 0.043634 + px : 0.011066 + py : 0.015712 + dz2 : 0.001509 d : 0.004865 + dxz : 0.001445 + dyz : 0.001374 + dx2y2 : 0.000201 + dxy : 0.000336 + f0 : 0.000029 f : 0.000079 + f+1 : 0.000007 + f-1 : 0.000039 + f+2 : 0.000002 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 11 H s : 0.826291 s : 0.826291 + pz : 0.021072 p : 0.053279 + px : 0.016883 + py : 0.015324 + dz2 : 0.002104 d : 0.006744 + dxz : 0.001778 + dyz : 0.002116 + dx2y2 : 0.000237 + dxy : 0.000509 + f0 : 0.000050 f : 0.000082 + f+1 : 0.000000 + f-1 : 0.000028 + f+2 : 0.000000 + f-2 : 0.000002 + f+3 : 0.000001 + f-3 : 0.000000 + + 12 H s : 0.789063 s : 0.789063 + pz : 0.011559 p : 0.039472 + px : 0.014980 + py : 0.012933 + dz2 : 0.001226 d : 0.005394 + dxz : 0.000281 + dyz : 0.001116 + dx2y2 : 0.001108 + dxy : 0.001664 + f0 : 0.000017 f : 0.000083 + f+1 : 0.000000 + f-1 : 0.000002 + f+2 : 0.000039 + f-2 : -0.000000 + f+3 : 0.000003 + f-3 : 0.000022 + + 13 H s : 0.814462 s : 0.814462 + pz : 0.012187 p : 0.042619 + px : 0.015549 + py : 0.014882 + dz2 : 0.001331 d : 0.005300 + dxz : 0.001613 + dyz : 0.001796 + dx2y2 : 0.000150 + dxy : 0.000410 + f0 : 0.000058 f : 0.000081 + f+1 : -0.000001 + f-1 : 0.000021 + f+2 : 0.000000 + f-2 : 0.000002 + f+3 : 0.000001 + f-3 : 0.000000 + + 14 H s : 0.814511 s : 0.814511 + pz : 0.016538 p : 0.050905 + px : 0.016544 + py : 0.017823 + dz2 : 0.001811 d : 0.006506 + dxz : 0.002106 + dyz : 0.002176 + dx2y2 : 0.000187 + dxy : 0.000226 + f0 : 0.000073 f : 0.000083 + f+1 : 0.000004 + f-1 : 0.000004 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 15 H s : 0.844681 s : 0.844681 + pz : 0.015489 p : 0.042785 + px : 0.015304 + py : 0.011992 + dz2 : 0.000684 d : 0.004981 + dxz : 0.000970 + dyz : 0.000447 + dx2y2 : 0.001680 + dxy : 0.001200 + f0 : 0.000007 f : 0.000081 + f+1 : 0.000016 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : -0.000003 + f-3 : 0.000046 + + 16 H s : 0.853232 s : 0.853232 + pz : 0.016798 p : 0.046800 + px : 0.017491 + py : 0.012512 + dz2 : 0.000565 d : 0.004681 + dxz : 0.000926 + dyz : 0.000512 + dx2y2 : 0.001323 + dxy : 0.001354 + f0 : 0.000009 f : 0.000088 + f+1 : 0.000013 + f-1 : 0.000006 + f+2 : 0.000003 + f-2 : 0.000013 + f+3 : -0.000002 + f-3 : 0.000046 + + 17 H s : 0.830496 s : 0.830496 + pz : 0.016728 p : 0.042296 + px : 0.012413 + py : 0.013156 + dz2 : 0.000626 d : 0.004393 + dxz : 0.000954 + dyz : 0.000416 + dx2y2 : 0.001271 + dxy : 0.001126 + f0 : 0.000011 f : 0.000085 + f+1 : 0.000011 + f-1 : 0.000003 + f+2 : 0.000008 + f-2 : 0.000011 + f+3 : -0.000000 + f-3 : 0.000041 + + 18 H s : 0.842898 s : 0.842898 + pz : 0.016679 p : 0.042976 + px : 0.013901 + py : 0.012396 + dz2 : 0.000561 d : 0.004827 + dxz : 0.001106 + dyz : 0.000269 + dx2y2 : 0.001312 + dxy : 0.001579 + f0 : 0.000000 f : 0.000081 + f+1 : 0.000026 + f-1 : 0.000007 + f+2 : 0.000000 + f-2 : -0.000001 + f+3 : -0.000005 + f-3 : 0.000053 + + 19 H s : 0.840660 s : 0.840660 + pz : 0.016793 p : 0.042923 + px : 0.009912 + py : 0.016218 + dz2 : 0.000743 d : 0.004854 + dxz : 0.000198 + dyz : 0.001281 + dx2y2 : 0.001179 + dxy : 0.001453 + f0 : 0.000015 f : 0.000080 + f+1 : -0.000000 + f-1 : 0.000007 + f+2 : 0.000026 + f-2 : -0.000000 + f+3 : -0.000000 + f-3 : 0.000033 + + 20 H s : 0.829134 s : 0.829134 + pz : 0.012865 p : 0.041777 + px : 0.013806 + py : 0.015106 + dz2 : 0.000968 d : 0.005704 + dxz : 0.000719 + dyz : 0.000922 + dx2y2 : 0.001860 + dxy : 0.001237 + f0 : 0.000015 f : 0.000086 + f+1 : 0.000002 + f-1 : 0.000004 + f+2 : -0.000001 + f-2 : 0.000028 + f+3 : 0.000020 + f-3 : 0.000017 + + 21 H s : 0.830948 s : 0.830948 + pz : 0.011928 p : 0.042635 + px : 0.017442 + py : 0.013265 + dz2 : 0.001544 d : 0.005558 + dxz : 0.001644 + dyz : 0.001649 + dx2y2 : 0.000360 + dxy : 0.000360 + f0 : 0.000031 f : 0.000085 + f+1 : 0.000033 + f-1 : 0.000013 + f+2 : 0.000003 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : 0.000000 + + 22 H s : 0.837460 s : 0.837460 + pz : 0.011129 p : 0.043354 + px : 0.015072 + py : 0.017154 + dz2 : 0.000430 d : 0.004386 + dxz : 0.001054 + dyz : 0.000388 + dx2y2 : 0.001254 + dxy : 0.001260 + f0 : 0.000007 f : 0.000085 + f+1 : 0.000013 + f-1 : 0.000004 + f+2 : 0.000003 + f-2 : 0.000009 + f+3 : 0.000001 + f-3 : 0.000048 + + 23 H s : 0.853192 s : 0.853192 + pz : 0.015573 p : 0.044618 + px : 0.012477 + py : 0.016569 + dz2 : 0.001545 d : 0.004446 + dxz : 0.001283 + dyz : 0.001296 + dx2y2 : 0.000127 + dxy : 0.000196 + f0 : 0.000038 f : 0.000085 + f+1 : 0.000005 + f-1 : 0.000040 + f+2 : 0.000002 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.072304 + 1 C : -0.051689 + 2 C : 0.120497 + 3 C : -0.068957 + 4 C : 0.078727 + 5 C : 0.224737 + 6 C : 0.099502 + 7 C : 0.095750 + 8 C : 0.102944 + 9 C : 0.228539 + 10 H : -0.068319 + 11 H : -0.033854 + 12 H : -0.038061 + 13 H : -0.036155 + 14 H : -0.033163 + 15 H : -0.070481 + 16 H : -0.098306 + 17 H : -0.096923 + 18 H : -0.071851 + 19 H : -0.075476 + 20 H : -0.043056 + 21 H : -0.042879 + 22 H : -0.098389 + 23 H : -0.095441 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.560352 s : 2.560352 + pz : 0.991455 p : 2.748892 + px : 0.946069 + py : 0.811367 + dz2 : 0.155706 d : 0.562340 + dxz : 0.127977 + dyz : 0.074918 + dx2y2 : 0.101249 + dxy : 0.102490 + f0 : 0.009281 f : 0.053241 + f+1 : 0.011345 + f-1 : 0.004449 + f+2 : 0.006853 + f-2 : 0.008845 + f+3 : 0.006755 + f-3 : 0.005714 + g0 : 0.000212 g : 0.002871 + g+1 : 0.000450 + g-1 : 0.000289 + g+2 : 0.000326 + g-2 : 0.000289 + g+3 : 0.000200 + g-3 : 0.000415 + g+4 : 0.000427 + g-4 : 0.000263 + + 1 C s : 2.494967 s : 2.494967 + pz : 0.934442 p : 2.753438 + px : 0.915913 + py : 0.903084 + dz2 : 0.169320 d : 0.726895 + dxz : 0.095106 + dyz : 0.126041 + dx2y2 : 0.158114 + dxy : 0.178314 + f0 : 0.010143 f : 0.074091 + f+1 : 0.007378 + f-1 : 0.010328 + f+2 : 0.008138 + f-2 : 0.011704 + f+3 : 0.015647 + f-3 : 0.010753 + g0 : 0.000241 g : 0.002298 + g+1 : 0.000160 + g-1 : 0.000285 + g+2 : 0.000227 + g-2 : 0.000203 + g+3 : 0.000212 + g-3 : 0.000262 + g+4 : 0.000340 + g-4 : 0.000369 + + 2 C s : 2.482999 s : 2.482999 + pz : 0.941209 p : 2.751544 + px : 0.886317 + py : 0.924018 + dz2 : 0.130814 d : 0.583229 + dxz : 0.082898 + dyz : 0.095854 + dx2y2 : 0.149027 + dxy : 0.124637 + f0 : 0.009549 f : 0.059932 + f+1 : 0.007611 + f-1 : 0.004289 + f+2 : 0.008724 + f-2 : 0.008116 + f+3 : 0.012272 + f-3 : 0.009370 + g0 : 0.000228 g : 0.001799 + g+1 : 0.000099 + g-1 : 0.000174 + g+2 : 0.000114 + g-2 : 0.000204 + g+3 : 0.000103 + g-3 : 0.000281 + g+4 : 0.000348 + g-4 : 0.000247 + + 3 C s : 2.497088 s : 2.497088 + pz : 0.934849 p : 2.766915 + px : 0.915089 + py : 0.916977 + dz2 : 0.171218 d : 0.728357 + dxz : 0.099902 + dyz : 0.101726 + dx2y2 : 0.180035 + dxy : 0.175476 + f0 : 0.011131 f : 0.074201 + f+1 : 0.007752 + f-1 : 0.007542 + f+2 : 0.009265 + f-2 : 0.009941 + f+3 : 0.017824 + f-3 : 0.010745 + g0 : 0.000436 g : 0.002396 + g+1 : 0.000109 + g-1 : 0.000083 + g+2 : 0.000263 + g-2 : 0.000245 + g+3 : 0.000242 + g-3 : 0.000247 + g+4 : 0.000403 + g-4 : 0.000369 + + 4 C s : 2.561532 s : 2.561532 + pz : 0.823861 p : 2.745368 + px : 0.942119 + py : 0.979388 + dz2 : 0.080657 d : 0.559374 + dxz : 0.076093 + dyz : 0.086217 + dx2y2 : 0.134109 + dxy : 0.182298 + f0 : 0.003786 f : 0.052125 + f+1 : 0.004951 + f-1 : 0.004805 + f+2 : 0.007126 + f-2 : 0.008614 + f+3 : 0.013521 + f-3 : 0.009321 + g0 : 0.000461 g : 0.002874 + g+1 : 0.000240 + g-1 : 0.000195 + g+2 : 0.000245 + g-2 : 0.000210 + g+3 : 0.000418 + g-3 : 0.000458 + g+4 : 0.000221 + g-4 : 0.000427 + + 5 C s : 2.568659 s : 2.568659 + pz : 0.845242 p : 2.798651 + px : 0.980000 + py : 0.973409 + dz2 : 0.036795 d : 0.367782 + dxz : 0.043311 + dyz : 0.057924 + dx2y2 : 0.078576 + dxy : 0.151176 + f0 : 0.003350 f : 0.037788 + f+1 : 0.001569 + f-1 : 0.004289 + f+2 : 0.006267 + f-2 : 0.006223 + f+3 : 0.007558 + f-3 : 0.008532 + g0 : 0.000373 g : 0.002383 + g+1 : 0.000269 + g-1 : 0.000196 + g+2 : 0.000199 + g-2 : 0.000064 + g+3 : 0.000359 + g-3 : 0.000453 + g+4 : 0.000086 + g-4 : 0.000384 + + 6 C s : 2.552557 s : 2.552557 + pz : 0.807060 p : 2.747582 + px : 1.011499 + py : 0.929023 + dz2 : 0.071497 d : 0.544150 + dxz : 0.049217 + dyz : 0.087247 + dx2y2 : 0.163929 + dxy : 0.172260 + f0 : 0.002786 f : 0.053312 + f+1 : 0.005200 + f-1 : 0.005654 + f+2 : 0.006514 + f-2 : 0.006667 + f+3 : 0.015986 + f-3 : 0.010505 + g0 : 0.000403 g : 0.002896 + g+1 : 0.000239 + g-1 : 0.000163 + g+2 : 0.000292 + g-2 : 0.000357 + g+3 : 0.000284 + g-3 : 0.000287 + g+4 : 0.000301 + g-4 : 0.000571 + + 7 C s : 2.555747 s : 2.555747 + pz : 0.811835 p : 2.748000 + px : 0.978172 + py : 0.957993 + dz2 : 0.044853 d : 0.544478 + dxz : 0.115276 + dyz : 0.046218 + dx2y2 : 0.198561 + dxy : 0.139570 + f0 : 0.004722 f : 0.053122 + f+1 : 0.005314 + f-1 : 0.001727 + f+2 : 0.005625 + f-2 : 0.008916 + f+3 : 0.016405 + f-3 : 0.010412 + g0 : 0.000306 g : 0.002903 + g+1 : 0.000377 + g-1 : 0.000244 + g+2 : 0.000137 + g-2 : 0.000290 + g+3 : 0.000234 + g-3 : 0.000404 + g+4 : 0.000571 + g-4 : 0.000339 + + 8 C s : 2.492042 s : 2.492042 + pz : 0.927310 p : 2.761176 + px : 0.923736 + py : 0.910130 + dz2 : 0.129837 d : 0.581462 + dxz : 0.097121 + dyz : 0.088029 + dx2y2 : 0.104642 + dxy : 0.161834 + f0 : 0.008868 f : 0.060531 + f+1 : 0.006882 + f-1 : 0.007441 + f+2 : 0.007377 + f-2 : 0.009141 + f+3 : 0.012229 + f-3 : 0.008594 + g0 : 0.000079 g : 0.001845 + g+1 : 0.000327 + g-1 : 0.000205 + g+2 : 0.000179 + g-2 : 0.000081 + g+3 : 0.000216 + g-3 : 0.000219 + g+4 : 0.000373 + g-4 : 0.000165 + + 9 C s : 2.572935 s : 2.572935 + pz : 0.986454 p : 2.793012 + px : 0.967338 + py : 0.839219 + dz2 : 0.141132 d : 0.365600 + dxz : 0.079565 + dyz : 0.044098 + dx2y2 : 0.042026 + dxy : 0.058778 + f0 : 0.007104 f : 0.037546 + f+1 : 0.009020 + f-1 : 0.003171 + f+2 : 0.006288 + f-2 : 0.006012 + f+3 : 0.001101 + f-3 : 0.004849 + g0 : 0.000201 g : 0.002369 + g+1 : 0.000393 + g-1 : 0.000291 + g+2 : 0.000282 + g-2 : 0.000205 + g+3 : 0.000158 + g-3 : 0.000373 + g+4 : 0.000218 + g-4 : 0.000248 + + 10 H s : 0.770406 s : 0.770406 + pz : 0.114569 p : 0.233081 + px : 0.053293 + py : 0.065219 + dz2 : 0.021371 d : 0.063171 + dxz : 0.018564 + dyz : 0.017984 + dx2y2 : 0.002105 + dxy : 0.003147 + f0 : 0.000516 f : 0.001661 + f+1 : 0.000407 + f-1 : 0.000418 + f+2 : 0.000128 + f-2 : 0.000174 + f+3 : 0.000009 + f-3 : 0.000009 + + 11 H s : 0.734712 s : 0.734712 + pz : 0.116334 p : 0.229518 + px : 0.053696 + py : 0.059488 + dz2 : 0.022247 d : 0.067868 + dxz : 0.020095 + dyz : 0.021560 + dx2y2 : 0.001152 + dxy : 0.002815 + f0 : 0.000566 f : 0.001755 + f+1 : 0.000448 + f-1 : 0.000524 + f+2 : 0.000063 + f-2 : 0.000144 + f+3 : 0.000006 + f-3 : 0.000003 + + 12 H s : 0.741876 s : 0.741876 + pz : 0.074097 p : 0.228797 + px : 0.054158 + py : 0.100542 + dz2 : 0.014569 d : 0.065683 + dxz : 0.004120 + dyz : 0.016290 + dx2y2 : 0.013288 + dxy : 0.017416 + f0 : 0.000137 f : 0.001705 + f+1 : 0.000006 + f-1 : 0.000490 + f+2 : 0.000278 + f-2 : 0.000216 + f+3 : 0.000354 + f-3 : 0.000224 + + 13 H s : 0.735368 s : 0.735368 + pz : 0.117820 p : 0.232886 + px : 0.054423 + py : 0.060643 + dz2 : 0.020863 d : 0.066203 + dxz : 0.020182 + dyz : 0.022538 + dx2y2 : 0.000587 + dxy : 0.002034 + f0 : 0.000505 f : 0.001698 + f+1 : 0.000472 + f-1 : 0.000572 + f+2 : 0.000036 + f-2 : 0.000107 + f+3 : 0.000004 + f-3 : 0.000002 + + 14 H s : 0.726433 s : 0.726433 + pz : 0.120528 p : 0.237398 + px : 0.055712 + py : 0.061158 + dz2 : 0.021624 d : 0.067626 + dxz : 0.021975 + dyz : 0.022696 + dx2y2 : 0.000533 + dxy : 0.000799 + f0 : 0.000534 f : 0.001707 + f+1 : 0.000555 + f-1 : 0.000574 + f+2 : 0.000015 + f-2 : 0.000026 + f+3 : 0.000000 + f-3 : 0.000002 + + 15 H s : 0.771948 s : 0.771948 + pz : 0.061573 p : 0.233525 + px : 0.103815 + py : 0.068137 + dz2 : 0.006936 d : 0.063338 + dxz : 0.013991 + dyz : 0.005343 + dx2y2 : 0.019916 + dxy : 0.017152 + f0 : 0.000152 f : 0.001670 + f+1 : 0.000230 + f-1 : 0.000083 + f+2 : 0.000121 + f-2 : 0.000246 + f+3 : 0.000516 + f-3 : 0.000322 + + 16 H s : 0.782866 s : 0.782866 + pz : 0.068652 p : 0.251480 + px : 0.109025 + py : 0.073802 + dz2 : 0.006886 d : 0.062329 + dxz : 0.013417 + dyz : 0.006461 + dx2y2 : 0.018859 + dxy : 0.016706 + f0 : 0.000144 f : 0.001632 + f+1 : 0.000217 + f-1 : 0.000105 + f+2 : 0.000101 + f-2 : 0.000281 + f+3 : 0.000485 + f-3 : 0.000298 + + 17 H s : 0.790904 s : 0.790904 + pz : 0.068950 p : 0.242506 + px : 0.107171 + py : 0.066384 + dz2 : 0.007295 d : 0.061877 + dxz : 0.014801 + dyz : 0.005053 + dx2y2 : 0.017621 + dxy : 0.017106 + f0 : 0.000133 f : 0.001637 + f+1 : 0.000262 + f-1 : 0.000082 + f+2 : 0.000158 + f-2 : 0.000240 + f+3 : 0.000458 + f-3 : 0.000305 + + 18 H s : 0.771396 s : 0.771396 + pz : 0.063847 p : 0.235264 + px : 0.105667 + py : 0.065749 + dz2 : 0.005526 d : 0.063496 + dxz : 0.015791 + dyz : 0.003749 + dx2y2 : 0.019563 + dxy : 0.018868 + f0 : 0.000204 f : 0.001695 + f+1 : 0.000164 + f-1 : 0.000069 + f+2 : 0.000142 + f-2 : 0.000208 + f+3 : 0.000545 + f-3 : 0.000362 + + 19 H s : 0.776285 s : 0.776285 + pz : 0.070464 p : 0.234352 + px : 0.051786 + py : 0.112102 + dz2 : 0.008409 d : 0.063153 + dxz : 0.002374 + dyz : 0.017818 + dx2y2 : 0.015299 + dxy : 0.019252 + f0 : 0.000116 f : 0.001687 + f+1 : 0.000010 + f-1 : 0.000366 + f+2 : 0.000306 + f-2 : 0.000149 + f+3 : 0.000438 + f-3 : 0.000301 + + 20 H s : 0.744317 s : 0.744317 + pz : 0.068651 p : 0.231419 + px : 0.082597 + py : 0.080170 + dz2 : 0.010783 d : 0.065628 + dxz : 0.009170 + dyz : 0.011581 + dx2y2 : 0.019521 + dxy : 0.014574 + f0 : 0.000111 f : 0.001692 + f+1 : 0.000196 + f-1 : 0.000254 + f+2 : 0.000141 + f-2 : 0.000283 + f+3 : 0.000379 + f-3 : 0.000328 + + 21 H s : 0.740591 s : 0.740591 + pz : 0.109762 p : 0.235211 + px : 0.066401 + py : 0.059048 + dz2 : 0.020758 d : 0.065410 + dxz : 0.018877 + dyz : 0.019510 + dx2y2 : 0.003155 + dxy : 0.003110 + f0 : 0.000488 f : 0.001667 + f+1 : 0.000412 + f-1 : 0.000430 + f+2 : 0.000161 + f-2 : 0.000154 + f+3 : 0.000005 + f-3 : 0.000016 + + 22 H s : 0.793440 s : 0.793440 + pz : 0.060287 p : 0.241744 + px : 0.101402 + py : 0.080055 + dz2 : 0.007137 d : 0.061576 + dxz : 0.014922 + dyz : 0.005620 + dx2y2 : 0.017745 + dxy : 0.016152 + f0 : 0.000167 f : 0.001628 + f+1 : 0.000233 + f-1 : 0.000092 + f+2 : 0.000106 + f-2 : 0.000255 + f+3 : 0.000472 + f-3 : 0.000302 + + 23 H s : 0.789485 s : 0.789485 + pz : 0.112328 p : 0.242457 + px : 0.059064 + py : 0.071065 + dz2 : 0.021324 d : 0.061881 + dxz : 0.018240 + dyz : 0.017748 + dx2y2 : 0.001926 + dxy : 0.002643 + f0 : 0.000530 f : 0.001619 + f+1 : 0.000398 + f-1 : 0.000424 + f+2 : 0.000110 + f-2 : 0.000144 + f+3 : 0.000007 + f-3 : 0.000006 + + + + ***************************** + * 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 6.1644 6.0000 -0.1644 3.7686 3.7686 -0.0000 + 1 C 6.1712 6.0000 -0.1712 3.6060 3.6060 0.0000 + 2 C 6.2122 6.0000 -0.2122 3.5261 3.5261 -0.0000 + 3 C 6.0786 6.0000 -0.0786 3.5004 3.5004 0.0000 + 4 C 6.0788 6.0000 -0.0788 3.7551 3.7551 -0.0000 + 5 C 6.2715 6.0000 -0.2715 3.9102 3.9102 -0.0000 + 6 C 6.1556 6.0000 -0.1556 3.8153 3.8153 0.0000 + 7 C 6.1748 6.0000 -0.1748 3.8159 3.8159 0.0000 + 8 C 6.1043 6.0000 -0.1043 3.6811 3.6811 0.0000 + 9 C 6.2357 6.0000 -0.2357 3.8555 3.8555 -0.0000 + 10 H 0.9005 1.0000 0.0995 1.0242 1.0242 -0.0000 + 11 H 0.8864 1.0000 0.1136 1.0537 1.0537 -0.0000 + 12 H 0.8340 1.0000 0.1660 0.9903 0.9903 0.0000 + 13 H 0.8625 1.0000 0.1375 1.0168 1.0168 -0.0000 + 14 H 0.8720 1.0000 0.1280 1.0147 1.0147 0.0000 + 15 H 0.8925 1.0000 0.1075 1.0115 1.0115 0.0000 + 16 H 0.9048 1.0000 0.0952 1.0327 1.0327 -0.0000 + 17 H 0.8773 1.0000 0.1227 1.0192 1.0192 -0.0000 + 18 H 0.8908 1.0000 0.1092 1.0251 1.0251 0.0000 + 19 H 0.8885 1.0000 0.1115 1.0145 1.0145 0.0000 + 20 H 0.8767 1.0000 0.1233 1.0050 1.0050 -0.0000 + 21 H 0.8792 1.0000 0.1208 1.0126 1.0126 0.0000 + 22 H 0.8853 1.0000 0.1147 1.0230 1.0230 -0.0000 + 23 H 0.9023 1.0000 0.0977 1.0432 1.0432 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0092 B( 0-C , 9-C ) : 1.7941 B( 0-C , 10-H ) : 1.0105 +B( 1-C , 2-C ) : 0.7770 B( 1-C , 8-C ) : 0.7885 B( 1-C , 11-H ) : 0.9897 +B( 2-C , 3-C ) : 0.7173 B( 2-C , 12-H ) : 0.9862 B( 2-C , 13-H ) : 0.9728 +B( 3-C , 4-C ) : 0.9168 B( 3-C , 6-C ) : 0.9342 B( 3-C , 14-H ) : 0.9585 +B( 4-C , 5-C ) : 1.8326 B( 4-C , 15-H ) : 0.9986 B( 5-C , 16-H ) : 1.0083 +B( 5-C , 17-H ) : 0.9963 B( 6-C , 7-C ) : 1.7919 B( 6-C , 18-H ) : 1.0090 +B( 7-C , 8-C ) : 0.9723 B( 7-C , 19-H ) : 1.0083 B( 8-C , 20-H ) : 0.9809 +B( 8-C , 21-H ) : 0.9530 B( 9-C , 22-H ) : 1.0035 B( 9-C , 23-H ) : 1.0151 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 5 sec + +Total time .... 65.740 sec +Sum of individual times .... 62.762 sec ( 95.5%) + +SCF preparation .... 0.658 sec ( 1.0%) +Fock matrix formation .... 56.796 sec ( 86.4%) + Startup .... 0.187 sec ( 0.3% of F) + Split-RI-J .... 37.208 sec ( 65.5% of F) + XC integration .... 21.596 sec ( 38.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.639 sec ( 7.6% of XC) + Density eval. .... 8.305 sec ( 38.5% of XC) + XC-Functional eval. .... 0.121 sec ( 0.6% of XC) + XC-Potential eval. .... 10.395 sec ( 48.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.585 sec ( 0.9%) +Total Energy calculation .... 0.238 sec ( 0.4%) +Population analysis .... 0.195 sec ( 0.3%) +Orbital Transformation .... 0.528 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.135 sec ( 3.2%) +SOSCF solution .... 1.627 sec ( 2.5%) +Finished LeanSCF after 65.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 149.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +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 ( 24 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1170, -0.1261, -0.0045) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.3 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 19.3 sec) + DFT XC-terms ... done ( 29.0 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 37 NV=1145 + 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 ( 0.9 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 6.1 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 56.7 sec) + + +Property integrals calculated in 56.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 319.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.661911589793 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +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 ... -0.116959 -0.126144 -0.004538 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 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 ... 1182 +Dimension of the CPSCF-problem ... 42365 +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 = 1.6242e-01 ( 1.8 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.1253e-03 ( 1.7 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.4594e-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: 184.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1182 +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 ... -0.116959 -0.126144 -0.004538 + +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 ( 24 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 : -389.6619115897929646 Eh +Basis : AO + X Y Z +Electronic contribution: -1.493661962 -1.733756964 -0.112088386 +Nuclear contribution : 1.521244359 1.640710343 0.059028200 + ----------------------------------------- +Total Dipole Moment : 0.027582398 -0.093046621 -0.053060186 + ----------------------------------------- +Magnitude (a.u.) : 0.110606716 +Magnitude (Debye) : 0.281139931 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.069963 0.028908 0.022117 +Rotational constants in MHz : 2097.425050 866.646568 663.061549 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.044765 0.082319 0.058767 +x,y,z [Debye]: -0.113784 0.209238 0.149373 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.2 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) : + 269.087 11.616 -5.536 + 11.967 247.721 2.058 + -6.181 -2.139 264.814 + +Paramagnetic contribution to the shielding tensor (ppm): + -234.826 -73.379 -33.960 + -71.820 -159.442 -70.692 + -21.887 -62.064 -306.867 + +Total shielding tensor (ppm): + 34.261 -61.763 -39.496 + -59.853 88.279 -68.635 + -28.068 -64.203 -42.053 + + + Diagonalized sT*s matrix: + + sDSO 276.687 262.330 242.605 iso= 260.541 + sPSO -239.998 -355.602 -105.535 iso= -233.712 + --------------- --------------- --------------- + Total 36.689 -93.273 137.071 iso= 26.829 + + Orientation: + X -0.8383306 0.3264602 0.4366069 + Y -0.2984091 0.3954481 -0.8686615 + Z 0.4562388 0.8585130 0.2340976 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 258.176 1.668 -3.726 + 4.628 253.711 -8.472 + 5.850 -6.821 228.495 + +Paramagnetic contribution to the shielding tensor (ppm): + -118.399 4.824 6.462 + 4.422 -126.148 13.207 + 3.439 14.366 -98.014 + +Total shielding tensor (ppm): + 139.777 6.492 2.736 + 9.050 127.563 4.735 + 9.289 7.544 130.481 + + + Diagonalized sT*s matrix: + + sDSO 253.457 234.915 252.009 iso= 246.794 + sPSO -131.272 -106.761 -104.528 iso= -114.187 + --------------- --------------- --------------- + Total 122.186 128.154 147.481 iso= 132.607 + + Orientation: + X 0.2168526 0.5712496 0.7916115 + Y -0.8518900 -0.2852589 0.4392162 + Z 0.4767163 -0.7696111 0.4247827 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 260.072 -4.645 -2.686 + -3.016 252.635 -0.343 + -2.214 -4.630 240.081 + +Paramagnetic contribution to the shielding tensor (ppm): + -108.391 2.256 1.881 + -3.950 -119.029 4.663 + -2.444 2.534 -96.079 + +Total shielding tensor (ppm): + 151.681 -2.389 -0.805 + -6.966 133.606 4.320 + -4.658 -2.096 144.002 + + + Diagonalized sT*s matrix: + + sDSO 251.494 240.664 260.630 iso= 250.929 + sPSO -119.040 -97.524 -106.935 iso= -107.833 + --------------- --------------- --------------- + Total 132.454 143.140 153.695 iso= 143.096 + + Orientation: + X 0.2226193 -0.2862586 -0.9319317 + Y 0.9745256 0.0386590 0.2209194 + Z -0.0272125 -0.9573722 0.2875726 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 247.282 -2.987 -2.028 + -3.312 245.112 -3.345 + -0.727 -3.389 228.210 + +Paramagnetic contribution to the shielding tensor (ppm): + -115.381 0.136 -4.885 + 1.836 -118.695 5.269 + -7.598 1.880 -85.975 + +Total shielding tensor (ppm): + 131.901 -2.852 -6.914 + -1.476 126.416 1.924 + -8.325 -1.508 142.235 + + + Diagonalized sT*s matrix: + + sDSO 240.582 246.479 233.543 iso= 240.201 + sPSO -115.442 -117.412 -87.197 iso= -106.684 + --------------- --------------- --------------- + Total 125.140 129.066 146.346 iso= 133.518 + + Orientation: + X 0.5134223 -0.7149799 -0.4745538 + Y 0.8282175 0.5576077 0.0559411 + Z 0.2246181 -0.4217552 0.8784471 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 260.730 -7.012 -3.476 + -4.363 259.534 16.713 + 0.801 12.899 239.075 + +Paramagnetic contribution to the shielding tensor (ppm): + -341.572 -18.108 1.187 + -19.629 -202.296 -65.189 + -1.056 -51.438 -126.437 + +Total shielding tensor (ppm): + -80.842 -25.120 -2.288 + -23.992 57.238 -48.476 + -0.254 -38.539 112.638 + + + Diagonalized sT*s matrix: + + sDSO 269.308 258.353 231.678 iso= 253.113 + sPSO -231.854 -343.568 -94.884 iso= -223.435 + --------------- --------------- --------------- + Total 37.454 -85.214 136.794 iso= 29.678 + + Orientation: + X -0.2084389 0.9752829 0.0733251 + Y 0.8601375 0.2184819 -0.4609003 + Z 0.4655284 0.0329998 0.8844175 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.946 -2.912 -2.332 + -1.362 263.292 15.215 + -2.249 15.295 238.342 + +Paramagnetic contribution to the shielding tensor (ppm): + -297.866 -4.682 8.227 + 0.799 -170.277 -52.749 + 12.432 -52.390 -96.672 + +Total shielding tensor (ppm): + -40.920 -7.595 5.895 + -0.564 93.015 -37.534 + 10.183 -37.095 141.670 + + + Diagonalized sT*s matrix: + + sDSO 257.947 269.446 231.186 iso= 252.860 + sPSO -297.409 -198.506 -68.900 iso= -188.272 + --------------- --------------- --------------- + Total -39.461 70.941 162.286 iso= 64.588 + + Orientation: + X 0.9905032 0.1295513 0.0460425 + Y -0.0923165 0.8748298 -0.4755528 + Z -0.1018878 0.4667860 0.8784815 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.383 -3.913 6.149 + -2.361 264.361 -16.476 + 9.886 -10.288 233.218 + +Paramagnetic contribution to the shielding tensor (ppm): + -261.005 -55.878 -7.581 + -62.151 -262.990 59.103 + -9.278 50.190 -109.474 + +Total shielding tensor (ppm): + 1.378 -59.791 -1.432 + -64.512 1.371 42.627 + 0.608 39.902 123.745 + + + Diagonalized sT*s matrix: + + sDSO 272.657 260.227 227.078 iso= 253.321 + sPSO -223.669 -322.028 -87.771 iso= -211.156 + --------------- --------------- --------------- + Total 48.988 -61.802 139.307 iso= 42.164 + + Orientation: + X -0.5972066 0.7847290 -0.1659660 + Y 0.7152716 0.6146718 0.3325132 + Z -0.3629473 -0.0798683 0.9283805 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.251 1.642 4.517 + -0.343 259.122 -13.350 + 4.045 -13.897 231.156 + +Paramagnetic contribution to the shielding tensor (ppm): + -234.880 -51.015 -0.906 + -44.168 -279.500 69.110 + -4.750 71.332 -104.737 + +Total shielding tensor (ppm): + 34.371 -49.372 3.610 + -44.511 -20.379 55.760 + -0.705 57.435 126.419 + + + Diagonalized sT*s matrix: + + sDSO 269.739 264.490 225.299 iso= 253.176 + sPSO -228.735 -312.624 -77.759 iso= -206.373 + --------------- --------------- --------------- + Total 41.004 -48.134 147.540 iso= 46.803 + + Orientation: + X 0.9847532 0.1067241 -0.1373720 + Y -0.0509833 0.9320769 0.3586548 + Z 0.1663184 -0.3461828 0.9233069 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.691 3.901 -1.046 + -0.484 250.585 -9.626 + -2.825 -6.383 238.839 + +Paramagnetic contribution to the shielding tensor (ppm): + -111.955 7.259 -7.157 + 13.334 -104.369 7.970 + -3.024 1.743 -97.021 + +Total shielding tensor (ppm): + 136.736 11.161 -8.203 + 12.850 146.216 -1.656 + -5.850 -4.639 141.818 + + + Diagonalized sT*s matrix: + + sDSO 248.240 234.867 255.008 iso= 246.038 + sPSO -120.932 -94.675 -97.738 iso= -104.448 + --------------- --------------- --------------- + Total 127.307 140.192 157.270 iso= 141.590 + + Orientation: + X 0.8274977 -0.0183120 -0.5611704 + Y -0.4800985 0.4951506 -0.7241073 + Z 0.2911238 0.8686141 0.4009444 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 261.550 10.949 -10.885 + 12.322 235.228 1.373 + -11.870 3.985 261.017 + +Paramagnetic contribution to the shielding tensor (ppm): + -207.375 -69.805 -29.568 + -71.403 -131.168 -53.941 + -29.912 -57.878 -231.525 + +Total shielding tensor (ppm): + 54.175 -58.856 -40.454 + -59.081 104.060 -52.568 + -41.782 -53.893 29.492 + + + Diagonalized sT*s matrix: + + sDSO 254.623 273.749 229.423 iso= 252.598 + sPSO -297.483 -191.601 -80.984 iso= -190.023 + --------------- --------------- --------------- + Total -42.861 82.149 148.439 iso= 62.575 + + Orientation: + X 0.5563598 0.7060190 -0.4381791 + Y 0.4662465 0.1712480 0.8679218 + Z 0.6878066 -0.6871763 -0.2339034 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.515 2.907 2.908 + 4.078 27.053 4.919 + -0.522 2.072 42.560 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.337 -1.856 -4.254 + -2.941 -2.094 -6.092 + 0.378 -2.593 -19.734 + +Total shielding tensor (ppm): + 28.178 1.052 -1.346 + 1.137 24.960 -1.174 + -0.143 -0.521 22.826 + + + Diagonalized sT*s matrix: + + sDSO 43.416 25.033 32.679 iso= 33.709 + sPSO -20.908 -0.252 -4.005 iso= -8.388 + --------------- --------------- --------------- + Total 22.508 24.781 28.674 iso= 25.321 + + Orientation: + X 0.0784479 -0.3496989 -0.9335720 + Y 0.3054997 0.8998364 -0.3113911 + Z 0.9489551 -0.2607780 0.1774232 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.747 -0.098 -1.419 + 0.552 36.039 -0.521 + 4.302 2.039 38.070 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.333 0.279 0.103 + -1.186 -9.666 1.874 + -7.123 -1.640 -6.480 + +Total shielding tensor (ppm): + 28.415 0.181 -1.316 + -0.634 26.373 1.353 + -2.821 0.399 31.590 + + + Diagonalized sT*s matrix: + + sDSO 35.809 34.260 35.788 iso= 35.286 + sPSO -9.587 -6.836 -3.056 iso= -6.493 + --------------- --------------- --------------- + Total 26.222 27.424 32.732 iso= 28.793 + + Orientation: + X -0.0873797 -0.8908504 -0.4458142 + Y 0.9787892 -0.1600229 0.1279236 + Z -0.1853012 -0.4251802 0.8859375 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.719 -1.136 -2.004 + 0.095 43.836 -9.636 + 0.039 -11.112 32.598 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.779 0.789 1.327 + -0.521 -11.624 7.110 + -1.417 7.894 -6.389 + +Total shielding tensor (ppm): + 29.498 -0.347 -0.677 + -0.426 32.212 -2.526 + -1.378 -3.218 26.209 + + + Diagonalized sT*s matrix: + + sDSO 26.642 29.102 49.409 iso= 35.051 + sPSO -1.841 0.652 -16.044 iso= -5.744 + --------------- --------------- --------------- + Total 24.800 29.754 33.365 iso= 29.307 + + Orientation: + X 0.2213705 0.9751515 0.0086397 + Y 0.3569296 -0.0892655 0.9298564 + Z 0.9075221 -0.2027590 -0.3678212 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.855 -1.970 -1.027 + -0.508 31.763 1.129 + -4.600 -1.830 44.200 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.138 0.686 0.575 + -1.456 -3.320 2.035 + 5.249 5.391 -13.099 + +Total shielding tensor (ppm): + 29.717 -1.285 -0.452 + -1.965 28.443 3.163 + 0.649 3.560 31.101 + + + Diagonalized sT*s matrix: + + sDSO 35.313 30.269 40.236 iso= 35.272 + sPSO -9.649 -0.251 -6.657 iso= -5.519 + --------------- --------------- --------------- + Total 25.664 30.018 33.579 iso= 29.754 + + Orientation: + X -0.3225257 0.9203830 0.2210709 + Y -0.7999064 -0.1401467 -0.5835312 + Z 0.5060898 0.3650398 -0.7814211 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.153 -1.727 0.872 + -1.890 30.473 -2.667 + 2.426 -3.153 39.610 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.836 1.172 0.828 + 1.085 -5.621 2.484 + -0.688 3.280 -7.326 + +Total shielding tensor (ppm): + 26.989 -0.556 1.700 + -0.805 24.852 -0.183 + 1.738 0.127 32.284 + + + Diagonalized sT*s matrix: + + sDSO 29.305 27.365 39.566 iso= 32.079 + sPSO -4.683 -0.662 -6.767 iso= -4.037 + --------------- --------------- --------------- + Total 24.622 26.703 32.799 iso= 28.041 + + Orientation: + X 0.3192197 -0.9031859 0.2869739 + Y 0.9449948 0.3261524 -0.0246876 + Z -0.0712997 0.2790696 0.9576202 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 39.512 4.032 3.116 + 3.711 28.339 5.389 + 2.665 4.552 21.501 + +Paramagnetic contribution to the shielding tensor (ppm): + -14.517 -5.909 -3.501 + -5.585 -2.405 -4.183 + -2.889 -3.375 2.532 + +Total shielding tensor (ppm): + 24.995 -1.877 -0.385 + -1.875 25.934 1.206 + -0.224 1.177 24.032 + + + Diagonalized sT*s matrix: + + sDSO 25.286 34.859 29.206 iso= 29.784 + sPSO -2.157 -10.772 -1.461 iso= -4.797 + --------------- --------------- --------------- + Total 23.129 24.086 27.745 iso= 24.987 + + Orientation: + X 0.5008464 -0.6599842 -0.5599765 + Y 0.6004214 -0.2010648 0.7739942 + Z -0.6234155 -0.7238741 0.2955661 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.533 2.740 0.394 + 4.268 35.444 2.350 + 1.296 1.671 28.443 + +Paramagnetic contribution to the shielding tensor (ppm): + -10.079 -6.213 -2.027 + -5.359 -6.653 -0.164 + -1.512 0.801 -3.381 + +Total shielding tensor (ppm): + 24.454 -3.473 -1.633 + -1.091 28.792 2.185 + -0.215 2.472 25.062 + + + Diagonalized sT*s matrix: + + sDSO 36.747 28.307 33.367 iso= 32.807 + sPSO -13.276 -4.320 -2.518 iso= -6.704 + --------------- --------------- --------------- + Total 23.471 23.988 30.849 iso= 26.103 + + Orientation: + X 0.8971020 -0.2883535 -0.3347541 + Y 0.4184168 0.3111332 0.8533015 + Z -0.1418994 -0.9055652 0.3997701 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 36.738 -7.937 -3.828 + -6.771 27.673 8.487 + -4.900 9.104 14.102 + +Paramagnetic contribution to the shielding tensor (ppm): + -11.898 7.133 3.511 + 4.917 0.251 -6.896 + 4.032 -7.405 11.425 + +Total shielding tensor (ppm): + 24.839 -0.804 -0.317 + -1.853 27.924 1.591 + -0.868 1.699 25.527 + + + Diagonalized sT*s matrix: + + sDSO 30.389 10.402 37.722 iso= 26.171 + sPSO -6.043 14.303 -8.482 iso= -0.074 + --------------- --------------- --------------- + Total 24.346 24.705 29.240 iso= 26.097 + + Orientation: + X 0.9264356 -0.1916885 -0.3239948 + Y 0.3744109 0.3796475 0.8459812 + Z -0.0391610 -0.9050543 0.4234893 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 39.302 5.757 0.817 + 7.771 32.615 -5.277 + 0.344 -2.440 21.962 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.285 -6.771 -0.037 + -9.014 -6.140 5.033 + 0.191 1.694 1.842 + +Total shielding tensor (ppm): + 26.017 -1.013 0.780 + -1.242 26.475 -0.245 + 0.535 -0.747 23.804 + + + Diagonalized sT*s matrix: + + sDSO 21.915 42.175 29.790 iso= 31.293 + sPSO 1.695 -17.056 -2.223 iso= -5.861 + --------------- --------------- --------------- + Total 23.610 25.119 27.567 iso= 25.432 + + Orientation: + X -0.2311364 -0.7391708 0.6326156 + Y 0.0724494 -0.6614940 -0.7464428 + Z 0.9702201 -0.1266975 0.2064479 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.389 3.079 -0.294 + -1.094 42.383 -10.344 + 0.041 -10.081 19.750 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.558 -3.600 0.891 + 1.022 -16.603 9.591 + 0.350 9.179 3.613 + +Total shielding tensor (ppm): + 26.948 -0.521 0.597 + -0.072 25.780 -0.752 + 0.391 -0.902 23.364 + + + Diagonalized sT*s matrix: + + sDSO 16.105 44.011 28.407 iso= 29.507 + sPSO 6.964 -18.139 -1.257 iso= -4.144 + --------------- --------------- --------------- + Total 23.069 25.872 27.150 iso= 25.364 + + Orientation: + X -0.1009503 0.3594785 -0.9276768 + Y 0.2793014 0.9051823 0.3203681 + Z 0.9548821 -0.2267602 -0.1917812 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.175 -7.507 -2.991 + -12.155 34.035 1.723 + -0.183 1.728 26.217 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.632 4.098 1.589 + 9.245 -1.953 -1.669 + -1.647 -1.152 -0.584 + +Total shielding tensor (ppm): + 29.543 -3.409 -1.402 + -2.909 32.082 0.054 + -1.829 0.575 25.633 + + + Diagonalized sT*s matrix: + + sDSO 25.490 23.943 42.994 iso= 30.809 + sPSO -0.550 4.000 -8.618 iso= -1.723 + --------------- --------------- --------------- + Total 24.939 27.943 34.375 iso= 29.086 + + Orientation: + X 0.4115081 -0.7106397 0.5706596 + Y 0.1459095 -0.5666877 -0.8109103 + Z 0.8996508 0.4169607 -0.1295075 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.458 1.122 5.765 + -4.026 27.213 -1.807 + 2.146 -2.401 37.944 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.348 -0.914 -2.975 + 4.839 -0.125 0.517 + 1.078 1.262 -6.230 + +Total shielding tensor (ppm): + 28.806 0.208 2.790 + 0.813 27.088 -1.290 + 3.225 -1.138 31.715 + + + Diagonalized sT*s matrix: + + sDSO 27.253 26.286 39.075 iso= 30.872 + sPSO -1.366 1.744 -5.385 iso= -1.669 + --------------- --------------- --------------- + Total 25.888 28.030 33.690 iso= 29.203 + + Orientation: + X -0.5690795 0.6415173 0.5143967 + Y 0.6938327 0.7103517 -0.1183074 + Z 0.4412989 -0.2895789 0.8493523 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 37.758 10.380 0.008 + 13.220 16.908 3.525 + -0.636 3.232 26.656 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.527 -9.210 -1.785 + -12.492 8.074 -4.251 + -2.674 -4.731 -1.474 + +Total shielding tensor (ppm): + 28.231 1.170 -1.777 + 0.728 24.982 -0.726 + -3.311 -1.499 25.183 + + + Diagonalized sT*s matrix: + + sDSO 31.973 10.970 38.381 iso= 27.108 + sPSO -8.447 13.854 -8.334 iso= -0.975 + --------------- --------------- --------------- + Total 23.526 24.824 30.046 iso= 26.132 + + Orientation: + X 0.3595993 0.4172292 -0.8346305 + Y 0.3921071 -0.8792251 -0.2705831 + Z 0.8467233 0.2299631 0.4797673 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.299 2.300 -2.318 + 3.347 23.028 3.631 + -1.966 6.278 40.725 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.082 -2.500 -1.942 + -3.077 1.773 -5.385 + -0.399 -7.102 -14.684 + +Total shielding tensor (ppm): + 27.217 -0.199 -4.260 + 0.270 24.802 -1.754 + -2.365 -0.824 26.040 + + + Diagonalized sT*s matrix: + + sDSO 36.290 20.378 35.384 iso= 30.684 + sPSO -13.507 4.768 -5.254 iso= -4.664 + --------------- --------------- --------------- + Total 22.782 25.146 30.131 iso= 26.020 + + Orientation: + X 0.5470233 0.4092180 -0.7302781 + Y 0.4523927 -0.8785235 -0.1534187 + Z 0.7043482 0.2464489 0.6657001 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 26.829 165.363 + 1 C 132.607 22.312 + 2 C 143.096 15.898 + 3 C 133.518 19.243 + 4 C 29.678 160.674 + 5 C 64.588 146.546 + 6 C 42.164 145.714 + 7 C 46.803 151.105 + 8 C 141.590 23.520 + 9 C 62.575 128.795 + 10 H 25.321 5.029 + 11 H 28.793 5.909 + 12 H 29.307 6.088 + 13 H 29.754 5.738 + 14 H 28.041 7.137 + 15 H 24.987 4.138 + 16 H 26.103 7.119 + 17 H 26.097 4.714 + 18 H 25.432 3.203 + 19 H 25.364 2.679 + 20 H 29.086 7.934 + 21 H 29.203 6.731 + 22 H 26.132 5.872 + 23 H 26.020 6.166 + + +NMR shielding tensor and spin rotation calculation done in 3.2 sec + +Maximum memory used throughout the entire PROP-calculation: 142.0 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 ... 140.744 sec (= 2.346 min) +Startup calculation ... 4.357 sec (= 0.073 min) 3.1 % +SCF iterations ... 67.885 sec (= 1.131 min) 48.2 % +Property integrals ... 57.669 sec (= 0.961 min) 41.0 % +SCF Response ... 6.571 sec (= 0.110 min) 4.7 % +Property calculations ... 4.262 sec (= 0.071 min) 3.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 21 seconds 504 msec diff --git a/Butadien/p_{0,10}/orca_opt.out b/Butadien/p_{0,10}/orca_opt.out new file mode 100644 index 0000000..509ab37 --- /dev/null +++ b/Butadien/p_{0,10}/orca_opt.out @@ -0,0 +1,8067 @@ + + ***************** + * 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 13:29:31 2026 + * Host name: algochem-pc1 + * Process ID: 49767 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,10} + *********************************** + + + +*************************************** +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 .... 72 + +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 .... 116 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.5078 0.405381 + 2. B(C 2,C 1) 1.5272 0.377419 + 3. B(C 3,C 2) 1.5164 0.392779 + 4. B(C 4,C 3) 1.4877 0.436376 + 5. B(C 5,C 4) 1.3245 0.794776 + 6. B(C 6,C 3) 1.5009 0.415732 + 7. B(C 7,C 6) 1.3259 0.790649 + 8. B(C 8,C 7) 1.4895 0.433522 + 9. B(C 8,C 1) 1.5023 0.413598 + 10. B(C 9,C 0) 1.3407 0.748943 + 11. B(H 10,C 0) 1.0834 0.368942 + 12. B(H 11,C 1) 1.1020 0.344613 + 13. B(H 12,C 2) 1.1067 0.338706 + 14. B(H 13,C 2) 1.1103 0.334186 + 15. B(H 14,C 3) 1.1071 0.338123 + 16. B(H 15,C 4) 1.0834 0.368902 + 17. B(H 16,C 5) 1.0766 0.378276 + 18. B(H 17,C 5) 1.0800 0.373634 + 19. B(H 18,C 6) 1.0784 0.375799 + 20. B(H 19,C 7) 1.0857 0.365858 + 21. B(H 20,C 8) 1.1291 0.311922 + 22. B(H 21,C 8) 1.1111 0.333288 + 23. B(H 22,C 9) 1.0886 0.361891 + 24. B(H 23,C 9) 1.0814 0.371637 + 25. A(C 9,C 0,H 10) 120.7443 0.365956 + 26. A(C 1,C 0,C 9) 120.9765 0.416121 + 27. A(C 1,C 0,H 10) 118.2793 0.330031 + 28. A(C 0,C 1,C 2) 107.4053 0.369121 + 29. A(C 2,C 1,C 8) 109.6133 0.370396 + 30. A(C 0,C 1,H 11) 109.8133 0.326338 + 31. A(C 2,C 1,H 11) 107.4313 0.322530 + 32. A(C 0,C 1,C 8) 110.1728 0.374985 + 33. A(C 8,C 1,H 11) 112.2507 0.327418 + 34. A(C 3,C 2,H 13) 107.6219 0.323015 + 35. A(H 12,C 2,H 13) 114.2848 0.284724 + 36. A(C 1,C 2,C 3) 105.8618 0.367126 + 37. A(C 1,C 2,H 13) 107.4930 0.320911 + 38. A(C 1,C 2,H 12) 109.6848 0.321618 + 39. A(C 3,C 2,H 12) 111.4798 0.323727 + 40. A(C 2,C 3,C 4) 109.9305 0.376415 + 41. A(C 4,C 3,C 6) 110.8961 0.380133 + 42. A(C 4,C 3,H 14) 111.6866 0.329293 + 43. A(C 2,C 3,H 14) 107.7990 0.323636 + 44. A(C 2,C 3,C 6) 104.8514 0.373279 + 45. A(C 6,C 3,H 14) 111.4030 0.326671 + 46. A(C 5,C 4,H 15) 120.2722 0.369698 + 47. A(C 3,C 4,H 15) 116.5789 0.334078 + 48. A(C 3,C 4,C 5) 123.1490 0.426124 + 49. A(H 16,C 5,H 17) 117.1726 0.294813 + 50. A(C 4,C 5,H 17) 119.7629 0.370509 + 51. A(C 4,C 5,H 16) 123.0645 0.371297 + 52. A(C 3,C 6,H 18) 118.4895 0.332423 + 53. A(C 3,C 6,C 7) 122.7426 0.422054 + 54. A(C 7,C 6,H 18) 118.7679 0.370545 + 55. A(C 6,C 7,C 8) 123.5599 0.425228 + 56. A(C 8,C 7,H 19) 116.3983 0.333256 + 57. A(C 6,C 7,H 19) 120.0418 0.368842 + 58. A(C 1,C 8,C 7) 111.5928 0.379363 + 59. A(H 20,C 8,H 21) 107.2929 0.280991 + 60. A(C 7,C 8,H 21) 112.0027 0.328155 + 61. A(C 1,C 8,H 21) 110.2818 0.325622 + 62. A(C 7,C 8,H 20) 106.8292 0.324596 + 63. A(C 1,C 8,H 20) 108.6319 0.322100 + 64. A(H 22,C 9,H 23) 119.7929 0.292514 + 65. A(C 0,C 9,H 23) 117.6856 0.366413 + 66. A(C 0,C 9,H 22) 122.5215 0.364749 + 67. D(C 8,C 1,C 0,H 10) -60.0000 0.012182 + 68. D(C 2,C 1,C 0,H 10) 59.3365 0.012182 + 69. D(H 11,C 1,C 0,C 9) -4.1359 0.012182 + 70. D(C 2,C 1,C 0,C 9) -120.6638 0.012182 + 71. D(C 8,C 1,C 0,C 9) 119.9997 0.012182 + 72. D(C 3,C 2,C 1,C 8) -70.9972 0.011361 + 73. D(C 3,C 2,C 1,C 0) 169.3087 0.011361 + 74. D(H 12,C 2,C 1,H 11) -69.1682 0.011361 + 75. D(H 12,C 2,C 1,C 0) 48.9146 0.011361 + 76. D(H 12,C 2,C 1,C 8) 168.6086 0.011361 + 77. D(C 3,C 2,C 1,H 11) 51.2259 0.011361 + 78. D(C 4,C 3,C 2,H 13) 68.8600 0.012258 + 79. D(C 4,C 3,C 2,C 1) -176.4237 0.012258 + 80. D(C 6,C 3,C 2,C 1) 64.3237 0.012258 + 81. D(C 4,C 3,C 2,H 12) -57.2063 0.012258 + 82. D(C 6,C 3,C 2,H 13) -50.3926 0.012258 + 83. D(C 6,C 3,C 2,H 12) -176.4589 0.012258 + 84. D(H 15,C 4,C 3,C 6) -60.0486 0.014055 + 85. D(C 5,C 4,C 3,H 14) -115.1451 0.014055 + 86. D(H 15,C 4,C 3,C 2) -175.5334 0.014055 + 87. D(C 5,C 4,C 3,C 6) 119.9512 0.014055 + 88. D(C 5,C 4,C 3,C 2) 4.4665 0.014055 + 89. D(H 17,C 5,C 4,H 15) -0.0016 0.045582 + 90. D(H 17,C 5,C 4,C 3) 179.9985 0.045582 + 91. D(H 16,C 5,C 4,H 15) 179.9979 0.045582 + 92. D(H 16,C 5,C 4,C 3) -0.0020 0.045582 + 93. D(H 18,C 6,C 3,C 2) 148.5116 0.012788 + 94. D(C 7,C 6,C 3,H 14) 84.8448 0.012788 + 95. D(C 7,C 6,C 3,C 4) -150.0915 0.012788 + 96. D(H 18,C 6,C 3,C 4) 29.9093 0.012788 + 97. D(C 7,C 6,C 3,C 2) -31.4892 0.012788 + 98. D(H 19,C 7,C 6,H 18) -0.0008 0.045060 + 99. D(H 19,C 7,C 6,C 3) -179.9999 0.045060 + 100. D(C 8,C 7,C 6,H 18) 179.9993 0.045060 + 101. D(C 8,C 7,C 6,C 3) 0.0001 0.045060 + 102. D(H 21,C 8,C 7,C 6) 121.4265 0.013875 + 103. D(H 20,C 8,C 7,H 19) 58.6316 0.013875 + 104. D(H 20,C 8,C 7,C 6) -121.3685 0.013875 + 105. D(C 1,C 8,C 7,H 19) 177.2314 0.013875 + 106. D(C 1,C 8,C 7,C 6) -2.7687 0.013875 + 107. D(H 20,C 8,C 1,H 11) 35.7987 0.013544 + 108. D(H 20,C 8,C 1,C 2) 155.0992 0.013544 + 109. D(H 20,C 8,C 1,C 0) -86.9169 0.013544 + 110. D(C 7,C 8,C 1,H 11) -81.7197 0.013544 + 111. D(C 7,C 8,C 1,C 2) 37.5808 0.013544 + 112. D(C 7,C 8,C 1,C 0) 155.5647 0.013544 + 113. D(H 23,C 9,C 0,H 10) 179.9999 0.039991 + 114. D(H 23,C 9,C 0,C 1) 0.0003 0.039991 + 115. D(H 22,C 9,C 0,H 10) -0.0004 0.039991 + 116. D(H 22,C 9,C 0,C 1) 180.0000 0.039991 + ----------------------------------------------------------------- + +Number of atoms .... 24 +Number of degrees of freedom .... 116 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.307922 0.502502 -0.056521 + C 1.041091 -0.261592 -0.347440 + C -0.129340 0.596222 0.128613 + C -1.378737 -0.068369 -0.416048 + C -2.576003 0.746537 -0.075842 + C -2.503650 1.922126 0.530002 + C -1.430594 -1.405583 0.263550 + C -0.340960 -2.070302 0.622568 + C 1.042608 -1.568482 0.393457 + C 3.152722 0.838585 -1.041785 + H 2.519196 0.773906 0.970831 + H 0.928983 -0.398665 -1.435085 + H -0.017396 1.627141 -0.257908 + H -0.166411 0.525255 1.236052 + H -1.254842 -0.176143 -1.510944 + H -3.538617 0.331534 -0.349628 + H -1.572125 2.376182 0.821810 + H -3.408942 2.467863 0.751191 + H -2.395461 -1.841966 0.467300 + H -0.429549 -3.035328 1.112039 + H 1.570019 -2.341029 -0.238895 + H 1.613101 -1.472767 1.342054 + H 4.073850 1.389738 -0.860369 + H 2.893136 0.542634 -2.049003 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.361341 0.949591 -0.106809 + 1 C 6.0000 0 12.011 1.967377 -0.494337 -0.656566 + 2 C 6.0000 0 12.011 -0.244417 1.126696 0.243043 + 3 C 6.0000 0 12.011 -2.605435 -0.129199 -0.786217 + 4 C 6.0000 0 12.011 -4.867940 1.410750 -0.143321 + 5 C 6.0000 0 12.011 -4.731213 3.632292 1.001559 + 6 C 6.0000 0 12.011 -2.703431 -2.656167 0.498037 + 7 C 6.0000 0 12.011 -0.644321 -3.912304 1.176483 + 8 C 6.0000 0 12.011 1.970244 -2.964001 0.743526 + 9 C 6.0000 0 12.011 5.957781 1.584696 -1.968688 + 10 H 1.0000 0 1.008 4.760591 1.462470 1.834605 + 11 H 1.0000 0 1.008 1.755523 -0.753368 -2.711918 + 12 H 1.0000 0 1.008 -0.032874 3.074851 -0.487375 + 13 H 1.0000 0 1.008 -0.314471 0.992588 2.335800 + 14 H 1.0000 0 1.008 -2.371308 -0.332862 -2.855270 + 15 H 1.0000 0 1.008 -6.687017 0.626508 -0.660701 + 16 H 1.0000 0 1.008 -2.970886 4.490333 1.552996 + 17 H 1.0000 0 1.008 -6.441967 4.663585 1.419545 + 18 H 1.0000 0 1.008 -4.526765 -3.480811 0.883069 + 19 H 1.0000 0 1.008 -0.811730 -5.735939 2.101449 + 20 H 1.0000 0 1.008 2.966906 -4.423904 -0.451446 + 21 H 1.0000 0 1.008 3.048319 -2.783126 2.536115 + 22 H 1.0000 0 1.008 7.698461 2.626224 -1.625862 + 23 H 1.0000 0 1.008 5.467235 1.025430 -3.872055 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.507758033624 0.00000000 0.00000000 + C 2 1 0 1.527213162321 107.40529976 0.00000000 + C 3 2 1 1.516354070068 105.86183671 169.30873373 + C 4 3 2 1.487702183244 109.93046856 183.57632463 + C 5 4 3 1.324496661327 123.14896573 4.46646725 + C 4 3 2 1.500894357325 104.85140962 64.32372422 + C 7 4 3 1.325913846085 122.74262298 328.51076269 + C 8 7 4 1.489488359587 123.55985291 0.00000000 + C 1 2 3 1.340665496157 120.97646780 239.33615332 + H 1 2 3 1.083396956889 118.27926801 59.33646510 + H 2 1 3 1.101965905561 109.81329700 116.52791035 + H 3 2 1 1.106672457025 109.68475157 48.91456628 + H 3 2 1 1.110329551463 107.49300008 284.11347942 + H 4 3 2 1.107141570404 107.79898802 305.53058847 + H 5 4 3 1.083426036608 116.57885211 184.46660785 + H 6 5 4 1.076595367641 123.06449208 0.00000000 + H 6 5 4 1.079956967733 119.76292197 179.99850439 + H 7 4 3 1.078384213941 118.48951717 148.51159888 + H 8 7 4 1.085681837113 120.04183832 180.00008824 + H 9 8 7 1.129097109213 106.82922731 238.63154944 + H 9 8 7 1.111062506200 112.00267384 121.42647438 + H 10 1 2 1.088649708055 122.52153219 179.99995991 + H 10 1 2 1.081415731956 117.68560601 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.849249759769 0.00000000 0.00000000 + C 2 1 0 2.886014624906 107.40529976 0.00000000 + C 3 2 1 2.865493914485 105.86183671 169.30873373 + C 4 3 2 2.811349695167 109.93046856 183.57632463 + C 5 4 3 2.502935955201 123.14896573 4.46646725 + C 4 3 2 2.836279291291 104.85140962 64.32372422 + C 7 4 3 2.505614046276 122.74262298 328.51076269 + C 8 7 4 2.814725079283 123.55985291 0.00000000 + C 1 2 3 2.533490624934 120.97646780 239.33615332 + H 1 2 3 2.047323542844 118.27926801 59.33646510 + H 2 1 3 2.082413770428 109.81329700 116.52791035 + H 3 2 1 2.091307863731 109.68475157 48.91456628 + H 3 2 1 2.098218770664 107.49300008 284.11347942 + H 4 3 2 2.092194359543 107.79898802 305.53058847 + H 5 4 3 2.047378495550 116.57885211 184.46660785 + H 6 5 4 2.034470401889 123.06449208 0.00000000 + H 6 5 4 2.040822905434 119.76292197 179.99850439 + H 7 4 3 2.037850831493 118.48951717 148.51159888 + H 8 7 4 2.051641340717 120.04183832 180.00008824 + H 9 8 7 2.133684315015 106.82922731 238.63154944 + H 9 8 7 2.099603854386 112.00267384 121.42647438 + H 10 1 2 2.057249803998 122.52153219 179.99995991 + H 10 1 2 2.043579570310 117.68560601 0.00000000 + +--------------------- +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 +--------------------------------- +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 + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4816 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12182 + la=0 lb=0: 1591 shell pairs + la=1 lb=0: 1807 shell pairs + la=1 lb=1: 539 shell pairs + la=2 lb=0: 526 shell pairs + la=2 lb=1: 305 shell pairs + la=2 lb=2: 48 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.44 + MB left = 4086.56 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 511.916660668611 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.036e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104416 +Total number of batches ... 1646 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4351 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 644 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 210 + Nuclear Repulsion ENuc .... 511.9166606686 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 73.992060528 + EX = -55.275092599 + EC = -2.432654424 + EX+EC = -57.707747023 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.3619742897378160 0.00e+00 9.33e-03 6.25e-02 1.46e-01 0.700 0.1 + 2 -388.4745530068633457 -1.13e-01 6.83e-03 3.87e-02 7.38e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.5165677778732629 -4.20e-02 2.78e-03 1.15e-02 2.45e-02 0.700 0.1 + 4 -388.5407509499123648 -2.42e-02 4.57e-03 2.57e-02 9.26e-03 0.000 0.1 + 5 -388.5942733300719851 -5.35e-02 1.09e-03 7.40e-03 5.82e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -388.5947151094218839 -4.42e-04 4.07e-04 2.93e-03 1.25e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -388.5947442697307110 -2.92e-05 2.95e-04 2.95e-03 2.30e-04 0.1 + 8 -388.5947418846697587 2.39e-06 1.02e-04 1.00e-03 5.93e-04 0.1 + 9 -388.5947470460658337 -5.16e-06 1.20e-04 9.05e-04 1.63e-04 0.1 + 10 -388.5947466509074388 3.95e-07 5.16e-05 3.46e-04 1.12e-04 0.1 + 11 -388.5947478491328297 -1.20e-06 2.51e-05 2.37e-04 3.86e-05 0.1 + 12 -388.5947477796407270 6.95e-08 1.26e-05 1.10e-04 8.57e-05 0.1 + 13 -388.5947478792152765 -9.96e-08 1.02e-05 7.10e-05 1.08e-05 0.1 + 14 -388.5947478779143580 1.30e-09 5.38e-06 2.90e-05 9.76e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.59474788323911 Eh -10574.20067 eV + +Components: +Nuclear Repulsion : 511.91666066861052 Eh 13929.96052 eV +Electronic Energy : -900.51140855184963 Eh -24504.16119 eV +One Electron Energy: -1537.84160483402502 Eh -41846.79752 eV +Two Electron Energy: 637.33019628217539 Eh 17342.63632 eV + +Virial components: +Potential Energy : -773.13220247314780 Eh -21037.99678 eV +Kinetic Energy : 384.53745458990863 Eh 10463.79611 eV +Virial Ratio : 2.01055110040622 + +DFT components: +N(Alpha) : 37.000063415239 electrons +N(Beta) : 37.000063415239 electrons +N(Total) : 74.000126830478 electrons +E(X) : -56.466241054262 Eh +E(C) : -2.442039509341 Eh +E(XC) : -58.908280563602 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.3009e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8973e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.3770e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2491e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.7575e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3731e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.901271 -269.4273 + 1 2.0000 -9.898837 -269.3611 + 2 2.0000 -9.897688 -269.3298 + 3 2.0000 -9.894335 -269.2386 + 4 2.0000 -9.892835 -269.1977 + 5 2.0000 -9.889637 -269.1107 + 6 2.0000 -9.889327 -269.1023 + 7 2.0000 -9.888316 -269.0748 + 8 2.0000 -9.884483 -268.9704 + 9 2.0000 -9.882220 -268.9089 + 10 2.0000 -0.779820 -21.2200 + 11 2.0000 -0.720337 -19.6014 + 12 2.0000 -0.692853 -18.8535 + 13 2.0000 -0.646413 -17.5898 + 14 2.0000 -0.642418 -17.4811 + 15 2.0000 -0.565763 -15.3952 + 16 2.0000 -0.542251 -14.7554 + 17 2.0000 -0.502261 -13.6672 + 18 2.0000 -0.484436 -13.1822 + 19 2.0000 -0.465793 -12.6749 + 20 2.0000 -0.445672 -12.1274 + 21 2.0000 -0.418832 -11.3970 + 22 2.0000 -0.398963 -10.8563 + 23 2.0000 -0.394007 -10.7215 + 24 2.0000 -0.377449 -10.2709 + 25 2.0000 -0.367559 -10.0018 + 26 2.0000 -0.354431 -9.6446 + 27 2.0000 -0.346572 -9.4307 + 28 2.0000 -0.331175 -9.0117 + 29 2.0000 -0.315525 -8.5859 + 30 2.0000 -0.310350 -8.4451 + 31 2.0000 -0.291331 -7.9275 + 32 2.0000 -0.287014 -7.8101 + 33 2.0000 -0.260304 -7.0832 + 34 2.0000 -0.229982 -6.2581 + 35 2.0000 -0.223447 -6.0803 + 36 2.0000 -0.214678 -5.8417 + 37 0.0000 -0.027286 -0.7425 + 38 0.0000 -0.017173 -0.4673 + 39 0.0000 -0.004585 -0.1248 + 40 0.0000 0.040836 1.1112 + 41 0.0000 0.045915 1.2494 + 42 0.0000 0.064010 1.7418 + 43 0.0000 0.077510 2.1091 + 44 0.0000 0.079710 2.1690 + 45 0.0000 0.087454 2.3798 + 46 0.0000 0.098636 2.6840 + 47 0.0000 0.105045 2.8584 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.013860 + 1 C : -0.099831 + 2 C : -0.019139 + 3 C : 0.041890 + 4 C : -0.048371 + 5 C : -0.011970 + 6 C : -0.048355 + 7 C : -0.069047 + 8 C : 0.126581 + 9 C : -0.029935 + 10 H : -0.001587 + 11 H : -0.001882 + 12 H : 0.028734 + 13 H : 0.025876 + 14 H : 0.031256 + 15 H : -0.004421 + 16 H : 0.022630 + 17 H : 0.011815 + 18 H : -0.015597 + 19 H : -0.010239 + 20 H : 0.027547 + 21 H : 0.021758 + 22 H : 0.021965 + 23 H : 0.014180 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.153799 s : 3.153799 + pz : 0.921893 p : 2.827158 + px : 0.949956 + py : 0.955309 + dz2 : 0.009436 d : 0.032903 + dxz : 0.007449 + dyz : 0.004923 + dx2y2 : 0.005721 + dxy : 0.005375 + + 1 C s : 3.084577 s : 3.084577 + pz : 1.012847 p : 2.972474 + px : 0.961099 + py : 0.998528 + dz2 : 0.010040 d : 0.042779 + dxz : 0.005651 + dyz : 0.006948 + dx2y2 : 0.009852 + dxy : 0.010288 + + 2 C s : 3.045637 s : 3.045637 + pz : 0.982588 p : 2.939254 + px : 0.961630 + py : 0.995035 + dz2 : 0.008937 d : 0.034248 + dxz : 0.005259 + dyz : 0.004082 + dx2y2 : 0.008392 + dxy : 0.007578 + + 3 C s : 2.957778 s : 2.957778 + pz : 1.022582 p : 2.957057 + px : 0.964069 + py : 0.970406 + dz2 : 0.010565 d : 0.043275 + dxz : 0.006255 + dyz : 0.006772 + dx2y2 : 0.010009 + dxy : 0.009675 + + 4 C s : 3.162733 s : 3.162733 + pz : 0.971270 p : 2.851530 + px : 0.924492 + py : 0.955768 + dz2 : 0.004631 d : 0.034108 + dxz : 0.004275 + dyz : 0.005377 + dx2y2 : 0.009353 + dxy : 0.010472 + + 5 C s : 3.100071 s : 3.100071 + pz : 1.011193 p : 2.887640 + px : 0.894185 + py : 0.982262 + dz2 : 0.003019 d : 0.024259 + dxz : 0.002438 + dyz : 0.003923 + dx2y2 : 0.005870 + dxy : 0.009008 + + 6 C s : 3.159940 s : 3.159940 + pz : 0.997743 p : 2.855168 + px : 0.916438 + py : 0.940987 + dz2 : 0.004362 d : 0.033246 + dxz : 0.004752 + dyz : 0.004818 + dx2y2 : 0.009080 + dxy : 0.010234 + + 7 C s : 3.169925 s : 3.169925 + pz : 0.983937 p : 2.865278 + px : 0.999895 + py : 0.881445 + dz2 : 0.002676 d : 0.033845 + dxz : 0.007761 + dyz : 0.003586 + dx2y2 : 0.011107 + dxy : 0.008715 + + 8 C s : 2.892659 s : 2.892659 + pz : 0.984943 p : 2.946370 + px : 0.998385 + py : 0.963042 + dz2 : 0.005450 d : 0.034390 + dxz : 0.007605 + dyz : 0.006382 + dx2y2 : 0.006860 + dxy : 0.008093 + + 9 C s : 3.110254 s : 3.110254 + pz : 0.949802 p : 2.896158 + px : 0.949059 + py : 0.997296 + dz2 : 0.008226 d : 0.023523 + dxz : 0.005572 + dyz : 0.003720 + dx2y2 : 0.002500 + dxy : 0.003505 + + 10 H s : 0.978310 s : 0.978310 + pz : 0.013177 p : 0.023277 + px : 0.004638 + py : 0.005462 + + 11 H s : 0.980822 s : 0.980822 + pz : 0.013126 p : 0.021060 + px : 0.004058 + py : 0.003876 + + 12 H s : 0.949507 s : 0.949507 + pz : 0.005348 p : 0.021759 + px : 0.004329 + py : 0.012082 + + 13 H s : 0.952530 s : 0.952530 + pz : 0.013236 p : 0.021594 + px : 0.004268 + py : 0.004090 + + 14 H s : 0.946941 s : 0.946941 + pz : 0.013066 p : 0.021803 + px : 0.004331 + py : 0.004406 + + 15 H s : 0.981283 s : 0.981283 + pz : 0.005438 p : 0.023137 + px : 0.012092 + py : 0.005608 + + 16 H s : 0.951760 s : 0.951760 + pz : 0.006070 p : 0.025610 + px : 0.013060 + py : 0.006480 + + 17 H s : 0.963800 s : 0.963800 + pz : 0.005636 p : 0.024385 + px : 0.011515 + py : 0.007234 + + 18 H s : 0.992042 s : 0.992042 + pz : 0.005459 p : 0.023554 + px : 0.012463 + py : 0.005633 + + 19 H s : 0.987242 s : 0.987242 + pz : 0.006932 p : 0.022997 + px : 0.003888 + py : 0.012177 + + 20 H s : 0.950651 s : 0.950651 + pz : 0.007168 p : 0.021802 + px : 0.006583 + py : 0.008050 + + 21 H s : 0.956089 s : 0.956089 + pz : 0.010869 p : 0.022152 + px : 0.006827 + py : 0.004456 + + 22 H s : 0.954318 s : 0.954318 + pz : 0.004701 p : 0.023717 + px : 0.011472 + py : 0.007544 + + 23 H s : 0.961422 s : 0.961422 + pz : 0.012980 p : 0.024398 + px : 0.005427 + py : 0.005991 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.014926 + 1 C : -0.040183 + 2 C : -0.022118 + 3 C : -0.048647 + 4 C : -0.018734 + 5 C : -0.060882 + 6 C : -0.033257 + 7 C : -0.038927 + 8 C : -0.037869 + 9 C : -0.072945 + 10 H : 0.023276 + 11 H : 0.028159 + 12 H : 0.026911 + 13 H : 0.031798 + 14 H : 0.042487 + 15 H : 0.022096 + 16 H : 0.022024 + 17 H : 0.022874 + 18 H : 0.021265 + 19 H : 0.024634 + 20 H : 0.044200 + 21 H : 0.035857 + 22 H : 0.022907 + 23 H : 0.020003 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.883807 s : 2.883807 + pz : 1.066804 p : 3.044333 + px : 1.017293 + py : 0.960236 + dz2 : 0.026358 d : 0.086786 + dxz : 0.021727 + dyz : 0.011890 + dx2y2 : 0.013032 + dxy : 0.013779 + + 1 C s : 2.832800 s : 2.832800 + pz : 1.048750 p : 3.099455 + px : 1.022052 + py : 1.028653 + dz2 : 0.027576 d : 0.107928 + dxz : 0.011771 + dyz : 0.017812 + dx2y2 : 0.023165 + dxy : 0.027605 + + 2 C s : 2.846002 s : 2.846002 + pz : 1.050094 p : 3.087828 + px : 1.003037 + py : 1.034697 + dz2 : 0.024041 d : 0.088288 + dxz : 0.012208 + dyz : 0.009899 + dx2y2 : 0.021715 + dxy : 0.020425 + + 3 C s : 2.827166 s : 2.827166 + pz : 1.043701 p : 3.111277 + px : 1.034966 + py : 1.032610 + dz2 : 0.028005 d : 0.110205 + dxz : 0.014157 + dyz : 0.017092 + dx2y2 : 0.025096 + dxy : 0.025854 + + 4 C s : 2.870945 s : 2.870945 + pz : 0.977620 p : 3.056253 + px : 1.025597 + py : 1.053036 + dz2 : 0.010395 d : 0.091536 + dxz : 0.010857 + dyz : 0.013601 + dx2y2 : 0.026142 + dxy : 0.030541 + + 5 C s : 2.876675 s : 2.876675 + pz : 1.013597 p : 3.114987 + px : 1.042748 + py : 1.058642 + dz2 : 0.007103 d : 0.069221 + dxz : 0.007027 + dyz : 0.011097 + dx2y2 : 0.017814 + dxy : 0.026181 + + 6 C s : 2.866223 s : 2.866223 + pz : 1.000809 p : 3.076882 + px : 1.067660 + py : 1.008413 + dz2 : 0.010058 d : 0.090152 + dxz : 0.011992 + dyz : 0.011840 + dx2y2 : 0.028098 + dxy : 0.028164 + + 7 C s : 2.866251 s : 2.866251 + pz : 0.991832 p : 3.082153 + px : 1.061778 + py : 1.028543 + dz2 : 0.006551 d : 0.090522 + dxz : 0.017267 + dyz : 0.009507 + dx2y2 : 0.031686 + dxy : 0.025512 + + 8 C s : 2.837233 s : 2.837233 + pz : 1.049613 p : 3.109465 + px : 1.034785 + py : 1.025067 + dz2 : 0.013332 d : 0.091172 + dxz : 0.020205 + dyz : 0.017929 + dx2y2 : 0.019731 + dxy : 0.019976 + + 9 C s : 2.887535 s : 2.887535 + pz : 1.062057 p : 3.118725 + px : 1.040122 + py : 1.016546 + dz2 : 0.023490 d : 0.066685 + dxz : 0.017556 + dyz : 0.009590 + dx2y2 : 0.006284 + dxy : 0.009766 + + 10 H s : 0.906758 s : 0.906758 + pz : 0.039119 p : 0.069966 + px : 0.014664 + py : 0.016183 + + 11 H s : 0.905663 s : 0.905663 + pz : 0.040106 p : 0.066179 + px : 0.012837 + py : 0.013236 + + 12 H s : 0.905842 s : 0.905842 + pz : 0.015341 p : 0.067247 + px : 0.013900 + py : 0.038006 + + 13 H s : 0.901425 s : 0.901425 + pz : 0.041419 p : 0.066778 + px : 0.013551 + py : 0.011807 + + 14 H s : 0.890355 s : 0.890355 + pz : 0.039802 p : 0.067158 + px : 0.013405 + py : 0.013950 + + 15 H s : 0.908189 s : 0.908189 + pz : 0.015908 p : 0.069715 + px : 0.037399 + py : 0.016408 + + 16 H s : 0.903665 s : 0.903665 + pz : 0.017724 p : 0.074311 + px : 0.038643 + py : 0.017944 + + 17 H s : 0.906848 s : 0.906848 + pz : 0.016373 p : 0.070278 + px : 0.033998 + py : 0.019907 + + 18 H s : 0.906850 s : 0.906850 + pz : 0.016948 p : 0.071885 + px : 0.035825 + py : 0.019112 + + 19 H s : 0.905676 s : 0.905676 + pz : 0.020885 p : 0.069690 + px : 0.012949 + py : 0.035857 + + 20 H s : 0.893436 s : 0.893436 + pz : 0.019922 p : 0.062364 + px : 0.017947 + py : 0.024495 + + 21 H s : 0.899298 s : 0.899298 + pz : 0.032684 p : 0.064846 + px : 0.019903 + py : 0.012259 + + 22 H s : 0.907978 s : 0.907978 + pz : 0.012635 p : 0.069114 + px : 0.033960 + py : 0.022520 + + 23 H s : 0.909429 s : 0.909429 + pz : 0.037900 p : 0.070568 + px : 0.014943 + py : 0.017726 + + + + ***************************** + * 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 6.0139 6.0000 -0.0139 4.0303 4.0303 0.0000 + 1 C 6.0998 6.0000 -0.0998 4.0976 4.0976 -0.0000 + 2 C 6.0191 6.0000 -0.0191 4.0629 4.0629 -0.0000 + 3 C 5.9581 6.0000 0.0419 3.9360 3.9360 0.0000 + 4 C 6.0484 6.0000 -0.0484 4.0436 4.0436 -0.0000 + 5 C 6.0120 6.0000 -0.0120 3.9661 3.9661 -0.0000 + 6 C 6.0484 6.0000 -0.0484 3.9607 3.9607 0.0000 + 7 C 6.0690 6.0000 -0.0690 4.0364 4.0364 0.0000 + 8 C 5.8734 6.0000 0.1266 3.8943 3.8943 -0.0000 + 9 C 6.0299 6.0000 -0.0299 3.9382 3.9382 0.0000 + 10 H 1.0016 1.0000 -0.0016 0.9890 0.9890 0.0000 + 11 H 1.0019 1.0000 -0.0019 0.9880 0.9880 0.0000 + 12 H 0.9713 1.0000 0.0287 0.9834 0.9834 -0.0000 + 13 H 0.9741 1.0000 0.0259 0.9900 0.9900 -0.0000 + 14 H 0.9687 1.0000 0.0313 0.9810 0.9810 0.0000 + 15 H 1.0044 1.0000 -0.0044 0.9814 0.9814 -0.0000 + 16 H 0.9774 1.0000 0.0226 0.9932 0.9932 -0.0000 + 17 H 0.9882 1.0000 0.0118 0.9722 0.9722 -0.0000 + 18 H 1.0156 1.0000 -0.0156 0.9891 0.9891 0.0000 + 19 H 1.0102 1.0000 -0.0102 0.9801 0.9801 0.0000 + 20 H 0.9725 1.0000 0.0275 0.9814 0.9814 -0.0000 + 21 H 0.9782 1.0000 0.0218 0.9943 0.9943 0.0000 + 22 H 0.9780 1.0000 0.0220 0.9740 0.9740 0.0000 + 23 H 0.9858 1.0000 0.0142 0.9853 0.9853 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0206 B( 0-C , 9-C ) : 1.9988 B( 0-C , 10-H ) : 0.9495 +B( 1-C , 2-C ) : 1.0323 B( 1-C , 8-C ) : 1.0450 B( 1-C , 11-H ) : 0.9055 +B( 2-C , 3-C ) : 1.1028 B( 2-C , 12-H ) : 0.9146 B( 2-C , 13-H ) : 0.9140 +B( 3-C , 4-C ) : 0.9963 B( 3-C , 6-C ) : 0.9579 B( 3-C , 14-H ) : 0.8616 +B( 4-C , 5-C ) : 2.0189 B( 4-C , 15-H ) : 0.9577 B( 5-C , 16-H ) : 0.9241 +B( 5-C , 17-H ) : 0.9405 B( 6-C , 7-C ) : 1.9247 B( 6-C , 18-H ) : 0.9611 +B( 7-C , 8-C ) : 1.0399 B( 7-C , 19-H ) : 0.9591 B( 8-C , 20-H ) : 0.9009 +B( 8-C , 21-H ) : 0.9047 B( 9-C , 22-H ) : 0.9447 B( 9-C , 23-H ) : 0.9446 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.181 sec +Sum of individual times .... 2.074 sec ( 95.1%) + +SCF preparation .... 0.427 sec ( 19.6%) +Fock matrix formation .... 1.465 sec ( 67.2%) + Startup .... 0.003 sec ( 0.2% of F) + Split-RI-J .... 0.513 sec ( 35.0% of F) + XC integration .... 0.982 sec ( 67.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.297 sec ( 30.3% of XC) + Density eval. .... 0.189 sec ( 19.3% of XC) + XC-Functional eval. .... 0.049 sec ( 5.0% of XC) + XC-Potential eval. .... 0.218 sec ( 22.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.019 sec ( 0.9%) +Total Energy calculation .... 0.010 sec ( 0.5%) +Population analysis .... 0.008 sec ( 0.4%) +Orbital Transformation .... 0.014 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.074 sec ( 3.4%) +SOSCF solution .... 0.055 sec ( 2.5%) +Finished LeanSCF after 2.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025063008 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.619810891402 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000483163 0.000209117 0.000006487 + 2 C : 0.000259357 -0.000039399 -0.000094035 + 3 C : -0.000039484 0.000222554 0.000049651 + 4 C : -0.000295778 0.000015890 -0.000157819 + 5 C : -0.000458866 0.000216674 -0.000063096 + 6 C : -0.000324309 0.000448645 0.000110343 + 7 C : -0.000289306 -0.000391291 0.000039317 + 8 C : -0.000039707 -0.000550000 0.000176351 + 9 C : 0.000217666 -0.000389098 0.000143041 + 10 C : 0.000465580 0.000214646 -0.000222501 + 11 H : 0.000128300 0.000063867 0.000032440 + 12 H : 0.000086761 -0.000000782 -0.000069628 + 13 H : -0.000009092 0.000124771 -0.000020839 + 14 H : -0.000005419 0.000032154 0.000055571 + 15 H : -0.000099296 0.000000115 -0.000104612 + 16 H : -0.000115046 0.000038688 -0.000018369 + 17 H : -0.000092338 0.000125702 0.000042435 + 18 H : -0.000067579 0.000071731 0.000025784 + 19 H : -0.000099104 -0.000118747 0.000023605 + 20 H : -0.000017795 -0.000134066 0.000056177 + 21 H : 0.000059307 -0.000147232 0.000006534 + 22 H : 0.000069558 -0.000097559 0.000078089 + 23 H : 0.000073493 0.000037363 -0.000024990 + 24 H : 0.000109933 0.000046256 -0.000069936 + +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 ... 0.0015655815 +RMS gradient ... 0.0001845056 +MAX gradient ... 0.0005499998 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001071355 0.008411631 0.026319449 + 2 C : -0.016931031 -0.029527507 -0.015354117 + 3 C : -0.007393123 0.008831924 0.013621512 + 4 C : -0.001244968 -0.007880954 -0.019070076 + 5 C : -0.003111516 0.007826243 0.010097749 + 6 C : 0.013017846 -0.008554677 -0.004276254 + 7 C : 0.011512309 0.000232455 0.014594587 + 8 C : -0.015029698 0.007444300 -0.008682943 + 9 C : -0.003351884 0.024728050 0.012505124 + 10 C : 0.000365028 -0.001658924 -0.012582885 + 11 H : -0.000751537 -0.002514994 -0.014693686 + 12 H : -0.002975909 0.002910199 0.004857833 + 13 H : -0.001187775 -0.001158932 -0.004528839 + 14 H : -0.000023095 -0.011170108 0.000362934 + 15 H : 0.004978313 0.001433846 0.005539917 + 16 H : 0.014237213 0.005005317 0.003237209 + 17 H : -0.012108074 -0.007158263 -0.004451631 + 18 H : 0.011781549 -0.008902457 -0.004133060 + 19 H : 0.016585571 0.006759878 -0.001536467 + 20 H : 0.002753476 0.010273499 -0.006668532 + 21 H : -0.001575294 -0.005684176 -0.009281631 + 22 H : 0.000140245 0.003126208 -0.001845711 + 23 H : -0.007087242 -0.004665166 0.000496700 + 24 H : -0.001529050 0.001892609 0.015472816 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0003100330 0.0000713591 0.0003549240 + +Norm of the Cartesian gradient ... 0.0841055913 +RMS gradient ... 0.0099119390 +MAX gradient ... 0.0295275068 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.719 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.6%) +RI-J Coulomb gradient .... 0.146 sec ( 20.3%) +XC gradient .... 0.513 sec ( 71.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.619810891 Eh +Current gradient norm .... 0.084105591 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 .... 0.936751841 +Lowest eigenvalues of augmented Hessian: + -0.027191095 0.012181942 0.014062915 0.015246238 0.022323242 +Length of the computed step .... 0.373625386 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.011182 + iter: 5 x= -0.040064 g= 3.660353 f(x)= 0.066852 + iter: 10 x= -0.056271 g= 1.057620 f(x)= 0.000000 +The output lambda is .... -0.056271 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0278543007 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1219659005 RMS(Int)= 0.8239896595 + Iter 5: RMS(Cart)= 0.0000000865 RMS(Int)= 0.0000000366 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0088880951 0.0001000000 NO + MAX gradient 0.0288408358 0.0003000000 NO + RMS step 0.0278543007 0.0020000000 NO + MAX step 0.0799999278 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0307 Max(Angles) 4.16 + Max(Dihed) 4.58 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) 1.5078 -0.004823 0.0055 1.5133 + 2. B(C 2,C 1) 1.5272 -0.017366 0.0218 1.5490 + 3. B(C 3,C 2) 1.5164 -0.022950 0.0267 1.5431 + 4. B(C 4,C 3) 1.4877 -0.025511 0.0274 1.5151 + 5. B(C 5,C 4) 1.3245 -0.027026 0.0168 1.3413 + 6. B(C 6,C 3) 1.5009 -0.014607 0.0164 1.5173 + 7. B(C 7,C 6) 1.3259 -0.028841 0.0180 1.3439 + 8. B(C 8,C 7) 1.4895 -0.015131 0.0162 1.5057 + 9. B(C 8,C 1) 1.5023 -0.027369 0.0307 1.5330 + 10. B(C 9,C 0) 1.3407 -0.008805 0.0058 1.3465 + 11. B(H 10,C 0) 1.0834 -0.014709 0.0183 1.1017 + 12. B(H 11,C 1) 1.1020 -0.004854 0.0064 1.1084 + 13. B(H 12,C 2) 1.1067 0.000381 -0.0005 1.1062 + 14. B(H 13,C 2) 1.1103 0.001078 -0.0015 1.1089 + 15. B(H 14,C 3) 1.1071 -0.005061 0.0068 1.1139 + 16. B(H 15,C 4) 1.0834 -0.015388 0.0192 1.1026 + 17. B(H 16,C 5) 1.0766 -0.014698 0.0179 1.0945 + 18. B(H 17,C 5) 1.0800 -0.015221 0.0187 1.0987 + 19. B(H 18,C 6) 1.0784 -0.017865 0.0219 1.1003 + 20. B(H 19,C 7) 1.0857 -0.012364 0.0155 1.1012 + 21. B(H 20,C 8) 1.1291 0.008354 -0.0120 1.1171 + 22. B(H 21,C 8) 1.1111 -0.001239 0.0017 1.1127 + 23. B(H 22,C 9) 1.0886 -0.008275 0.0105 1.0991 + 24. B(H 23,C 9) 1.0814 -0.014565 0.0180 1.0994 + 25. A(C 9,C 0,H 10) 120.74 0.004857 -0.54 120.20 + 26. A(C 1,C 0,C 9) 120.98 -0.014889 1.91 122.88 + 27. A(C 1,C 0,H 10) 118.28 0.010031 -1.36 116.92 + 28. A(C 0,C 1,C 2) 107.41 -0.008944 2.05 109.45 + 29. A(C 2,C 1,C 8) 109.61 0.006203 -0.35 109.27 + 30. A(C 0,C 1,H 11) 109.81 0.005061 -1.15 108.67 + 31. A(C 2,C 1,H 11) 107.43 -0.001506 0.01 107.44 + 32. A(C 0,C 1,C 8) 110.17 -0.004413 1.01 111.19 + 33. A(C 8,C 1,H 11) 112.25 0.003162 -1.45 110.80 + 34. A(C 3,C 2,H 13) 107.62 -0.004941 0.44 108.06 + 35. A(H 12,C 2,H 13) 114.28 0.008923 -2.43 111.86 + 36. A(C 1,C 2,C 3) 105.86 -0.012536 2.45 108.31 + 37. A(C 1,C 2,H 13) 107.49 0.003174 -0.08 107.41 + 38. A(C 1,C 2,H 12) 109.68 0.003118 -0.24 109.45 + 39. A(C 3,C 2,H 12) 111.48 0.000607 0.23 111.71 + 40. A(C 2,C 3,C 4) 109.93 -0.018131 4.16 114.09 + 41. A(C 4,C 3,C 6) 110.90 0.005883 -0.78 110.12 + 42. A(C 4,C 3,H 14) 111.69 0.007016 -2.14 109.55 + 43. A(C 2,C 3,H 14) 107.80 0.003265 -0.77 107.03 + 44. A(C 2,C 3,C 6) 104.85 -0.000876 1.36 106.21 + 45. A(C 6,C 3,H 14) 111.40 0.001703 -1.47 109.93 + 46. A(C 5,C 4,H 15) 120.27 0.012239 -1.49 118.78 + 47. A(C 3,C 4,H 15) 116.58 0.009747 -1.26 115.32 + 48. A(C 3,C 4,C 5) 123.15 -0.021986 2.75 125.90 + 49. A(H 16,C 5,H 17) 117.17 0.002077 -0.32 116.86 + 50. A(C 4,C 5,H 17) 119.76 -0.001655 0.24 120.00 + 51. A(C 4,C 5,H 16) 123.06 -0.000422 0.08 123.14 + 52. A(C 3,C 6,H 18) 118.49 0.000823 -0.26 118.23 + 53. A(C 3,C 6,C 7) 122.74 0.001196 0.11 122.86 + 54. A(C 7,C 6,H 18) 118.77 -0.002019 0.14 118.91 + 55. A(C 6,C 7,C 8) 123.56 -0.001221 0.38 123.94 + 56. A(C 8,C 7,H 19) 116.40 -0.001157 0.05 116.45 + 57. A(C 6,C 7,H 19) 120.04 0.002378 -0.43 119.61 + 58. A(C 1,C 8,C 7) 111.59 -0.005375 1.21 112.80 + 59. A(H 20,C 8,H 21) 107.29 0.002824 -0.99 106.30 + 60. A(C 7,C 8,H 21) 112.00 0.004782 -1.00 111.00 + 61. A(C 1,C 8,H 21) 110.28 -0.001507 0.07 110.35 + 62. A(C 7,C 8,H 20) 106.83 -0.001315 0.48 107.31 + 63. A(C 1,C 8,H 20) 108.63 0.000857 0.19 108.82 + 64. A(H 22,C 9,H 23) 119.79 0.005183 -0.80 119.00 + 65. A(C 0,C 9,H 23) 117.69 -0.006572 0.94 118.62 + 66. A(C 0,C 9,H 22) 122.52 0.001389 -0.14 122.38 + 67. D(C 8,C 1,C 0,H 10) -60.00 0.000814 -1.00 -61.00 + 68. D(C 2,C 1,C 0,H 10) 59.34 0.000454 0.38 59.72 + 69. D(H 11,C 1,C 0,C 9) -4.14 -0.003232 0.99 -3.15 + 70. D(C 2,C 1,C 0,C 9) -120.66 0.000874 0.44 -120.22 + 71. D(C 8,C 1,C 0,C 9) 120.00 0.001234 -0.94 119.06 + 72. D(C 3,C 2,C 1,C 8) -71.00 -0.008837 3.76 -67.24 + 73. D(C 3,C 2,C 1,C 0) 169.31 -0.001763 1.53 170.84 + 74. D(H 12,C 2,C 1,H 11) -69.17 0.002659 0.23 -68.94 + 75. D(H 12,C 2,C 1,C 0) 48.91 0.003121 -0.04 48.88 + 76. D(H 12,C 2,C 1,C 8) 168.61 -0.003954 2.19 170.80 + 77. D(C 3,C 2,C 1,H 11) 51.23 -0.002225 1.80 53.02 + 78. D(C 4,C 3,C 2,H 13) 68.86 0.006248 -2.63 66.23 + 79. D(C 4,C 3,C 2,C 1) -176.42 0.001592 -1.34 -177.77 + 80. D(C 6,C 3,C 2,C 1) 64.32 0.004346 -3.30 61.02 + 81. D(C 4,C 3,C 2,H 12) -57.21 -0.001963 -0.01 -57.22 + 82. D(C 6,C 3,C 2,H 13) -50.39 0.009002 -4.58 -54.98 + 83. D(C 6,C 3,C 2,H 12) -176.46 0.000791 -1.97 -178.43 + 84. D(H 15,C 4,C 3,C 6) -60.05 -0.004959 2.06 -57.99 + 85. D(C 5,C 4,C 3,H 14) -115.15 0.006121 -2.09 -117.23 + 86. D(H 15,C 4,C 3,C 2) -175.53 0.003477 -1.62 -177.15 + 87. D(C 5,C 4,C 3,C 6) 119.95 -0.005740 2.01 121.96 + 88. D(C 5,C 4,C 3,C 2) 4.47 0.002696 -1.67 2.80 + 89. D(H 17,C 5,C 4,H 15) -0.00 -0.000664 0.12 0.12 + 90. D(H 17,C 5,C 4,C 3) 180.00 0.000144 0.17 180.17 + 91. D(H 16,C 5,C 4,H 15) 180.00 -0.000396 -0.03 179.97 + 92. D(H 16,C 5,C 4,C 3) -0.00 0.000412 0.02 0.02 + 93. D(H 18,C 6,C 3,C 2) 148.51 -0.009010 2.75 151.26 + 94. D(C 7,C 6,C 3,H 14) 84.84 -0.004787 2.25 87.09 + 95. D(C 7,C 6,C 3,C 4) -150.09 0.010027 -2.22 -152.31 + 96. D(H 18,C 6,C 3,C 4) 29.91 0.009995 -2.58 27.33 + 97. D(C 7,C 6,C 3,C 2) -31.49 -0.008978 3.10 -28.38 + 98. D(H 19,C 7,C 6,H 18) -0.00 0.002254 -0.81 -0.81 + 99. D(H 19,C 7,C 6,C 3) -180.00 0.002223 -1.17 -181.17 + 100. D(C 8,C 7,C 6,H 18) 180.00 0.001250 -0.50 179.50 + 101. D(C 8,C 7,C 6,C 3) 0.00 0.001218 -0.86 -0.86 + 102. D(H 21,C 8,C 7,C 6) 121.43 -0.001785 0.07 121.49 + 103. D(H 20,C 8,C 7,H 19) 58.63 0.002478 -1.08 57.55 + 104. D(H 20,C 8,C 7,C 6) -121.37 0.003449 -1.39 -122.76 + 105. D(C 1,C 8,C 7,H 19) 177.23 -0.000304 0.12 177.35 + 106. D(C 1,C 8,C 7,C 6) -2.77 0.000667 -0.19 -2.96 + 107. D(H 20,C 8,C 1,H 11) 35.80 -0.001990 1.07 36.87 + 108. D(H 20,C 8,C 1,C 2) 155.10 0.002289 -0.07 155.03 + 109. D(H 20,C 8,C 1,C 0) -86.92 -0.007528 2.83 -84.09 + 110. D(C 7,C 8,C 1,H 11) -81.72 0.002240 -0.34 -82.06 + 111. D(C 7,C 8,C 1,C 2) 37.58 0.006519 -1.49 36.10 + 112. D(C 7,C 8,C 1,C 0) 155.56 -0.003299 1.41 156.98 + 113. D(H 23,C 9,C 0,H 10) 180.00 0.000595 -0.20 179.80 + 114. D(H 23,C 9,C 0,C 1) 0.00 0.000165 -0.25 -0.25 + 115. D(H 22,C 9,C 0,H 10) -0.00 0.000745 -0.29 -0.29 + 116. D(H 22,C 9,C 0,C 1) 180.00 0.000314 -0.34 179.66 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.976 %) +Internal coordinates : 0.000 s ( 1.383 %) +B/P matrices and projection : 0.003 s (57.079 %) +Hessian update/contruction : 0.000 s ( 5.411 %) +Making the step : 0.001 s (27.136 %) +Converting the step to Cartesian: 0.000 s ( 1.668 %) +Storing new data : 0.000 s ( 0.488 %) +Checking convergence : 0.000 s ( 0.386 %) +Final printing : 0.000 s ( 5.431 %) +Total time : 0.005 s + +Time for energy+gradient : 5.802 s +Time for complete geometry iter : 6.434 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.401126 0.478461 -0.090714 + C 1.101565 -0.250010 -0.356248 + C -0.086599 0.629104 0.107272 + C -1.394201 -0.028052 -0.382135 + C -2.645148 0.757296 -0.044645 + C -2.683807 1.948903 0.569902 + C -1.449122 -1.396574 0.270685 + C -0.347097 -2.083011 0.617410 + C 1.056928 -1.590957 0.385575 + C 3.273066 0.797092 -1.065972 + H 2.616851 0.748323 0.955414 + H 0.996368 -0.400991 -1.449239 + H 0.032991 1.652066 -0.296264 + H -0.092071 0.620752 1.216095 + H -1.310838 -0.138377 -1.487451 + H -3.594701 0.282105 -0.341665 + H -1.786045 2.483558 0.895608 + H -3.649708 2.432631 0.770324 + H -2.436547 -1.838348 0.471708 + H -0.448564 -3.064469 1.106334 + H 1.581346 -2.361022 -0.230766 + H 1.618689 -1.522230 1.343648 + H 4.212217 1.331348 -0.864396 + H 3.033301 0.512402 -2.100480 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.537471 0.904159 -0.171425 + 1 C 6.0000 0 12.011 2.081657 -0.472451 -0.673211 + 2 C 6.0000 0 12.011 -0.163648 1.188835 0.202715 + 3 C 6.0000 0 12.011 -2.634657 -0.053010 -0.722131 + 4 C 6.0000 0 12.011 -4.998606 1.431082 -0.084367 + 5 C 6.0000 0 12.011 -5.071660 3.682892 1.076959 + 6 C 6.0000 0 12.011 -2.738444 -2.639142 0.511520 + 7 C 6.0000 0 12.011 -0.655918 -3.936321 1.166736 + 8 C 6.0000 0 12.011 1.997305 -3.006472 0.728630 + 9 C 6.0000 0 12.011 6.185198 1.506286 -2.014396 + 10 H 1.0000 0 1.008 4.945132 1.414125 1.805470 + 11 H 1.0000 0 1.008 1.882863 -0.757763 -2.738664 + 12 H 1.0000 0 1.008 0.062344 3.121952 -0.559857 + 13 H 1.0000 0 1.008 -0.173990 1.173052 2.298087 + 14 H 1.0000 0 1.008 -2.477124 -0.261495 -2.810875 + 15 H 1.0000 0 1.008 -6.793001 0.533101 -0.645653 + 16 H 1.0000 0 1.008 -3.375136 4.693245 1.692455 + 17 H 1.0000 0 1.008 -6.896948 4.597007 1.455702 + 18 H 1.0000 0 1.008 -4.604406 -3.473974 0.891399 + 19 H 1.0000 0 1.008 -0.847664 -5.791007 2.090668 + 20 H 1.0000 0 1.008 2.988310 -4.461685 -0.436085 + 21 H 1.0000 0 1.008 3.058879 -2.876598 2.539126 + 22 H 1.0000 0 1.008 7.959937 2.515882 -1.633471 + 23 H 1.0000 0 1.008 5.732107 0.968299 -3.969332 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.513286383801 0.00000000 0.00000000 + C 2 1 0 1.549008334325 109.45145419 0.00000000 + C 3 2 1 1.543112508479 108.26328865 170.83602329 + C 4 3 2 1.515104297021 114.09486140 182.26427913 + C 5 4 3 1.341301221076 125.89848893 2.78838553 + C 4 3 2 1.517248234315 106.16067056 60.97027573 + C 7 4 3 1.343828765554 122.82434246 331.61257852 + C 8 7 4 1.505706292313 123.91963312 359.14202800 + C 1 2 3 1.346452015349 122.88437674 239.79579376 + H 1 2 3 1.101701899211 116.91627196 59.73809967 + H 2 1 3 1.108372755315 108.66976650 117.04597044 + H 3 2 1 1.106161441978 109.43609977 48.87552471 + H 3 2 1 1.108868315397 107.38168294 287.26538145 + H 4 3 2 1.113931731148 107.06556023 303.60951913 + H 5 4 3 1.102577670519 115.31895788 182.85118348 + H 6 5 4 1.094494094315 123.13969761 0.02576063 + H 6 5 4 1.098693327615 120.00378349 180.17715155 + H 7 4 3 1.100264263295 118.24581944 151.24803037 + H 8 7 4 1.101181380562 119.62122990 178.82252085 + H 9 8 7 1.117090196526 107.30295222 237.23454005 + H 9 8 7 1.112745646184 110.99979137 121.48634606 + H 10 1 2 1.099121169191 122.37922868 179.65478770 + H 10 1 2 1.099427984370 118.62290702 359.74409426 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.859696827576 0.00000000 0.00000000 + C 2 1 0 2.927201531035 109.45145419 0.00000000 + C 3 2 1 2.916060034854 108.26328865 170.83602329 + C 4 3 2 2.863132185696 114.09486140 182.26427913 + C 5 4 3 2.534691970928 125.89848893 2.78838553 + C 4 3 2 2.867183640031 106.16067056 60.97027573 + C 7 4 3 2.539468337783 122.82434246 331.61257852 + C 8 7 4 2.845372530594 123.91963312 359.14202800 + C 1 2 3 2.544425561476 122.88437674 239.79579376 + H 1 2 3 2.081914870729 116.91627196 59.73809967 + H 2 1 3 2.094520961846 108.66976650 117.04597044 + H 3 2 1 2.090342185242 109.43609977 48.87552471 + H 3 2 1 2.095457434682 107.38168294 287.26538145 + H 4 3 2 2.105025903755 107.06556023 303.60951913 + H 5 4 3 2.083569838658 115.31895788 182.85118348 + H 6 5 4 2.068294093449 123.13969761 0.02576063 + H 6 5 4 2.076229494360 120.00378349 180.17715155 + H 7 4 3 2.079198132568 118.24581944 151.24803037 + H 8 7 4 2.080931233035 119.62122990 178.82252085 + H 9 8 7 2.110994538323 107.30295222 237.23454005 + H 9 8 7 2.102784528000 110.99979137 121.48634606 + H 10 1 2 2.077037997767 122.37922868 179.65478770 + H 10 1 2 2.077617794429 118.62290702 359.74409426 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4773 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 12001 + la=0 lb=0: 1581 shell pairs + la=1 lb=0: 1794 shell pairs + la=1 lb=1: 536 shell pairs + la=2 lb=0: 515 shell pairs + la=2 lb=1: 299 shell pairs + la=2 lb=2: 48 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.72 + MB left = 4086.28 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.113113747200 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.879e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104596 +Total number of batches ... 1649 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4358 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.6 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 -388.6034141498806775 0.00e+00 1.38e-03 1.74e-02 3.09e-02 0.700 0.1 + 2 -388.6053272643837317 -1.91e-03 1.20e-03 1.46e-02 2.36e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6067451193357556 -1.42e-03 9.00e-04 1.06e-02 1.70e-02 0.700 0.1 + 4 -388.6077383816789279 -9.93e-04 2.19e-03 2.59e-02 1.20e-02 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6100639936148582 -2.33e-03 9.49e-05 7.58e-04 5.47e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6100659374087627 -1.94e-06 8.01e-05 6.83e-04 9.17e-05 0.1 + 7 -388.6100654536962793 4.84e-07 4.58e-05 3.93e-04 1.30e-04 0.1 + 8 -388.6100666909044321 -1.24e-06 2.53e-05 2.40e-04 4.63e-05 0.1 + 9 -388.6100664708063732 2.20e-07 1.87e-05 1.82e-04 1.12e-04 0.1 + 10 -388.6100667312589394 -2.60e-07 4.09e-06 2.48e-05 4.06e-06 0.1 + 11 -388.6100667291992750 2.06e-09 2.48e-06 1.48e-05 6.45e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61006673146539 Eh -10574.61752 eV + +Components: +Nuclear Repulsion : 502.11311374719969 Eh 13663.19245 eV +Electronic Energy : -890.72318047866509 Eh -24237.80997 eV +One Electron Energy: -1518.37787613945761 Eh -41317.16253 eV +Two Electron Energy: 627.65469566079253 Eh 17079.35257 eV + +Virial components: +Potential Energy : -772.56280465064026 Eh -21022.50268 eV +Kinetic Energy : 383.95273791917487 Eh 10447.88516 eV +Virial Ratio : 2.01212995338315 + +DFT components: +N(Alpha) : 37.000049572400 electrons +N(Beta) : 37.000049572400 electrons +N(Total) : 74.000099144801 electrons +E(X) : -56.329354745631 Eh +E(C) : -2.429668780129 Eh +E(XC) : -58.759023525760 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.0597e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4842e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4790e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.4654e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.4476e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.6356e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024384053 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.634450784543 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000457246 0.000200763 0.000001391 + 2 C : 0.000246004 -0.000018832 -0.000088723 + 3 C : -0.000009132 0.000231913 0.000035814 + 4 C : -0.000283657 0.000025829 -0.000153309 + 5 C : -0.000448596 0.000202081 -0.000060412 + 6 C : -0.000338386 0.000424010 0.000112649 + 7 C : -0.000288672 -0.000383378 0.000038690 + 8 C : -0.000042378 -0.000539734 0.000172564 + 9 C : 0.000206467 -0.000384841 0.000140010 + 10 C : 0.000450990 0.000198010 -0.000213862 + 11 H : 0.000123858 0.000061333 0.000031636 + 12 H : 0.000083575 0.000003213 -0.000069025 + 13 H : 0.000003794 0.000126967 -0.000025368 + 14 H : 0.000007346 0.000044820 0.000060401 + 15 H : -0.000093822 0.000004938 -0.000100619 + 16 H : -0.000110732 0.000035929 -0.000017102 + 17 H : -0.000084666 0.000115742 0.000042117 + 18 H : -0.000061495 0.000063637 0.000024460 + 19 H : -0.000094186 -0.000114659 0.000023247 + 20 H : -0.000018540 -0.000128841 0.000053943 + 21 H : 0.000055503 -0.000145604 0.000005093 + 22 H : 0.000065060 -0.000098512 0.000077690 + 23 H : 0.000071067 0.000034180 -0.000023666 + 24 H : 0.000103349 0.000041037 -0.000067620 + +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 ... 0.0015206257 +RMS gradient ... 0.0001792075 +MAX gradient ... 0.0005397344 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000401411 0.004461492 0.012210264 + 2 C : -0.004483107 -0.015834587 -0.011935122 + 3 C : 0.000339410 0.009846080 0.010881671 + 4 C : -0.002623856 -0.006051380 -0.016708209 + 5 C : -0.006084862 0.000654854 0.004266063 + 6 C : 0.005963075 0.000655083 0.000086176 + 7 C : 0.003965587 0.004718384 0.007269927 + 8 C : -0.004283931 0.000211942 -0.004102787 + 9 C : 0.003331208 0.009504735 0.009200892 + 10 C : 0.003354259 0.000853244 -0.005930023 + 11 H : 0.000448944 -0.000245601 -0.003020496 + 12 H : -0.001248295 0.002201488 0.001527622 + 13 H : 0.000533363 -0.002047025 -0.002356915 + 14 H : 0.000802786 -0.007717208 -0.000917010 + 15 H : 0.004081454 0.000779614 0.001895361 + 16 H : 0.001768375 0.001380951 0.000549101 + 17 H : -0.003716158 -0.001518219 -0.000931582 + 18 H : 0.001126034 -0.001635551 -0.000878776 + 19 H : 0.002466869 0.000539020 0.000712940 + 20 H : 0.001034698 0.001238511 -0.001005866 + 21 H : -0.002909529 -0.001743581 -0.004124034 + 22 H : 0.000524814 0.001281653 -0.001041745 + 23 H : -0.001056067 -0.000619559 0.000925813 + 24 H : -0.002933662 -0.000914340 0.003426735 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002025620 0.0002087617 0.0002665519 + +Norm of the Cartesian gradient ... 0.0421209760 +RMS gradient ... 0.0049640046 +MAX gradient ... 0.0167082092 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.699 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.7%) +RI-J Coulomb gradient .... 0.147 sec ( 21.0%) +XC gradient .... 0.492 sec ( 70.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.4 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 .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.634450785 Eh +Current gradient norm .... 0.042120976 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 .... 0.959152139 +Lowest eigenvalues of augmented Hessian: + -0.005059952 0.012181905 0.014059802 0.015354415 0.022337874 +Length of the computed step .... 0.294938345 +The final length of the internal step .... 0.294938345 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0273843379 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0634847621 RMS(Int)= 0.8185021382 + Iter 5: RMS(Cart)= 0.0000000535 RMS(Int)= 0.0000000453 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002750055 +Previously predicted energy change .... -0.014516693 +Actually observed energy change .... -0.014639893 +Ratio of predicted to observed change .... 1.008486807 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0146398931 0.0000050000 NO + RMS gradient 0.0023686790 0.0001000000 NO + MAX gradient 0.0081755529 0.0003000000 NO + RMS step 0.0273843379 0.0020000000 NO + MAX step 0.1115035130 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0138 Max(Angles) 2.44 + Max(Dihed) 6.39 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) 1.5133 0.002537 -0.0043 1.5090 + 2. B(C 2,C 1) 1.5490 -0.002019 0.0044 1.5534 + 3. B(C 3,C 2) 1.5431 0.000223 0.0015 1.5447 + 4. B(C 4,C 3) 1.5151 0.001228 -0.0016 1.5135 + 5. B(C 5,C 4) 1.3413 -0.003101 0.0032 1.3445 + 6. B(C 6,C 3) 1.5172 -0.002868 0.0051 1.5224 + 7. B(C 7,C 6) 1.3438 -0.005077 0.0044 1.3483 + 8. B(C 8,C 7) 1.5057 -0.002451 0.0028 1.5085 + 9. B(C 8,C 1) 1.5331 -0.008176 0.0138 1.5470 + 10. B(C 9,C 0) 1.3465 0.000563 -0.0003 1.3461 + 11. B(H 10,C 0) 1.1017 -0.002838 0.0054 1.1071 + 12. B(H 11,C 1) 1.1084 -0.001688 0.0034 1.1118 + 13. B(H 12,C 2) 1.1062 -0.000976 0.0020 1.1081 + 14. B(H 13,C 2) 1.1089 -0.000862 0.0018 1.1106 + 15. B(H 14,C 3) 1.1139 -0.001651 0.0034 1.1173 + 16. B(H 15,C 4) 1.1026 -0.002268 0.0043 1.1069 + 17. B(H 16,C 5) 1.0945 -0.004065 0.0075 1.1020 + 18. B(H 17,C 5) 1.0987 -0.001871 0.0036 1.1022 + 19. B(H 18,C 6) 1.1003 -0.002300 0.0043 1.1046 + 20. B(H 19,C 7) 1.1012 -0.001647 0.0032 1.1043 + 21. B(H 20,C 8) 1.1171 0.002113 -0.0046 1.1125 + 22. B(H 21,C 8) 1.1127 -0.000556 0.0011 1.1139 + 23. B(H 22,C 9) 1.0991 -0.001032 0.0020 1.1011 + 24. B(H 23,C 9) 1.0994 -0.002352 0.0045 1.1039 + 25. A(C 9,C 0,H 10) 120.20 0.002628 -0.44 119.75 + 26. A(C 1,C 0,C 9) 122.88 -0.007640 1.47 124.36 + 27. A(C 1,C 0,H 10) 116.92 0.005011 -1.03 115.89 + 28. A(C 0,C 1,C 2) 109.45 -0.003002 1.35 110.80 + 29. A(C 2,C 1,C 8) 109.22 0.000785 0.57 109.80 + 30. A(C 0,C 1,H 11) 108.67 0.001449 -0.76 107.91 + 31. A(C 2,C 1,H 11) 107.43 -0.000814 0.07 107.50 + 32. A(C 0,C 1,C 8) 111.17 -0.001367 0.32 111.49 + 33. A(C 8,C 1,H 11) 110.81 0.002893 -1.45 109.36 + 34. A(C 3,C 2,H 13) 108.04 -0.002840 0.43 108.48 + 35. A(H 12,C 2,H 13) 111.86 0.006009 -2.44 109.41 + 36. A(C 1,C 2,C 3) 108.26 -0.002683 1.68 109.95 + 37. A(C 1,C 2,H 13) 107.38 -0.000770 0.75 108.14 + 38. A(C 1,C 2,H 12) 109.44 0.000207 0.15 109.59 + 39. A(C 3,C 2,H 12) 111.70 -0.000227 -0.27 111.43 + 40. A(C 2,C 3,C 4) 114.09 -0.000916 0.51 114.60 + 41. A(C 4,C 3,C 6) 109.99 -0.000049 0.25 110.23 + 42. A(C 4,C 3,H 14) 109.52 0.003458 -1.84 107.68 + 43. A(C 2,C 3,H 14) 107.07 -0.000813 0.02 107.09 + 44. A(C 2,C 3,C 6) 106.16 -0.003289 2.43 108.59 + 45. A(C 6,C 3,H 14) 109.90 0.001500 -1.16 108.74 + 46. A(C 5,C 4,H 15) 118.78 0.001276 -0.23 118.55 + 47. A(C 3,C 4,H 15) 115.32 0.002080 -0.42 114.90 + 48. A(C 3,C 4,C 5) 125.90 -0.003355 0.65 126.55 + 49. A(H 16,C 5,H 17) 116.86 0.000302 -0.07 116.79 + 50. A(C 4,C 5,H 17) 120.00 -0.001976 0.40 120.41 + 51. A(C 4,C 5,H 16) 123.14 0.001673 -0.33 122.81 + 52. A(C 3,C 6,H 18) 118.25 0.000178 -0.20 118.04 + 53. A(C 3,C 6,C 7) 122.82 0.001578 -0.00 122.82 + 54. A(C 7,C 6,H 18) 118.93 -0.001754 0.21 119.14 + 55. A(C 6,C 7,C 8) 123.92 -0.000077 0.13 124.05 + 56. A(C 8,C 7,H 19) 116.46 -0.000880 0.13 116.59 + 57. A(C 6,C 7,H 19) 119.62 0.000959 -0.26 119.36 + 58. A(C 1,C 8,C 7) 112.80 -0.001351 0.73 113.53 + 59. A(H 20,C 8,H 21) 106.30 0.001098 -0.82 105.48 + 60. A(C 7,C 8,H 21) 111.00 0.002753 -1.04 109.96 + 61. A(C 1,C 8,H 21) 110.36 -0.000995 -0.14 110.22 + 62. A(C 7,C 8,H 20) 107.30 -0.001495 0.93 108.23 + 63. A(C 1,C 8,H 20) 108.80 0.000076 0.33 109.14 + 64. A(H 22,C 9,H 23) 119.00 0.003520 -0.82 118.18 + 65. A(C 0,C 9,H 23) 118.62 -0.004699 1.01 119.63 + 66. A(C 0,C 9,H 22) 122.38 0.001178 -0.19 122.19 + 67. D(C 8,C 1,C 0,H 10) -61.01 0.001291 -1.16 -62.17 + 68. D(C 2,C 1,C 0,H 10) 59.74 -0.000588 0.55 60.29 + 69. D(H 11,C 1,C 0,C 9) -3.16 -0.002069 1.04 -2.12 + 70. D(C 2,C 1,C 0,C 9) -120.20 -0.000237 0.62 -119.59 + 71. D(C 8,C 1,C 0,C 9) 119.05 0.001642 -1.10 117.95 + 72. D(C 3,C 2,C 1,C 8) -67.24 -0.004590 3.68 -63.56 + 73. D(C 3,C 2,C 1,C 0) 170.84 -0.001507 2.16 172.99 + 74. D(H 12,C 2,C 1,H 11) -68.95 0.000673 1.56 -67.39 + 75. D(H 12,C 2,C 1,C 0) 48.88 0.000313 1.41 50.28 + 76. D(H 12,C 2,C 1,C 8) 170.80 -0.002770 2.93 173.73 + 77. D(C 3,C 2,C 1,H 11) 53.01 -0.001147 2.31 55.32 + 78. D(C 4,C 3,C 2,H 13) 66.26 0.003055 -4.37 61.90 + 79. D(C 4,C 3,C 2,C 1) -177.74 -0.000750 -2.47 -180.21 + 80. D(C 6,C 3,C 2,C 1) 60.97 0.002173 -4.49 56.48 + 81. D(C 4,C 3,C 2,H 12) -57.17 -0.002396 -1.39 -58.56 + 82. D(C 6,C 3,C 2,H 13) -55.03 0.005977 -6.39 -61.42 + 83. D(C 6,C 3,C 2,H 12) -178.47 0.000526 -3.41 -181.88 + 84. D(H 15,C 4,C 3,C 6) -58.00 -0.002678 1.98 -56.02 + 85. D(C 5,C 4,C 3,H 14) -117.19 0.001409 -1.09 -118.28 + 86. D(H 15,C 4,C 3,C 2) -177.15 0.002184 -1.48 -178.63 + 87. D(C 5,C 4,C 3,C 6) 121.94 -0.002613 1.52 123.46 + 88. D(C 5,C 4,C 3,C 2) 2.79 0.002249 -1.94 0.85 + 89. D(H 17,C 5,C 4,H 15) 0.11 -0.000038 -0.17 -0.06 + 90. D(H 17,C 5,C 4,C 3) -179.82 -0.000106 0.30 -179.52 + 91. D(H 16,C 5,C 4,H 15) 179.96 -0.000013 -0.17 179.80 + 92. D(H 16,C 5,C 4,C 3) 0.03 -0.000080 0.31 0.33 + 93. D(H 18,C 6,C 3,C 2) 151.25 -0.001954 2.86 154.11 + 94. D(C 7,C 6,C 3,H 14) 87.07 -0.004130 4.64 91.71 + 95. D(C 7,C 6,C 3,C 4) -152.28 0.001082 1.65 -150.64 + 96. D(H 18,C 6,C 3,C 4) 27.35 0.001273 0.70 28.05 + 97. D(C 7,C 6,C 3,C 2) -28.39 -0.002144 3.81 -24.58 + 98. D(H 19,C 7,C 6,H 18) -0.81 0.000667 -0.41 -1.22 + 99. D(H 19,C 7,C 6,C 3) 178.82 0.000865 -1.36 177.46 + 100. D(C 8,C 7,C 6,H 18) 179.51 0.000193 -0.18 179.33 + 101. D(C 8,C 7,C 6,C 3) -0.86 0.000392 -1.13 -1.99 + 102. D(H 21,C 8,C 7,C 6) 121.49 -0.000139 -1.40 120.09 + 103. D(H 20,C 8,C 7,H 19) 57.54 0.001307 -2.17 55.37 + 104. D(H 20,C 8,C 7,C 6) -122.77 0.001773 -2.39 -125.16 + 105. D(C 1,C 8,C 7,H 19) 177.36 -0.000400 -0.77 176.58 + 106. D(C 1,C 8,C 7,C 6) -2.95 0.000066 -0.99 -3.95 + 107. D(H 20,C 8,C 1,H 11) 36.87 -0.001382 2.04 38.91 + 108. D(H 20,C 8,C 1,C 2) 155.03 -0.000162 1.60 156.62 + 109. D(H 20,C 8,C 1,C 0) -84.09 -0.004262 3.80 -80.29 + 110. D(C 7,C 8,C 1,H 11) -82.07 0.001276 0.25 -81.82 + 111. D(C 7,C 8,C 1,C 2) 36.09 0.002496 -0.19 35.89 + 112. D(C 7,C 8,C 1,C 0) 156.97 -0.001604 2.01 158.98 + 113. D(H 23,C 9,C 0,H 10) 179.80 0.000290 -0.07 179.73 + 114. D(H 23,C 9,C 0,C 1) -0.26 -0.000071 -0.14 -0.39 + 115. D(H 22,C 9,C 0,H 10) -0.29 0.000331 -0.11 -0.39 + 116. D(H 22,C 9,C 0,C 1) 179.65 -0.000030 -0.18 179.48 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.777 %) +Internal coordinates : 0.000 s ( 1.239 %) +B/P matrices and projection : 0.002 s (36.694 %) +Hessian update/contruction : 0.000 s ( 4.747 %) +Making the step : 0.001 s (14.178 %) +Converting the step to Cartesian: 0.000 s ( 1.596 %) +Storing new data : 0.000 s ( 0.357 %) +Checking convergence : 0.000 s ( 0.462 %) +Final printing : 0.002 s (39.929 %) +Total time : 0.005 s + +Time for energy+gradient : 5.081 s +Time for complete geometry iter : 5.710 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.421273 0.475200 -0.106275 + C 1.115126 -0.237005 -0.359070 + C -0.088152 0.651716 0.058867 + C -1.409390 -0.023045 -0.370539 + C -2.658355 0.752443 -0.010816 + C -2.710107 1.942476 0.612791 + C -1.461644 -1.414218 0.244824 + C -0.353748 -2.095668 0.600039 + C 1.051822 -1.587322 0.393611 + C 3.320743 0.774376 -1.062015 + H 2.621831 0.758493 0.944990 + H 1.032020 -0.419881 -1.452523 + H 0.017658 1.658333 -0.392246 + H -0.082695 0.741046 1.165895 + H -1.381717 -0.123998 -1.482917 + H -3.609249 0.262033 -0.294596 + H -1.807917 2.490446 0.929312 + H -3.681210 2.415125 0.833024 + H -2.453154 -1.867140 0.423484 + H -0.456560 -3.084458 1.080987 + H 1.617321 -2.352325 -0.183111 + H 1.575123 -1.507107 1.373649 + H 4.260227 1.303395 -0.838441 + H 3.120755 0.487082 -2.108923 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.575543 0.897997 -0.200831 + 1 C 6.0000 0 12.011 2.107282 -0.447875 -0.678544 + 2 C 6.0000 0 12.011 -0.166583 1.231564 0.111242 + 3 C 6.0000 0 12.011 -2.663360 -0.043549 -0.700218 + 4 C 6.0000 0 12.011 -5.023563 1.421911 -0.020439 + 5 C 6.0000 0 12.011 -5.121359 3.670749 1.158008 + 6 C 6.0000 0 12.011 -2.762106 -2.672485 0.462650 + 7 C 6.0000 0 12.011 -0.668487 -3.960238 1.133910 + 8 C 6.0000 0 12.011 1.987655 -2.999604 0.743817 + 9 C 6.0000 0 12.011 6.275294 1.463359 -2.006918 + 10 H 1.0000 0 1.008 4.954542 1.433345 1.785773 + 11 H 1.0000 0 1.008 1.950235 -0.793460 -2.744870 + 12 H 1.0000 0 1.008 0.033369 3.133795 -0.741237 + 13 H 1.0000 0 1.008 -0.156271 1.400375 2.203221 + 14 H 1.0000 0 1.008 -2.611067 -0.234322 -2.802307 + 15 H 1.0000 0 1.008 -6.820493 0.495171 -0.556706 + 16 H 1.0000 0 1.008 -3.416468 4.706261 1.756145 + 17 H 1.0000 0 1.008 -6.956478 4.563925 1.574186 + 18 H 1.0000 0 1.008 -4.635789 -3.528384 0.800268 + 19 H 1.0000 0 1.008 -0.862773 -5.828780 2.042769 + 20 H 1.0000 0 1.008 3.056293 -4.445250 -0.346030 + 21 H 1.0000 0 1.008 2.976551 -2.848020 2.595820 + 22 H 1.0000 0 1.008 8.050662 2.463060 -1.584425 + 23 H 1.0000 0 1.008 5.897371 0.920452 -3.985286 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.509027068192 0.00000000 0.00000000 + C 2 1 0 1.553181558915 110.81979666 0.00000000 + C 3 2 1 1.544461267588 109.75183466 172.97813114 + C 4 3 2 1.513504874792 114.58293240 179.81625361 + C 5 4 3 1.344523817563 126.54863287 0.86500991 + C 4 3 2 1.522092306936 108.43792979 56.37056574 + C 7 4 3 1.348326505500 122.69953226 335.46344579 + C 8 7 4 1.508858653298 123.99474219 358.01900305 + C 1 2 3 1.346102044002 124.35518538 240.41524348 + H 1 2 3 1.107085237569 115.89028320 60.28722946 + H 2 1 3 1.111750193397 107.88464505 117.44755230 + H 3 2 1 1.108140820891 109.64897056 50.26631189 + H 3 2 1 1.110639559058 108.08487659 291.07638607 + H 4 3 2 1.117291676044 107.16320177 299.18582405 + H 5 4 3 1.106902238382 114.89558738 181.39652723 + H 6 5 4 1.101999481202 122.80770867 0.33805834 + H 6 5 4 1.102243471957 120.40557348 180.48214710 + H 7 4 3 1.104603961212 118.09720916 154.14481121 + H 8 7 4 1.104348840554 119.39025114 177.46077705 + H 9 8 7 1.112486767871 108.22634325 234.81489636 + H 9 8 7 1.113890444749 109.96995475 120.07184203 + H 10 1 2 1.101125302993 122.19020755 179.47632649 + H 10 1 2 1.103878833386 119.63423281 359.60280892 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.851647887557 0.00000000 0.00000000 + C 2 1 0 2.935087782606 110.81979666 0.00000000 + C 3 2 1 2.918608820190 109.75183466 172.97813114 + C 4 3 2 2.860109715712 114.58293240 179.81625361 + C 5 4 3 2.540781795728 126.54863287 0.86500991 + C 4 3 2 2.876337610657 108.43792979 56.37056574 + C 7 4 3 2.547967834503 122.69953226 335.46344579 + C 8 7 4 2.851329629530 123.99474219 358.01900305 + C 1 2 3 2.543764211475 124.35518538 240.41524348 + H 1 2 3 2.092087905912 115.89028320 60.28722946 + H 2 1 3 2.100903394854 107.88464505 117.44755230 + H 3 2 1 2.094082669303 109.64897056 50.26631189 + H 3 2 1 2.098804600118 108.08487659 291.07638607 + H 4 3 2 2.111375279433 107.16320177 299.18582405 + H 5 4 3 2.091742087567 114.89558738 181.39652723 + H 6 5 4 2.082477219196 122.80770867 0.33805834 + H 6 5 4 2.082938294901 120.40557348 180.48214710 + H 7 4 3 2.087398973134 118.09720916 154.14481121 + H 8 7 4 2.086916864960 119.39025114 177.46077705 + H 9 8 7 2.102295318887 108.22634325 234.81489636 + H 9 8 7 2.104947883767 109.96995475 120.07184203 + H 10 1 2 2.080825261789 122.19020755 179.47632649 + H 10 1 2 2.086028680132 119.63423281 359.60280892 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4765 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11961 + la=0 lb=0: 1582 shell pairs + la=1 lb=0: 1789 shell pairs + la=1 lb=1: 536 shell pairs + la=2 lb=0: 515 shell pairs + la=2 lb=1: 296 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.71 + MB left = 4086.29 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.625269857577 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.037e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104641 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4360 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.6 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 -388.6106762579781275 0.00e+00 7.08e-04 6.53e-03 2.07e-02 0.700 0.1 + 2 -388.6115374993458431 -8.61e-04 6.43e-04 5.93e-03 1.60e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6121984530500981 -6.61e-04 4.97e-04 4.48e-03 1.16e-02 0.700 0.1 + 4 -388.6126669051512295 -4.68e-04 1.22e-03 1.07e-02 8.26e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6137645953692186 -1.10e-03 4.84e-05 2.62e-04 1.24e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6137652736866244 -6.78e-07 4.34e-05 3.17e-04 5.47e-05 0.1 + 7 -388.6137652804689537 -6.78e-09 2.38e-05 2.66e-04 7.55e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61376545266074 Eh -10574.71817 eV + +Components: +Nuclear Repulsion : 499.62526985757682 Eh 13595.49477 eV +Electronic Energy : -888.23903531023757 Eh -24170.21294 eV +One Electron Energy: -1513.42273955356109 Eh -41182.32641 eV +Two Electron Energy: 625.18370424332352 Eh 17012.11347 eV + +Virial components: +Potential Energy : -772.43923536520447 Eh -21019.14019 eV +Kinetic Energy : 383.82546991254367 Eh 10444.42202 eV +Virial Ratio : 2.01247518967725 + +DFT components: +N(Alpha) : 37.000025789012 electrons +N(Beta) : 37.000025789012 electrons +N(Total) : 74.000051578024 electrons +E(X) : -56.299551849836 Eh +E(C) : -2.426770165208 Eh +E(XC) : -58.726322015045 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.7823e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6592e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3786e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2403e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.5500e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6033e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024194923 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.637960376058 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000450228 0.000196165 -0.000000345 + 2 C : 0.000247483 -0.000013174 -0.000087179 + 3 C : -0.000006451 0.000247007 0.000016264 + 4 C : -0.000283384 0.000028698 -0.000152806 + 5 C : -0.000444741 0.000198754 -0.000052835 + 6 C : -0.000336894 0.000416202 0.000123064 + 7 C : -0.000292208 -0.000389306 0.000028895 + 8 C : -0.000040610 -0.000544926 0.000168558 + 9 C : 0.000206685 -0.000383610 0.000144026 + 10 C : 0.000449041 0.000189795 -0.000206881 + 11 H : 0.000122681 0.000060399 0.000031273 + 12 H : 0.000083267 0.000003712 -0.000067908 + 13 H : 0.000004248 0.000126246 -0.000034677 + 14 H : 0.000008218 0.000058971 0.000059686 + 15 H : -0.000092666 0.000005816 -0.000098670 + 16 H : -0.000109762 0.000034971 -0.000013995 + 17 H : -0.000083465 0.000113474 0.000044705 + 18 H : -0.000060801 0.000062250 0.000026262 + 19 H : -0.000091888 -0.000114060 0.000020378 + 20 H : -0.000018027 -0.000126535 0.000052306 + 21 H : 0.000054646 -0.000143627 0.000007592 + 22 H : 0.000062917 -0.000098215 0.000080436 + 23 H : 0.000070625 0.000032799 -0.000022637 + 24 H : 0.000100857 0.000038195 -0.000065512 + +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 ... 0.0015160604 +RMS gradient ... 0.0001786694 +MAX gradient ... 0.0005449258 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000341109 0.001772463 0.003781470 + 2 C : 0.000764024 -0.006333901 -0.005845597 + 3 C : -0.000595200 0.008754490 0.005601965 + 4 C : -0.003222259 -0.002866221 -0.008691963 + 5 C : -0.002153695 -0.001282610 0.000741686 + 6 C : 0.002116198 0.000497779 0.000018172 + 7 C : -0.000495063 0.002372805 0.003143745 + 8 C : -0.001031893 -0.002067230 -0.001491326 + 9 C : 0.003701564 0.002033632 0.004749686 + 10 C : 0.002916438 0.001080903 -0.002241030 + 11 H : 0.000183363 0.000005041 0.000002739 + 12 H : 0.000161535 0.001360630 0.000087565 + 13 H : 0.000690311 -0.000516043 -0.000842435 + 14 H : 0.000502340 -0.003966687 -0.000319035 + 15 H : 0.002231529 0.000706513 0.000665343 + 16 H : -0.000522509 0.000078989 -0.000032406 + 17 H : 0.000305225 0.000636328 0.000373365 + 18 H : -0.000877330 -0.000299158 -0.000014287 + 19 H : -0.000297145 -0.000785801 0.000977034 + 20 H : 0.000281125 -0.000196008 0.000644296 + 21 H : -0.002462412 -0.000375009 -0.001490601 + 22 H : 0.000195337 0.000257584 -0.000666404 + 23 H : 0.000025715 0.000193710 0.000561410 + 24 H : -0.002076089 -0.001062197 0.000286610 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001317182 0.0001641271 0.0003750353 + +Norm of the Cartesian gradient ... 0.0207154567 +RMS gradient ... 0.0024413400 +MAX gradient ... 0.0087544897 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.699 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.7%) +RI-J Coulomb gradient .... 0.145 sec ( 20.8%) +XC gradient .... 0.487 sec ( 69.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.637960376 Eh +Current gradient norm .... 0.020715457 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 .... 0.959304522 +Lowest eigenvalues of augmented Hessian: + -0.002070159 0.012181902 0.013995219 0.014061926 0.020469353 +Length of the computed step .... 0.294352383 +The final length of the internal step .... 0.294352383 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0273299327 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0590806224 RMS(Int)= 0.0274933203 + Iter 5: RMS(Cart)= 0.0000000298 RMS(Int)= 0.0000000252 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001124762 +Previously predicted energy change .... -0.002750055 +Actually observed energy change .... -0.003509592 +Ratio of predicted to observed change .... 1.276189581 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0035095915 0.0000050000 NO + RMS gradient 0.0011066920 0.0001000000 NO + MAX gradient 0.0039939625 0.0003000000 NO + RMS step 0.0273299327 0.0020000000 NO + MAX step 0.1091025264 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0063 Max(Angles) 1.99 + Max(Dihed) 6.25 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5090 0.001954 -0.0048 1.5042 + 2. B(C 2,C 1) 1.5532 0.003078 -0.0052 1.5480 + 3. B(C 3,C 2) 1.5445 0.003994 -0.0063 1.5381 + 4. B(C 4,C 3) 1.5135 0.001005 -0.0016 1.5119 + 5. B(C 5,C 4) 1.3445 0.000862 0.0002 1.3448 + 6. B(C 6,C 3) 1.5221 0.001389 -0.0009 1.5212 + 7. B(C 7,C 6) 1.3483 0.000925 0.0002 1.3485 + 8. B(C 8,C 7) 1.5089 0.001247 -0.0024 1.5064 + 9. B(C 8,C 1) 1.5472 0.000042 0.0031 1.5504 + 10. B(C 9,C 0) 1.3461 0.001610 -0.0017 1.3444 + 11. B(H 10,C 0) 1.1071 0.000039 0.0014 1.1085 + 12. B(H 11,C 1) 1.1118 -0.000322 0.0016 1.1134 + 13. B(H 12,C 2) 1.1081 -0.000060 0.0005 1.1087 + 14. B(H 13,C 2) 1.1106 -0.000634 0.0019 1.1126 + 15. B(H 14,C 3) 1.1173 -0.000670 0.0025 1.1198 + 16. B(H 15,C 4) 1.1069 0.000420 0.0004 1.1073 + 17. B(H 16,C 5) 1.1020 0.000677 0.0005 1.1025 + 18. B(H 17,C 5) 1.1022 0.000641 -0.0003 1.1020 + 19. B(H 18,C 6) 1.1046 0.000748 -0.0003 1.1043 + 20. B(H 19,C 7) 1.1043 0.000429 0.0000 1.1044 + 21. B(H 20,C 8) 1.1125 -0.000220 -0.0006 1.1119 + 22. B(H 21,C 8) 1.1139 -0.000478 0.0015 1.1154 + 23. B(H 22,C 9) 1.1011 0.000230 0.0001 1.1012 + 24. B(H 23,C 9) 1.1039 0.000378 0.0005 1.1044 + 25. A(C 9,C 0,H 10) 119.75 0.001417 -0.41 119.34 + 26. A(C 1,C 0,C 9) 124.36 -0.003168 1.09 125.44 + 27. A(C 1,C 0,H 10) 115.89 0.001750 -0.68 115.22 + 28. A(C 0,C 1,C 2) 110.82 -0.000797 0.83 111.65 + 29. A(C 2,C 1,C 8) 109.68 -0.000350 0.47 110.15 + 30. A(C 0,C 1,H 11) 107.88 -0.000171 -0.21 107.67 + 31. A(C 2,C 1,H 11) 107.51 -0.000253 0.12 107.63 + 32. A(C 0,C 1,C 8) 111.46 0.000141 -0.08 111.38 + 33. A(C 8,C 1,H 11) 109.38 0.001456 -1.14 108.25 + 34. A(C 3,C 2,H 13) 108.45 -0.001425 0.41 108.86 + 35. A(H 12,C 2,H 13) 109.40 0.002751 -1.99 107.42 + 36. A(C 1,C 2,C 3) 109.75 -0.001211 1.39 111.14 + 37. A(C 1,C 2,H 13) 108.08 -0.000486 0.77 108.86 + 38. A(C 1,C 2,H 12) 109.65 -0.000124 0.12 109.76 + 39. A(C 3,C 2,H 12) 111.43 0.000471 -0.57 110.86 + 40. A(C 2,C 3,C 4) 114.58 0.000124 0.28 114.86 + 41. A(C 4,C 3,C 6) 110.11 -0.000819 0.30 110.41 + 42. A(C 4,C 3,H 14) 107.66 0.001566 -1.51 106.15 + 43. A(C 2,C 3,H 14) 107.16 -0.000951 0.23 107.39 + 44. A(C 2,C 3,C 6) 108.44 -0.000991 1.85 110.29 + 45. A(C 6,C 3,H 14) 108.71 0.001177 -1.15 107.56 + 46. A(C 5,C 4,H 15) 118.55 0.000371 -0.15 118.40 + 47. A(C 3,C 4,H 15) 114.90 0.001038 -0.37 114.52 + 48. A(C 3,C 4,C 5) 126.55 -0.001410 0.53 127.07 + 49. A(H 16,C 5,H 17) 116.79 0.000153 -0.07 116.72 + 50. A(C 4,C 5,H 17) 120.41 -0.001197 0.39 120.79 + 51. A(C 4,C 5,H 16) 122.81 0.001044 -0.32 122.49 + 52. A(C 3,C 6,H 18) 118.10 0.000691 -0.34 117.76 + 53. A(C 3,C 6,C 7) 122.70 0.000435 0.10 122.79 + 54. A(C 7,C 6,H 18) 119.19 -0.001126 0.24 119.43 + 55. A(C 6,C 7,C 8) 123.99 -0.000086 0.07 124.07 + 56. A(C 8,C 7,H 19) 116.61 -0.000303 0.10 116.71 + 57. A(C 6,C 7,H 19) 119.39 0.000388 -0.17 119.22 + 58. A(C 1,C 8,C 7) 113.50 0.000314 0.21 113.70 + 59. A(H 20,C 8,H 21) 105.48 0.000395 -0.57 104.91 + 60. A(C 7,C 8,H 21) 109.97 0.001036 -0.76 109.21 + 61. A(C 1,C 8,H 21) 110.24 -0.000517 -0.13 110.11 + 62. A(C 7,C 8,H 20) 108.23 -0.001433 1.05 109.27 + 63. A(C 1,C 8,H 20) 109.10 0.000185 0.19 109.29 + 64. A(H 22,C 9,H 23) 118.18 0.001992 -0.76 117.42 + 65. A(C 0,C 9,H 23) 119.63 -0.002843 0.98 120.61 + 66. A(C 0,C 9,H 22) 122.19 0.000852 -0.22 121.97 + 67. D(C 8,C 1,C 0,H 10) -62.17 0.000602 -0.81 -62.97 + 68. D(C 2,C 1,C 0,H 10) 60.29 -0.000311 0.33 60.62 + 69. D(H 11,C 1,C 0,C 9) -2.14 -0.000953 0.74 -1.40 + 70. D(C 2,C 1,C 0,C 9) -119.58 -0.000099 0.28 -119.31 + 71. D(C 8,C 1,C 0,C 9) 117.96 0.000815 -0.86 117.10 + 72. D(C 3,C 2,C 1,C 8) -63.54 -0.001395 2.42 -61.12 + 73. D(C 3,C 2,C 1,C 0) 172.98 -0.000789 1.65 174.63 + 74. D(H 12,C 2,C 1,H 11) -67.41 0.000297 1.14 -66.27 + 75. D(H 12,C 2,C 1,C 0) 50.27 -0.000502 1.40 51.66 + 76. D(H 12,C 2,C 1,C 8) 173.75 -0.001108 2.17 175.91 + 77. D(C 3,C 2,C 1,H 11) 55.30 0.000010 1.39 56.69 + 78. D(C 4,C 3,C 2,H 13) 61.94 0.001557 -4.39 57.56 + 79. D(C 4,C 3,C 2,C 1) 179.82 -0.000545 -2.53 177.29 + 80. D(C 6,C 3,C 2,C 1) 56.37 0.001198 -4.39 51.98 + 81. D(C 4,C 3,C 2,H 12) -58.53 -0.001215 -1.81 -60.34 + 82. D(C 6,C 3,C 2,H 13) -61.50 0.003301 -6.25 -67.75 + 83. D(C 6,C 3,C 2,H 12) 178.02 0.000528 -3.67 174.35 + 84. D(H 15,C 4,C 3,C 6) -56.06 -0.001004 1.48 -54.58 + 85. D(C 5,C 4,C 3,H 14) -118.23 0.000715 -0.67 -118.90 + 86. D(H 15,C 4,C 3,C 2) -178.60 0.000848 -1.30 -179.90 + 87. D(C 5,C 4,C 3,C 6) 123.41 -0.001164 1.51 124.92 + 88. D(C 5,C 4,C 3,C 2) 0.87 0.000688 -1.26 -0.40 + 89. D(H 17,C 5,C 4,H 15) -0.07 0.000051 -0.24 -0.30 + 90. D(H 17,C 5,C 4,C 3) -179.52 0.000214 -0.27 -179.79 + 91. D(H 16,C 5,C 4,H 15) 179.79 -0.000105 0.07 179.86 + 92. D(H 16,C 5,C 4,C 3) 0.34 0.000057 0.04 0.38 + 93. D(H 18,C 6,C 3,C 2) 154.14 -0.001036 3.52 157.66 + 94. D(C 7,C 6,C 3,H 14) 91.65 -0.002017 4.61 96.26 + 95. D(C 7,C 6,C 3,C 4) -150.63 0.000103 2.19 -148.44 + 96. D(H 18,C 6,C 3,C 4) 28.05 0.000054 1.79 29.84 + 97. D(C 7,C 6,C 3,C 2) -24.54 -0.000987 3.92 -20.62 + 98. D(H 19,C 7,C 6,H 18) -1.21 0.000022 0.02 -1.18 + 99. D(H 19,C 7,C 6,C 3) 177.46 -0.000004 -0.38 177.08 + 100. D(C 8,C 7,C 6,H 18) 179.35 0.000038 -0.38 178.97 + 101. D(C 8,C 7,C 6,C 3) -1.98 0.000012 -0.79 -2.77 + 102. D(H 21,C 8,C 7,C 6) 120.07 0.000507 -2.50 117.57 + 103. D(H 20,C 8,C 7,H 19) 55.36 0.000747 -3.36 52.00 + 104. D(H 20,C 8,C 7,C 6) -125.19 0.000735 -2.97 -128.16 + 105. D(C 1,C 8,C 7,H 19) 176.61 0.000171 -2.28 174.32 + 106. D(C 1,C 8,C 7,C 6) -3.94 0.000159 -1.89 -5.83 + 107. D(H 20,C 8,C 1,H 11) 38.92 -0.000997 2.81 41.73 + 108. D(H 20,C 8,C 1,C 2) 156.60 -0.000651 2.56 159.16 + 109. D(H 20,C 8,C 1,C 0) -80.29 -0.001815 3.89 -76.40 + 110. D(C 7,C 8,C 1,H 11) -81.84 0.000491 1.22 -80.62 + 111. D(C 7,C 8,C 1,C 2) 35.84 0.000837 0.97 36.81 + 112. D(C 7,C 8,C 1,C 0) 158.95 -0.000327 2.30 161.24 + 113. D(H 23,C 9,C 0,H 10) 179.74 0.000082 0.03 179.77 + 114. D(H 23,C 9,C 0,C 1) -0.40 -0.000138 0.09 -0.31 + 115. D(H 22,C 9,C 0,H 10) -0.39 0.000051 0.10 -0.29 + 116. D(H 22,C 9,C 0,C 1) 179.48 -0.000169 0.15 179.63 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.317 %) +Internal coordinates : 0.000 s ( 0.317 %) +B/P matrices and projection : 0.001 s (14.436 %) +Hessian update/contruction : 0.000 s ( 3.904 %) +Making the step : 0.001 s (12.027 %) +Converting the step to Cartesian: 0.000 s ( 1.284 %) +Storing new data : 0.000 s ( 0.334 %) +Checking convergence : 0.000 s ( 0.422 %) +Final printing : 0.004 s (66.960 %) +Total time : 0.006 s + +Time for energy+gradient : 4.691 s +Time for complete geometry iter : 5.497 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.423732 0.473318 -0.118479 + C 1.116643 -0.230572 -0.360743 + C -0.091188 0.661419 0.014975 + C -1.417067 -0.020133 -0.362309 + C -2.659736 0.748909 0.025299 + C -2.715157 1.935003 0.656568 + C -1.463999 -1.427621 0.212175 + C -0.354933 -2.101697 0.578814 + C 1.046379 -1.574235 0.409957 + C 3.345075 0.751492 -1.057137 + H 2.610193 0.774778 0.931854 + H 1.048266 -0.449644 -1.450212 + H 0.001249 1.648468 -0.481379 + H -0.078388 0.838892 1.113226 + H -1.442513 -0.109906 -1.478224 + H -3.611176 0.252066 -0.246682 + H -1.810449 2.487047 0.960131 + H -3.684152 2.403541 0.892887 + H -2.455181 -1.893082 0.355186 + H -0.457648 -3.102203 1.034961 + H 1.663243 -2.333383 -0.118684 + H 1.521420 -1.466286 1.413325 + H 4.282737 1.276423 -0.816355 + H 3.182651 0.457405 -2.109153 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.580190 0.894442 -0.223894 + 1 C 6.0000 0 12.011 2.110150 -0.435718 -0.681705 + 2 C 6.0000 0 12.011 -0.172320 1.249901 0.028298 + 3 C 6.0000 0 12.011 -2.677869 -0.038046 -0.684665 + 4 C 6.0000 0 12.011 -5.026173 1.415234 0.047808 + 5 C 6.0000 0 12.011 -5.130902 3.656627 1.240734 + 6 C 6.0000 0 12.011 -2.766557 -2.697812 0.400952 + 7 C 6.0000 0 12.011 -0.670726 -3.971631 1.093799 + 8 C 6.0000 0 12.011 1.977369 -2.974873 0.774707 + 9 C 6.0000 0 12.011 6.321275 1.420113 -1.997700 + 10 H 1.0000 0 1.008 4.932550 1.464118 1.760948 + 11 H 1.0000 0 1.008 1.980935 -0.849704 -2.740504 + 12 H 1.0000 0 1.008 0.002361 3.115153 -0.909675 + 13 H 1.0000 0 1.008 -0.148132 1.585277 2.103692 + 14 H 1.0000 0 1.008 -2.725954 -0.207693 -2.793438 + 15 H 1.0000 0 1.008 -6.824134 0.476336 -0.466161 + 16 H 1.0000 0 1.008 -3.421252 4.699838 1.814385 + 17 H 1.0000 0 1.008 -6.962037 4.542034 1.687313 + 18 H 1.0000 0 1.008 -4.639620 -3.577407 0.671205 + 19 H 1.0000 0 1.008 -0.864829 -5.862315 1.955792 + 20 H 1.0000 0 1.008 3.143073 -4.409456 -0.224281 + 21 H 1.0000 0 1.008 2.875067 -2.770879 2.670798 + 22 H 1.0000 0 1.008 8.093200 2.412089 -1.542688 + 23 H 1.0000 0 1.008 6.014339 0.864370 -3.985722 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504205394430 0.00000000 0.00000000 + C 2 1 0 1.547794375656 111.67380361 0.00000000 + C 3 2 1 1.537794959684 110.96813584 174.63241503 + C 4 3 2 1.511916843005 114.85471252 177.29441708 + C 5 4 3 1.344764197219 127.07475003 359.64260110 + C 4 3 2 1.520939353249 110.12543444 51.92702305 + C 7 4 3 1.348640207020 122.67313296 339.42666322 + C 8 7 4 1.506785426291 124.01179145 357.22884156 + C 1 2 3 1.344370573037 125.44345839 240.66793293 + H 1 2 3 1.108532832202 115.21528158 60.59442750 + H 2 1 3 1.113378470564 107.64030303 117.93802808 + H 3 2 1 1.108682880228 109.83630031 51.65903983 + H 3 2 1 1.112571843490 108.81846933 294.35577321 + H 4 3 2 1.119808979987 107.43420614 295.07668152 + H 5 4 3 1.107277962100 114.52129705 180.14315588 + H 6 5 4 1.102451519790 122.48625036 0.37931601 + H 6 5 4 1.101964412050 120.79213669 180.21252640 + H 7 4 3 1.104331746257 117.81752002 157.69878747 + H 8 7 4 1.104370432515 119.24952827 177.07062192 + H 9 8 7 1.111885460337 109.28284244 231.83131926 + H 9 8 7 1.115376414525 109.21771379 117.57300067 + H 10 1 2 1.101244283500 121.97186014 179.63179569 + H 10 1 2 1.104357679136 120.61217055 359.69077158 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842536244641 0.00000000 0.00000000 + C 2 1 0 2.924907481614 111.67380361 0.00000000 + C 3 2 1 2.906011323928 110.96813584 174.63241503 + C 4 3 2 2.857108770543 114.85471252 177.29441708 + C 5 4 3 2.541236047447 127.07475003 359.64260110 + C 4 3 2 2.874158843944 110.12543444 51.92702305 + C 7 4 3 2.548560644463 122.67313296 339.42666322 + C 8 7 4 2.847411798273 124.01179145 357.22884156 + C 1 2 3 2.540492205543 125.44345839 240.66793293 + H 1 2 3 2.094823463323 115.21528158 60.59442750 + H 2 1 3 2.103980392769 107.64030303 117.93802808 + H 3 2 1 2.095107012998 109.83630031 51.65903983 + H 3 2 1 2.102456088508 108.81846933 294.35577321 + H 4 3 2 2.116132294482 107.43420614 295.07668152 + H 5 4 3 2.092452102495 114.52129705 180.14315588 + H 6 5 4 2.083331448329 122.48625036 0.37931601 + H 6 5 4 2.082410948103 120.79213669 180.21252640 + H 7 4 3 2.086884561420 117.81752002 157.69878747 + H 8 7 4 2.086957667853 119.24952827 177.07062192 + H 9 8 7 2.101159012326 109.28284244 231.83131926 + H 9 8 7 2.107755959687 109.21771379 117.57300067 + H 10 1 2 2.081050102361 121.97186014 179.63179569 + H 10 1 2 2.086933567461 120.61217055 359.69077158 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4760 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11958 + la=0 lb=0: 1579 shell pairs + la=1 lb=0: 1789 shell pairs + la=1 lb=1: 534 shell pairs + la=2 lb=0: 515 shell pairs + la=2 lb=1: 296 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.70 + MB left = 4086.30 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.203465775494 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.956e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104649 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4360 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.6 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 -388.6121222544651914 0.00e+00 6.71e-04 5.97e-03 1.88e-02 0.700 0.1 + 2 -388.6129718610885107 -8.50e-04 6.16e-04 5.43e-03 1.45e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6136281943525432 -6.56e-04 4.78e-04 4.10e-03 1.06e-02 0.700 0.1 + 4 -388.6140945000625493 -4.66e-04 1.18e-03 9.85e-03 7.50e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6151878929491090 -1.09e-03 4.64e-05 1.98e-04 1.24e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6151886321229654 -7.39e-07 4.25e-05 1.94e-04 6.60e-05 0.1 + 7 -388.6151887183952454 -8.63e-08 2.45e-05 2.27e-04 7.00e-05 0.1 + 8 -388.6151887782528433 -5.99e-08 2.19e-05 1.39e-04 6.01e-05 0.1 + 9 -388.6151888262010630 -4.79e-08 1.24e-05 9.63e-05 2.29e-05 0.1 + 10 -388.6151888550520539 -2.89e-08 8.09e-06 4.04e-05 1.30e-05 0.1 + 11 -388.6151888660421605 -1.10e-08 3.30e-06 4.17e-05 1.02e-05 0.1 + 12 -388.6151888674961015 -1.45e-09 2.76e-06 2.32e-05 1.64e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61518887030019 Eh -10574.75690 eV + +Components: +Nuclear Repulsion : 499.20346577549429 Eh 13584.01690 eV +Electronic Energy : -887.81865464579448 Eh -24158.77380 eV +One Electron Energy: -1512.56249121841893 Eh -41158.91787 eV +Two Electron Energy: 624.74383657262445 Eh 17000.14406 eV + +Virial components: +Potential Energy : -772.44642733523415 Eh -21019.33589 eV +Kinetic Energy : 383.83123846493396 Eh 10444.57899 eV +Virial Ratio : 2.01246368175894 + +DFT components: +N(Alpha) : 37.000005449571 electrons +N(Beta) : 37.000005449571 electrons +N(Total) : 74.000010899141 electrons +E(X) : -56.301602357590 Eh +E(C) : -2.426679964173 Eh +E(XC) : -58.728282321763 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.4539e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3164e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.7605e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2393e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6396e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.2432e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024138848 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639327718567 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000447151 0.000193719 -0.000001622 + 2 C : 0.000248524 -0.000011525 -0.000085899 + 3 C : -0.000005779 0.000255043 -0.000000929 + 4 C : -0.000284974 0.000029847 -0.000153364 + 5 C : -0.000443961 0.000198676 -0.000044189 + 6 C : -0.000335641 0.000412184 0.000134444 + 7 C : -0.000293836 -0.000394461 0.000017200 + 8 C : -0.000038809 -0.000549477 0.000163730 + 9 C : 0.000207653 -0.000380307 0.000151408 + 10 C : 0.000451064 0.000184701 -0.000203055 + 11 H : 0.000122158 0.000060211 0.000030611 + 12 H : 0.000082379 0.000002867 -0.000066244 + 13 H : 0.000004105 0.000125356 -0.000043818 + 14 H : 0.000007667 0.000068922 0.000057567 + 15 H : -0.000092440 0.000006151 -0.000096829 + 16 H : -0.000109657 0.000034710 -0.000010650 + 17 H : -0.000083340 0.000112272 0.000047501 + 18 H : -0.000060315 0.000061421 0.000028098 + 19 H : -0.000090827 -0.000114036 0.000016545 + 20 H : -0.000017660 -0.000126088 0.000050391 + 21 H : 0.000054493 -0.000141490 0.000011710 + 22 H : 0.000061318 -0.000096910 0.000083832 + 23 H : 0.000070897 0.000032013 -0.000022111 + 24 H : 0.000099829 0.000036201 -0.000064325 + +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 ... 0.0015171836 +RMS gradient ... 0.0001788018 +MAX gradient ... 0.0005494769 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000310723 -0.000189542 -0.001022775 + 2 C : 0.001765179 0.000134649 -0.000795641 + 3 C : -0.001013326 0.003664531 0.000758658 + 4 C : -0.000841645 -0.000657976 -0.001692461 + 5 C : 0.000058299 -0.001236309 -0.000983906 + 6 C : 0.000164206 0.000456302 0.000395336 + 7 C : -0.002079021 0.000346076 0.000408192 + 8 C : 0.000388682 -0.001087442 0.000310650 + 9 C : 0.001777121 -0.000906397 0.001085121 + 10 C : 0.001266529 0.000673107 0.000065868 + 11 H : -0.000163285 -0.000051568 0.000633928 + 12 H : 0.000817978 0.000511854 -0.000265767 + 13 H : 0.000411847 -0.000069501 0.000297996 + 14 H : 0.000090314 -0.000890540 0.000038160 + 15 H : 0.000718262 0.000365427 0.000054021 + 16 H : -0.000605328 -0.000096184 -0.000065877 + 17 H : 0.000537293 0.000499525 0.000230398 + 18 H : -0.000621941 0.000048229 0.000146843 + 19 H : -0.000388469 -0.000645598 0.000571892 + 20 H : 0.000027210 -0.000086360 0.000808495 + 21 H : -0.001153101 -0.000129140 -0.000594042 + 22 H : -0.000103742 -0.000278465 -0.000151250 + 23 H : 0.000076586 0.000185801 0.000108304 + 24 H : -0.000818924 -0.000560478 -0.000342145 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001561404 0.0000350182 0.0003445548 + +Norm of the Cartesian gradient ... 0.0070132418 +RMS gradient ... 0.0008265185 +MAX gradient ... 0.0036645313 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.839 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.046 sec ( 5.5%) +RI-J Coulomb gradient .... 0.221 sec ( 26.3%) +XC gradient .... 0.529 sec ( 63.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.639327719 Eh +Current gradient norm .... 0.007013242 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 .... 0.975459640 +Lowest eigenvalues of augmented Hessian: + -0.000604446 0.009765854 0.012185650 0.014080402 0.020459286 +Length of the computed step .... 0.225717502 +The final length of the internal step .... 0.225717502 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0209573440 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0455904539 RMS(Int)= 0.8244427613 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000317621 +Previously predicted energy change .... -0.001124762 +Actually observed energy change .... -0.001367343 +Ratio of predicted to observed change .... 1.215672536 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0013673425 0.0000050000 NO + RMS gradient 0.0005972326 0.0001000000 NO + MAX gradient 0.0025315056 0.0003000000 NO + RMS step 0.0209573440 0.0020000000 NO + MAX step 0.0683223974 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0058 Max(Angles) 0.86 + Max(Dihed) 3.91 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) 1.5042 -0.000020 -0.0012 1.5030 + 2. B(C 2,C 1) 1.5478 0.002532 -0.0058 1.5420 + 3. B(C 3,C 2) 1.5378 0.002317 -0.0049 1.5329 + 4. B(C 4,C 3) 1.5119 0.000148 -0.0004 1.5115 + 5. B(C 5,C 4) 1.3448 0.001254 -0.0008 1.3440 + 6. B(C 6,C 3) 1.5209 0.001527 -0.0019 1.5191 + 7. B(C 7,C 6) 1.3486 0.001580 -0.0010 1.3477 + 8. B(C 8,C 7) 1.5068 0.001080 -0.0026 1.5042 + 9. B(C 8,C 1) 1.5506 0.002034 -0.0024 1.5482 + 10. B(C 9,C 0) 1.3444 0.000535 -0.0009 1.3435 + 11. B(H 10,C 0) 1.1085 0.000560 -0.0003 1.1082 + 12. B(H 11,C 1) 1.1134 0.000109 0.0004 1.1138 + 13. B(H 12,C 2) 1.1087 -0.000161 0.0006 1.1093 + 14. B(H 13,C 2) 1.1126 -0.000102 0.0008 1.1133 + 15. B(H 14,C 3) 1.1198 -0.000099 0.0011 1.1209 + 16. B(H 15,C 4) 1.1073 0.000577 -0.0006 1.1067 + 17. B(H 16,C 5) 1.1025 0.000758 -0.0007 1.1017 + 18. B(H 17,C 5) 1.1020 0.000598 -0.0008 1.1011 + 19. B(H 18,C 6) 1.1043 0.000695 -0.0009 1.1034 + 20. B(H 19,C 7) 1.1044 0.000409 -0.0005 1.1039 + 21. B(H 20,C 8) 1.1119 -0.000268 0.0001 1.1120 + 22. B(H 21,C 8) 1.1154 -0.000210 0.0009 1.1163 + 23. B(H 22,C 9) 1.1012 0.000178 -0.0001 1.1011 + 24. B(H 23,C 9) 1.1044 0.000594 -0.0006 1.1037 + 25. A(C 9,C 0,H 10) 119.34 0.000499 -0.24 119.10 + 26. A(C 1,C 0,C 9) 125.44 -0.000296 0.41 125.86 + 27. A(C 1,C 0,H 10) 115.22 -0.000203 -0.18 115.04 + 28. A(C 0,C 1,C 2) 111.67 0.000401 0.16 111.83 + 29. A(C 2,C 1,C 8) 110.08 -0.000611 0.17 110.25 + 30. A(C 0,C 1,H 11) 107.64 -0.000718 0.20 107.84 + 31. A(C 2,C 1,H 11) 107.64 0.000068 0.09 107.72 + 32. A(C 0,C 1,C 8) 111.40 0.000402 -0.17 111.22 + 33. A(C 8,C 1,H 11) 108.24 0.000452 -0.48 107.76 + 34. A(C 3,C 2,H 13) 108.83 -0.000374 0.20 109.03 + 35. A(H 12,C 2,H 13) 107.40 0.000411 -0.86 106.53 + 36. A(C 1,C 2,C 3) 110.97 -0.000384 0.74 111.71 + 37. A(C 1,C 2,H 13) 108.82 0.000055 0.31 109.13 + 38. A(C 1,C 2,H 12) 109.84 -0.000227 0.07 109.90 + 39. A(C 3,C 2,H 12) 110.89 0.000537 -0.47 110.42 + 40. A(C 2,C 3,C 4) 114.85 0.000443 -0.08 114.78 + 41. A(C 4,C 3,C 6) 110.40 -0.000952 0.25 110.65 + 42. A(C 4,C 3,H 14) 106.12 0.000289 -0.72 105.40 + 43. A(C 2,C 3,H 14) 107.43 -0.000608 0.22 107.66 + 44. A(C 2,C 3,C 6) 110.13 0.000294 0.85 110.98 + 45. A(C 6,C 3,H 14) 107.55 0.000566 -0.64 106.91 + 46. A(C 5,C 4,H 15) 118.40 -0.000262 -0.00 118.40 + 47. A(C 3,C 4,H 15) 114.52 0.000185 -0.17 114.35 + 48. A(C 3,C 4,C 5) 127.07 0.000077 0.17 127.25 + 49. A(H 16,C 5,H 17) 116.72 0.000034 -0.03 116.69 + 50. A(C 4,C 5,H 17) 120.79 -0.000367 0.20 120.99 + 51. A(C 4,C 5,H 16) 122.49 0.000334 -0.17 122.32 + 52. A(C 3,C 6,H 18) 117.82 0.000774 -0.34 117.48 + 53. A(C 3,C 6,C 7) 122.67 -0.000392 0.22 122.90 + 54. A(C 7,C 6,H 18) 119.49 -0.000385 0.11 119.60 + 55. A(C 6,C 7,C 8) 124.01 0.000100 -0.01 124.00 + 56. A(C 8,C 7,H 19) 116.74 -0.000149 0.07 116.81 + 57. A(C 6,C 7,H 19) 119.25 0.000049 -0.06 119.19 + 58. A(C 1,C 8,C 7) 113.65 0.000615 -0.18 113.47 + 59. A(H 20,C 8,H 21) 104.92 0.000164 -0.21 104.71 + 60. A(C 7,C 8,H 21) 109.22 -0.000200 -0.21 109.01 + 61. A(C 1,C 8,H 21) 110.12 -0.000046 -0.07 110.04 + 62. A(C 7,C 8,H 20) 109.28 -0.000731 0.61 109.90 + 63. A(C 1,C 8,H 20) 109.28 0.000154 0.06 109.34 + 64. A(H 22,C 9,H 23) 117.42 0.000665 -0.40 117.01 + 65. A(C 0,C 9,H 23) 120.61 -0.001133 0.56 121.17 + 66. A(C 0,C 9,H 22) 121.97 0.000468 -0.16 121.82 + 67. D(C 8,C 1,C 0,H 10) -62.95 0.000138 -0.35 -63.30 + 68. D(C 2,C 1,C 0,H 10) 60.59 -0.000066 -0.09 60.50 + 69. D(H 11,C 1,C 0,C 9) -1.39 -0.000140 0.14 -1.25 + 70. D(C 2,C 1,C 0,C 9) -119.33 -0.000007 -0.16 -119.49 + 71. D(C 8,C 1,C 0,C 9) 117.12 0.000197 -0.41 116.71 + 72. D(C 3,C 2,C 1,C 8) -61.08 0.000091 0.71 -60.37 + 73. D(C 3,C 2,C 1,C 0) 174.63 -0.000269 0.66 175.29 + 74. D(H 12,C 2,C 1,H 11) -66.28 0.000072 0.33 -65.95 + 75. D(H 12,C 2,C 1,C 0) 51.66 -0.000532 0.71 52.37 + 76. D(H 12,C 2,C 1,C 8) 175.94 -0.000172 0.76 176.70 + 77. D(C 3,C 2,C 1,H 11) 56.69 0.000335 0.28 56.97 + 78. D(C 4,C 3,C 2,H 13) 57.58 0.000346 -2.93 54.64 + 79. D(C 4,C 3,C 2,C 1) 177.29 -0.000059 -2.00 175.30 + 80. D(C 6,C 3,C 2,C 1) 51.93 0.000636 -2.98 48.95 + 81. D(C 4,C 3,C 2,H 12) -60.34 -0.000242 -1.71 -62.06 + 82. D(C 6,C 3,C 2,H 13) -67.79 0.001041 -3.91 -71.70 + 83. D(C 6,C 3,C 2,H 12) 174.29 0.000453 -2.69 171.60 + 84. D(H 15,C 4,C 3,C 6) -54.63 -0.000056 0.91 -53.73 + 85. D(C 5,C 4,C 3,H 14) -118.88 0.000119 0.18 -118.70 + 86. D(H 15,C 4,C 3,C 2) -179.86 -0.000010 -0.38 -180.24 + 87. D(C 5,C 4,C 3,C 6) 124.87 -0.000229 1.20 126.07 + 88. D(C 5,C 4,C 3,C 2) -0.36 -0.000183 -0.09 -0.44 + 89. D(H 17,C 5,C 4,H 15) -0.31 0.000015 -0.07 -0.38 + 90. D(H 17,C 5,C 4,C 3) -179.79 0.000192 -0.38 -180.17 + 91. D(H 16,C 5,C 4,H 15) 179.86 -0.000059 0.11 179.98 + 92. D(H 16,C 5,C 4,C 3) 0.38 0.000119 -0.19 0.19 + 93. D(H 18,C 6,C 3,C 2) 157.70 -0.000449 2.89 160.58 + 94. D(C 7,C 6,C 3,H 14) 96.21 -0.000607 3.06 99.27 + 95. D(C 7,C 6,C 3,C 4) -148.44 -0.000446 1.98 -146.46 + 96. D(H 18,C 6,C 3,C 4) 29.83 -0.000534 2.18 32.01 + 97. D(C 7,C 6,C 3,C 2) -20.57 -0.000361 2.69 -17.89 + 98. D(H 19,C 7,C 6,H 18) -1.17 -0.000219 0.18 -1.00 + 99. D(H 19,C 7,C 6,C 3) 177.07 -0.000290 0.37 177.44 + 100. D(C 8,C 7,C 6,H 18) 178.98 -0.000214 -0.11 178.88 + 101. D(C 8,C 7,C 6,C 3) -2.77 -0.000285 0.08 -2.69 + 102. D(H 21,C 8,C 7,C 6) 117.57 0.000646 -2.87 114.70 + 103. D(H 20,C 8,C 7,H 19) 51.99 0.000342 -3.17 48.81 + 104. D(H 20,C 8,C 7,C 6) -128.17 0.000338 -2.90 -131.06 + 105. D(C 1,C 8,C 7,H 19) 174.34 0.000426 -2.75 171.59 + 106. D(C 1,C 8,C 7,C 6) -5.82 0.000422 -2.47 -8.29 + 107. D(H 20,C 8,C 1,H 11) 41.74 -0.000603 2.71 44.45 + 108. D(H 20,C 8,C 1,C 2) 159.14 -0.000601 2.63 161.77 + 109. D(H 20,C 8,C 1,C 0) -76.41 -0.000241 2.86 -73.55 + 110. D(C 7,C 8,C 1,H 11) -80.61 -0.000199 1.98 -78.63 + 111. D(C 7,C 8,C 1,C 2) 36.79 -0.000196 1.89 38.69 + 112. D(C 7,C 8,C 1,C 0) 161.23 0.000164 2.13 163.36 + 113. D(H 23,C 9,C 0,H 10) 179.77 -0.000030 0.09 179.85 + 114. D(H 23,C 9,C 0,C 1) -0.31 -0.000092 0.15 -0.15 + 115. D(H 22,C 9,C 0,H 10) -0.29 -0.000062 0.16 -0.13 + 116. D(H 22,C 9,C 0,C 1) 179.63 -0.000124 0.23 179.86 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.070 %) +Internal coordinates : 0.000 s ( 1.480 %) +B/P matrices and projection : 0.002 s (50.216 %) +Hessian update/contruction : 0.000 s ( 4.760 %) +Making the step : 0.001 s (15.441 %) +Converting the step to Cartesian: 0.000 s ( 1.571 %) +Storing new data : 0.000 s ( 0.387 %) +Checking convergence : 0.000 s ( 0.501 %) +Final printing : 0.001 s (24.527 %) +Total time : 0.004 s + +Time for energy+gradient : 5.344 s +Time for complete geometry iter : 5.916 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.418266 0.475724 -0.125136 + C 1.112801 -0.230827 -0.360765 + C -0.094440 0.662687 -0.011925 + C -1.421539 -0.019332 -0.362104 + C -2.656895 0.746540 0.052502 + C -2.705281 1.930179 0.687230 + C -1.461347 -1.437022 0.181705 + C -0.353632 -2.106286 0.557898 + C 1.042062 -1.559262 0.431289 + C 3.351619 0.735648 -1.055842 + H 2.595276 0.797744 0.920411 + H 1.049686 -0.478107 -1.444918 + H -0.008514 1.636350 -0.536474 + H -0.078762 0.888042 1.078239 + H -1.480211 -0.096486 -1.478785 + H -3.610767 0.249112 -0.207088 + H -1.796079 2.481171 0.976281 + H -3.669039 2.399562 0.938847 + H -2.450329 -1.914227 0.289620 + H -0.455111 -3.119116 0.985072 + H 1.701675 -2.312492 -0.052447 + H 1.471972 -1.419717 1.451965 + H 4.286858 1.261853 -0.808943 + H 3.211730 0.428261 -2.106633 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.569860 0.898988 -0.236474 + 1 C 6.0000 0 12.011 2.102890 -0.436199 -0.681748 + 2 C 6.0000 0 12.011 -0.178465 1.252297 -0.022536 + 3 C 6.0000 0 12.011 -2.686320 -0.036532 -0.684277 + 4 C 6.0000 0 12.011 -5.020805 1.410756 0.099215 + 5 C 6.0000 0 12.011 -5.112240 3.647509 1.298676 + 6 C 6.0000 0 12.011 -2.761545 -2.715578 0.343374 + 7 C 6.0000 0 12.011 -0.668267 -3.980303 1.054274 + 8 C 6.0000 0 12.011 1.969212 -2.946579 0.815018 + 9 C 6.0000 0 12.011 6.333642 1.390173 -1.995251 + 10 H 1.0000 0 1.008 4.904362 1.507518 1.739325 + 11 H 1.0000 0 1.008 1.983620 -0.903492 -2.730500 + 12 H 1.0000 0 1.008 -0.016089 3.092254 -1.013789 + 13 H 1.0000 0 1.008 -0.148839 1.678157 2.037576 + 14 H 1.0000 0 1.008 -2.797193 -0.182332 -2.794498 + 15 H 1.0000 0 1.008 -6.823362 0.470753 -0.391339 + 16 H 1.0000 0 1.008 -3.394097 4.688735 1.844904 + 17 H 1.0000 0 1.008 -6.933479 4.534514 1.774164 + 18 H 1.0000 0 1.008 -4.630451 -3.617364 0.547303 + 19 H 1.0000 0 1.008 -0.860035 -5.894275 1.861516 + 20 H 1.0000 0 1.008 3.215699 -4.369977 -0.099110 + 21 H 1.0000 0 1.008 2.781625 -2.682877 2.743815 + 22 H 1.0000 0 1.008 8.100988 2.384556 -1.528681 + 23 H 1.0000 0 1.008 6.069290 0.809295 -3.980959 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502987683405 0.00000000 0.00000000 + C 2 1 0 1.541910099864 111.84969259 0.00000000 + C 3 2 1 1.532634403417 111.61652272 175.31641582 + C 4 3 2 1.511477027244 114.80646924 175.29414476 + C 5 4 3 1.343956964280 127.24576292 359.59497191 + C 4 3 2 1.518933666865 110.86875877 48.94165707 + C 7 4 3 1.347763565988 122.81082173 342.14407147 + C 8 7 4 1.504401932241 123.94858825 357.30713246 + C 1 2 3 1.343473196851 125.85763271 240.48945286 + H 1 2 3 1.108241411516 115.03879906 60.48554866 + H 2 1 3 1.113785848186 107.82994303 118.26822647 + H 3 2 1 1.109303763821 109.93791098 52.37482970 + H 3 2 1 1.113323192330 109.13560333 295.89108330 + H 4 3 2 1.120879696174 107.67279568 292.30090026 + H 5 4 3 1.106658794301 114.35421760 179.79512120 + H 6 5 4 1.101722558498 122.32083831 0.18420159 + H 6 5 4 1.101118370928 120.98817457 179.83125218 + H 7 4 3 1.103383707131 117.52723627 160.60413057 + H 8 7 4 1.103902485923 119.21334199 177.43741096 + H 9 8 7 1.111955409104 109.91572331 228.94290008 + H 9 8 7 1.116276963784 109.01426333 114.70062488 + H 10 1 2 1.101146280394 121.81523524 179.86006580 + H 10 1 2 1.103728986528 121.17145231 359.84725258 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.840235104292 0.00000000 0.00000000 + C 2 1 0 2.913787811871 111.84969259 0.00000000 + C 3 2 1 2.896259285884 111.61652272 175.31641582 + C 4 3 2 2.856277639205 114.80646924 175.29414476 + C 5 4 3 2.539710598266 127.24576292 359.59497191 + C 4 3 2 2.870368645967 110.86875877 48.94165707 + C 7 4 3 2.546904032995 122.81082173 342.14407147 + C 8 7 4 2.842907647278 123.94858825 357.30713246 + C 1 2 3 2.538796410312 125.85763271 240.48945286 + H 1 2 3 2.094272758036 115.03879906 60.48554866 + H 2 1 3 2.104750224909 107.82994303 118.26822647 + H 3 2 1 2.096280312951 109.93791098 52.37482970 + H 3 2 1 2.103875932046 109.13560333 295.89108330 + H 4 3 2 2.118155654841 107.67279568 292.30090026 + H 5 4 3 2.091282044924 114.35421760 179.79512120 + H 6 5 4 2.081953911124 122.32083831 0.18420159 + H 6 5 4 2.080812162083 120.98817457 179.83125218 + H 7 4 3 2.085093027107 117.52723627 160.60413057 + H 8 7 4 2.086073376950 119.21334199 177.43741096 + H 9 8 7 2.101291196340 109.91572331 228.94290008 + H 9 8 7 2.109457751158 109.01426333 114.70062488 + H 10 1 2 2.080864903331 121.81523524 179.86006580 + H 10 1 2 2.085745510609 121.17145231 359.84725258 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4762 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11958 + la=0 lb=0: 1579 shell pairs + la=1 lb=0: 1791 shell pairs + la=1 lb=1: 534 shell pairs + la=2 lb=0: 515 shell pairs + la=2 lb=1: 296 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.71 + MB left = 4086.29 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.562981479863 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.875e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104651 +Total number of batches ... 1650 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4360 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.6 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 -388.6136577760270825 0.00e+00 5.18e-04 3.45e-03 1.37e-02 0.700 0.1 + 2 -388.6141896477626574 -5.32e-04 4.77e-04 3.13e-03 1.06e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6146031192516261 -4.13e-04 3.72e-04 2.35e-03 7.72e-03 0.700 0.1 + 4 -388.6148976389424092 -2.95e-04 9.20e-04 5.61e-03 5.48e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6155883347127542 -6.91e-04 3.87e-05 1.90e-04 1.10e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6155889023727354 -5.68e-07 3.55e-05 2.01e-04 6.39e-05 0.1 + 7 -388.6155890397639610 -1.37e-07 1.63e-05 1.48e-04 2.71e-05 0.1 + 8 -388.6155890154226995 2.43e-08 1.31e-05 9.01e-05 4.57e-05 0.1 + 9 -388.6155890684170231 -5.30e-08 9.23e-06 5.17e-05 1.26e-05 0.1 + 10 -388.6155890602954628 8.12e-09 5.98e-06 3.43e-05 9.79e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61558907457430 Eh -10574.76779 eV + +Components: +Nuclear Repulsion : 499.56298147986348 Eh 13593.79982 eV +Electronic Energy : -888.17857055443778 Eh -24168.56761 eV +One Electron Energy: -1513.26553056288481 Eh -41178.04854 eV +Two Electron Energy: 625.08696000844702 Eh 17009.48093 eV + +Virial components: +Potential Energy : -772.47968630286937 Eh -21020.24091 eV +Kinetic Energy : 383.86409722829507 Eh 10445.47312 eV +Virial Ratio : 2.01237805744426 + +DFT components: +N(Alpha) : 37.000010671344 electrons +N(Beta) : 37.000010671344 electrons +N(Total) : 74.000021342687 electrons +E(X) : -56.309852377009 Eh +E(C) : -2.427318693135 Eh +E(XC) : -58.737171070144 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.1216e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4281e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.9792e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0986e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.7874e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.6376e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024148687 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639737761416 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000446272 0.000193579 -0.000002369 + 2 C : 0.000249103 -0.000012428 -0.000084591 + 3 C : -0.000006381 0.000257471 -0.000011059 + 4 C : -0.000286960 0.000030187 -0.000155087 + 5 C : -0.000444957 0.000200242 -0.000037173 + 6 C : -0.000333934 0.000411011 0.000142910 + 7 C : -0.000293844 -0.000397880 0.000006714 + 8 C : -0.000037100 -0.000552417 0.000158648 + 9 C : 0.000208503 -0.000376400 0.000160164 + 10 C : 0.000453688 0.000181938 -0.000202380 + 11 H : 0.000122000 0.000060621 0.000029998 + 12 H : 0.000081266 0.000001460 -0.000064718 + 13 H : 0.000003773 0.000124548 -0.000049553 + 14 H : 0.000006524 0.000073147 0.000055318 + 15 H : -0.000092585 0.000006356 -0.000096176 + 16 H : -0.000109983 0.000034774 -0.000007953 + 17 H : -0.000083529 0.000112131 0.000049469 + 18 H : -0.000060022 0.000061110 0.000029563 + 19 H : -0.000090659 -0.000114452 0.000012881 + 20 H : -0.000017480 -0.000126685 0.000048425 + 21 H : 0.000054774 -0.000139630 0.000016084 + 22 H : 0.000060547 -0.000095329 0.000087010 + 23 H : 0.000071250 0.000031641 -0.000022069 + 24 H : 0.000099733 0.000035005 -0.000064058 + +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 ... 0.0015200095 +RMS gradient ... 0.0001791348 +MAX gradient ... 0.0005524173 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000092407 -0.000665862 -0.001733139 + 2 C : 0.000415056 0.001998054 0.001107225 + 3 C : -0.000795741 -0.000354493 -0.000965470 + 4 C : 0.000890025 0.000203475 0.001170348 + 5 C : 0.000719757 -0.000348430 -0.001122973 + 6 C : -0.000498548 0.000031785 0.000359268 + 7 C : -0.001698328 -0.000547565 -0.000486960 + 8 C : 0.000667102 0.000293286 0.000661500 + 9 C : 0.000352002 -0.001218626 -0.000520138 + 10 C : 0.000134311 0.000284582 0.000622988 + 11 H : -0.000205074 -0.000074592 0.000362671 + 12 H : 0.000658195 0.000048989 -0.000185716 + 13 H : 0.000139804 0.000195360 0.000472613 + 14 H : -0.000135339 0.000387224 -0.000009968 + 15 H : -0.000019917 0.000182989 -0.000099461 + 16 H : -0.000167439 0.000021280 -0.000036411 + 17 H : 0.000206116 0.000103241 0.000001867 + 18 H : -0.000086192 0.000054150 0.000059973 + 19 H : 0.000055294 -0.000189967 0.000273368 + 20 H : 0.000067141 0.000102435 0.000521134 + 21 H : -0.000347658 -0.000013462 -0.000346687 + 22 H : -0.000191270 -0.000417400 0.000140417 + 23 H : 0.000009353 0.000030584 -0.000099862 + 24 H : -0.000076243 -0.000107038 -0.000146589 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000359695 0.0000080037 0.0002451793 + +Norm of the Cartesian gradient ... 0.0048925903 +RMS gradient ... 0.0005765973 +MAX gradient ... 0.0019980540 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.719 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.6%) +RI-J Coulomb gradient .... 0.149 sec ( 20.7%) +XC gradient .... 0.509 sec ( 70.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.639737761 Eh +Current gradient norm .... 0.004892590 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 .... 0.982198496 +Lowest eigenvalues of augmented Hessian: + -0.000252401 0.005691762 0.012191236 0.014120521 0.021353497 +Length of the computed step .... 0.191250533 +The final length of the internal step .... 0.191250533 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0177571662 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0386925492 RMS(Int)= 1.0100447168 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000130817 +Previously predicted energy change .... -0.000317621 +Actually observed energy change .... -0.000410043 +Ratio of predicted to observed change .... 1.290982774 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004100428 0.0000050000 NO + RMS gradient 0.0003033788 0.0001000000 NO + MAX gradient 0.0011761558 0.0003000000 NO + RMS step 0.0177571662 0.0020000000 NO + MAX step 0.0502171222 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0032 Max(Angles) 0.33 + Max(Dihed) 2.88 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) 1.5030 -0.000609 0.0005 1.5035 + 2. B(C 2,C 1) 1.5419 0.000424 -0.0030 1.5389 + 3. B(C 3,C 2) 1.5326 -0.000052 -0.0015 1.5312 + 4. B(C 4,C 3) 1.5115 -0.000414 0.0004 1.5119 + 5. B(C 5,C 4) 1.3440 0.000384 -0.0006 1.3434 + 6. B(C 6,C 3) 1.5189 0.000709 -0.0013 1.5177 + 7. B(C 7,C 6) 1.3478 0.000670 -0.0007 1.3470 + 8. B(C 8,C 7) 1.5044 -0.000059 -0.0010 1.5034 + 9. B(C 8,C 1) 1.5483 0.001176 -0.0032 1.5451 + 10. B(C 9,C 0) 1.3435 -0.000174 -0.0002 1.3433 + 11. B(H 10,C 0) 1.1082 0.000287 -0.0005 1.1077 + 12. B(H 11,C 1) 1.1138 0.000133 -0.0000 1.1137 + 13. B(H 12,C 2) 1.1093 -0.000041 0.0003 1.1096 + 14. B(H 13,C 2) 1.1133 0.000067 0.0002 1.1135 + 15. B(H 14,C 3) 1.1209 0.000087 0.0003 1.1212 + 16. B(H 15,C 4) 1.1067 0.000142 -0.0004 1.1063 + 17. B(H 16,C 5) 1.1017 0.000224 -0.0005 1.1012 + 18. B(H 17,C 5) 1.1011 0.000112 -0.0005 1.1007 + 19. B(H 18,C 6) 1.1034 0.000060 -0.0004 1.1030 + 20. B(H 19,C 7) 1.1039 0.000101 -0.0003 1.1036 + 21. B(H 20,C 8) 1.1120 -0.000047 0.0000 1.1120 + 22. B(H 21,C 8) 1.1163 0.000002 0.0004 1.1166 + 23. B(H 22,C 9) 1.1011 -0.000001 0.0000 1.1011 + 24. B(H 23,C 9) 1.1037 0.000180 -0.0005 1.1033 + 25. A(C 9,C 0,H 10) 119.10 0.000006 -0.11 118.99 + 26. A(C 1,C 0,C 9) 125.86 0.000632 0.07 125.92 + 27. A(C 1,C 0,H 10) 115.04 -0.000638 0.05 115.09 + 28. A(C 0,C 1,C 2) 111.85 0.000523 -0.11 111.74 + 29. A(C 2,C 1,C 8) 110.22 -0.000278 -0.07 110.16 + 30. A(C 0,C 1,H 11) 107.83 -0.000484 0.30 108.13 + 31. A(C 2,C 1,H 11) 107.73 0.000062 0.09 107.82 + 32. A(C 0,C 1,C 8) 111.27 0.000159 -0.10 111.17 + 33. A(C 8,C 1,H 11) 107.75 -0.000008 -0.12 107.63 + 34. A(C 3,C 2,H 13) 109.03 0.000021 0.08 109.11 + 35. A(H 12,C 2,H 13) 106.52 -0.000437 -0.23 106.29 + 36. A(C 1,C 2,C 3) 111.62 0.000001 0.33 111.95 + 37. A(C 1,C 2,H 13) 109.14 0.000307 0.01 109.15 + 38. A(C 1,C 2,H 12) 109.94 -0.000206 0.05 109.99 + 39. A(C 3,C 2,H 12) 110.46 0.000298 -0.29 110.17 + 40. A(C 2,C 3,C 4) 114.81 0.000143 -0.15 114.65 + 41. A(C 4,C 3,C 6) 110.69 -0.000443 0.14 110.83 + 42. A(C 4,C 3,H 14) 105.39 -0.000258 -0.24 105.15 + 43. A(C 2,C 3,H 14) 107.67 -0.000216 0.17 107.84 + 44. A(C 2,C 3,C 6) 110.87 0.000525 0.33 111.20 + 45. A(C 6,C 3,H 14) 106.92 0.000220 -0.32 106.60 + 46. A(C 5,C 4,H 15) 118.40 -0.000319 0.06 118.46 + 47. A(C 3,C 4,H 15) 114.35 -0.000135 -0.05 114.31 + 48. A(C 3,C 4,C 5) 127.25 0.000454 -0.01 127.24 + 49. A(H 16,C 5,H 17) 116.69 0.000009 -0.02 116.67 + 50. A(C 4,C 5,H 17) 120.99 0.000067 0.07 121.06 + 51. A(C 4,C 5,H 16) 122.32 -0.000076 -0.05 122.27 + 52. A(C 3,C 6,H 18) 117.53 0.000603 -0.30 117.23 + 53. A(C 3,C 6,C 7) 122.81 -0.000642 0.28 123.09 + 54. A(C 7,C 6,H 18) 119.64 0.000038 0.02 119.67 + 55. A(C 6,C 7,C 8) 123.95 0.000200 -0.08 123.87 + 56. A(C 8,C 7,H 19) 116.84 -0.000216 0.10 116.94 + 57. A(C 6,C 7,H 19) 119.21 0.000017 -0.02 119.19 + 58. A(C 1,C 8,C 7) 113.42 0.000315 -0.32 113.10 + 59. A(H 20,C 8,H 21) 104.71 0.000092 -0.04 104.67 + 60. A(C 7,C 8,H 21) 109.01 -0.000585 0.08 109.10 + 61. A(C 1,C 8,H 21) 110.05 0.000240 -0.07 109.98 + 62. A(C 7,C 8,H 20) 109.92 -0.000138 0.31 110.23 + 63. A(C 1,C 8,H 20) 109.36 0.000056 0.05 109.42 + 64. A(H 22,C 9,H 23) 117.01 -0.000014 -0.17 116.84 + 65. A(C 0,C 9,H 23) 121.17 -0.000173 0.28 121.45 + 66. A(C 0,C 9,H 22) 121.82 0.000187 -0.11 121.71 + 67. D(C 8,C 1,C 0,H 10) -63.28 -0.000061 -0.16 -63.44 + 68. D(C 2,C 1,C 0,H 10) 60.49 0.000078 -0.37 60.11 + 69. D(H 11,C 1,C 0,C 9) -1.24 0.000147 -0.22 -1.46 + 70. D(C 2,C 1,C 0,C 9) -119.51 0.000071 -0.44 -119.95 + 71. D(C 8,C 1,C 0,C 9) 116.72 -0.000068 -0.22 116.50 + 72. D(C 3,C 2,C 1,C 8) -60.33 0.000357 -0.17 -60.49 + 73. D(C 3,C 2,C 1,C 0) 175.32 -0.000020 0.05 175.37 + 74. D(H 12,C 2,C 1,H 11) -65.95 -0.000005 -0.19 -66.14 + 75. D(H 12,C 2,C 1,C 0) 52.37 -0.000255 0.16 52.53 + 76. D(H 12,C 2,C 1,C 8) 176.73 0.000122 -0.06 176.67 + 77. D(C 3,C 2,C 1,H 11) 56.99 0.000230 -0.30 56.69 + 78. D(C 4,C 3,C 2,H 13) 54.66 -0.000119 -1.94 52.71 + 79. D(C 4,C 3,C 2,C 1) 175.29 0.000280 -1.65 173.64 + 80. D(C 6,C 3,C 2,C 1) 48.94 0.000321 -2.03 46.91 + 81. D(C 4,C 3,C 2,H 12) -62.06 0.000227 -1.55 -63.62 + 82. D(C 6,C 3,C 2,H 13) -71.70 -0.000077 -2.33 -74.02 + 83. D(C 6,C 3,C 2,H 12) 171.58 0.000269 -1.94 169.65 + 84. D(H 15,C 4,C 3,C 6) -53.76 0.000159 0.82 -52.94 + 85. D(C 5,C 4,C 3,H 14) -118.71 -0.000049 0.70 -118.01 + 86. D(H 15,C 4,C 3,C 2) 179.80 -0.000297 0.34 180.13 + 87. D(C 5,C 4,C 3,C 6) 126.04 0.000048 1.13 127.17 + 88. D(C 5,C 4,C 3,C 2) -0.41 -0.000408 0.65 0.25 + 89. D(H 17,C 5,C 4,H 15) -0.38 -0.000035 0.05 -0.33 + 90. D(H 17,C 5,C 4,C 3) 179.83 0.000080 -0.28 179.55 + 91. D(H 16,C 5,C 4,H 15) 179.98 -0.000016 0.08 180.06 + 92. D(H 16,C 5,C 4,C 3) 0.18 0.000099 -0.25 -0.06 + 93. D(H 18,C 6,C 3,C 2) 160.60 -0.000205 2.37 162.98 + 94. D(C 7,C 6,C 3,H 14) 99.25 -0.000013 2.09 101.34 + 95. D(C 7,C 6,C 3,C 4) -146.46 -0.000419 1.70 -144.76 + 96. D(H 18,C 6,C 3,C 4) 32.00 -0.000460 2.18 34.18 + 97. D(C 7,C 6,C 3,C 2) -17.86 -0.000165 1.90 -15.96 + 98. D(H 19,C 7,C 6,H 18) -0.99 -0.000148 0.13 -0.87 + 99. D(H 19,C 7,C 6,C 3) 177.44 -0.000182 0.60 178.04 + 100. D(C 8,C 7,C 6,H 18) 178.88 -0.000171 0.00 178.88 + 101. D(C 8,C 7,C 6,C 3) -2.69 -0.000204 0.48 -2.21 + 102. D(H 21,C 8,C 7,C 6) 114.70 0.000523 -2.88 111.82 + 103. D(H 20,C 8,C 7,H 19) 48.82 0.000213 -2.84 45.98 + 104. D(H 20,C 8,C 7,C 6) -131.06 0.000235 -2.72 -133.77 + 105. D(C 1,C 8,C 7,H 19) 171.58 0.000406 -2.74 168.84 + 106. D(C 1,C 8,C 7,C 6) -8.29 0.000429 -2.62 -10.91 + 107. D(H 20,C 8,C 1,H 11) 44.46 -0.000302 2.53 46.99 + 108. D(H 20,C 8,C 1,C 2) 161.76 -0.000386 2.52 164.28 + 109. D(H 20,C 8,C 1,C 0) -73.55 0.000200 2.28 -71.28 + 110. D(C 7,C 8,C 1,H 11) -78.61 -0.000386 2.29 -76.32 + 111. D(C 7,C 8,C 1,C 2) 38.69 -0.000470 2.29 40.97 + 112. D(C 7,C 8,C 1,C 0) 163.38 0.000116 2.04 165.42 + 113. D(H 23,C 9,C 0,H 10) 179.85 -0.000034 0.06 179.91 + 114. D(H 23,C 9,C 0,C 1) -0.15 -0.000026 0.12 -0.03 + 115. D(H 22,C 9,C 0,H 10) -0.14 -0.000038 0.09 -0.05 + 116. D(H 22,C 9,C 0,C 1) 179.86 -0.000031 0.15 180.01 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.991 %) +Internal coordinates : 0.000 s ( 1.352 %) +B/P matrices and projection : 0.002 s (52.862 %) +Hessian update/contruction : 0.000 s ( 5.070 %) +Making the step : 0.001 s (15.322 %) +Converting the step to Cartesian: 0.000 s ( 1.645 %) +Storing new data : 0.000 s ( 0.406 %) +Checking convergence : 0.000 s ( 0.541 %) +Final printing : 0.001 s (21.789 %) +Total time : 0.004 s + +Time for energy+gradient : 5.081 s +Time for complete geometry iter : 5.652 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.413568 0.479631 -0.130169 + C 1.109707 -0.232893 -0.359611 + C -0.096191 0.663558 -0.027002 + C -1.424912 -0.017502 -0.365895 + C -2.654999 0.743714 0.073808 + C -2.694930 1.926576 0.709301 + C -1.457440 -1.443219 0.153231 + C -0.352048 -2.110124 0.537901 + C 1.038335 -1.544268 0.454319 + C 3.353635 0.721322 -1.058739 + H 2.584662 0.822834 0.909030 + H 1.047027 -0.501907 -1.438563 + H -0.011773 1.629134 -0.567232 + H -0.079557 0.910783 1.058609 + H -1.503310 -0.081195 -1.482517 + H -3.611283 0.244711 -0.171782 + H -1.781893 2.478010 0.982968 + H -3.654161 2.395339 0.976871 + H -2.443739 -1.931453 0.227381 + H -0.452273 -3.134309 0.936527 + H 1.732294 -2.292403 0.012492 + H 1.426351 -1.374061 1.487442 + H 4.287035 1.251374 -0.813096 + H 3.225897 0.396348 -2.105276 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.560983 0.906370 -0.245984 + 1 C 6.0000 0 12.011 2.097042 -0.440104 -0.679566 + 2 C 6.0000 0 12.011 -0.181775 1.253943 -0.051026 + 3 C 6.0000 0 12.011 -2.692694 -0.033074 -0.691440 + 4 C 6.0000 0 12.011 -5.017222 1.405416 0.139476 + 5 C 6.0000 0 12.011 -5.092680 3.640701 1.340385 + 6 C 6.0000 0 12.011 -2.754163 -2.727289 0.289566 + 7 C 6.0000 0 12.011 -0.665275 -3.987557 1.016485 + 8 C 6.0000 0 12.011 1.962168 -2.918243 0.858538 + 9 C 6.0000 0 12.011 6.337452 1.363102 -2.000727 + 10 H 1.0000 0 1.008 4.884303 1.554932 1.717818 + 11 H 1.0000 0 1.008 1.978595 -0.948467 -2.718490 + 12 H 1.0000 0 1.008 -0.022248 3.078618 -1.071914 + 13 H 1.0000 0 1.008 -0.150342 1.721130 2.000482 + 14 H 1.0000 0 1.008 -2.840843 -0.153437 -2.801552 + 15 H 1.0000 0 1.008 -6.824335 0.462438 -0.324621 + 16 H 1.0000 0 1.008 -3.367290 4.682760 1.857541 + 17 H 1.0000 0 1.008 -6.905364 4.526535 1.846018 + 18 H 1.0000 0 1.008 -4.617998 -3.649918 0.429687 + 19 H 1.0000 0 1.008 -0.854672 -5.922986 1.769779 + 20 H 1.0000 0 1.008 3.273562 -4.332014 0.023607 + 21 H 1.0000 0 1.008 2.695413 -2.596600 2.810859 + 22 H 1.0000 0 1.008 8.101322 2.364754 -1.536528 + 23 H 1.0000 0 1.008 6.096062 0.748989 -3.978394 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503458779728 0.00000000 0.00000000 + C 2 1 0 1.538974967618 111.74672004 0.00000000 + C 3 2 1 1.531074725164 111.90471445 175.39501684 + C 4 3 2 1.511920099796 114.69160199 173.64483965 + C 5 4 3 1.343357123445 127.23504997 0.27182998 + C 4 3 2 1.517636286527 111.14753104 46.91497894 + C 7 4 3 1.347079576817 123.03697151 344.06052655 + C 8 7 4 1.503444382861 123.82557756 357.78013856 + C 1 2 3 1.343273088609 125.92326792 240.04374237 + H 1 2 3 1.107699321018 115.08501789 60.10405552 + H 2 1 3 1.113747943459 108.12668528 118.50274254 + H 3 2 1 1.109645339994 110.00115348 52.54421542 + H 3 2 1 1.113529399915 109.16718964 296.29122101 + H 4 3 2 1.121182172963 107.84214754 290.39989769 + H 5 4 3 1.106253086475 114.30721440 180.15485144 + H 6 5 4 1.101186064098 122.26635998 359.93567786 + H 6 5 4 1.100661837774 121.05868409 179.55290204 + H 7 4 3 1.103021762976 117.25711268 162.98167452 + H 8 7 4 1.103586358372 119.21434494 178.03480237 + H 9 8 7 1.111979111906 110.24353416 226.23611663 + H 9 8 7 1.116633864434 109.10437199 111.81356210 + H 10 1 2 1.101149287861 121.71010010 180.01406395 + H 10 1 2 1.103251678274 121.44693652 359.97179610 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.841125347325 0.00000000 0.00000000 + C 2 1 0 2.908241215759 111.74672004 0.00000000 + C 3 2 1 2.893311921129 111.90471445 175.39501684 + C 4 3 2 2.857114924986 114.69160199 173.64483965 + C 5 4 3 2.538577063363 127.23504997 0.27182998 + C 4 3 2 2.867916952436 111.14753104 46.91497894 + C 7 4 3 2.545611480782 123.03697151 344.06052655 + C 8 7 4 2.841098141189 123.82557756 357.78013856 + C 1 2 3 2.538418260538 125.92326792 240.04374237 + H 1 2 3 2.093248355455 115.08501789 60.10405552 + H 2 1 3 2.104678595355 108.12668528 118.50274254 + H 3 2 1 2.096925798370 110.00115348 52.54421542 + H 3 2 1 2.104265607910 109.16718964 296.29122101 + H 4 3 2 2.118727253135 107.84214754 290.39989769 + H 5 4 3 2.090515368243 114.30721440 180.15485144 + H 6 5 4 2.080940083636 122.26635998 359.93567786 + H 6 5 4 2.079949439450 121.05868409 179.55290204 + H 7 4 3 2.084409051779 117.25711268 162.98167452 + H 8 7 4 2.085475982455 119.21434494 178.03480237 + H 9 8 7 2.101335988143 110.24353416 226.23611663 + H 9 8 7 2.110132195643 109.10437199 111.81356210 + H 10 1 2 2.080870586619 121.71010010 180.01406395 + H 10 1 2 2.084843528728 121.44693652 359.97179610 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4765 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11957 + la=0 lb=0: 1579 shell pairs + la=1 lb=0: 1792 shell pairs + la=1 lb=1: 534 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 297 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.71 + MB left = 4086.29 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.890904836885 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.868e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104634 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4360 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.6 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 -388.6142963200385907 0.00e+00 4.30e-04 3.23e-03 1.28e-02 0.700 0.1 + 2 -388.6146929560666763 -3.97e-04 3.99e-04 2.93e-03 9.95e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6150028217071508 -3.10e-04 3.13e-04 2.20e-03 7.22e-03 0.700 0.1 + 4 -388.6152239881000128 -2.21e-04 7.77e-04 5.24e-03 5.13e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6157427850410500 -5.19e-04 3.46e-05 1.89e-04 1.08e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6157432750996463 -4.90e-07 3.21e-05 2.02e-04 6.11e-05 0.1 + 7 -388.6157434096317616 -1.35e-07 1.04e-05 1.15e-04 1.54e-05 0.1 + 8 -388.6157433903371725 1.93e-08 7.67e-06 7.40e-05 3.64e-05 0.1 + 9 -388.6157434200137573 -2.97e-08 5.52e-06 3.86e-05 6.89e-06 0.1 + 10 -388.6157434147743857 5.24e-09 3.40e-06 2.24e-05 7.57e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61574342178500 Eh -10574.77199 eV + +Components: +Nuclear Repulsion : 499.89090483688489 Eh 13602.72307 eV +Electronic Energy : -888.50664825866988 Eh -24177.49506 eV +One Electron Energy: -1513.91476704611568 Eh -41195.71516 eV +Two Electron Energy: 625.40811878744580 Eh 17018.22010 eV + +Virial components: +Potential Energy : -772.49890971737068 Eh -21020.76401 eV +Kinetic Energy : 383.88316629558574 Eh 10445.99202 eV +Virial Ratio : 2.01232817050007 + +DFT components: +N(Alpha) : 37.000013690778 electrons +N(Beta) : 37.000013690778 electrons +N(Total) : 74.000027381557 electrons +E(X) : -56.314607746496 Eh +E(C) : -2.427728055764 Eh +E(XC) : -58.742335802260 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.2394e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2428e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.4050e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0821e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.5714e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2158e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024166496 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639909917756 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000445905 0.000194182 -0.000003190 + 2 C : 0.000249283 -0.000013584 -0.000082890 + 3 C : -0.000006519 0.000258218 -0.000016334 + 4 C : -0.000288463 0.000030691 -0.000157244 + 5 C : -0.000446615 0.000201614 -0.000031474 + 6 C : -0.000332738 0.000410384 0.000149085 + 7 C : -0.000293190 -0.000399979 -0.000002987 + 8 C : -0.000035576 -0.000554400 0.000153511 + 9 C : 0.000208767 -0.000372335 0.000169178 + 10 C : 0.000455631 0.000179313 -0.000203387 + 11 H : 0.000121895 0.000061154 0.000029311 + 12 H : 0.000080234 0.000000120 -0.000063294 + 13 H : 0.000003795 0.000124231 -0.000052883 + 14 H : 0.000005727 0.000074760 0.000053594 + 15 H : -0.000092706 0.000006743 -0.000096269 + 16 H : -0.000110327 0.000034761 -0.000005708 + 17 H : -0.000083728 0.000112189 0.000050691 + 18 H : -0.000059804 0.000060867 0.000030731 + 19 H : -0.000090677 -0.000114903 0.000009326 + 20 H : -0.000017420 -0.000127578 0.000046461 + 21 H : 0.000055051 -0.000137969 0.000020367 + 22 H : 0.000060111 -0.000093776 0.000089917 + 23 H : 0.000071486 0.000031301 -0.000022286 + 24 H : 0.000099875 0.000033995 -0.000064226 + +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 ... 0.0015223626 +RMS gradient ... 0.0001794121 +MAX gradient ... 0.0005544004 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000121859 -0.000441927 -0.000955997 + 2 C : -0.000824068 0.001565535 0.001238910 + 3 C : -0.000204663 -0.002075351 -0.001071225 + 4 C : 0.001324536 0.000331829 0.001621294 + 5 C : 0.000628393 0.000342449 -0.000718751 + 6 C : -0.000536055 -0.000243462 0.000185334 + 7 C : -0.000833741 -0.000722693 -0.000498608 + 8 C : 0.000489748 0.000985418 0.000383228 + 9 C : -0.000241741 -0.000611905 -0.000885763 + 10 C : -0.000388438 0.000010034 0.000490133 + 11 H : -0.000104299 -0.000058369 0.000028064 + 12 H : 0.000278917 -0.000145965 -0.000058852 + 13 H : -0.000024970 0.000253361 0.000313766 + 14 H : -0.000190344 0.000747927 -0.000026243 + 15 H : -0.000308849 0.000076628 -0.000112219 + 16 H : 0.000106434 0.000078024 -0.000039455 + 17 H : -0.000033804 -0.000135215 -0.000099473 + 18 H : 0.000199973 0.000018587 -0.000015933 + 19 H : 0.000251858 0.000110519 0.000110806 + 20 H : 0.000152717 0.000147985 0.000208341 + 21 H : 0.000069396 0.000063772 -0.000227411 + 22 H : -0.000181453 -0.000383820 0.000230875 + 23 H : -0.000018988 -0.000057815 -0.000137631 + 24 H : 0.000267584 0.000144452 0.000036812 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001711176 -0.0000635779 0.0001892997 + +Norm of the Cartesian gradient ... 0.0048257479 +RMS gradient ... 0.0005687198 +MAX gradient ... 0.0020753508 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.704 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.028 sec ( 4.0%) +RI-J Coulomb gradient .... 0.146 sec ( 20.7%) +XC gradient .... 0.491 sec ( 69.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.639909918 Eh +Current gradient norm .... 0.004825748 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 .... 0.990218958 +Lowest eigenvalues of augmented Hessian: + -0.000119268 0.003832473 0.012193318 0.014145883 0.021269335 +Length of the computed step .... 0.140900250 +The final length of the internal step .... 0.140900250 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0130822598 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0282591817 RMS(Int)= 0.0130487388 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000060818 +Previously predicted energy change .... -0.000130817 +Actually observed energy change .... -0.000172156 +Ratio of predicted to observed change .... 1.316013079 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001721563 0.0000050000 NO + RMS gradient 0.0002663270 0.0001000000 NO + MAX gradient 0.0010899590 0.0003000000 NO + RMS step 0.0130822598 0.0020000000 NO + MAX step 0.0387872921 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0019 Max(Angles) 0.30 + Max(Dihed) 2.22 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) 1.5035 -0.000386 0.0007 1.5042 + 2. B(C 2,C 1) 1.5390 -0.000909 0.0002 1.5392 + 3. B(C 3,C 2) 1.5311 -0.001090 0.0011 1.5322 + 4. B(C 4,C 3) 1.5119 -0.000467 0.0007 1.5127 + 5. B(C 5,C 4) 1.3434 -0.000269 -0.0001 1.3432 + 6. B(C 6,C 3) 1.5176 0.000083 -0.0004 1.5172 + 7. B(C 7,C 6) 1.3471 -0.000057 -0.0003 1.3468 + 8. B(C 8,C 7) 1.5034 -0.000689 0.0004 1.5039 + 9. B(C 8,C 1) 1.5451 -0.000023 -0.0019 1.5432 + 10. B(C 9,C 0) 1.3433 -0.000347 0.0002 1.3434 + 11. B(H 10,C 0) 1.1077 -0.000010 -0.0003 1.1074 + 12. B(H 11,C 1) 1.1137 0.000077 -0.0002 1.1135 + 13. B(H 12,C 2) 1.1096 0.000066 -0.0000 1.1096 + 14. B(H 13,C 2) 1.1135 0.000137 -0.0002 1.1133 + 15. B(H 14,C 3) 1.1212 0.000129 -0.0002 1.1210 + 16. B(H 15,C 4) 1.1063 -0.000119 -0.0001 1.1062 + 17. B(H 16,C 5) 1.1012 -0.000119 -0.0002 1.1010 + 18. B(H 17,C 5) 1.1007 -0.000171 -0.0000 1.1007 + 19. B(H 18,C 6) 1.1030 -0.000266 0.0002 1.1032 + 20. B(H 19,C 7) 1.1036 -0.000076 -0.0001 1.1035 + 21. B(H 20,C 8) 1.1120 0.000090 -0.0001 1.1119 + 22. B(H 21,C 8) 1.1166 0.000093 -0.0000 1.1166 + 23. B(H 22,C 9) 1.1011 -0.000076 0.0001 1.1012 + 24. B(H 23,C 9) 1.1033 -0.000106 -0.0001 1.1031 + 25. A(C 9,C 0,H 10) 118.99 -0.000211 -0.01 118.98 + 26. A(C 1,C 0,C 9) 125.92 0.000675 -0.11 125.81 + 27. A(C 1,C 0,H 10) 115.09 -0.000464 0.12 115.21 + 28. A(C 0,C 1,C 2) 111.75 0.000264 -0.17 111.58 + 29. A(C 2,C 1,C 8) 110.14 0.000079 -0.21 109.93 + 30. A(C 0,C 1,H 11) 108.13 -0.000103 0.22 108.35 + 31. A(C 2,C 1,H 11) 107.82 -0.000002 0.08 107.89 + 32. A(C 0,C 1,C 8) 111.22 -0.000092 0.01 111.23 + 33. A(C 8,C 1,H 11) 107.62 -0.000163 0.08 107.70 + 34. A(C 3,C 2,H 13) 109.12 0.000156 0.01 109.12 + 35. A(H 12,C 2,H 13) 106.28 -0.000585 0.15 106.43 + 36. A(C 1,C 2,C 3) 111.90 0.000152 0.05 111.95 + 37. A(C 1,C 2,H 13) 109.17 0.000327 -0.17 109.00 + 38. A(C 1,C 2,H 12) 110.00 -0.000140 0.04 110.05 + 39. A(C 3,C 2,H 12) 110.20 0.000059 -0.10 110.10 + 40. A(C 2,C 3,C 4) 114.69 -0.000123 -0.11 114.58 + 41. A(C 4,C 3,C 6) 110.86 0.000074 -0.01 110.85 + 42. A(C 4,C 3,H 14) 105.15 -0.000415 0.07 105.22 + 43. A(C 2,C 3,H 14) 107.84 0.000067 0.08 107.92 + 44. A(C 2,C 3,C 6) 111.15 0.000313 0.05 111.20 + 45. A(C 6,C 3,H 14) 106.61 0.000050 -0.10 106.50 + 46. A(C 5,C 4,H 15) 118.46 -0.000156 0.06 118.52 + 47. A(C 3,C 4,H 15) 114.31 -0.000176 0.02 114.33 + 48. A(C 3,C 4,C 5) 127.24 0.000332 -0.08 127.15 + 49. A(H 16,C 5,H 17) 116.67 0.000008 -0.01 116.67 + 50. A(C 4,C 5,H 17) 121.06 0.000233 -0.02 121.04 + 51. A(C 4,C 5,H 16) 122.27 -0.000241 0.02 122.29 + 52. A(C 3,C 6,H 18) 117.26 0.000344 -0.21 117.04 + 53. A(C 3,C 6,C 7) 123.04 -0.000571 0.26 123.29 + 54. A(C 7,C 6,H 18) 119.70 0.000227 -0.04 119.66 + 55. A(C 6,C 7,C 8) 123.83 0.000253 -0.12 123.70 + 56. A(C 8,C 7,H 19) 116.96 -0.000302 0.13 117.09 + 57. A(C 6,C 7,H 19) 119.21 0.000049 -0.01 119.21 + 58. A(C 1,C 8,C 7) 113.04 -0.000011 -0.30 112.74 + 59. A(H 20,C 8,H 21) 104.67 0.000047 0.04 104.72 + 60. A(C 7,C 8,H 21) 109.10 -0.000560 0.21 109.32 + 61. A(C 1,C 8,H 21) 110.00 0.000375 -0.10 109.90 + 62. A(C 7,C 8,H 20) 110.24 0.000192 0.08 110.33 + 63. A(C 1,C 8,H 20) 109.44 -0.000036 0.09 109.53 + 64. A(H 22,C 9,H 23) 116.84 -0.000290 -0.00 116.84 + 65. A(C 0,C 9,H 23) 121.45 0.000303 0.05 121.50 + 66. A(C 0,C 9,H 22) 121.71 -0.000013 -0.05 121.66 + 67. D(C 8,C 1,C 0,H 10) -63.44 -0.000112 -0.05 -63.49 + 68. D(C 2,C 1,C 0,H 10) 60.10 0.000116 -0.44 59.67 + 69. D(H 11,C 1,C 0,C 9) -1.45 0.000176 -0.34 -1.80 + 70. D(C 2,C 1,C 0,C 9) -119.96 0.000089 -0.48 -120.43 + 71. D(C 8,C 1,C 0,C 9) 116.50 -0.000139 -0.10 116.41 + 72. D(C 3,C 2,C 1,C 8) -60.46 0.000215 -0.54 -61.00 + 73. D(C 3,C 2,C 1,C 0) 175.40 0.000087 -0.30 175.10 + 74. D(H 12,C 2,C 1,H 11) -66.14 -0.000020 -0.46 -66.60 + 75. D(H 12,C 2,C 1,C 0) 52.54 0.000006 -0.23 52.31 + 76. D(H 12,C 2,C 1,C 8) 176.69 0.000134 -0.48 176.21 + 77. D(C 3,C 2,C 1,H 11) 56.71 0.000061 -0.52 56.19 + 78. D(C 4,C 3,C 2,H 13) 52.72 -0.000238 -0.99 51.73 + 79. D(C 4,C 3,C 2,C 1) 173.64 0.000376 -1.14 172.50 + 80. D(C 6,C 3,C 2,C 1) 46.91 0.000105 -1.11 45.81 + 81. D(C 4,C 3,C 2,H 12) -63.62 0.000344 -1.12 -64.74 + 82. D(C 6,C 3,C 2,H 13) -74.01 -0.000510 -0.96 -74.97 + 83. D(C 6,C 3,C 2,H 12) 169.65 0.000073 -1.09 168.56 + 84. D(H 15,C 4,C 3,C 6) -52.97 0.000108 0.76 -52.20 + 85. D(C 5,C 4,C 3,H 14) -118.01 -0.000071 0.90 -117.12 + 86. D(H 15,C 4,C 3,C 2) -179.85 -0.000286 0.76 -179.09 + 87. D(C 5,C 4,C 3,C 6) 127.15 0.000061 0.99 128.14 + 88. D(C 5,C 4,C 3,C 2) 0.27 -0.000333 0.98 1.25 + 89. D(H 17,C 5,C 4,H 15) -0.33 -0.000045 0.10 -0.23 + 90. D(H 17,C 5,C 4,C 3) 179.55 0.000004 -0.13 179.42 + 91. D(H 16,C 5,C 4,H 15) -179.94 -0.000000 0.04 -179.90 + 92. D(H 16,C 5,C 4,C 3) -0.06 0.000048 -0.19 -0.25 + 93. D(H 18,C 6,C 3,C 2) 162.98 -0.000072 1.61 164.59 + 94. D(C 7,C 6,C 3,H 14) 101.33 0.000178 1.21 102.54 + 95. D(C 7,C 6,C 3,C 4) -144.75 -0.000247 1.23 -143.52 + 96. D(H 18,C 6,C 3,C 4) 34.17 -0.000218 1.68 35.86 + 97. D(C 7,C 6,C 3,C 2) -15.94 -0.000100 1.15 -14.79 + 98. D(H 19,C 7,C 6,H 18) -0.86 -0.000028 0.03 -0.83 + 99. D(H 19,C 7,C 6,C 3) 178.03 0.000002 0.49 178.53 + 100. D(C 8,C 7,C 6,H 18) 178.88 -0.000035 -0.01 178.87 + 101. D(C 8,C 7,C 6,C 3) -2.22 -0.000005 0.45 -1.77 + 102. D(H 21,C 8,C 7,C 6) 111.81 0.000322 -2.22 109.59 + 103. D(H 20,C 8,C 7,H 19) 45.99 0.000163 -2.05 43.93 + 104. D(H 20,C 8,C 7,C 6) -133.76 0.000169 -2.01 -135.78 + 105. D(C 1,C 8,C 7,H 19) 168.84 0.000250 -2.09 166.75 + 106. D(C 1,C 8,C 7,C 6) -10.91 0.000256 -2.05 -12.96 + 107. D(H 20,C 8,C 1,H 11) 46.99 -0.000089 1.91 48.90 + 108. D(H 20,C 8,C 1,C 2) 164.27 -0.000143 1.92 166.20 + 109. D(H 20,C 8,C 1,C 0) -71.27 0.000188 1.57 -69.70 + 110. D(C 7,C 8,C 1,H 11) -76.31 -0.000303 1.95 -74.36 + 111. D(C 7,C 8,C 1,C 2) 40.98 -0.000357 1.96 42.94 + 112. D(C 7,C 8,C 1,C 0) 165.43 -0.000025 1.61 167.04 + 113. D(H 23,C 9,C 0,H 10) 179.91 -0.000016 0.02 179.93 + 114. D(H 23,C 9,C 0,C 1) -0.03 0.000012 0.07 0.04 + 115. D(H 22,C 9,C 0,H 10) -0.05 -0.000001 0.01 -0.04 + 116. D(H 22,C 9,C 0,C 1) -179.99 0.000026 0.05 -179.94 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.028 %) +Internal coordinates : 0.000 s ( 1.363 %) +B/P matrices and projection : 0.002 s (51.854 %) +Hessian update/contruction : 0.000 s ( 4.982 %) +Making the step : 0.001 s (15.080 %) +Converting the step to Cartesian: 0.000 s ( 1.810 %) +Storing new data : 0.000 s ( 0.469 %) +Checking convergence : 0.000 s ( 0.581 %) +Final printing : 0.001 s (22.811 %) +Total time : 0.004 s + +Time for energy+gradient : 4.925 s +Time for complete geometry iter : 5.476 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.412068 0.482941 -0.134085 + C 1.109032 -0.234493 -0.357751 + C -0.096177 0.665768 -0.032033 + C -1.426704 -0.014385 -0.370613 + C -2.654678 0.740535 0.088018 + C -2.689545 1.924132 0.722163 + C -1.453862 -1.446000 0.131032 + C -0.351121 -2.112606 0.522890 + C 1.035522 -1.532592 0.473466 + C 3.354548 0.709417 -1.064298 + H 2.580892 0.842855 0.899469 + H 1.044373 -0.516944 -1.432928 + H -0.010144 1.628472 -0.577113 + H -0.079704 0.915587 1.052793 + H -1.513142 -0.066472 -1.487073 + H -3.612058 0.237610 -0.144574 + H -1.774946 2.479163 0.982412 + H -3.646581 2.389567 1.003032 + H -2.437853 -1.942575 0.178309 + H -0.451102 -3.144922 0.899720 + H 1.751693 -2.277800 0.063559 + H 1.392216 -1.338786 1.513650 + H 4.287315 1.243223 -0.824115 + H 3.229961 0.368302 -2.105930 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.558148 0.912626 -0.253384 + 1 C 6.0000 0 12.011 2.095767 -0.443127 -0.676051 + 2 C 6.0000 0 12.011 -0.181749 1.258120 -0.060533 + 3 C 6.0000 0 12.011 -2.696080 -0.027184 -0.700356 + 4 C 6.0000 0 12.011 -5.016615 1.399409 0.166330 + 5 C 6.0000 0 12.011 -5.082503 3.636083 1.364691 + 6 C 6.0000 0 12.011 -2.747402 -2.732543 0.247614 + 7 C 6.0000 0 12.011 -0.663523 -3.992248 0.988118 + 8 C 6.0000 0 12.011 1.956853 -2.896180 0.894721 + 9 C 6.0000 0 12.011 6.339177 1.340603 -2.011232 + 10 H 1.0000 0 1.008 4.877179 1.592766 1.699750 + 11 H 1.0000 0 1.008 1.973579 -0.976882 -2.707842 + 12 H 1.0000 0 1.008 -0.019170 3.077366 -1.090586 + 13 H 1.0000 0 1.008 -0.150619 1.730208 1.989490 + 14 H 1.0000 0 1.008 -2.859425 -0.125613 -2.810160 + 15 H 1.0000 0 1.008 -6.825800 0.449018 -0.273206 + 16 H 1.0000 0 1.008 -3.354162 4.684940 1.856490 + 17 H 1.0000 0 1.008 -6.891040 4.515627 1.895456 + 18 H 1.0000 0 1.008 -4.606875 -3.670934 0.336954 + 19 H 1.0000 0 1.008 -0.852459 -5.943042 1.700225 + 20 H 1.0000 0 1.008 3.310219 -4.304418 0.120109 + 21 H 1.0000 0 1.008 2.630907 -2.529938 2.860383 + 22 H 1.0000 0 1.008 8.101852 2.349352 -1.557352 + 23 H 1.0000 0 1.008 6.103742 0.695990 -3.979631 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504207113140 0.00000000 0.00000000 + C 2 1 0 1.539185840300 111.58402027 0.00000000 + C 3 2 1 1.532170609665 111.93536734 175.10820399 + C 4 3 2 1.512669179611 114.60833463 172.50660254 + C 5 4 3 1.343226385219 127.15456806 1.26271860 + C 4 3 2 1.517202729758 111.18330778 45.80878005 + C 7 4 3 1.346831489682 123.26868361 345.22075817 + C 8 7 4 1.503874546116 123.67558594 358.22872038 + C 1 2 3 1.343449816275 125.81438015 239.56444202 + H 1 2 3 1.107372562384 115.20536325 59.66714939 + H 2 1 3 1.113537332091 108.35185806 118.64110415 + H 3 2 1 1.109645189147 110.04643438 52.31521265 + H 3 2 1 1.113340146578 109.01730438 295.94277815 + H 4 3 2 1.121011927010 107.91879012 289.35331584 + H 5 4 3 1.106168372135 114.32709410 180.92179655 + H 6 5 4 1.101035672725 122.29104455 359.74545981 + H 6 5 4 1.100652640580 121.04169347 179.41776254 + H 7 4 3 1.103204339150 117.05615474 164.59023857 + H 8 7 4 1.103482349564 119.22211226 178.52571178 + H 9 8 7 1.111871299410 110.33599189 224.22917592 + H 9 8 7 1.116590283597 109.32183562 109.58321799 + H 10 1 2 1.101223070858 121.66290413 180.06401882 + H 10 1 2 1.103121863738 121.49673538 0.03750801 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842539492531 0.00000000 0.00000000 + C 2 1 0 2.908639707376 111.58402027 0.00000000 + C 3 2 1 2.895382842711 111.93536734 175.10820399 + C 4 3 2 2.858530480689 114.60833463 172.50660254 + C 5 4 3 2.538330003921 127.15456806 1.26271860 + C 4 3 2 2.867097648880 111.18330778 45.80878005 + C 7 4 3 2.545142664041 123.26868361 345.22075817 + C 8 7 4 2.841911031934 123.67558594 358.22872038 + C 1 2 3 2.538752227426 125.81438015 239.56444202 + H 1 2 3 2.092630871125 115.20536325 59.66714939 + H 2 1 3 2.104280597549 108.35185806 118.64110415 + H 3 2 1 2.096925513312 110.04643438 52.31521265 + H 3 2 1 2.103907970933 109.01730438 295.94277815 + H 4 3 2 2.118405534908 107.91879012 289.35331584 + H 5 4 3 2.090355281340 114.32709410 180.92179655 + H 6 5 4 2.080655885128 122.29104455 359.74545981 + H 6 5 4 2.079932059273 121.04169347 179.41776254 + H 7 4 3 2.084754070748 117.05615474 164.59023857 + H 8 7 4 2.085279434292 119.22211226 178.52571178 + H 9 8 7 2.101132252052 110.33599189 224.22917592 + H 9 8 7 2.110049839795 109.32183562 109.58321799 + H 10 1 2 2.081010016278 121.66290413 180.06401882 + H 10 1 2 2.084598214806 121.49673538 0.03750801 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4765 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11960 + la=0 lb=0: 1579 shell pairs + la=1 lb=0: 1792 shell pairs + la=1 lb=1: 534 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 297 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.71 + MB left = 4086.29 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 500.010349744258 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.916e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104629 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4360 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.6 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 -388.6150056500111418 0.00e+00 3.13e-04 2.43e-03 9.74e-03 0.700 0.1 + 2 -388.6152260124120517 -2.20e-04 2.92e-04 2.20e-03 7.54e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -388.6153986930309543 -1.73e-04 2.30e-04 1.65e-03 5.48e-03 0.700 0.1 + 4 -388.6155220779567685 -1.23e-04 5.74e-04 4.01e-03 3.89e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -388.6158116202248607 -2.90e-04 2.63e-05 1.49e-04 8.77e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -388.6158119157749411 -2.96e-07 2.46e-05 1.64e-04 4.83e-05 0.1 + 7 -388.6158119992524576 -8.35e-08 7.73e-06 6.72e-05 9.58e-06 0.1 + 8 -388.6158119885946576 1.07e-08 5.38e-06 4.53e-05 2.45e-05 0.1 + 9 -388.6158120035060506 -1.49e-08 3.62e-06 2.51e-05 4.09e-06 0.1 + 10 -388.6158119997905374 3.72e-09 2.19e-06 1.47e-05 5.44e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61581200482834 Eh -10574.77386 eV + +Components: +Nuclear Repulsion : 500.01034974425846 Eh 13605.97333 eV +Electronic Energy : -888.62616174908680 Eh -24180.74719 eV +One Electron Energy: -1514.15450187581268 Eh -41202.23868 eV +Two Electron Energy: 625.52834012672588 Eh 17021.49149 eV + +Virial components: +Potential Energy : -772.50030724133217 Eh -21020.80204 eV +Kinetic Energy : 383.88449523650377 Eh 10446.02818 eV +Virial Ratio : 2.01232484465258 + +DFT components: +N(Alpha) : 37.000007767238 electrons +N(Beta) : 37.000007767238 electrons +N(Total) : 74.000015534475 electrons +E(X) : -56.314984963072 Eh +E(C) : -2.427778100505 Eh +E(XC) : -58.742763063576 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.7155e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4730e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1913e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.7727e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.4429e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.5318e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024176591 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.639988596159 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000445752 0.000194809 -0.000004071 + 2 C : 0.000249216 -0.000014163 -0.000081110 + 3 C : -0.000005981 0.000258506 -0.000017722 + 4 C : -0.000289149 0.000031437 -0.000159093 + 5 C : -0.000448186 0.000202181 -0.000027634 + 6 C : -0.000332440 0.000409755 0.000152604 + 7 C : -0.000292426 -0.000400772 -0.000010537 + 8 C : -0.000034541 -0.000555535 0.000149483 + 9 C : 0.000208477 -0.000369016 0.000176464 + 10 C : 0.000456488 0.000176818 -0.000205140 + 11 H : 0.000121790 0.000061554 0.000028660 + 12 H : 0.000079577 -0.000000749 -0.000062186 + 13 H : 0.000004136 0.000124425 -0.000054105 + 14 H : 0.000005504 0.000074893 0.000052694 + 15 H : -0.000092691 0.000007262 -0.000096741 + 16 H : -0.000110560 0.000034602 -0.000004128 + 17 H : -0.000083811 0.000112138 0.000051152 + 18 H : -0.000059680 0.000060621 0.000031472 + 19 H : -0.000090680 -0.000115185 0.000006441 + 20 H : -0.000017454 -0.000128360 0.000044903 + 21 H : 0.000055188 -0.000136799 0.000023698 + 22 H : 0.000059884 -0.000092575 0.000092077 + 23 H : 0.000071562 0.000030965 -0.000022607 + 24 H : 0.000100025 0.000033187 -0.000064577 + +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 ... 0.0015235718 +RMS gradient ... 0.0001795547 +MAX gradient ... 0.0005555348 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000202470 -0.000030137 -0.000024246 + 2 C : -0.001100071 0.000358134 0.000535186 + 3 C : 0.000294220 -0.001730018 -0.000451633 + 4 C : 0.000800991 0.000153015 0.000853547 + 5 C : 0.000234268 0.000505109 -0.000233907 + 6 C : -0.000290177 -0.000257596 0.000035857 + 7 C : -0.000112313 -0.000480802 -0.000159461 + 8 C : 0.000141711 0.000880287 -0.000014690 + 9 C : -0.000231210 0.000095318 -0.000536599 + 10 C : -0.000450243 -0.000137589 0.000172680 + 11 H : 0.000004155 -0.000025334 -0.000137197 + 12 H : -0.000022226 -0.000138522 0.000028803 + 13 H : -0.000072522 0.000166948 0.000098875 + 14 H : -0.000121384 0.000538325 -0.000023468 + 15 H : -0.000282672 0.000003760 -0.000043684 + 16 H : 0.000159494 0.000053922 -0.000054441 + 17 H : -0.000102659 -0.000168404 -0.000091775 + 18 H : 0.000210395 0.000006090 -0.000033921 + 19 H : 0.000194474 0.000182347 0.000030959 + 20 H : 0.000174741 0.000082476 0.000001889 + 21 H : 0.000177403 0.000081788 -0.000122556 + 22 H : -0.000101909 -0.000272808 0.000173023 + 23 H : -0.000012148 -0.000058762 -0.000079166 + 24 H : 0.000305211 0.000192452 0.000075923 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0002193318 -0.0001023081 0.0001480486 + +Norm of the Cartesian gradient ... 0.0030893888 +RMS gradient ... 0.0003640880 +MAX gradient ... 0.0017300182 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.749 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.036 sec ( 4.8%) +RI-J Coulomb gradient .... 0.155 sec ( 20.7%) +XC gradient .... 0.516 sec ( 68.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.639988596 Eh +Current gradient norm .... 0.003089389 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 .... 0.998013510 +Lowest eigenvalues of augmented Hessian: + -0.000039823 0.003471194 0.012190405 0.013992731 0.020242766 +Length of the computed step .... 0.063125671 +The final length of the internal step .... 0.063125671 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0058610714 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0128603686 RMS(Int)= 0.0058536304 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000019991 +Previously predicted energy change .... -0.000060818 +Actually observed energy change .... -0.000078678 +Ratio of predicted to observed change .... 1.293666384 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000786784 0.0000050000 NO + RMS gradient 0.0002180341 0.0001000000 NO + MAX gradient 0.0010322151 0.0003000000 NO + RMS step 0.0058610714 0.0020000000 NO + MAX step 0.0163721888 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0017 Max(Angles) 0.24 + Max(Dihed) 0.94 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) 1.5042 0.000008 0.0002 1.5044 + 2. B(C 2,C 1) 1.5392 -0.001032 0.0017 1.5409 + 3. B(C 3,C 2) 1.5322 -0.000837 0.0016 1.5337 + 4. B(C 4,C 3) 1.5127 -0.000217 0.0004 1.5131 + 5. B(C 5,C 4) 1.3432 -0.000405 0.0002 1.3434 + 6. B(C 6,C 3) 1.5172 -0.000158 0.0001 1.5173 + 7. B(C 7,C 6) 1.3468 -0.000308 0.0001 1.3469 + 8. B(C 8,C 7) 1.5039 -0.000609 0.0009 1.5048 + 9. B(C 8,C 1) 1.5432 -0.000630 -0.0000 1.5432 + 10. B(C 9,C 0) 1.3434 -0.000224 0.0002 1.3437 + 11. B(H 10,C 0) 1.1074 -0.000138 0.0000 1.1074 + 12. B(H 11,C 1) 1.1135 0.000009 -0.0001 1.1134 + 13. B(H 12,C 2) 1.1096 0.000091 -0.0002 1.1095 + 14. B(H 13,C 2) 1.1133 0.000095 -0.0003 1.1131 + 15. B(H 14,C 3) 1.1210 0.000064 -0.0002 1.1208 + 16. B(H 15,C 4) 1.1062 -0.000152 0.0001 1.1063 + 17. B(H 16,C 5) 1.1010 -0.000190 0.0001 1.1012 + 18. B(H 17,C 5) 1.1007 -0.000189 0.0002 1.1009 + 19. B(H 18,C 6) 1.1032 -0.000254 0.0004 1.1036 + 20. B(H 19,C 7) 1.1035 -0.000092 0.0000 1.1035 + 21. B(H 20,C 8) 1.1119 0.000103 -0.0002 1.1117 + 22. B(H 21,C 8) 1.1166 0.000083 -0.0002 1.1164 + 23. B(H 22,C 9) 1.1012 -0.000058 0.0001 1.1013 + 24. B(H 23,C 9) 1.1031 -0.000162 0.0001 1.1032 + 25. A(C 9,C 0,H 10) 118.98 -0.000206 0.04 119.02 + 26. A(C 1,C 0,C 9) 125.81 0.000342 -0.12 125.70 + 27. A(C 1,C 0,H 10) 115.21 -0.000136 0.08 115.28 + 28. A(C 0,C 1,C 2) 111.58 -0.000024 -0.07 111.51 + 29. A(C 2,C 1,C 8) 109.92 0.000229 -0.19 109.73 + 30. A(C 0,C 1,H 11) 108.35 0.000139 0.06 108.41 + 31. A(C 2,C 1,H 11) 107.89 -0.000036 0.04 107.93 + 32. A(C 0,C 1,C 8) 111.25 -0.000185 0.07 111.31 + 33. A(C 8,C 1,H 11) 107.70 -0.000125 0.11 107.81 + 34. A(C 3,C 2,H 13) 109.13 0.000148 -0.04 109.10 + 35. A(H 12,C 2,H 13) 106.43 -0.000367 0.24 106.67 + 36. A(C 1,C 2,C 3) 111.94 0.000126 -0.08 111.86 + 37. A(C 1,C 2,H 13) 109.02 0.000197 -0.18 108.84 + 38. A(C 1,C 2,H 12) 110.05 -0.000057 0.03 110.07 + 39. A(C 3,C 2,H 12) 110.12 -0.000066 0.03 110.15 + 40. A(C 2,C 3,C 4) 114.61 -0.000156 -0.04 114.57 + 41. A(C 4,C 3,C 6) 110.86 0.000287 -0.10 110.77 + 42. A(C 4,C 3,H 14) 105.22 -0.000311 0.17 105.39 + 43. A(C 2,C 3,H 14) 107.92 0.000173 -0.01 107.91 + 44. A(C 2,C 3,C 6) 111.18 0.000020 -0.04 111.15 + 45. A(C 6,C 3,H 14) 106.50 -0.000026 0.03 106.53 + 46. A(C 5,C 4,H 15) 118.52 0.000017 0.02 118.54 + 47. A(C 3,C 4,H 15) 114.33 -0.000111 0.04 114.37 + 48. A(C 3,C 4,C 5) 127.15 0.000093 -0.06 127.09 + 49. A(H 16,C 5,H 17) 116.67 0.000004 -0.00 116.67 + 50. A(C 4,C 5,H 17) 121.04 0.000206 -0.05 120.99 + 51. A(C 4,C 5,H 16) 122.29 -0.000210 0.05 122.34 + 52. A(C 3,C 6,H 18) 117.06 0.000098 -0.08 116.97 + 53. A(C 3,C 6,C 7) 123.27 -0.000310 0.14 123.41 + 54. A(C 7,C 6,H 18) 119.67 0.000212 -0.06 119.62 + 55. A(C 6,C 7,C 8) 123.68 0.000225 -0.10 123.58 + 56. A(C 8,C 7,H 19) 117.10 -0.000289 0.11 117.21 + 57. A(C 6,C 7,H 19) 119.22 0.000064 -0.01 119.22 + 58. A(C 1,C 8,C 7) 112.71 -0.000180 -0.14 112.57 + 59. A(H 20,C 8,H 21) 104.71 -0.000008 0.06 104.77 + 60. A(C 7,C 8,H 21) 109.32 -0.000322 0.16 109.49 + 61. A(C 1,C 8,H 21) 109.91 0.000354 -0.11 109.80 + 62. A(C 7,C 8,H 20) 110.34 0.000247 -0.05 110.29 + 63. A(C 1,C 8,H 20) 109.54 -0.000075 0.08 109.63 + 64. A(H 22,C 9,H 23) 116.84 -0.000284 0.08 116.92 + 65. A(C 0,C 9,H 23) 121.50 0.000398 -0.08 121.41 + 66. A(C 0,C 9,H 22) 121.66 -0.000114 0.01 121.67 + 67. D(C 8,C 1,C 0,H 10) -63.49 -0.000071 0.00 -63.49 + 68. D(C 2,C 1,C 0,H 10) 59.67 0.000074 -0.25 59.42 + 69. D(H 11,C 1,C 0,C 9) -1.79 0.000085 -0.22 -2.01 + 70. D(C 2,C 1,C 0,C 9) -120.44 0.000056 -0.26 -120.70 + 71. D(C 8,C 1,C 0,C 9) 116.41 -0.000089 -0.01 116.40 + 72. D(C 3,C 2,C 1,C 8) -60.98 -0.000002 -0.42 -61.40 + 73. D(C 3,C 2,C 1,C 0) 175.11 0.000088 -0.32 174.79 + 74. D(H 12,C 2,C 1,H 11) -66.60 -0.000008 -0.38 -66.98 + 75. D(H 12,C 2,C 1,C 0) 52.32 0.000126 -0.33 51.99 + 76. D(H 12,C 2,C 1,C 8) 176.22 0.000036 -0.42 175.80 + 77. D(C 3,C 2,C 1,H 11) 56.19 -0.000046 -0.37 55.82 + 78. D(C 4,C 3,C 2,H 13) 51.74 -0.000161 -0.17 51.57 + 79. D(C 4,C 3,C 2,C 1) 172.51 0.000267 -0.46 172.05 + 80. D(C 6,C 3,C 2,C 1) 45.81 -0.000015 -0.27 45.54 + 81. D(C 4,C 3,C 2,H 12) -64.74 0.000235 -0.46 -65.20 + 82. D(C 6,C 3,C 2,H 13) -74.96 -0.000443 0.02 -74.94 + 83. D(C 6,C 3,C 2,H 12) 168.56 -0.000047 -0.27 168.30 + 84. D(H 15,C 4,C 3,C 6) -52.22 0.000002 0.50 -51.72 + 85. D(C 5,C 4,C 3,H 14) -117.12 -0.000056 0.63 -116.49 + 86. D(H 15,C 4,C 3,C 2) -179.08 -0.000143 0.65 -178.42 + 87. D(C 5,C 4,C 3,C 6) 128.13 0.000008 0.56 128.68 + 88. D(C 5,C 4,C 3,C 2) 1.26 -0.000138 0.71 1.97 + 89. D(H 17,C 5,C 4,H 15) -0.23 -0.000023 0.06 -0.17 + 90. D(H 17,C 5,C 4,C 3) 179.42 -0.000029 0.00 179.42 + 91. D(H 16,C 5,C 4,H 15) -179.90 0.000011 -0.01 -179.91 + 92. D(H 16,C 5,C 4,C 3) -0.25 0.000005 -0.07 -0.32 + 93. D(H 18,C 6,C 3,C 2) 164.59 -0.000001 0.59 165.18 + 94. D(C 7,C 6,C 3,H 14) 102.54 0.000133 0.39 102.93 + 95. D(C 7,C 6,C 3,C 4) -143.51 -0.000107 0.55 -142.95 + 96. D(H 18,C 6,C 3,C 4) 35.86 -0.000038 0.74 36.61 + 97. D(C 7,C 6,C 3,C 2) -14.78 -0.000070 0.40 -14.38 + 98. D(H 19,C 7,C 6,H 18) -0.83 0.000038 -0.04 -0.87 + 99. D(H 19,C 7,C 6,C 3) 178.53 0.000107 0.16 178.68 + 100. D(C 8,C 7,C 6,H 18) 178.87 0.000053 -0.06 178.81 + 101. D(C 8,C 7,C 6,C 3) -1.77 0.000123 0.14 -1.64 + 102. D(H 21,C 8,C 7,C 6) 109.58 0.000149 -0.94 108.65 + 103. D(H 20,C 8,C 7,H 19) 43.94 0.000111 -0.82 43.12 + 104. D(H 20,C 8,C 7,C 6) -135.77 0.000094 -0.80 -136.57 + 105. D(C 1,C 8,C 7,H 19) 166.75 0.000067 -0.85 165.90 + 106. D(C 1,C 8,C 7,C 6) -12.96 0.000051 -0.83 -13.79 + 107. D(H 20,C 8,C 1,H 11) 48.90 0.000018 0.81 49.71 + 108. D(H 20,C 8,C 1,C 2) 166.19 0.000029 0.81 167.01 + 109. D(H 20,C 8,C 1,C 0) -69.70 0.000032 0.64 -69.06 + 110. D(C 7,C 8,C 1,H 11) -74.36 -0.000119 0.91 -73.44 + 111. D(C 7,C 8,C 1,C 2) 42.94 -0.000108 0.91 43.85 + 112. D(C 7,C 8,C 1,C 0) 167.05 -0.000106 0.73 167.78 + 113. D(H 23,C 9,C 0,H 10) 179.93 0.000002 -0.01 179.92 + 114. D(H 23,C 9,C 0,C 1) 0.04 0.000021 0.00 0.04 + 115. D(H 22,C 9,C 0,H 10) -0.04 0.000016 -0.04 -0.08 + 116. D(H 22,C 9,C 0,C 1) -179.94 0.000035 -0.02 -179.96 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.007 %) +Internal coordinates : 0.000 s ( 1.248 %) +B/P matrices and projection : 0.002 s (44.921 %) +Hessian update/contruction : 0.000 s ( 9.982 %) +Making the step : 0.001 s (23.489 %) +Converting the step to Cartesian: 0.000 s ( 1.686 %) +Storing new data : 0.000 s ( 0.460 %) +Checking convergence : 0.000 s ( 0.525 %) +Final printing : 0.001 s (16.681 %) +Total time : 0.005 s + +Time for energy+gradient : 5.122 s +Time for complete geometry iter : 5.756 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.413126 0.484479 -0.136055 + C 1.110173 -0.234635 -0.356223 + C -0.095444 0.668089 -0.030813 + C -1.426795 -0.011782 -0.373734 + C -2.655092 0.738338 0.093283 + C -2.689234 1.923101 0.725693 + C -1.452123 -1.446165 0.120422 + C -0.351326 -2.113468 0.516882 + C 1.034313 -1.527644 0.482690 + C 3.355101 0.703498 -1.068897 + H 2.582344 0.851718 0.894865 + H 1.043806 -0.521175 -1.430064 + H -0.007292 1.631518 -0.573876 + H -0.079738 0.911247 1.055269 + H -1.512843 -0.057607 -1.490258 + H -3.612363 0.231465 -0.131569 + H -1.775039 2.482362 0.978753 + H -3.646343 2.384706 1.013363 + H -2.435178 -1.946405 0.155010 + H -0.452441 -3.148877 0.884900 + H 1.758171 -2.272711 0.086675 + H 1.377970 -1.323023 1.524978 + H 4.288205 1.239080 -0.833764 + H 3.228044 0.353888 -2.107532 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.560148 0.915533 -0.257106 + 1 C 6.0000 0 12.011 2.097922 -0.443395 -0.673165 + 2 C 6.0000 0 12.011 -0.180363 1.262506 -0.058228 + 3 C 6.0000 0 12.011 -2.696251 -0.022265 -0.706255 + 4 C 6.0000 0 12.011 -5.017397 1.395257 0.176280 + 5 C 6.0000 0 12.011 -5.081916 3.634135 1.371362 + 6 C 6.0000 0 12.011 -2.744114 -2.732856 0.227565 + 7 C 6.0000 0 12.011 -0.663911 -3.993876 0.976766 + 8 C 6.0000 0 12.011 1.954569 -2.886828 0.912152 + 9 C 6.0000 0 12.011 6.340221 1.329419 -2.019922 + 10 H 1.0000 0 1.008 4.879923 1.609513 1.691049 + 11 H 1.0000 0 1.008 1.972507 -0.984878 -2.702429 + 12 H 1.0000 0 1.008 -0.013780 3.083123 -1.084468 + 13 H 1.0000 0 1.008 -0.150683 1.722007 1.994169 + 14 H 1.0000 0 1.008 -2.858858 -0.108862 -2.816179 + 15 H 1.0000 0 1.008 -6.826377 0.437406 -0.248629 + 16 H 1.0000 0 1.008 -3.354338 4.690984 1.849575 + 17 H 1.0000 0 1.008 -6.890589 4.506442 1.914978 + 18 H 1.0000 0 1.008 -4.601819 -3.678173 0.292927 + 19 H 1.0000 0 1.008 -0.854990 -5.950515 1.672219 + 20 H 1.0000 0 1.008 3.322462 -4.294801 0.163791 + 21 H 1.0000 0 1.008 2.603986 -2.500151 2.881791 + 22 H 1.0000 0 1.008 8.103533 2.341522 -1.575586 + 23 H 1.0000 0 1.008 6.100119 0.668752 -3.982659 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504422378146 0.00000000 0.00000000 + C 2 1 0 1.540881028996 111.51213721 0.00000000 + C 3 2 1 1.533725495650 111.85544300 174.78836729 + C 4 3 2 1.513109840413 114.57551693 172.04971300 + C 5 4 3 1.343417948695 127.09410612 1.97768849 + C 4 3 2 1.517328199460 111.14455405 45.54305402 + C 7 4 3 1.346932274299 123.40543747 345.62702811 + C 8 7 4 1.504778010789 123.57269922 358.36378293 + C 1 2 3 1.343681308412 125.69504612 239.30664086 + H 1 2 3 1.107381463071 115.28404187 59.42121712 + H 2 1 3 1.113392394453 108.40857537 118.67839496 + H 3 2 1 1.109451928204 110.07205026 51.98893380 + H 3 2 1 1.113079847158 108.84466533 295.41585692 + H 4 3 2 1.120771891705 107.90916409 289.08338695 + H 5 4 3 1.106275790593 114.36561790 181.57957837 + H 6 5 4 1.101164532892 122.34290755 359.68011871 + H 6 5 4 1.100858574573 120.99085756 179.42020587 + H 7 4 3 1.103555378957 116.97464244 165.18530789 + H 8 7 4 1.103509033107 119.21759779 178.68037199 + H 9 8 7 1.111720739936 110.28838548 223.42677972 + H 9 8 7 1.116393454611 109.48725634 108.64380265 + H 10 1 2 1.101280661406 121.67015005 180.03971285 + H 10 1 2 1.103238050259 121.41279318 0.04002137 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842946284439 0.00000000 0.00000000 + C 2 1 0 2.911843149756 111.51213721 0.00000000 + C 3 2 1 2.898321151391 111.85544300 174.78836729 + C 4 3 2 2.859363208922 114.57551693 172.04971300 + C 5 4 3 2.538692006428 127.09410612 1.97768849 + C 4 3 2 2.867334752255 111.14455405 45.54305402 + C 7 4 3 2.545333119365 123.40543747 345.62702811 + C 8 7 4 2.843618332738 123.57269922 358.36378293 + C 1 2 3 2.539189684168 125.69504612 239.30664086 + H 1 2 3 2.092647690985 115.28404187 59.42121712 + H 2 1 3 2.104006705107 108.40857537 118.67839496 + H 3 2 1 2.096560303056 110.07205026 51.98893380 + H 3 2 1 2.103416076316 108.84466533 295.41585692 + H 4 3 2 2.117951933920 107.90916409 289.08338695 + H 5 4 3 2.090558272808 114.36561790 181.57957837 + H 6 5 4 2.080899395553 122.34290755 359.68011871 + H 6 5 4 2.080321218122 120.99085756 179.42020587 + H 7 4 3 2.085417439844 116.97464244 165.18530789 + H 8 7 4 2.085329858881 119.21759779 178.68037199 + H 9 8 7 2.100847735880 110.28838548 223.42677972 + H 9 8 7 2.109677886918 109.48725634 108.64380265 + H 10 1 2 2.081118846642 121.67015005 180.03971285 + H 10 1 2 2.084817775511 121.41279318 0.04002137 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4764 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11954 + la=0 lb=0: 1579 shell pairs + la=1 lb=0: 1792 shell pairs + la=1 lb=1: 534 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 296 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.71 + MB left = 4086.29 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.959798944542 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.965e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104635 +Total number of batches ... 1648 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4360 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.6 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 -388.6156632352681299 0.00e+00 1.45e-04 1.01e-03 4.21e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -388.6157106066839333 -4.74e-05 4.53e-04 3.24e-03 3.26e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -388.6158342806278370 -1.24e-04 1.09e-04 8.24e-04 2.13e-04 0.1 + 4 -388.6158363510105573 -2.07e-06 4.72e-05 2.92e-04 7.18e-05 0.1 + 5 -388.6158360700846970 2.81e-07 3.14e-05 2.66e-04 1.60e-04 0.1 + 6 -388.6158365210269494 -4.51e-07 2.03e-05 1.78e-04 4.37e-05 0.1 + 7 -388.6158364418279234 7.92e-08 1.38e-05 1.10e-04 5.30e-05 0.1 + 8 -388.6158365543362834 -1.13e-07 3.64e-06 3.37e-05 4.73e-06 0.1 + 9 -388.6158365529233834 1.41e-09 2.22e-06 2.28e-05 1.31e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61583655357822 Eh -10574.77452 eV + +Components: +Nuclear Repulsion : 499.95979894454217 Eh 13604.59777 eV +Electronic Energy : -888.57563549812039 Eh -24179.37230 eV +One Electron Energy: -1514.05690101050368 Eh -41199.58282 eV +Two Electron Energy: 625.48126551238329 Eh 17020.21053 eV + +Virial components: +Potential Energy : -772.49237964114513 Eh -21020.58632 eV +Kinetic Energy : 383.87654308756692 Eh 10445.81179 eV +Virial Ratio : 2.01234587929727 + +DFT components: +N(Alpha) : 37.000004243047 electrons +N(Beta) : 37.000004243047 electrons +N(Total) : 74.000008486094 electrons +E(X) : -56.313061445270 Eh +E(C) : -2.427624990139 Eh +E(XC) : -58.740686435409 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.4129e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2811e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2171e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2585e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3141e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9974e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024176674 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.640013227960 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000445734 0.000195067 -0.000004634 + 2 C : 0.000249181 -0.000014060 -0.000079989 + 3 C : -0.000005402 0.000258692 -0.000016944 + 4 C : -0.000289119 0.000032043 -0.000160043 + 5 C : -0.000448934 0.000202053 -0.000026206 + 6 C : -0.000332697 0.000409283 0.000153515 + 7 C : -0.000292059 -0.000400651 -0.000014110 + 8 C : -0.000034195 -0.000555918 0.000147811 + 9 C : 0.000208082 -0.000367504 0.000179918 + 10 C : 0.000456371 0.000175320 -0.000206445 + 11 H : 0.000121711 0.000061696 0.000028304 + 12 H : 0.000079463 -0.000000960 -0.000061686 + 13 H : 0.000004455 0.000124782 -0.000053898 + 14 H : 0.000005611 0.000074437 0.000052522 + 15 H : -0.000092574 0.000007651 -0.000097186 + 16 H : -0.000110635 0.000034423 -0.000003474 + 17 H : -0.000083768 0.000112000 0.000051079 + 18 H : -0.000059669 0.000060463 0.000031727 + 19 H : -0.000090644 -0.000115238 0.000005011 + 20 H : -0.000017531 -0.000128706 0.000044216 + 21 H : 0.000055188 -0.000136387 0.000025188 + 22 H : 0.000059824 -0.000092032 0.000093001 + 23 H : 0.000071516 0.000030753 -0.000022832 + 24 H : 0.000100090 0.000032792 -0.000064844 + +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 ... 0.0015236949 +RMS gradient ... 0.0001795692 +MAX gradient ... 0.0005559176 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000139798 0.000168509 0.000317801 + 2 C : -0.000584740 -0.000298021 -0.000085448 + 3 C : 0.000347267 -0.000579610 0.000054711 + 4 C : 0.000150925 0.000008329 0.000094684 + 5 C : -0.000036184 0.000279400 0.000001371 + 6 C : -0.000065062 -0.000118938 -0.000017497 + 7 C : 0.000141615 -0.000174659 0.000074559 + 8 C : -0.000100764 0.000364942 -0.000159422 + 9 C : 0.000013875 0.000311280 -0.000058144 + 10 C : -0.000272153 -0.000140263 -0.000019802 + 11 H : 0.000040101 0.000000449 -0.000104291 + 12 H : -0.000098935 -0.000043731 0.000046794 + 13 H : -0.000049119 0.000049525 -0.000015535 + 14 H : -0.000033422 0.000173858 -0.000020801 + 15 H : -0.000121594 -0.000024670 0.000015784 + 16 H : 0.000083390 -0.000002967 -0.000049571 + 17 H : -0.000046331 -0.000079174 -0.000035384 + 18 H : 0.000085984 0.000011678 -0.000008346 + 19 H : 0.000051509 0.000096925 0.000003419 + 20 H : 0.000112443 0.000003384 -0.000051149 + 21 H : 0.000092207 0.000046593 -0.000048812 + 22 H : -0.000036678 -0.000147625 0.000056143 + 23 H : 0.000005598 -0.000017203 -0.000013203 + 24 H : 0.000180272 0.000111990 0.000022137 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002182104 -0.0001054830 0.0001215192 + +Norm of the Cartesian gradient ... 0.0013469046 +RMS gradient ... 0.0001587342 +MAX gradient ... 0.0005847400 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.740 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.044 sec ( 5.9%) +RI-J Coulomb gradient .... 0.143 sec ( 19.4%) +XC gradient .... 0.519 sec ( 70.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.640013228 Eh +Current gradient norm .... 0.001346905 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 .... 0.999906050 +Lowest eigenvalues of augmented Hessian: + -0.000006895 0.003696428 0.012190844 0.013426836 0.019566324 +Length of the computed step .... 0.013708620 +The final length of the internal step .... 0.013708620 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0012728135 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0030997754 RMS(Int)= 0.0012726878 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003448 +Previously predicted energy change .... -0.000019991 +Actually observed energy change .... -0.000024632 +Ratio of predicted to observed change .... 1.232143616 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000246318 0.0000050000 NO + RMS gradient 0.0001033234 0.0001000000 NO + MAX gradient 0.0004495565 0.0003000000 NO + RMS step 0.0012728135 0.0020000000 YES + MAX step 0.0045343786 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.10 + Max(Dihed) 0.26 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) 1.5044 0.000163 -0.0002 1.5042 + 2. B(C 2,C 1) 1.5409 -0.000450 0.0010 1.5419 + 3. B(C 3,C 2) 1.5337 -0.000191 0.0005 1.5342 + 4. B(C 4,C 3) 1.5131 -0.000007 0.0000 1.5132 + 5. B(C 5,C 4) 1.3434 -0.000190 0.0002 1.3436 + 6. B(C 6,C 3) 1.5173 -0.000085 0.0001 1.5175 + 7. B(C 7,C 6) 1.3469 -0.000189 0.0001 1.3471 + 8. B(C 8,C 7) 1.5048 -0.000185 0.0004 1.5052 + 9. B(C 8,C 1) 1.5432 -0.000437 0.0006 1.5437 + 10. B(C 9,C 0) 1.3437 -0.000056 0.0001 1.3438 + 11. B(H 10,C 0) 1.1074 -0.000093 0.0001 1.1075 + 12. B(H 11,C 1) 1.1134 -0.000028 0.0000 1.1134 + 13. B(H 12,C 2) 1.1095 0.000047 -0.0001 1.1093 + 14. B(H 13,C 2) 1.1131 0.000016 -0.0001 1.1130 + 15. B(H 14,C 3) 1.1208 -0.000006 -0.0001 1.1207 + 16. B(H 15,C 4) 1.1063 -0.000061 0.0001 1.1064 + 17. B(H 16,C 5) 1.1012 -0.000086 0.0001 1.1013 + 18. B(H 17,C 5) 1.1009 -0.000072 0.0001 1.1010 + 19. B(H 18,C 6) 1.1036 -0.000090 0.0002 1.1037 + 20. B(H 19,C 7) 1.1035 -0.000030 0.0000 1.1035 + 21. B(H 20,C 8) 1.1117 0.000045 -0.0001 1.1116 + 22. B(H 21,C 8) 1.1164 0.000016 -0.0001 1.1163 + 23. B(H 22,C 9) 1.1013 -0.000009 -0.0000 1.1013 + 24. B(H 23,C 9) 1.1032 -0.000074 0.0001 1.1033 + 25. A(C 9,C 0,H 10) 119.02 -0.000094 0.03 119.05 + 26. A(C 1,C 0,C 9) 125.70 0.000049 -0.04 125.66 + 27. A(C 1,C 0,H 10) 115.28 0.000045 0.01 115.29 + 28. A(C 0,C 1,C 2) 111.51 -0.000123 0.02 111.53 + 29. A(C 2,C 1,C 8) 109.73 0.000156 -0.07 109.66 + 30. A(C 0,C 1,H 11) 108.41 0.000145 -0.04 108.37 + 31. A(C 2,C 1,H 11) 107.93 -0.000028 0.01 107.93 + 32. A(C 0,C 1,C 8) 111.32 -0.000110 0.04 111.36 + 33. A(C 8,C 1,H 11) 107.80 -0.000035 0.04 107.84 + 34. A(C 3,C 2,H 13) 109.10 0.000069 -0.03 109.07 + 35. A(H 12,C 2,H 13) 106.67 -0.000102 0.10 106.77 + 36. A(C 1,C 2,C 3) 111.86 0.000037 -0.04 111.81 + 37. A(C 1,C 2,H 13) 108.84 0.000059 -0.08 108.77 + 38. A(C 1,C 2,H 12) 110.07 -0.000002 0.01 110.08 + 39. A(C 3,C 2,H 12) 110.15 -0.000065 0.05 110.19 + 40. A(C 2,C 3,C 4) 114.58 -0.000064 -0.01 114.57 + 41. A(C 4,C 3,C 6) 110.77 0.000194 -0.07 110.70 + 42. A(C 4,C 3,H 14) 105.39 -0.000123 0.09 105.48 + 43. A(C 2,C 3,H 14) 107.91 0.000116 -0.03 107.88 + 44. A(C 2,C 3,C 6) 111.14 -0.000088 -0.01 111.13 + 45. A(C 6,C 3,H 14) 106.53 -0.000037 0.04 106.57 + 46. A(C 5,C 4,H 15) 118.54 0.000087 -0.01 118.53 + 47. A(C 3,C 4,H 15) 114.37 -0.000047 0.02 114.39 + 48. A(C 3,C 4,C 5) 127.09 -0.000041 -0.01 127.08 + 49. A(H 16,C 5,H 17) 116.67 -0.000002 0.00 116.67 + 50. A(C 4,C 5,H 17) 120.99 0.000101 -0.03 120.96 + 51. A(C 4,C 5,H 16) 122.34 -0.000099 0.03 122.37 + 52. A(C 3,C 6,H 18) 116.97 -0.000022 -0.00 116.97 + 53. A(C 3,C 6,C 7) 123.41 -0.000073 0.03 123.44 + 54. A(C 7,C 6,H 18) 119.62 0.000095 -0.03 119.59 + 55. A(C 6,C 7,C 8) 123.57 0.000119 -0.03 123.54 + 56. A(C 8,C 7,H 19) 117.21 -0.000168 0.05 117.25 + 57. A(C 6,C 7,H 19) 119.22 0.000048 -0.01 119.21 + 58. A(C 1,C 8,C 7) 112.57 -0.000149 0.00 112.57 + 59. A(H 20,C 8,H 21) 104.77 -0.000027 0.03 104.80 + 60. A(C 7,C 8,H 21) 109.49 -0.000108 0.05 109.54 + 61. A(C 1,C 8,H 21) 109.81 0.000216 -0.07 109.73 + 62. A(C 7,C 8,H 20) 110.29 0.000130 -0.04 110.25 + 63. A(C 1,C 8,H 20) 109.63 -0.000052 0.04 109.67 + 64. A(H 22,C 9,H 23) 116.92 -0.000151 0.05 116.97 + 65. A(C 0,C 9,H 23) 121.41 0.000259 -0.08 121.34 + 66. A(C 0,C 9,H 22) 121.67 -0.000109 0.02 121.69 + 67. D(C 8,C 1,C 0,H 10) -63.49 -0.000015 0.01 -63.48 + 68. D(C 2,C 1,C 0,H 10) 59.42 0.000018 -0.04 59.38 + 69. D(H 11,C 1,C 0,C 9) -2.01 -0.000001 -0.03 -2.05 + 70. D(C 2,C 1,C 0,C 9) -120.69 0.000014 -0.03 -120.72 + 71. D(C 8,C 1,C 0,C 9) 116.39 -0.000019 0.02 116.41 + 72. D(C 3,C 2,C 1,C 8) -61.40 -0.000079 -0.11 -61.51 + 73. D(C 3,C 2,C 1,C 0) 174.79 0.000037 -0.13 174.65 + 74. D(H 12,C 2,C 1,H 11) -66.98 0.000009 -0.14 -67.11 + 75. D(H 12,C 2,C 1,C 0) 51.99 0.000097 -0.17 51.82 + 76. D(H 12,C 2,C 1,C 8) 175.80 -0.000019 -0.15 175.66 + 77. D(C 3,C 2,C 1,H 11) 55.82 -0.000051 -0.11 55.72 + 78. D(C 4,C 3,C 2,H 13) 51.57 -0.000039 0.08 51.65 + 79. D(C 4,C 3,C 2,C 1) 172.05 0.000105 -0.06 171.99 + 80. D(C 6,C 3,C 2,C 1) 45.54 -0.000033 0.05 45.59 + 81. D(C 4,C 3,C 2,H 12) -65.19 0.000081 -0.05 -65.25 + 82. D(C 6,C 3,C 2,H 13) -74.93 -0.000177 0.19 -74.74 + 83. D(C 6,C 3,C 2,H 12) 168.30 -0.000056 0.06 168.36 + 84. D(H 15,C 4,C 3,C 6) -51.72 -0.000035 0.18 -51.54 + 85. D(C 5,C 4,C 3,H 14) -116.49 -0.000035 0.22 -116.27 + 86. D(H 15,C 4,C 3,C 2) -178.42 -0.000028 0.26 -178.16 + 87. D(C 5,C 4,C 3,C 6) 128.68 -0.000017 0.16 128.84 + 88. D(C 5,C 4,C 3,C 2) 1.98 -0.000009 0.23 2.21 + 89. D(H 17,C 5,C 4,H 15) -0.17 -0.000001 0.01 -0.16 + 90. D(H 17,C 5,C 4,C 3) 179.42 -0.000021 0.03 179.46 + 91. D(H 16,C 5,C 4,H 15) -179.91 0.000010 -0.02 -179.92 + 92. D(H 16,C 5,C 4,C 3) -0.32 -0.000010 0.01 -0.31 + 93. D(H 18,C 6,C 3,C 2) 165.19 0.000014 0.03 165.21 + 94. D(C 7,C 6,C 3,H 14) 102.93 0.000030 0.03 102.96 + 95. D(C 7,C 6,C 3,C 4) -142.95 -0.000040 0.12 -142.83 + 96. D(H 18,C 6,C 3,C 4) 36.61 0.000015 0.10 36.71 + 97. D(C 7,C 6,C 3,C 2) -14.37 -0.000040 0.05 -14.32 + 98. D(H 19,C 7,C 6,H 18) -0.87 0.000035 -0.04 -0.91 + 99. D(H 19,C 7,C 6,C 3) 178.68 0.000090 -0.06 178.62 + 100. D(C 8,C 7,C 6,H 18) 178.82 0.000053 -0.06 178.76 + 101. D(C 8,C 7,C 6,C 3) -1.64 0.000109 -0.08 -1.72 + 102. D(H 21,C 8,C 7,C 6) 108.64 0.000053 -0.08 108.57 + 103. D(H 20,C 8,C 7,H 19) 43.12 0.000051 -0.06 43.06 + 104. D(H 20,C 8,C 7,C 6) -136.57 0.000032 -0.04 -136.61 + 105. D(C 1,C 8,C 7,H 19) 165.90 -0.000026 -0.04 165.86 + 106. D(C 1,C 8,C 7,C 6) -13.79 -0.000045 -0.02 -13.81 + 107. D(H 20,C 8,C 1,H 11) 49.71 0.000029 0.09 49.80 + 108. D(H 20,C 8,C 1,C 2) 167.01 0.000061 0.08 167.09 + 109. D(H 20,C 8,C 1,C 0) -69.06 -0.000062 0.09 -68.98 + 110. D(C 7,C 8,C 1,H 11) -73.44 0.000003 0.12 -73.33 + 111. D(C 7,C 8,C 1,C 2) 43.85 0.000035 0.11 43.96 + 112. D(C 7,C 8,C 1,C 0) 167.78 -0.000088 0.11 167.90 + 113. D(H 23,C 9,C 0,H 10) 179.92 0.000007 -0.01 179.91 + 114. D(H 23,C 9,C 0,C 1) 0.04 0.000011 -0.02 0.02 + 115. D(H 22,C 9,C 0,H 10) -0.08 0.000012 -0.02 -0.10 + 116. D(H 22,C 9,C 0,C 1) -179.96 0.000015 -0.03 -179.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.986 %) +Internal coordinates : 0.000 s ( 1.306 %) +B/P matrices and projection : 0.001 s (31.309 %) +Hessian update/contruction : 0.000 s ( 5.478 %) +Making the step : 0.001 s (16.090 %) +Converting the step to Cartesian: 0.000 s ( 1.490 %) +Storing new data : 0.000 s ( 0.481 %) +Checking convergence : 0.000 s ( 0.573 %) +Final printing : 0.002 s (42.219 %) +Total time : 0.004 s + +Time for energy+gradient : 4.988 s +Time for complete geometry iter : 5.595 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.414292 0.484606 -0.136479 + C 1.111164 -0.234114 -0.355542 + C -0.095080 0.669142 -0.029218 + C -1.426302 -0.010793 -0.374760 + C -2.655240 0.737528 0.093616 + C -2.690254 1.922841 0.725275 + C -1.451855 -1.445732 0.118141 + C -0.351837 -2.113405 0.516590 + C 1.034092 -1.527159 0.484268 + C 3.355385 0.702393 -1.070624 + H 2.584320 0.852560 0.894173 + H 1.044492 -0.520401 -1.429434 + H -0.005997 1.633633 -0.569977 + H -0.079988 0.907899 1.057766 + H -1.510488 -0.054901 -1.491437 + H -3.612212 0.228865 -0.128838 + H -1.776773 2.484278 0.976566 + H -3.648001 2.382445 1.014465 + H -2.434905 -1.946482 0.150502 + H -0.454095 -3.148825 0.884332 + H 1.758090 -2.272956 0.090099 + H 1.376459 -1.320612 1.526523 + H 4.288934 1.238084 -0.837519 + H 3.225800 0.351106 -2.108489 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.562350 0.915773 -0.257909 + 1 C 6.0000 0 12.011 2.099796 -0.442412 -0.671877 + 2 C 6.0000 0 12.011 -0.179674 1.264496 -0.055213 + 3 C 6.0000 0 12.011 -2.695321 -0.020396 -0.708194 + 4 C 6.0000 0 12.011 -5.017676 1.393727 0.176909 + 5 C 6.0000 0 12.011 -5.083843 3.633642 1.370571 + 6 C 6.0000 0 12.011 -2.743609 -2.732038 0.223254 + 7 C 6.0000 0 12.011 -0.664875 -3.993757 0.976214 + 8 C 6.0000 0 12.011 1.954151 -2.885912 0.915135 + 9 C 6.0000 0 12.011 6.340758 1.327331 -2.023187 + 10 H 1.0000 0 1.008 4.883656 1.611105 1.689741 + 11 H 1.0000 0 1.008 1.973804 -0.983416 -2.701238 + 12 H 1.0000 0 1.008 -0.011333 3.087120 -1.077100 + 13 H 1.0000 0 1.008 -0.151155 1.715680 1.998888 + 14 H 1.0000 0 1.008 -2.854409 -0.103749 -2.818407 + 15 H 1.0000 0 1.008 -6.826091 0.432492 -0.243469 + 16 H 1.0000 0 1.008 -3.357615 4.694605 1.845442 + 17 H 1.0000 0 1.008 -6.893723 4.502168 1.917061 + 18 H 1.0000 0 1.008 -4.601303 -3.678318 0.284407 + 19 H 1.0000 0 1.008 -0.858115 -5.950417 1.671145 + 20 H 1.0000 0 1.008 3.322309 -4.295265 0.170263 + 21 H 1.0000 0 1.008 2.601131 -2.495594 2.884710 + 22 H 1.0000 0 1.008 8.104911 2.339639 -1.582681 + 23 H 1.0000 0 1.008 6.095879 0.663494 -3.984466 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504223581126 0.00000000 0.00000000 + C 2 1 0 1.541876672258 111.53129441 0.00000000 + C 3 2 1 1.534231376521 111.80932740 174.65453635 + C 4 3 2 1.513158459332 114.57082060 171.98831909 + C 5 4 3 1.343571078442 127.08356364 2.21431128 + C 4 3 2 1.517450078475 111.13296275 45.59165752 + C 7 4 3 1.347067366324 123.43744369 345.67727708 + C 8 7 4 1.505166905885 123.53940153 358.28515597 + C 1 2 3 1.343768907379 125.65559417 239.27778930 + H 1 2 3 1.107494050642 115.29461001 59.38606144 + H 2 1 3 1.113394863942 108.37277315 118.67449868 + H 3 2 1 1.109323746733 110.08057774 51.82324941 + H 3 2 1 1.112998264214 108.76901614 295.16776727 + H 4 3 2 1.120714204221 107.88040858 289.10772433 + H 5 4 3 1.106354107668 114.38679845 181.84143953 + H 6 5 4 1.101274543207 122.37217865 359.68865823 + H 6 5 4 1.100975750415 120.95998041 179.45507312 + H 7 4 3 1.103713577607 116.97155941 165.21393104 + H 8 7 4 1.103532795642 119.20627443 178.61878356 + H 9 8 7 1.111645977673 110.24276847 223.38714415 + H 9 8 7 1.116320532282 109.53682555 108.56836636 + H 10 1 2 1.101279833104 121.69281037 180.01069258 + H 10 1 2 1.103339085400 121.33630156 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842570612515 0.00000000 0.00000000 + C 2 1 0 2.913724642849 111.53129441 0.00000000 + C 3 2 1 2.899277127693 111.80932740 174.65453635 + C 4 3 2 2.859455085364 114.57082060 171.98831909 + C 5 4 3 2.538981379713 127.08356364 2.21431128 + C 4 3 2 2.867565070215 111.13296275 45.59165752 + C 7 4 3 2.545588406295 123.43744369 345.67727708 + C 8 7 4 2.844353237964 123.53940153 358.28515597 + C 1 2 3 2.539355222224 125.65559417 239.27778930 + H 1 2 3 2.092860450661 115.29461001 59.38606144 + H 2 1 3 2.104011371764 108.37277315 118.67449868 + H 3 2 1 2.096318075181 110.08057774 51.82324941 + H 3 2 1 2.103261906895 108.76901614 295.16776727 + H 4 3 2 2.117842920373 107.88040858 289.10772433 + H 5 4 3 2.090706270631 114.38679845 181.84143953 + H 6 5 4 2.081107284920 122.37217865 359.68865823 + H 6 5 4 2.080542648372 120.95998041 179.45507312 + H 7 4 3 2.085716391968 116.97155941 165.21393104 + H 8 7 4 2.085374763564 119.20627443 178.61878356 + H 9 8 7 2.100706455677 110.24276847 223.38714415 + H 9 8 7 2.109540083686 109.53682555 108.56836636 + H 10 1 2 2.081117281377 121.69281037 180.01069258 + H 10 1 2 2.085008704256 121.33630156 0.00000000 + + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4764 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11954 + la=0 lb=0: 1579 shell pairs + la=1 lb=0: 1792 shell pairs + la=1 lb=1: 534 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 296 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.71 + MB left = 4086.29 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.905049045039 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.980e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104638 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4360 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.6 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 -388.6158328681513012 0.00e+00 1.24e-04 9.81e-04 9.28e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -388.6158421782904497 -9.31e-06 5.70e-05 3.07e-04 9.06e-05 0.1 + 3 -388.6158429427732699 -7.64e-07 2.56e-05 1.97e-04 2.66e-05 0.1 + 4 -388.6158428676080803 7.52e-08 1.68e-05 1.15e-04 6.32e-05 0.1 + 5 -388.6158430011099654 -1.34e-07 9.79e-06 1.16e-04 2.36e-05 0.1 + 6 -388.6158429737324695 2.74e-08 6.97e-06 7.58e-05 3.89e-05 0.1 + 7 -388.6158430109887831 -3.73e-08 1.45e-06 1.48e-05 2.40e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61584301111895 Eh -10574.77470 eV + +Components: +Nuclear Repulsion : 499.90504904503905 Eh 13603.10795 eV +Electronic Energy : -888.52089205615800 Eh -24177.88265 eV +One Electron Energy: -1513.94904016327996 Eh -41196.64778 eV +Two Electron Energy: 625.42814810712196 Eh 17018.76513 eV + +Virial components: +Potential Energy : -772.48755013664208 Eh -21020.45490 eV +Kinetic Energy : 383.87170712552313 Eh 10445.68020 eV +Virial Ratio : 2.01235864951111 + +DFT components: +N(Alpha) : 37.000003360378 electrons +N(Beta) : 37.000003360378 electrons +N(Total) : 74.000006720756 electrons +E(X) : -56.311876503927 Eh +E(C) : -2.427527844176 Eh +E(XC) : -58.739404348102 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.7256e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4805e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4537e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.5393e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4000e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1930e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024174399 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.640017410549 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000445787 0.000195021 -0.000004793 + 2 C : 0.000249241 -0.000013817 -0.000079645 + 3 C : -0.000005219 0.000258810 -0.000016245 + 4 C : -0.000288930 0.000032276 -0.000160273 + 5 C : -0.000449030 0.000201842 -0.000026115 + 6 C : -0.000332931 0.000409104 0.000153383 + 7 C : -0.000292035 -0.000400405 -0.000014832 + 8 C : -0.000034208 -0.000555951 0.000147720 + 9 C : 0.000207916 -0.000367303 0.000180519 + 10 C : 0.000456072 0.000174890 -0.000206869 + 11 H : 0.000121687 0.000061678 0.000028229 + 12 H : 0.000079579 -0.000000871 -0.000061588 + 13 H : 0.000004563 0.000124971 -0.000053531 + 14 H : 0.000005681 0.000074167 0.000052577 + 15 H : -0.000092485 0.000007795 -0.000097370 + 16 H : -0.000110631 0.000034342 -0.000003380 + 17 H : -0.000083714 0.000111914 0.000050945 + 18 H : -0.000059699 0.000060414 0.000031741 + 19 H : -0.000090616 -0.000115205 0.000004699 + 20 H : -0.000017578 -0.000128738 0.000044151 + 21 H : 0.000055153 -0.000136395 0.000025403 + 22 H : 0.000059830 -0.000091945 0.000093107 + 23 H : 0.000071466 0.000030688 -0.000022902 + 24 H : 0.000100100 0.000032719 -0.000064932 + +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 ... 0.0015235295 +RMS gradient ... 0.0001795497 +MAX gradient ... 0.0005559513 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000054462 0.000124024 0.000201261 + 2 C : -0.000126729 -0.000250705 -0.000191037 + 3 C : 0.000161059 0.000006447 0.000134344 + 4 C : -0.000061866 -0.000007681 -0.000079120 + 5 C : -0.000070564 0.000086052 0.000015872 + 6 C : 0.000003224 -0.000025439 -0.000008059 + 7 C : 0.000098941 -0.000037791 0.000077008 + 8 C : -0.000126488 0.000050470 -0.000094843 + 9 C : 0.000112303 0.000172765 0.000084133 + 10 C : -0.000123394 -0.000083226 -0.000043237 + 11 H : 0.000023571 0.000006552 -0.000029818 + 12 H : -0.000050043 0.000005839 0.000026737 + 13 H : -0.000024193 -0.000002925 -0.000025600 + 14 H : -0.000003160 0.000005946 -0.000012619 + 15 H : -0.000021792 -0.000022503 0.000017449 + 16 H : 0.000024067 -0.000027476 -0.000030901 + 17 H : -0.000000052 -0.000017665 -0.000003809 + 18 H : 0.000012593 0.000012658 0.000008315 + 19 H : -0.000014161 0.000023644 -0.000000586 + 20 H : 0.000047716 -0.000015737 -0.000028031 + 21 H : 0.000014908 0.000012096 -0.000016671 + 22 H : -0.000019918 -0.000064933 0.000001355 + 23 H : 0.000008278 0.000005093 0.000008312 + 24 H : 0.000081240 0.000044496 -0.000010454 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002092709 -0.0001066998 0.0001170312 + +Norm of the Cartesian gradient ... 0.0006234701 +RMS gradient ... 0.0000734767 +MAX gradient ... 0.0002507054 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.706 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 3.7%) +RI-J Coulomb gradient .... 0.146 sec ( 20.7%) +XC gradient .... 0.501 sec ( 71.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 32.3 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 .... 24 +Number of internal coordinates .... 116 +Current Energy .... -388.640017411 Eh +Current gradient norm .... 0.000623470 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 .... 0.999988794 +Lowest eigenvalues of augmented Hessian: + -0.000000958 0.003756944 0.012182003 0.012856603 0.019996912 +Length of the computed step .... 0.004734276 +The final length of the internal step .... 0.004734276 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0004395665 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0009096581 RMS(Int)= 0.0004394818 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000479 +Previously predicted energy change .... -0.000003448 +Actually observed energy change .... -0.000004183 +Ratio of predicted to observed change .... 1.213082167 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000041826 0.0000050000 YES + RMS gradient 0.0000350319 0.0001000000 YES + MAX gradient 0.0001266025 0.0003000000 YES + RMS step 0.0004395665 0.0020000000 YES + MAX step 0.0013722606 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.04 + Max(Dihed) 0.08 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) 1.5042 0.000096 -0.0002 1.5041 + 2. B(C 2,C 1) 1.5419 -0.000047 0.0002 1.5421 + 3. B(C 3,C 2) 1.5342 0.000061 -0.0000 1.5342 + 4. B(C 4,C 3) 1.5132 0.000033 -0.0000 1.5131 + 5. B(C 5,C 4) 1.3436 -0.000027 0.0000 1.3436 + 6. B(C 6,C 3) 1.5175 0.000004 0.0000 1.5175 + 7. B(C 7,C 6) 1.3471 -0.000049 0.0001 1.3471 + 8. B(C 8,C 7) 1.5052 0.000037 -0.0000 1.5052 + 9. B(C 8,C 1) 1.5438 -0.000111 0.0002 1.5440 + 10. B(C 9,C 0) 1.3438 0.000006 0.0000 1.3438 + 11. B(H 10,C 0) 1.1075 -0.000024 0.0001 1.1075 + 12. B(H 11,C 1) 1.1134 -0.000024 0.0000 1.1134 + 13. B(H 12,C 2) 1.1093 0.000008 -0.0000 1.1093 + 14. B(H 13,C 2) 1.1130 -0.000012 0.0000 1.1130 + 15. B(H 14,C 3) 1.1207 -0.000016 0.0000 1.1207 + 16. B(H 15,C 4) 1.1064 -0.000003 0.0000 1.1064 + 17. B(H 16,C 5) 1.1013 -0.000009 0.0000 1.1013 + 18. B(H 17,C 5) 1.1010 -0.000004 0.0000 1.1010 + 19. B(H 18,C 6) 1.1037 0.000002 0.0000 1.1037 + 20. B(H 19,C 7) 1.1035 0.000001 0.0000 1.1035 + 21. B(H 20,C 8) 1.1116 0.000006 -0.0000 1.1116 + 22. B(H 21,C 8) 1.1163 -0.000015 0.0000 1.1163 + 23. B(H 22,C 9) 1.1013 0.000009 -0.0000 1.1013 + 24. B(H 23,C 9) 1.1033 -0.000010 0.0000 1.1034 + 25. A(C 9,C 0,H 10) 119.05 -0.000022 0.01 119.06 + 26. A(C 1,C 0,C 9) 125.66 -0.000025 -0.00 125.65 + 27. A(C 1,C 0,H 10) 115.29 0.000047 -0.01 115.29 + 28. A(C 0,C 1,C 2) 111.53 -0.000077 0.03 111.56 + 29. A(C 2,C 1,C 8) 109.66 0.000050 -0.01 109.65 + 30. A(C 0,C 1,H 11) 108.37 0.000061 -0.03 108.34 + 31. A(C 2,C 1,H 11) 107.93 -0.000009 0.00 107.93 + 32. A(C 0,C 1,C 8) 111.36 -0.000024 0.01 111.37 + 33. A(C 8,C 1,H 11) 107.84 0.000001 -0.00 107.84 + 34. A(C 3,C 2,H 13) 109.07 0.000011 -0.01 109.06 + 35. A(H 12,C 2,H 13) 106.77 0.000005 0.01 106.78 + 36. A(C 1,C 2,C 3) 111.81 -0.000005 -0.01 111.80 + 37. A(C 1,C 2,H 13) 108.77 0.000008 -0.02 108.75 + 38. A(C 1,C 2,H 12) 110.08 0.000011 0.00 110.08 + 39. A(C 3,C 2,H 12) 110.19 -0.000030 0.02 110.21 + 40. A(C 2,C 3,C 4) 114.57 -0.000006 -0.00 114.57 + 41. A(C 4,C 3,C 6) 110.70 0.000063 -0.03 110.67 + 42. A(C 4,C 3,H 14) 105.48 -0.000020 0.02 105.50 + 43. A(C 2,C 3,H 14) 107.88 0.000039 -0.01 107.87 + 44. A(C 2,C 3,C 6) 111.13 -0.000050 0.01 111.14 + 45. A(C 6,C 3,H 14) 106.57 -0.000027 0.02 106.59 + 46. A(C 5,C 4,H 15) 118.53 0.000071 -0.01 118.51 + 47. A(C 3,C 4,H 15) 114.39 -0.000023 0.01 114.39 + 48. A(C 3,C 4,C 5) 127.08 -0.000048 0.01 127.09 + 49. A(H 16,C 5,H 17) 116.67 -0.000004 0.00 116.67 + 50. A(C 4,C 5,H 17) 120.96 0.000039 -0.01 120.95 + 51. A(C 4,C 5,H 16) 122.37 -0.000035 0.01 122.38 + 52. A(C 3,C 6,H 18) 116.97 -0.000031 0.01 116.98 + 53. A(C 3,C 6,C 7) 123.44 0.000009 0.00 123.44 + 54. A(C 7,C 6,H 18) 119.59 0.000022 -0.01 119.58 + 55. A(C 6,C 7,C 8) 123.54 0.000037 -0.01 123.53 + 56. A(C 8,C 7,H 19) 117.25 -0.000064 0.02 117.27 + 57. A(C 6,C 7,H 19) 119.21 0.000027 -0.01 119.20 + 58. A(C 1,C 8,C 7) 112.57 -0.000061 0.02 112.59 + 59. A(H 20,C 8,H 21) 104.80 -0.000011 0.01 104.81 + 60. A(C 7,C 8,H 21) 109.54 -0.000036 0.01 109.55 + 61. A(C 1,C 8,H 21) 109.73 0.000095 -0.04 109.70 + 62. A(C 7,C 8,H 20) 110.24 0.000034 -0.01 110.23 + 63. A(C 1,C 8,H 20) 109.67 -0.000016 0.01 109.68 + 64. A(H 22,C 9,H 23) 116.97 -0.000061 0.02 116.99 + 65. A(C 0,C 9,H 23) 121.34 0.000127 -0.04 121.30 + 66. A(C 0,C 9,H 22) 121.69 -0.000065 0.01 121.71 + 67. D(C 8,C 1,C 0,H 10) -63.48 0.000004 0.01 -63.47 + 68. D(C 2,C 1,C 0,H 10) 59.39 -0.000004 0.02 59.41 + 69. D(H 11,C 1,C 0,C 9) -2.05 -0.000020 0.03 -2.02 + 70. D(C 2,C 1,C 0,C 9) -120.72 -0.000002 0.03 -120.69 + 71. D(C 8,C 1,C 0,C 9) 116.41 0.000005 0.01 116.42 + 72. D(C 3,C 2,C 1,C 8) -61.51 -0.000045 -0.00 -61.51 + 73. D(C 3,C 2,C 1,C 0) 174.65 0.000003 -0.03 174.63 + 74. D(H 12,C 2,C 1,H 11) -67.11 0.000012 -0.03 -67.15 + 75. D(H 12,C 2,C 1,C 0) 51.82 0.000036 -0.05 51.77 + 76. D(H 12,C 2,C 1,C 8) 175.66 -0.000011 -0.02 175.63 + 77. D(C 3,C 2,C 1,H 11) 55.72 -0.000021 -0.01 55.71 + 78. D(C 4,C 3,C 2,H 13) 51.65 0.000010 0.02 51.67 + 79. D(C 4,C 3,C 2,C 1) 171.99 0.000025 -0.01 171.98 + 80. D(C 6,C 3,C 2,C 1) 45.59 -0.000014 0.02 45.61 + 81. D(C 4,C 3,C 2,H 12) -65.25 0.000015 -0.00 -65.25 + 82. D(C 6,C 3,C 2,H 13) -74.74 -0.000029 0.05 -74.69 + 83. D(C 6,C 3,C 2,H 12) 168.36 -0.000024 0.03 168.39 + 84. D(H 15,C 4,C 3,C 6) -51.54 -0.000018 0.06 -51.48 + 85. D(C 5,C 4,C 3,H 14) -116.27 -0.000020 0.06 -116.21 + 86. D(H 15,C 4,C 3,C 2) -178.16 0.000002 0.07 -178.09 + 87. D(C 5,C 4,C 3,C 6) 128.84 -0.000009 0.04 128.88 + 88. D(C 5,C 4,C 3,C 2) 2.21 0.000011 0.05 2.27 + 89. D(H 17,C 5,C 4,H 15) -0.16 0.000004 -0.00 -0.16 + 90. D(H 17,C 5,C 4,C 3) 179.46 -0.000005 0.01 179.47 + 91. D(H 16,C 5,C 4,H 15) -179.92 0.000003 -0.01 -179.93 + 92. D(H 16,C 5,C 4,C 3) -0.31 -0.000006 0.01 -0.30 + 93. D(H 18,C 6,C 3,C 2) 165.21 0.000006 -0.02 165.19 + 94. D(C 7,C 6,C 3,H 14) 102.96 -0.000012 0.02 102.99 + 95. D(C 7,C 6,C 3,C 4) -142.83 -0.000019 0.04 -142.79 + 96. D(H 18,C 6,C 3,C 4) 36.71 0.000004 -0.00 36.70 + 97. D(C 7,C 6,C 3,C 2) -14.32 -0.000017 0.02 -14.30 + 98. D(H 19,C 7,C 6,H 18) -0.91 0.000012 -0.02 -0.92 + 99. D(H 19,C 7,C 6,C 3) 178.62 0.000035 -0.06 178.56 + 100. D(C 8,C 7,C 6,H 18) 178.76 0.000022 -0.03 178.73 + 101. D(C 8,C 7,C 6,C 3) -1.71 0.000045 -0.08 -1.79 + 102. D(H 21,C 8,C 7,C 6) 108.57 0.000017 0.05 108.62 + 103. D(H 20,C 8,C 7,H 19) 43.06 0.000014 0.04 43.10 + 104. D(H 20,C 8,C 7,C 6) -136.61 0.000003 0.05 -136.56 + 105. D(C 1,C 8,C 7,H 19) 165.86 -0.000026 0.06 165.92 + 106. D(C 1,C 8,C 7,C 6) -13.81 -0.000036 0.08 -13.73 + 107. D(H 20,C 8,C 1,H 11) 49.80 0.000010 -0.02 49.78 + 108. D(H 20,C 8,C 1,C 2) 167.09 0.000027 -0.03 167.06 + 109. D(H 20,C 8,C 1,C 0) -68.98 -0.000051 0.01 -68.97 + 110. D(C 7,C 8,C 1,H 11) -73.33 0.000021 -0.03 -73.36 + 111. D(C 7,C 8,C 1,C 2) 43.96 0.000038 -0.04 43.93 + 112. D(C 7,C 8,C 1,C 0) 167.90 -0.000040 0.00 167.90 + 113. D(H 23,C 9,C 0,H 10) 179.91 0.000004 -0.00 179.91 + 114. D(H 23,C 9,C 0,C 1) 0.02 0.000002 -0.01 0.01 + 115. D(H 22,C 9,C 0,H 10) -0.10 0.000003 -0.00 -0.10 + 116. D(H 22,C 9,C 0,C 1) -179.99 0.000001 -0.01 -180.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 2.267 %) +Internal coordinates : 0.000 s ( 2.380 %) +B/P matrices and projection : 0.001 s (46.165 %) +Hessian update/contruction : 0.000 s ( 9.142 %) +Making the step : 0.001 s (26.483 %) +Converting the step to Cartesian: 0.000 s ( 2.380 %) +Storing new data : 0.000 s ( 0.718 %) +Checking convergence : 0.000 s ( 0.907 %) +Final printing : 0.000 s ( 9.558 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 9 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 2.414763 0.484424 -0.136508 + C 1.111498 -0.233779 -0.355275 + C -0.095024 0.669414 -0.028862 + C -1.426009 -0.010568 -0.375049 + C -2.655128 0.737251 0.093515 + C -2.690669 1.922687 0.724998 + C -1.451842 -1.445583 0.117621 + C -0.352061 -2.113222 0.516967 + C 1.033977 -1.527254 0.484296 + C 3.355494 0.702337 -1.070999 + H 2.585174 0.851952 0.894290 + H 1.045012 -0.519813 -1.429290 + H -0.005675 1.634260 -0.568878 + H -0.080217 0.907155 1.058360 + H -1.509636 -0.054171 -1.491807 + H -3.612003 0.228089 -0.128280 + H -1.777546 2.484913 0.975938 + H -3.648731 2.381545 1.014412 + H -2.434919 -1.946317 0.149829 + H -0.454827 -3.148334 0.885435 + H 1.757587 -2.273365 0.090059 + H 1.376698 -1.320482 1.526410 + H 4.289302 1.237766 -0.838413 + H 3.224783 0.351095 -2.108769 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.563241 0.915429 -0.257963 + 1 C 6.0000 0 12.011 2.100427 -0.441778 -0.671372 + 2 C 6.0000 0 12.011 -0.179569 1.265010 -0.054542 + 3 C 6.0000 0 12.011 -2.694767 -0.019971 -0.708741 + 4 C 6.0000 0 12.011 -5.017465 1.393202 0.176718 + 5 C 6.0000 0 12.011 -5.084628 3.633352 1.370048 + 6 C 6.0000 0 12.011 -2.743583 -2.731755 0.222272 + 7 C 6.0000 0 12.011 -0.665298 -3.993412 0.976926 + 8 C 6.0000 0 12.011 1.953933 -2.886092 0.915187 + 9 C 6.0000 0 12.011 6.340965 1.327224 -2.023895 + 10 H 1.0000 0 1.008 4.885271 1.609955 1.689963 + 11 H 1.0000 0 1.008 1.974787 -0.982304 -2.700966 + 12 H 1.0000 0 1.008 -0.010724 3.088303 -1.075024 + 13 H 1.0000 0 1.008 -0.151588 1.714274 2.000011 + 14 H 1.0000 0 1.008 -2.852799 -0.102369 -2.819107 + 15 H 1.0000 0 1.008 -6.825697 0.431026 -0.242415 + 16 H 1.0000 0 1.008 -3.359075 4.695805 1.844255 + 17 H 1.0000 0 1.008 -6.895102 4.500468 1.916961 + 18 H 1.0000 0 1.008 -4.601331 -3.678006 0.283136 + 19 H 1.0000 0 1.008 -0.859499 -5.949489 1.673230 + 20 H 1.0000 0 1.008 3.321357 -4.296038 0.170186 + 21 H 1.0000 0 1.008 2.601582 -2.495350 2.884496 + 22 H 1.0000 0 1.008 8.105607 2.339039 -1.584371 + 23 H 1.0000 0 1.008 6.093957 0.663474 -3.984996 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504052391608 0.00000000 0.00000000 + C 2 1 0 1.542075946390 111.56065254 0.00000000 + C 3 2 1 1.534191979822 111.80288535 174.62605968 + C 4 3 2 1.513115614767 114.56924103 171.97571800 + C 5 4 3 1.343612393024 127.09010054 2.26716463 + C 4 3 2 1.517451080993 111.14001230 45.60999948 + C 7 4 3 1.347122351109 123.43762234 345.70224586 + C 8 7 4 1.505166768595 123.53197192 358.20681976 + C 1 2 3 1.343776052790 125.65433165 239.30585023 + H 1 2 3 1.107547496137 115.28695385 59.40866931 + H 2 1 3 1.113437961909 108.34338644 118.67362403 + H 3 2 1 1.109290941326 110.08233385 51.77221583 + H 3 2 1 1.113010331218 108.75147998 295.11162362 + H 4 3 2 1.120732910835 107.86805759 289.10883472 + H 5 4 3 1.106366939568 114.39494121 181.91007922 + H 6 5 4 1.101300362925 122.38255938 359.69879222 + H 6 5 4 1.100996080421 120.94828574 179.46712520 + H 7 4 3 1.103727198374 116.97916296 165.19284933 + H 8 7 4 1.103533328302 119.19813858 178.55535875 + H 9 8 7 1.111627528518 110.23229875 223.44090578 + H 9 8 7 1.116339124817 109.54525359 108.61600784 + H 10 1 2 1.101262210231 121.70775579 180.00183901 + H 10 1 2 1.103368465329 121.30008343 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842247111208 0.00000000 0.00000000 + C 2 1 0 2.914101216385 111.56065254 0.00000000 + C 3 2 1 2.899202678722 111.80288535 174.62605968 + C 4 3 2 2.859374120870 114.56924103 171.97571800 + C 5 4 3 2.539059452958 127.09010054 2.26716463 + C 4 3 2 2.867566964699 111.14001230 45.60999948 + C 7 4 3 2.545692312480 123.43762234 345.70224586 + C 8 7 4 2.844352978524 123.53197192 358.20681976 + C 1 2 3 2.539368725095 125.65433165 239.30585023 + H 1 2 3 2.092961448010 115.28695385 59.40866931 + H 2 1 3 2.104092815120 108.34338644 118.67362403 + H 3 2 1 2.096256081946 110.08233385 51.77221583 + H 3 2 1 2.103284710227 108.75147998 295.11162362 + H 4 3 2 2.117878270750 107.86805759 289.10883472 + H 5 4 3 2.090730519408 114.39494121 181.91007922 + H 6 5 4 2.081156077117 122.38255938 359.69879222 + H 6 5 4 2.080581066516 120.94828574 179.46712520 + H 7 4 3 2.085742131487 116.97916296 165.19284933 + H 8 7 4 2.085375770144 119.19813858 178.55535875 + H 9 8 7 2.100671591826 110.23229875 223.44090578 + H 9 8 7 2.109575218485 109.54525359 108.61600784 + H 10 1 2 2.081083978973 121.70775579 180.00183901 + H 10 1 2 2.085064224277 121.30008343 0.00000000 + +--------------------- +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 +--------------------------------- +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 + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 210 +Number of shells ... 102 +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 ... 644 + # of shells in Aux-J ... 220 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4764 +Total number of primitive shell pairs ... 18317 +Primitive shell pairs kept ... 11952 + la=0 lb=0: 1579 shell pairs + la=1 lb=0: 1792 shell pairs + la=1 lb=1: 534 shell pairs + la=2 lb=0: 516 shell pairs + la=2 lb=1: 296 shell pairs + la=2 lb=2: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 210 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.71 + MB left = 4086.29 + MB needed = 0.68 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.895089894225 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.979e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 104640 +Total number of batches ... 1647 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4360 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 27.7 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 .... 644 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 210 + Nuclear Repulsion ENuc .... 499.8950898942 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 12.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -388.6158431027834013 0.00e+00 4.43e-05 2.56e-04 2.34e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -388.6158440534479723 -9.51e-07 2.00e-05 9.75e-05 2.20e-05 0.2 + 3 -388.6158441279185354 -7.45e-08 1.14e-05 1.25e-04 2.56e-05 0.1 + 4 -388.6158441008690261 2.70e-08 8.52e-06 8.65e-05 4.62e-05 0.1 + 5 -388.6158441423243630 -4.15e-08 3.41e-06 2.75e-05 3.71e-06 0.1 + 6 -388.6158441429704453 -6.46e-10 2.24e-06 1.71e-05 6.49e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.61584414438880 Eh -10574.77473 eV + +Components: +Nuclear Repulsion : 499.89508989422541 Eh 13602.83695 eV +Electronic Energy : -888.51093403861421 Eh -24177.61168 eV +One Electron Energy: -1513.92913203963190 Eh -41196.10605 eV +Two Electron Energy: 625.41819800101769 Eh 17018.49437 eV + +Virial components: +Potential Energy : -772.48681250633911 Eh -21020.43483 eV +Kinetic Energy : 383.87096836195030 Eh 10445.66010 eV +Virial Ratio : 2.01236060075782 + +DFT components: +N(Alpha) : 37.000003117618 electrons +N(Beta) : 37.000003117618 electrons +N(Total) : 74.000006235236 electrons +E(X) : -56.311682851112 Eh +E(C) : -2.427513456111 Eh +E(XC) : -58.739196307223 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.4608e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7070e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.2402e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5809e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.4908e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1577e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.910960 -269.6909 + 1 2.0000 -9.906570 -269.5715 + 2 2.0000 -9.902033 -269.4480 + 3 2.0000 -9.901694 -269.4388 + 4 2.0000 -9.900681 -269.4112 + 5 2.0000 -9.897373 -269.3212 + 6 2.0000 -9.895522 -269.2708 + 7 2.0000 -9.895093 -269.2592 + 8 2.0000 -9.892965 -269.2013 + 9 2.0000 -9.891037 -269.1488 + 10 2.0000 -0.765176 -20.8215 + 11 2.0000 -0.714232 -19.4352 + 12 2.0000 -0.687025 -18.6949 + 13 2.0000 -0.646554 -17.5936 + 14 2.0000 -0.640041 -17.4164 + 15 2.0000 -0.563989 -15.3469 + 16 2.0000 -0.547021 -14.8852 + 17 2.0000 -0.496109 -13.4998 + 18 2.0000 -0.481008 -13.0889 + 19 2.0000 -0.458752 -12.4833 + 20 2.0000 -0.436363 -11.8740 + 21 2.0000 -0.417496 -11.3606 + 22 2.0000 -0.393355 -10.7037 + 23 2.0000 -0.392359 -10.6766 + 24 2.0000 -0.377534 -10.2732 + 25 2.0000 -0.359173 -9.7736 + 26 2.0000 -0.357889 -9.7387 + 27 2.0000 -0.348546 -9.4844 + 28 2.0000 -0.332838 -9.0570 + 29 2.0000 -0.312961 -8.5161 + 30 2.0000 -0.308272 -8.3885 + 31 2.0000 -0.290006 -7.8915 + 32 2.0000 -0.283933 -7.7262 + 33 2.0000 -0.269688 -7.3386 + 34 2.0000 -0.228611 -6.2208 + 35 2.0000 -0.225342 -6.1319 + 36 2.0000 -0.212891 -5.7930 + 37 0.0000 -0.029444 -0.8012 + 38 0.0000 -0.022637 -0.6160 + 39 0.0000 -0.006981 -0.1900 + 40 0.0000 0.038894 1.0584 + 41 0.0000 0.047190 1.2841 + 42 0.0000 0.060259 1.6397 + 43 0.0000 0.068584 1.8663 + 44 0.0000 0.074338 2.0228 + 45 0.0000 0.086298 2.3483 + 46 0.0000 0.089452 2.4341 + 47 0.0000 0.105515 2.8712 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.014885 + 1 C : -0.095272 + 2 C : 0.016463 + 3 C : 0.039671 + 4 C : -0.059812 + 5 C : -0.051302 + 6 C : -0.061551 + 7 C : -0.068882 + 8 C : 0.091562 + 9 C : -0.050217 + 10 H : 0.005380 + 11 H : 0.004346 + 12 H : 0.022336 + 13 H : 0.020482 + 14 H : 0.036380 + 15 H : 0.008737 + 16 H : 0.027995 + 17 H : 0.028114 + 18 H : -0.002023 + 19 H : 0.001287 + 20 H : 0.024015 + 21 H : 0.022766 + 22 H : 0.030008 + 23 H : 0.024403 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.154312 s : 3.154312 + pz : 0.929894 p : 2.828489 + px : 0.941071 + py : 0.957524 + dz2 : 0.008610 d : 0.032085 + dxz : 0.007280 + dyz : 0.004838 + dx2y2 : 0.005518 + dxy : 0.005838 + + 1 C s : 3.103209 s : 3.103209 + pz : 1.013581 p : 2.951551 + px : 0.955081 + py : 0.982888 + dz2 : 0.009249 d : 0.040512 + dxz : 0.005005 + dyz : 0.007228 + dx2y2 : 0.008894 + dxy : 0.010136 + + 2 C s : 3.024147 s : 3.024147 + pz : 0.990302 p : 2.927765 + px : 0.941962 + py : 0.995501 + dz2 : 0.007545 d : 0.031624 + dxz : 0.004362 + dyz : 0.005236 + dx2y2 : 0.007565 + dxy : 0.006917 + + 3 C s : 2.961196 s : 2.961196 + pz : 1.024658 p : 2.957980 + px : 0.965562 + py : 0.967761 + dz2 : 0.010479 d : 0.041153 + dxz : 0.005601 + dyz : 0.005675 + dx2y2 : 0.009947 + dxy : 0.009451 + + 4 C s : 3.173890 s : 3.173890 + pz : 0.975433 p : 2.853912 + px : 0.932993 + py : 0.945486 + dz2 : 0.005023 d : 0.032010 + dxz : 0.004160 + dyz : 0.005083 + dx2y2 : 0.007632 + dxy : 0.010113 + + 5 C s : 3.126266 s : 3.126266 + pz : 1.016224 p : 2.902285 + px : 0.898128 + py : 0.987933 + dz2 : 0.002989 d : 0.022752 + dxz : 0.002322 + dyz : 0.003811 + dx2y2 : 0.005372 + dxy : 0.008258 + + 6 C s : 3.173285 s : 3.173285 + pz : 1.010288 p : 2.857227 + px : 0.906846 + py : 0.940093 + dz2 : 0.003901 d : 0.031039 + dxz : 0.003772 + dyz : 0.004769 + dx2y2 : 0.009036 + dxy : 0.009561 + + 7 C s : 3.169784 s : 3.169784 + pz : 0.995530 p : 2.867406 + px : 0.989729 + py : 0.882147 + dz2 : 0.002838 d : 0.031692 + dxz : 0.006876 + dyz : 0.002778 + dx2y2 : 0.010828 + dxy : 0.008373 + + 8 C s : 2.942473 s : 2.942473 + pz : 0.994861 p : 2.933362 + px : 0.989166 + py : 0.949335 + dz2 : 0.007618 d : 0.032603 + dxz : 0.005552 + dyz : 0.004983 + dx2y2 : 0.005706 + dxy : 0.008744 + + 9 C s : 3.127820 s : 3.127820 + pz : 0.944094 p : 2.899544 + px : 0.961951 + py : 0.993499 + dz2 : 0.007812 d : 0.022853 + dxz : 0.005191 + dyz : 0.003459 + dx2y2 : 0.002696 + dxy : 0.003694 + + 10 H s : 0.972356 s : 0.972356 + pz : 0.012362 p : 0.022264 + px : 0.004240 + py : 0.005662 + + 11 H s : 0.975002 s : 0.975002 + pz : 0.012349 p : 0.020652 + px : 0.003832 + py : 0.004471 + + 12 H s : 0.956056 s : 0.956056 + pz : 0.006872 p : 0.021608 + px : 0.003911 + py : 0.010825 + + 13 H s : 0.957792 s : 0.957792 + pz : 0.012711 p : 0.021726 + px : 0.004003 + py : 0.005012 + + 14 H s : 0.941896 s : 0.941896 + pz : 0.012815 p : 0.021724 + px : 0.004293 + py : 0.004615 + + 15 H s : 0.969234 s : 0.969234 + pz : 0.004862 p : 0.022030 + px : 0.011170 + py : 0.005999 + + 16 H s : 0.948622 s : 0.948622 + pz : 0.005433 p : 0.023383 + px : 0.011082 + py : 0.006868 + + 17 H s : 0.948758 s : 0.948758 + pz : 0.005559 p : 0.023128 + px : 0.011499 + py : 0.006070 + + 18 H s : 0.979824 s : 0.979824 + pz : 0.004866 p : 0.022200 + px : 0.011755 + py : 0.005578 + + 19 H s : 0.976504 s : 0.976504 + pz : 0.005902 p : 0.022209 + px : 0.003653 + py : 0.012653 + + 20 H s : 0.954032 s : 0.954032 + pz : 0.006058 p : 0.021953 + px : 0.008044 + py : 0.007850 + + 21 H s : 0.955026 s : 0.955026 + pz : 0.011944 p : 0.022208 + px : 0.005515 + py : 0.004749 + + 22 H s : 0.946975 s : 0.946975 + pz : 0.004727 p : 0.023017 + px : 0.011182 + py : 0.007108 + + 23 H s : 0.952564 s : 0.952564 + pz : 0.012672 p : 0.023032 + px : 0.004555 + py : 0.005805 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.022829 + 1 C : -0.039475 + 2 C : -0.026068 + 3 C : -0.047055 + 4 C : -0.022165 + 5 C : -0.076382 + 6 C : -0.039132 + 7 C : -0.046004 + 8 C : -0.037779 + 9 C : -0.072803 + 10 H : 0.027109 + 11 H : 0.031463 + 12 H : 0.030208 + 13 H : 0.027922 + 14 H : 0.049002 + 15 H : 0.028073 + 16 H : 0.025049 + 17 H : 0.029361 + 18 H : 0.026655 + 19 H : 0.029014 + 20 H : 0.036838 + 21 H : 0.035830 + 22 H : 0.028065 + 23 H : 0.025102 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.888912 s : 2.888912 + pz : 1.058564 p : 3.048485 + px : 1.029088 + py : 0.960833 + dz2 : 0.024259 d : 0.085432 + dxz : 0.021442 + dyz : 0.011433 + dx2y2 : 0.013591 + dxy : 0.014707 + + 1 C s : 2.844871 s : 2.844871 + pz : 1.049574 p : 3.092826 + px : 1.019340 + py : 1.023912 + dz2 : 0.024917 d : 0.101778 + dxz : 0.009811 + dyz : 0.018683 + dx2y2 : 0.021250 + dxy : 0.027117 + + 2 C s : 2.849211 s : 2.849211 + pz : 1.060903 p : 3.093853 + px : 0.998114 + py : 1.034836 + dz2 : 0.021123 d : 0.083004 + dxz : 0.008925 + dyz : 0.013554 + dx2y2 : 0.019249 + dxy : 0.020153 + + 3 C s : 2.840576 s : 2.840576 + pz : 1.044353 p : 3.102712 + px : 1.027536 + py : 1.030823 + dz2 : 0.027744 d : 0.103767 + dxz : 0.012269 + dyz : 0.013043 + dx2y2 : 0.026322 + dxy : 0.024389 + + 4 C s : 2.887635 s : 2.887635 + pz : 0.979511 p : 3.049486 + px : 1.019190 + py : 1.050785 + dz2 : 0.010705 d : 0.085045 + dxz : 0.010462 + dyz : 0.012983 + dx2y2 : 0.021935 + dxy : 0.028960 + + 5 C s : 2.894330 s : 2.894330 + pz : 1.019617 p : 3.117669 + px : 1.040077 + py : 1.057975 + dz2 : 0.006647 d : 0.064383 + dxz : 0.006722 + dyz : 0.010718 + dx2y2 : 0.016489 + dxy : 0.023807 + + 6 C s : 2.882358 s : 2.882358 + pz : 0.999310 p : 3.073167 + px : 1.059668 + py : 1.014189 + dz2 : 0.008646 d : 0.083607 + dxz : 0.009089 + dyz : 0.010663 + dx2y2 : 0.027908 + dxy : 0.027301 + + 7 C s : 2.879702 s : 2.879702 + pz : 0.994322 p : 3.081804 + px : 1.054073 + py : 1.033409 + dz2 : 0.006668 d : 0.084498 + dxz : 0.015020 + dyz : 0.006994 + dx2y2 : 0.031037 + dxy : 0.024781 + + 8 C s : 2.846395 s : 2.846395 + pz : 1.048565 p : 3.105748 + px : 1.032934 + py : 1.024250 + dz2 : 0.019164 d : 0.085635 + dxz : 0.013336 + dyz : 0.014483 + dx2y2 : 0.015742 + dxy : 0.022911 + + 9 C s : 2.898252 s : 2.898252 + pz : 1.054445 p : 3.110014 + px : 1.045104 + py : 1.010466 + dz2 : 0.022109 d : 0.064536 + dxz : 0.016674 + dyz : 0.008585 + dx2y2 : 0.007380 + dxy : 0.009788 + + 10 H s : 0.907338 s : 0.907338 + pz : 0.036744 p : 0.065553 + px : 0.012436 + py : 0.016373 + + 11 H s : 0.904048 s : 0.904048 + pz : 0.038131 p : 0.064488 + px : 0.012005 + py : 0.014352 + + 12 H s : 0.904132 s : 0.904132 + pz : 0.018813 p : 0.065660 + px : 0.012811 + py : 0.034036 + + 13 H s : 0.906433 s : 0.906433 + pz : 0.039354 p : 0.065645 + px : 0.012636 + py : 0.013654 + + 14 H s : 0.885662 s : 0.885662 + pz : 0.039294 p : 0.065336 + px : 0.012604 + py : 0.013438 + + 15 H s : 0.906148 s : 0.906148 + pz : 0.013996 p : 0.065779 + px : 0.034773 + py : 0.017009 + + 16 H s : 0.906594 s : 0.906594 + pz : 0.015627 p : 0.068357 + px : 0.033632 + py : 0.019098 + + 17 H s : 0.903695 s : 0.903695 + pz : 0.015937 p : 0.066944 + px : 0.034666 + py : 0.016342 + + 18 H s : 0.905982 s : 0.905982 + pz : 0.014525 p : 0.067363 + px : 0.034305 + py : 0.018533 + + 19 H s : 0.904183 s : 0.904183 + pz : 0.017382 p : 0.066803 + px : 0.011766 + py : 0.037655 + + 20 H s : 0.898361 s : 0.898361 + pz : 0.015989 p : 0.064802 + px : 0.023964 + py : 0.024848 + + 21 H s : 0.899610 s : 0.899610 + pz : 0.036397 p : 0.064560 + px : 0.015111 + py : 0.013052 + + 22 H s : 0.905094 s : 0.905094 + pz : 0.012621 p : 0.066841 + px : 0.033058 + py : 0.021162 + + 23 H s : 0.908293 s : 0.908293 + pz : 0.037684 p : 0.066605 + px : 0.011881 + py : 0.017040 + + + + ***************************** + * 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 6.0149 6.0000 -0.0149 4.0394 4.0394 -0.0000 + 1 C 6.0953 6.0000 -0.0953 4.0720 4.0720 -0.0000 + 2 C 5.9835 6.0000 0.0165 4.0154 4.0154 -0.0000 + 3 C 5.9603 6.0000 0.0397 3.9424 3.9424 -0.0000 + 4 C 6.0598 6.0000 -0.0598 4.0562 4.0562 0.0000 + 5 C 6.0513 6.0000 -0.0513 3.9614 3.9614 0.0000 + 6 C 6.0616 6.0000 -0.0616 3.9657 3.9657 0.0000 + 7 C 6.0689 6.0000 -0.0689 4.0199 4.0199 0.0000 + 8 C 5.9084 6.0000 0.0916 3.8969 3.8969 0.0000 + 9 C 6.0502 6.0000 -0.0502 3.9386 3.9386 0.0000 + 10 H 0.9946 1.0000 0.0054 0.9873 0.9873 0.0000 + 11 H 0.9957 1.0000 0.0043 0.9843 0.9843 -0.0000 + 12 H 0.9777 1.0000 0.0223 0.9812 0.9812 -0.0000 + 13 H 0.9795 1.0000 0.0205 0.9915 0.9915 0.0000 + 14 H 0.9636 1.0000 0.0364 0.9734 0.9734 -0.0000 + 15 H 0.9913 1.0000 0.0087 0.9814 0.9814 -0.0000 + 16 H 0.9720 1.0000 0.0280 0.9888 0.9888 0.0000 + 17 H 0.9719 1.0000 0.0281 0.9729 0.9729 0.0000 + 18 H 1.0020 1.0000 -0.0020 0.9868 0.9868 0.0000 + 19 H 0.9987 1.0000 0.0013 0.9804 0.9804 0.0000 + 20 H 0.9760 1.0000 0.0240 0.9810 0.9810 -0.0000 + 21 H 0.9772 1.0000 0.0228 0.9909 0.9909 -0.0000 + 22 H 0.9700 1.0000 0.0300 0.9741 0.9741 0.0000 + 23 H 0.9756 1.0000 0.0244 0.9842 0.9842 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0273 B( 0-C , 9-C ) : 2.0078 B( 0-C , 10-H ) : 0.9412 +B( 1-C , 2-C ) : 1.0306 B( 1-C , 8-C ) : 1.0320 B( 1-C , 11-H ) : 0.9113 +B( 2-C , 3-C ) : 1.0858 B( 2-C , 12-H ) : 0.9196 B( 2-C , 13-H ) : 0.9164 +B( 3-C , 4-C ) : 0.9991 B( 3-C , 6-C ) : 0.9710 B( 3-C , 14-H ) : 0.8553 +B( 4-C , 5-C ) : 2.0220 B( 4-C , 15-H ) : 0.9475 B( 5-C , 16-H ) : 0.9305 +B( 5-C , 17-H ) : 0.9389 B( 6-C , 7-C ) : 1.9283 B( 6-C , 18-H ) : 0.9530 +B( 7-C , 8-C ) : 1.0313 B( 7-C , 19-H ) : 0.9538 B( 8-C , 20-H ) : 0.9185 +B( 8-C , 21-H ) : 0.9037 B( 9-C , 22-H ) : 0.9391 B( 9-C , 23-H ) : 0.9456 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.499 sec +Sum of individual times .... 1.355 sec ( 90.4%) + +SCF preparation .... 0.408 sec ( 27.2%) +Fock matrix formation .... 0.853 sec ( 56.9%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.322 sec ( 37.7% of F) + XC integration .... 0.626 sec ( 73.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.146 sec ( 23.2% of XC) + Density eval. .... 0.086 sec ( 13.7% of XC) + XC-Functional eval. .... 0.023 sec ( 3.6% of XC) + XC-Potential eval. .... 0.093 sec ( 14.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.008 sec ( 0.5%) +Total Energy calculation .... 0.004 sec ( 0.3%) +Population analysis .... 0.024 sec ( 1.6%) +Orbital Transformation .... 0.006 sec ( 0.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.010 sec ( 0.7%) +SOSCF solution .... 0.041 sec ( 2.7%) +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.024173862 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.640018006415 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 24 +Number of basis functions ... 210 +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 ... -0.116959 -0.126144 -0.004538 + +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 : -388.6158441443888023 Eh +Basis : AO + X Y Z +Electronic contribution: -1.494433730 -1.731783867 -0.101648026 +Nuclear contribution : 1.521243593 1.640710088 0.059028018 + ----------------------------------------- +Total Dipole Moment : 0.026809863 -0.091073778 -0.042620008 + ----------------------------------------- +Magnitude (a.u.) : 0.104065686 +Magnitude (Debye) : 0.264513952 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.069963 0.028908 0.022117 +Rotational constants in MHz : 2097.425015 866.646426 663.061469 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.042194 0.081872 0.048438 +x,y,z [Debye]: -0.107249 0.208102 0.123121 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 10.9 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.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 ... 49.560 sec (= 0.826 min) +Startup calculation ... 10.194 sec (= 0.170 min) 20.6 % +SCF iterations ... 25.951 sec (= 0.433 min) 52.4 % +Property calculations ... 0.623 sec (= 0.010 min) 1.3 % +SCF Gradient evaluation ... 12.744 sec (= 0.212 min) 25.7 % +Geometry relaxation ... 0.048 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 56 seconds 131 msec diff --git a/Butadien/p_{0,10}/orca_sscc.out b/Butadien/p_{0,10}/orca_sscc.out new file mode 100644 index 0000000..84c706a --- /dev/null +++ b/Butadien/p_{0,10}/orca_sscc.out @@ -0,0 +1,5349 @@ + + ***************** + * 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 13:32:49 2026 + * Host name: algochem-pc1 + * Process ID: 52488 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,10} + *********************************** + + + +*************************************** +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 2.414763 0.484424 -0.136508 + C 1.111498 -0.233779 -0.355275 + C -0.095024 0.669414 -0.028862 + C -1.426009 -0.010568 -0.375049 + C -2.655128 0.737251 0.093515 + C -2.690669 1.922687 0.724998 + C -1.451842 -1.445583 0.117621 + C -0.352061 -2.113222 0.516967 + C 1.033977 -1.527254 0.484296 + C 3.355494 0.702337 -1.070999 + H 2.585174 0.851952 0.894290 + H 1.045012 -0.519813 -1.429290 + H -0.005675 1.634260 -0.568878 + H -0.080217 0.907155 1.058360 + H -1.509636 -0.054171 -1.491807 + H -3.612003 0.228089 -0.128280 + H -1.777546 2.484913 0.975938 + H -3.648731 2.381545 1.014412 + H -2.434919 -1.946317 0.149829 + H -0.454827 -3.148334 0.885435 + H 1.757587 -2.273365 0.090059 + H 1.376698 -1.320482 1.526410 + H 4.289302 1.237766 -0.838413 + H 3.224783 0.351095 -2.108769 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 4.563241 0.915429 -0.257963 + 1 C 6.0000 0 12.011 2.100427 -0.441778 -0.671372 + 2 C 6.0000 0 12.011 -0.179569 1.265009 -0.054541 + 3 C 6.0000 0 12.011 -2.694766 -0.019971 -0.708740 + 4 C 6.0000 0 12.011 -5.017465 1.393202 0.176718 + 5 C 6.0000 0 12.011 -5.084628 3.633352 1.370048 + 6 C 6.0000 0 12.011 -2.743584 -2.731756 0.222271 + 7 C 6.0000 0 12.011 -0.665299 -3.993411 0.976926 + 8 C 6.0000 0 12.011 1.953933 -2.886092 0.915187 + 9 C 6.0000 0 12.011 6.340965 1.327225 -2.023895 + 10 H 1.0000 0 1.008 4.885271 1.609956 1.689963 + 11 H 1.0000 0 1.008 1.974786 -0.982304 -2.700967 + 12 H 1.0000 0 1.008 -0.010724 3.088304 -1.075024 + 13 H 1.0000 0 1.008 -0.151588 1.714275 2.000011 + 14 H 1.0000 0 1.008 -2.852799 -0.102368 -2.819107 + 15 H 1.0000 0 1.008 -6.825696 0.431026 -0.242414 + 16 H 1.0000 0 1.008 -3.359075 4.695805 1.844256 + 17 H 1.0000 0 1.008 -6.895102 4.500468 1.916961 + 18 H 1.0000 0 1.008 -4.601330 -3.678006 0.283136 + 19 H 1.0000 0 1.008 -0.859498 -5.949489 1.673230 + 20 H 1.0000 0 1.008 3.321358 -4.296037 0.170187 + 21 H 1.0000 0 1.008 2.601582 -2.495349 2.884497 + 22 H 1.0000 0 1.008 8.105606 2.339039 -1.584371 + 23 H 1.0000 0 1.008 6.093957 0.663473 -3.984996 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504052595398 0.00000000 0.00000000 + C 2 1 0 1.542075996280 111.56065568 0.00000000 + C 3 2 1 1.534191001642 111.80290081 174.62608592 + C 4 3 2 1.513115658176 114.56924785 171.97575749 + C 5 4 3 1.343611719235 127.09010544 2.26715457 + C 4 3 2 1.517451522459 111.14003427 45.60999715 + C 7 4 3 1.347121861599 123.43756787 345.70229600 + C 8 7 4 1.505166844144 123.53202448 358.20677057 + C 1 2 3 1.343776141703 125.65431046 239.30586328 + H 1 2 3 1.107547405987 115.28699640 59.40860249 + H 2 1 3 1.113437945095 108.34342442 118.67365953 + H 3 2 1 1.109291813624 110.08230620 51.77223080 + H 3 2 1 1.113010201038 108.75151550 295.11170164 + H 4 3 2 1.120733298917 107.86806133 289.10885372 + H 5 4 3 1.106367357569 114.39491668 181.91010978 + H 6 5 4 1.101300400347 122.38258819 359.69876786 + H 6 5 4 1.100996786282 120.94828564 179.46716064 + H 7 4 3 1.103726543103 116.97918708 165.19286220 + H 8 7 4 1.103533583687 119.19814212 178.55534284 + H 9 8 7 1.111627576390 110.23233690 223.44092013 + H 9 8 7 1.116339523989 109.54526459 108.61601998 + H 10 1 2 1.101261931741 121.70776300 180.00186793 + H 10 1 2 1.103368878021 121.30007411 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842247496315 0.00000000 0.00000000 + C 2 1 0 2.914101310662 111.56065568 0.00000000 + C 3 2 1 2.899200830229 111.80290081 174.62608592 + C 4 3 2 2.859374202901 114.56924785 171.97575749 + C 5 4 3 2.539058179682 127.09010544 2.26715457 + C 4 3 2 2.867567798950 111.14003427 45.60999715 + C 7 4 3 2.545691387440 123.43756787 345.70229600 + C 8 7 4 2.844353121290 123.53202448 358.20677057 + C 1 2 3 2.539368893117 125.65431046 239.30586328 + H 1 2 3 2.092961277651 115.28699640 59.40860249 + H 2 1 3 2.104092783345 108.34342442 118.67365953 + H 3 2 1 2.096257730350 110.08230620 51.77223080 + H 3 2 1 2.103284464222 108.75151550 295.11170164 + H 4 3 2 2.117879004120 107.86806133 289.10885372 + H 5 4 3 2.090731309315 114.39491668 181.91010978 + H 6 5 4 2.081156147834 122.38258819 359.69876786 + H 6 5 4 2.080582400401 120.94828564 179.46716064 + H 7 4 3 2.085740893203 116.97918708 165.19286220 + H 8 7 4 2.085376252752 119.19814212 178.55534284 + H 9 8 7 2.100671682291 110.23233690 223.44092013 + H 9 8 7 2.109575972812 109.54526459 108.61601998 + H 10 1 2 2.081083452703 121.70776300 180.00186793 + H 10 1 2 2.085065004151 121.30007411 0.00000000 + +--------------------- +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 +--------------------------------- +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 +--------------------------------- +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 +---------------------------------- +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 +--------------------------------- +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 + + + ************************************************************ + * 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 ... 24 +Number of basis functions ... 1452 +Number of shells ... 460 +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 ... 7362 + # of shells in Aux-J ... 1706 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7362 + # of shells in Aux-JK ... 1706 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7362 + # of shells in Aux-C ... 1706 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460 + => 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 ... 106030 +Shell pairs after pre-screening ... 70105 +Total number of primitive shell pairs ... 199111 +Primitive shell pairs kept ... 103029 + la=0 lb=0: 10570 shell pairs + la=1 lb=0: 16900 shell pairs + la=1 lb=1: 6890 shell pairs + la=2 lb=0: 10272 shell pairs + la=2 lb=1: 8292 shell pairs + la=2 lb=2: 2507 shell pairs + la=3 lb=0: 4800 shell pairs + la=3 lb=1: 3882 shell pairs + la=3 lb=2: 2294 shell pairs + la=3 lb=3: 573 shell pairs + la=4 lb=0: 1211 shell pairs + la=4 lb=1: 983 shell pairs + la=4 lb=2: 602 shell pairs + la=4 lb=3: 286 shell pairs + la=4 lb=4: 43 shell pairs + +Checking whether 4 symmetric matrices of dimension 1452 fit in memory +:Max Core in MB = 4096.00 + MB in use = 92.00 + MB left = 4004.00 + MB needed = 32.19 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.9 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.8 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.8 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.895111310337 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.731e-06 +Time for diagonalization ... 0.154 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.108 sec +Total time needed ... 0.272 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 ... 109551 +Total number of batches ... 1727 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4565 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 7.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 194.6 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 .... 7362 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 74 + Basis Dimension Dim .... 1452 + Nuclear Repulsion ENuc .... 499.8951113103 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 ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.4 sec) + promolecular density results + # of electrons = 73.992218640 + EX = -55.178562780 + EC = -2.412562302 + EX+EC = -57.591125082 +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 ( 1.4 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 2.2 sec +Maximum memory used throughout the entire GUESS-calculation: 164.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.8056749376593757 0.00e+00 7.06e-04 3.01e-02 1.69e-01 0.700 6.9 + 2 -388.9317501322328212 -1.26e-01 5.27e-04 1.80e-02 8.00e-02 0.700 6.8 + ***Turning on AO-DIIS*** + 3 -388.9770290273839350 -4.53e-02 2.30e-04 5.94e-03 2.42e-02 0.700 6.7 + 4 -389.0031032603569088 -2.61e-02 4.42e-04 1.58e-02 9.71e-03 0.000 6.1 + 5 -389.0618197935273770 -5.87e-02 1.00e-04 3.12e-03 6.92e-03 0.000 5.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.0624705046533904 -6.51e-04 3.88e-05 8.03e-04 1.66e-03 5.7 + *** Restarting incremental Fock matrix formation *** + 7 -389.0625214668982039 -5.10e-05 5.15e-05 1.10e-03 2.67e-04 5.9 + 8 -389.0625170512727777 4.42e-06 1.74e-05 4.49e-04 6.14e-04 5.1 + 9 -389.0625270496521466 -1.00e-05 1.95e-05 3.83e-04 2.45e-04 4.9 + 10 -389.0625263759229142 6.74e-07 4.92e-06 2.10e-04 1.26e-04 4.8 + 11 -389.0625290038687467 -2.63e-06 5.38e-06 1.01e-04 9.66e-05 4.8 + 12 -389.0625290282782203 -2.44e-08 2.12e-06 7.53e-05 1.77e-04 5.3 + 13 -389.0625291072312280 -7.90e-08 2.48e-06 8.94e-05 1.17e-05 4.3 + 14 -389.0625289395545110 1.68e-07 1.13e-06 3.43e-05 1.31e-05 4.2 + 15 -389.0625291611808620 -2.22e-07 1.39e-06 5.54e-05 7.10e-06 4.3 + 16 -389.0625289562413514 2.05e-07 9.68e-07 5.05e-05 1.10e-05 4.3 + 17 -389.0625288894230493 6.68e-08 1.70e-06 8.23e-05 8.22e-07 3.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.06252915645911 Eh -10586.92965 eV + +Components: +Nuclear Repulsion : 499.89511131033674 Eh 13602.83753 eV +Electronic Energy : -888.95764046679585 Eh -24189.76718 eV +One Electron Energy: -1514.57733144555323 Eh -41213.74445 eV +Two Electron Energy: 625.61969097875738 Eh 17023.97727 eV + +Virial components: +Potential Energy : -775.86281136697039 Eh -21112.30043 eV +Kinetic Energy : 386.80028221051128 Eh 10525.37078 eV +Virial Ratio : 2.00584861761998 + +DFT components: +N(Alpha) : 37.000000663672 electrons +N(Beta) : 37.000000663672 electrons +N(Total) : 74.000001327344 electrons +E(X) : -56.437631571438 Eh +E(C) : -2.406958317204 Eh +E(XC) : -58.844589888642 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.6818e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.2268e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7024e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6557e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.2171e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.4176e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.904782 -269.5228 + 1 2.0000 -9.900030 -269.3935 + 2 2.0000 -9.895202 -269.2621 + 3 2.0000 -9.893483 -269.2153 + 4 2.0000 -9.893120 -269.2055 + 5 2.0000 -9.888947 -269.0919 + 6 2.0000 -9.888235 -269.0725 + 7 2.0000 -9.887624 -269.0559 + 8 2.0000 -9.883116 -268.9333 + 9 2.0000 -9.881330 -268.8847 + 10 2.0000 -0.774439 -21.0736 + 11 2.0000 -0.724444 -19.7131 + 12 2.0000 -0.697578 -18.9821 + 13 2.0000 -0.656964 -17.8769 + 14 2.0000 -0.650243 -17.6940 + 15 2.0000 -0.572669 -15.5831 + 16 2.0000 -0.555588 -15.1183 + 17 2.0000 -0.503648 -13.7050 + 18 2.0000 -0.488989 -13.3061 + 19 2.0000 -0.465355 -12.6630 + 20 2.0000 -0.440897 -11.9974 + 21 2.0000 -0.421901 -11.4805 + 22 2.0000 -0.398211 -10.8359 + 23 2.0000 -0.396785 -10.7971 + 24 2.0000 -0.381393 -10.3782 + 25 2.0000 -0.362916 -9.8754 + 26 2.0000 -0.361508 -9.8371 + 27 2.0000 -0.352129 -9.5819 + 28 2.0000 -0.336580 -9.1588 + 29 2.0000 -0.316537 -8.6134 + 30 2.0000 -0.311973 -8.4892 + 31 2.0000 -0.293493 -7.9863 + 32 2.0000 -0.287849 -7.8328 + 33 2.0000 -0.272635 -7.4188 + 34 2.0000 -0.233780 -6.3615 + 35 2.0000 -0.230289 -6.2665 + 36 2.0000 -0.217403 -5.9158 + 37 0.0000 -0.039917 -1.0862 + 38 0.0000 -0.033966 -0.9243 + 39 0.0000 -0.018955 -0.5158 + 40 0.0000 -0.010150 -0.2762 + 41 0.0000 -0.002414 -0.0657 + 42 0.0000 0.003523 0.0959 + 43 0.0000 0.006944 0.1890 + 44 0.0000 0.018326 0.4987 + 45 0.0000 0.026459 0.7200 + 46 0.0000 0.029638 0.8065 + 47 0.0000 0.037727 1.0266 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.127661 + 1 C : 0.021089 + 2 C : -0.258502 + 3 C : 0.029953 + 4 C : -0.104856 + 5 C : -0.241005 + 6 C : -0.166904 + 7 C : -0.098440 + 8 C : -0.188002 + 9 C : -0.220383 + 10 H : 0.073508 + 11 H : 0.102921 + 12 H : 0.130436 + 13 H : 0.111614 + 14 H : 0.101218 + 15 H : 0.083130 + 16 H : 0.089108 + 17 H : 0.106168 + 18 H : 0.077820 + 19 H : 0.089891 + 20 H : 0.097526 + 21 H : 0.104192 + 22 H : 0.098877 + 23 H : 0.088300 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.199008 s : 3.199008 + pz : 0.965551 p : 2.813435 + px : 0.912156 + py : 0.935728 + dz2 : 0.029664 d : 0.106764 + dxz : 0.021805 + dyz : 0.015805 + dx2y2 : 0.020269 + dxy : 0.019221 + f0 : 0.001357 f : 0.007980 + f+1 : 0.001351 + f-1 : 0.000741 + f+2 : 0.000706 + f-2 : 0.001518 + f+3 : 0.001373 + f-3 : 0.000934 + g0 : 0.000051 g : 0.000474 + g+1 : 0.000087 + g-1 : 0.000049 + g+2 : 0.000064 + g-2 : 0.000067 + g+3 : 0.000043 + g-3 : 0.000052 + g+4 : 0.000036 + g-4 : 0.000026 + + 1 C s : 3.098755 s : 3.098755 + pz : 0.990345 p : 2.708415 + px : 0.837347 + py : 0.880723 + dz2 : 0.041756 d : 0.161955 + dxz : 0.019234 + dyz : 0.027750 + dx2y2 : 0.037342 + dxy : 0.035873 + f0 : 0.001148 f : 0.009318 + f+1 : 0.000724 + f-1 : 0.001460 + f+2 : 0.000705 + f-2 : 0.001647 + f+3 : 0.002399 + f-3 : 0.001235 + g0 : 0.000071 g : 0.000468 + g+1 : 0.000034 + g-1 : 0.000077 + g+2 : 0.000028 + g-2 : 0.000040 + g+3 : 0.000021 + g-3 : 0.000049 + g+4 : 0.000074 + g-4 : 0.000073 + + 2 C s : 3.280962 s : 3.280962 + pz : 1.061299 p : 2.846286 + px : 0.810838 + py : 0.974149 + dz2 : 0.028514 d : 0.123455 + dxz : 0.019299 + dyz : 0.021095 + dx2y2 : 0.034188 + dxy : 0.020359 + f0 : 0.001179 f : 0.007355 + f+1 : 0.000812 + f-1 : 0.000501 + f+2 : 0.000835 + f-2 : 0.001058 + f+3 : 0.001875 + f-3 : 0.001094 + g0 : 0.000083 g : 0.000444 + g+1 : 0.000036 + g-1 : 0.000071 + g+2 : 0.000014 + g-2 : 0.000034 + g+3 : 0.000012 + g-3 : 0.000053 + g+4 : 0.000073 + g-4 : 0.000067 + + 3 C s : 3.188879 s : 3.188879 + pz : 0.931045 p : 2.615500 + px : 0.836560 + py : 0.847895 + dz2 : 0.045438 d : 0.156222 + dxz : 0.021815 + dyz : 0.024286 + dx2y2 : 0.032082 + dxy : 0.032601 + f0 : 0.001190 f : 0.008976 + f+1 : 0.000969 + f-1 : 0.001000 + f+2 : 0.000933 + f-2 : 0.001177 + f+3 : 0.002613 + f-3 : 0.001094 + g0 : 0.000102 g : 0.000470 + g+1 : 0.000046 + g-1 : 0.000045 + g+2 : 0.000023 + g-2 : 0.000025 + g+3 : 0.000022 + g-3 : 0.000051 + g+4 : 0.000079 + g-4 : 0.000076 + + 4 C s : 3.191396 s : 3.191396 + pz : 0.934181 p : 2.805472 + px : 0.953601 + py : 0.917691 + dz2 : 0.017466 d : 0.099592 + dxz : 0.013809 + dyz : 0.015688 + dx2y2 : 0.022187 + dxy : 0.030441 + f0 : 0.000554 f : 0.007927 + f+1 : 0.000788 + f-1 : 0.001540 + f+2 : 0.000704 + f-2 : 0.001323 + f+3 : 0.001972 + f-3 : 0.001047 + g0 : 0.000029 g : 0.000469 + g+1 : 0.000020 + g-1 : 0.000030 + g+2 : 0.000064 + g-2 : 0.000027 + g+3 : 0.000036 + g-3 : 0.000088 + g+4 : 0.000078 + g-4 : 0.000097 + + 5 C s : 3.232993 s : 3.232993 + pz : 0.970456 p : 2.943342 + px : 1.013414 + py : 0.959471 + dz2 : 0.008744 d : 0.058789 + dxz : 0.006804 + dyz : 0.008935 + dx2y2 : 0.011385 + dxy : 0.022921 + f0 : 0.000482 f : 0.005440 + f+1 : 0.000345 + f-1 : 0.001363 + f+2 : 0.000524 + f-2 : 0.000869 + f+3 : 0.000911 + f-3 : 0.000945 + g0 : 0.000017 g : 0.000442 + g+1 : 0.000022 + g-1 : 0.000029 + g+2 : 0.000061 + g-2 : 0.000015 + g+3 : 0.000033 + g-3 : 0.000091 + g+4 : 0.000072 + g-4 : 0.000103 + + 6 C s : 3.209040 s : 3.209040 + pz : 0.965360 p : 2.855001 + px : 0.979539 + py : 0.910102 + dz2 : 0.014969 d : 0.094333 + dxz : 0.010697 + dyz : 0.015799 + dx2y2 : 0.025411 + dxy : 0.027457 + f0 : 0.000694 f : 0.008056 + f+1 : 0.000964 + f-1 : 0.001212 + f+2 : 0.000912 + f-2 : 0.000770 + f+3 : 0.002312 + f-3 : 0.001194 + g0 : 0.000038 g : 0.000473 + g+1 : 0.000015 + g-1 : 0.000016 + g+2 : 0.000035 + g-2 : 0.000049 + g+3 : 0.000024 + g-3 : 0.000080 + g+4 : 0.000098 + g-4 : 0.000118 + + 7 C s : 3.157967 s : 3.157967 + pz : 0.961792 p : 2.837812 + px : 0.886294 + py : 0.989727 + dz2 : 0.008169 d : 0.094294 + dxz : 0.021886 + dyz : 0.008652 + dx2y2 : 0.032737 + dxy : 0.022850 + f0 : 0.000982 f : 0.007888 + f+1 : 0.000980 + f-1 : 0.000607 + f+2 : 0.000891 + f-2 : 0.000954 + f+3 : 0.002295 + f-3 : 0.001180 + g0 : 0.000025 g : 0.000479 + g+1 : 0.000031 + g-1 : 0.000021 + g+2 : 0.000023 + g-2 : 0.000045 + g+3 : 0.000023 + g-3 : 0.000090 + g+4 : 0.000115 + g-4 : 0.000106 + + 8 C s : 3.260307 s : 3.260307 + pz : 0.978693 p : 2.804163 + px : 0.907273 + py : 0.918198 + dz2 : 0.028691 d : 0.116211 + dxz : 0.020222 + dyz : 0.014693 + dx2y2 : 0.015449 + dxy : 0.037155 + f0 : 0.000958 f : 0.006874 + f+1 : 0.000482 + f-1 : 0.001100 + f+2 : 0.000830 + f-2 : 0.001002 + f+3 : 0.001561 + f-3 : 0.000940 + g0 : 0.000046 g : 0.000446 + g+1 : 0.000060 + g-1 : 0.000061 + g+2 : 0.000038 + g-2 : 0.000033 + g+3 : 0.000035 + g-3 : 0.000050 + g+4 : 0.000069 + g-4 : 0.000054 + + 9 C s : 3.241976 s : 3.241976 + pz : 0.968104 p : 2.913814 + px : 0.962999 + py : 0.982711 + dz2 : 0.022558 d : 0.058755 + dxz : 0.007914 + dyz : 0.008359 + dx2y2 : 0.007876 + dxy : 0.012047 + f0 : 0.000977 f : 0.005397 + f+1 : 0.001008 + f-1 : 0.000655 + f+2 : 0.000509 + f-2 : 0.000999 + f+3 : 0.000421 + f-3 : 0.000828 + g0 : 0.000055 g : 0.000440 + g+1 : 0.000085 + g-1 : 0.000052 + g+2 : 0.000061 + g-2 : 0.000058 + g+3 : 0.000043 + g-3 : 0.000051 + g+4 : 0.000012 + g-4 : 0.000022 + + 10 H s : 0.877453 s : 0.877453 + pz : 0.016543 p : 0.045235 + px : 0.012706 + py : 0.015987 + dz2 : 0.000970 d : 0.003775 + dxz : 0.001270 + dyz : 0.001075 + dx2y2 : 0.000201 + dxy : 0.000260 + f0 : 0.000008 f : 0.000028 + f+1 : 0.000008 + f-1 : 0.000006 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 11 H s : 0.844185 s : 0.844185 + pz : 0.017112 p : 0.048458 + px : 0.017125 + py : 0.014221 + dz2 : 0.000679 d : 0.004401 + dxz : 0.001591 + dyz : 0.001518 + dx2y2 : 0.000217 + dxy : 0.000396 + f0 : 0.000006 f : 0.000036 + f+1 : 0.000012 + f-1 : 0.000011 + f+2 : 0.000002 + f-2 : 0.000005 + f+3 : 0.000001 + f-3 : 0.000000 + + 12 H s : 0.822837 s : 0.822837 + pz : 0.014159 p : 0.042607 + px : 0.016003 + py : 0.012445 + dz2 : 0.001112 d : 0.004084 + dxz : 0.000307 + dyz : 0.000758 + dx2y2 : 0.000473 + dxy : 0.001434 + f0 : 0.000002 f : 0.000035 + f+1 : 0.000000 + f-1 : 0.000014 + f+2 : 0.000002 + f-2 : 0.000005 + f+3 : 0.000009 + f-3 : 0.000003 + + 13 H s : 0.841840 s : 0.841840 + pz : 0.012087 p : 0.042399 + px : 0.016021 + py : 0.014292 + dz2 : 0.000677 d : 0.004111 + dxz : 0.001503 + dyz : 0.001471 + dx2y2 : 0.000152 + dxy : 0.000308 + f0 : 0.000008 f : 0.000036 + f+1 : 0.000012 + f-1 : 0.000011 + f+2 : 0.000001 + f-2 : 0.000003 + f+3 : 0.000001 + f-3 : 0.000000 + + 14 H s : 0.843369 s : 0.843369 + pz : 0.018530 p : 0.050963 + px : 0.015758 + py : 0.016675 + dz2 : 0.000526 d : 0.004411 + dxz : 0.001765 + dyz : 0.001812 + dx2y2 : 0.000139 + dxy : 0.000168 + f0 : 0.000005 f : 0.000039 + f+1 : 0.000015 + f-1 : 0.000016 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 15 H s : 0.869301 s : 0.869301 + pz : 0.016026 p : 0.043773 + px : 0.014082 + py : 0.013665 + dz2 : 0.000400 d : 0.003767 + dxz : 0.000940 + dyz : 0.000419 + dx2y2 : 0.001226 + dxy : 0.000782 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000002 + f+2 : 0.000003 + f-2 : 0.000005 + f+3 : 0.000011 + f-3 : 0.000002 + + 16 H s : 0.860301 s : 0.860301 + pz : 0.017074 p : 0.046658 + px : 0.017491 + py : 0.012093 + dz2 : 0.000416 d : 0.003904 + dxz : 0.000908 + dyz : 0.000470 + dx2y2 : 0.001284 + dxy : 0.000827 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000004 + f-1 : 0.000003 + f+2 : 0.000002 + f-2 : 0.000005 + f+3 : 0.000010 + f-3 : 0.000001 + + 17 H s : 0.846864 s : 0.846864 + pz : 0.017268 p : 0.043179 + px : 0.012801 + py : 0.013110 + dz2 : 0.000504 d : 0.003760 + dxz : 0.000920 + dyz : 0.000382 + dx2y2 : 0.001113 + dxy : 0.000842 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000006 + f-1 : 0.000003 + f+2 : 0.000003 + f-2 : 0.000004 + f+3 : 0.000009 + f-3 : 0.000002 + + 18 H s : 0.874611 s : 0.874611 + pz : 0.017358 p : 0.043783 + px : 0.013409 + py : 0.013016 + dz2 : 0.000206 d : 0.003757 + dxz : 0.001239 + dyz : 0.000267 + dx2y2 : 0.001153 + dxy : 0.000892 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000010 + f-3 : 0.000002 + + 19 H s : 0.862794 s : 0.862794 + pz : 0.016943 p : 0.043533 + px : 0.011565 + py : 0.015025 + dz2 : 0.000616 d : 0.003752 + dxz : 0.000188 + dyz : 0.001016 + dx2y2 : 0.000593 + dxy : 0.001338 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000000 + f-1 : 0.000011 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000008 + f-3 : 0.000003 + + 20 H s : 0.856813 s : 0.856813 + pz : 0.013826 p : 0.041422 + px : 0.013400 + py : 0.014196 + dz2 : 0.000723 d : 0.004202 + dxz : 0.000582 + dyz : 0.000824 + dx2y2 : 0.001613 + dxy : 0.000460 + f0 : 0.000002 f : 0.000038 + f+1 : 0.000005 + f-1 : 0.000007 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000008 + f-3 : 0.000007 + + 21 H s : 0.847345 s : 0.847345 + pz : 0.013745 p : 0.044163 + px : 0.016499 + py : 0.013920 + dz2 : 0.000920 d : 0.004262 + dxz : 0.001175 + dyz : 0.001561 + dx2y2 : 0.000305 + dxy : 0.000302 + f0 : 0.000009 f : 0.000038 + f+1 : 0.000007 + f-1 : 0.000013 + f+2 : 0.000005 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : 0.000001 + + 22 H s : 0.852870 s : 0.852870 + pz : 0.011551 p : 0.044444 + px : 0.014982 + py : 0.017912 + dz2 : 0.000321 d : 0.003781 + dxz : 0.001017 + dyz : 0.000390 + dx2y2 : 0.001201 + dxy : 0.000851 + f0 : 0.000003 f : 0.000028 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000004 + f+3 : 0.000014 + f-3 : 0.000001 + + 23 H s : 0.863641 s : 0.863641 + pz : 0.014301 p : 0.044294 + px : 0.012682 + py : 0.017312 + dz2 : 0.000916 d : 0.003737 + dxz : 0.001300 + dyz : 0.001175 + dx2y2 : 0.000129 + dxy : 0.000217 + f0 : 0.000007 f : 0.000028 + f+1 : 0.000008 + f-1 : 0.000007 + f+2 : 0.000002 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.081936 + 1 C : -0.033832 + 2 C : 0.154352 + 3 C : -0.050733 + 4 C : 0.088351 + 5 C : 0.249856 + 6 C : 0.108984 + 7 C : 0.105388 + 8 C : 0.136081 + 9 C : 0.253223 + 10 H : -0.081038 + 11 H : -0.049277 + 12 H : -0.053567 + 13 H : -0.051504 + 14 H : -0.047341 + 15 H : -0.083209 + 16 H : -0.111353 + 17 H : -0.109555 + 18 H : -0.084500 + 19 H : -0.087988 + 20 H : -0.057990 + 21 H : -0.057402 + 22 H : -0.110856 + 23 H : -0.108025 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.609457 s : 2.609457 + pz : 0.973974 p : 2.719883 + px : 0.937928 + py : 0.807981 + dz2 : 0.147117 d : 0.538077 + dxz : 0.120661 + dyz : 0.070814 + dx2y2 : 0.099343 + dxy : 0.100142 + f0 : 0.008427 f : 0.048172 + f+1 : 0.010141 + f-1 : 0.003352 + f+2 : 0.005882 + f-2 : 0.008523 + f+3 : 0.006682 + f-3 : 0.005165 + g0 : 0.000146 g : 0.002476 + g+1 : 0.000448 + g-1 : 0.000149 + g+2 : 0.000263 + g-2 : 0.000237 + g+3 : 0.000173 + g-3 : 0.000396 + g+4 : 0.000415 + g-4 : 0.000249 + + 1 C s : 2.538880 s : 2.538880 + pz : 0.919079 p : 2.725681 + px : 0.909450 + py : 0.897152 + dz2 : 0.156979 d : 0.698485 + dxz : 0.094357 + dyz : 0.120262 + dx2y2 : 0.155068 + dxy : 0.171819 + f0 : 0.008146 f : 0.068767 + f+1 : 0.006804 + f-1 : 0.009247 + f+2 : 0.007586 + f-2 : 0.011607 + f+3 : 0.015671 + f-3 : 0.009706 + g0 : 0.000152 g : 0.002018 + g+1 : 0.000156 + g-1 : 0.000193 + g+2 : 0.000208 + g-2 : 0.000189 + g+3 : 0.000208 + g-3 : 0.000247 + g+4 : 0.000319 + g-4 : 0.000345 + + 2 C s : 2.529364 s : 2.529364 + pz : 0.923454 p : 2.712898 + px : 0.880248 + py : 0.909195 + dz2 : 0.118053 d : 0.549375 + dxz : 0.082016 + dyz : 0.087127 + dx2y2 : 0.142846 + dxy : 0.119333 + f0 : 0.006951 f : 0.052591 + f+1 : 0.007194 + f-1 : 0.003484 + f+2 : 0.006719 + f-2 : 0.007876 + f+3 : 0.012277 + f-3 : 0.008091 + g0 : 0.000134 g : 0.001420 + g+1 : 0.000097 + g-1 : 0.000075 + g+2 : 0.000095 + g-2 : 0.000192 + g+3 : 0.000094 + g-3 : 0.000194 + g+4 : 0.000309 + g-4 : 0.000230 + + 3 C s : 2.540584 s : 2.540584 + pz : 0.919390 p : 2.739822 + px : 0.909050 + py : 0.911383 + dz2 : 0.156843 d : 0.699540 + dxz : 0.098160 + dyz : 0.099690 + dx2y2 : 0.174751 + dxy : 0.170097 + f0 : 0.008094 f : 0.068677 + f+1 : 0.007382 + f-1 : 0.007284 + f+2 : 0.008808 + f-2 : 0.009623 + f+3 : 0.017954 + f-3 : 0.009532 + g0 : 0.000263 g : 0.002109 + g+1 : 0.000094 + g-1 : 0.000072 + g+2 : 0.000253 + g-2 : 0.000235 + g+3 : 0.000249 + g-3 : 0.000218 + g+4 : 0.000376 + g-4 : 0.000349 + + 4 C s : 2.610183 s : 2.610183 + pz : 0.821266 p : 2.716929 + px : 0.926950 + py : 0.968713 + dz2 : 0.078376 d : 0.535026 + dxz : 0.073731 + dyz : 0.082302 + dx2y2 : 0.126652 + dxy : 0.173966 + f0 : 0.003044 f : 0.047031 + f+1 : 0.004420 + f-1 : 0.004676 + f+2 : 0.005860 + f-2 : 0.008319 + f+3 : 0.013616 + f-3 : 0.007095 + g0 : 0.000414 g : 0.002481 + g+1 : 0.000186 + g-1 : 0.000162 + g+2 : 0.000216 + g-2 : 0.000181 + g+3 : 0.000437 + g-3 : 0.000351 + g+4 : 0.000189 + g-4 : 0.000345 + + 5 C s : 2.619376 s : 2.619376 + pz : 0.842621 p : 2.760446 + px : 0.957153 + py : 0.960672 + dz2 : 0.033816 d : 0.337331 + dxz : 0.040130 + dyz : 0.054102 + dx2y2 : 0.069656 + dxy : 0.139626 + f0 : 0.002366 f : 0.031218 + f+1 : 0.000935 + f-1 : 0.004197 + f+2 : 0.004765 + f-2 : 0.005649 + f+3 : 0.007514 + f-3 : 0.005792 + g0 : 0.000317 g : 0.001772 + g+1 : 0.000146 + g-1 : 0.000159 + g+2 : 0.000173 + g-2 : 0.000032 + g+3 : 0.000369 + g-3 : 0.000275 + g+4 : 0.000045 + g-4 : 0.000256 + + 6 C s : 2.600431 s : 2.600431 + pz : 0.807290 p : 2.720111 + px : 0.993508 + py : 0.919313 + dz2 : 0.068976 d : 0.519821 + dxz : 0.046965 + dyz : 0.085532 + dx2y2 : 0.156710 + dxy : 0.161637 + f0 : 0.002335 f : 0.048175 + f+1 : 0.004343 + f-1 : 0.005291 + f+2 : 0.006176 + f-2 : 0.006139 + f+3 : 0.016121 + f-3 : 0.007771 + g0 : 0.000353 g : 0.002478 + g+1 : 0.000200 + g-1 : 0.000148 + g+2 : 0.000254 + g-2 : 0.000278 + g+3 : 0.000285 + g-3 : 0.000241 + g+4 : 0.000282 + g-4 : 0.000435 + + 7 C s : 2.603539 s : 2.603539 + pz : 0.810604 p : 2.720671 + px : 0.968772 + py : 0.941295 + dz2 : 0.042463 d : 0.519986 + dxz : 0.113894 + dyz : 0.042908 + dx2y2 : 0.187498 + dxy : 0.133223 + f0 : 0.003956 f : 0.047932 + f+1 : 0.004901 + f-1 : 0.001461 + f+2 : 0.004838 + f-2 : 0.008354 + f+3 : 0.016332 + f-3 : 0.008089 + g0 : 0.000285 g : 0.002485 + g+1 : 0.000340 + g-1 : 0.000154 + g+2 : 0.000124 + g-2 : 0.000274 + g+3 : 0.000233 + g-3 : 0.000274 + g+4 : 0.000509 + g-4 : 0.000292 + + 8 C s : 2.538413 s : 2.538413 + pz : 0.912074 p : 2.724198 + px : 0.912264 + py : 0.899861 + dz2 : 0.119616 d : 0.546913 + dxz : 0.092576 + dyz : 0.081326 + dx2y2 : 0.100896 + dxy : 0.152500 + f0 : 0.007141 f : 0.052935 + f+1 : 0.005115 + f-1 : 0.006958 + f+2 : 0.006911 + f-2 : 0.007796 + f+3 : 0.011529 + f-3 : 0.007484 + g0 : 0.000055 g : 0.001459 + g+1 : 0.000204 + g-1 : 0.000155 + g+2 : 0.000164 + g-2 : 0.000065 + g+3 : 0.000186 + g-3 : 0.000171 + g+4 : 0.000313 + g-4 : 0.000149 + + 9 C s : 2.623873 s : 2.623873 + pz : 0.968150 p : 2.754902 + px : 0.952524 + py : 0.834229 + dz2 : 0.130391 d : 0.335218 + dxz : 0.071543 + dyz : 0.040128 + dx2y2 : 0.039248 + dxy : 0.053908 + f0 : 0.005908 f : 0.031021 + f+1 : 0.007838 + f-1 : 0.002100 + f+2 : 0.005133 + f-2 : 0.005448 + f+3 : 0.000998 + f-3 : 0.003595 + g0 : 0.000121 g : 0.001762 + g+1 : 0.000388 + g-1 : 0.000134 + g+2 : 0.000206 + g-2 : 0.000153 + g+3 : 0.000134 + g-3 : 0.000302 + g+4 : 0.000171 + g-4 : 0.000155 + + 10 H s : 0.790821 s : 0.790821 + pz : 0.110076 p : 0.229426 + px : 0.054003 + py : 0.065348 + dz2 : 0.018611 d : 0.059185 + dxz : 0.018523 + dyz : 0.016787 + dx2y2 : 0.002111 + dxy : 0.003153 + f0 : 0.000490 f : 0.001606 + f+1 : 0.000415 + f-1 : 0.000374 + f+2 : 0.000131 + f-2 : 0.000178 + f+3 : 0.000009 + f-3 : 0.000009 + + 11 H s : 0.756208 s : 0.756208 + pz : 0.112462 p : 0.227185 + px : 0.054571 + py : 0.060152 + dz2 : 0.018763 d : 0.064181 + dxz : 0.020387 + dyz : 0.020985 + dx2y2 : 0.001179 + dxy : 0.002866 + f0 : 0.000507 f : 0.001703 + f+1 : 0.000468 + f-1 : 0.000504 + f+2 : 0.000065 + f-2 : 0.000149 + f+3 : 0.000007 + f-3 : 0.000003 + + 12 H s : 0.763721 s : 0.763721 + pz : 0.073655 p : 0.226147 + px : 0.055035 + py : 0.097456 + dz2 : 0.014555 d : 0.062036 + dxz : 0.004178 + dyz : 0.014184 + dx2y2 : 0.011518 + dxy : 0.017601 + f0 : 0.000114 f : 0.001664 + f+1 : 0.000006 + f-1 : 0.000516 + f+2 : 0.000233 + f-2 : 0.000225 + f+3 : 0.000367 + f-3 : 0.000203 + + 13 H s : 0.756657 s : 0.756657 + pz : 0.113768 p : 0.230476 + px : 0.055311 + py : 0.061396 + dz2 : 0.017454 d : 0.062712 + dxz : 0.020480 + dyz : 0.022109 + dx2y2 : 0.000593 + dxy : 0.002075 + f0 : 0.000448 f : 0.001659 + f+1 : 0.000494 + f-1 : 0.000560 + f+2 : 0.000041 + f-2 : 0.000110 + f+3 : 0.000004 + f-3 : 0.000002 + + 14 H s : 0.746433 s : 0.746433 + pz : 0.116206 p : 0.235197 + px : 0.056710 + py : 0.062281 + dz2 : 0.017524 d : 0.064053 + dxz : 0.022197 + dyz : 0.022958 + dx2y2 : 0.000550 + dxy : 0.000824 + f0 : 0.000441 f : 0.001659 + f+1 : 0.000575 + f-1 : 0.000598 + f+2 : 0.000016 + f-2 : 0.000027 + f+3 : 0.000000 + f-3 : 0.000002 + + 15 H s : 0.792614 s : 0.792614 + pz : 0.062125 p : 0.229665 + px : 0.099814 + py : 0.067727 + dz2 : 0.006067 d : 0.059316 + dxz : 0.013713 + dyz : 0.005293 + dx2y2 : 0.019152 + dxy : 0.015090 + f0 : 0.000148 f : 0.001614 + f+1 : 0.000215 + f-1 : 0.000079 + f+2 : 0.000121 + f-2 : 0.000244 + f+3 : 0.000544 + f-3 : 0.000262 + + 16 H s : 0.803197 s : 0.803197 + pz : 0.069305 p : 0.247916 + px : 0.105701 + py : 0.072910 + dz2 : 0.006155 d : 0.058646 + dxz : 0.013066 + dyz : 0.006369 + dx2y2 : 0.018593 + dxy : 0.014463 + f0 : 0.000138 f : 0.001594 + f+1 : 0.000209 + f-1 : 0.000102 + f+2 : 0.000104 + f-2 : 0.000278 + f+3 : 0.000517 + f-3 : 0.000246 + + 17 H s : 0.811471 s : 0.811471 + pz : 0.069342 p : 0.238379 + px : 0.102933 + py : 0.066104 + dz2 : 0.006662 d : 0.058106 + dxz : 0.014226 + dyz : 0.004981 + dx2y2 : 0.016809 + dxy : 0.015428 + f0 : 0.000123 f : 0.001599 + f+1 : 0.000259 + f-1 : 0.000081 + f+2 : 0.000156 + f-2 : 0.000236 + f+3 : 0.000490 + f-3 : 0.000254 + + 18 H s : 0.792061 s : 0.792061 + pz : 0.064880 p : 0.231386 + px : 0.101355 + py : 0.065150 + dz2 : 0.004391 d : 0.059418 + dxz : 0.015938 + dyz : 0.003798 + dx2y2 : 0.018582 + dxy : 0.016709 + f0 : 0.000213 f : 0.001635 + f+1 : 0.000129 + f-1 : 0.000061 + f+2 : 0.000148 + f-2 : 0.000218 + f+3 : 0.000573 + f-3 : 0.000293 + + 19 H s : 0.796987 s : 0.796987 + pz : 0.070674 p : 0.230305 + px : 0.052514 + py : 0.107117 + dz2 : 0.007955 d : 0.059067 + dxz : 0.002406 + dyz : 0.016597 + dx2y2 : 0.012712 + dxy : 0.019397 + f0 : 0.000098 f : 0.001628 + f+1 : 0.000011 + f-1 : 0.000372 + f+2 : 0.000276 + f-2 : 0.000156 + f+3 : 0.000456 + f-3 : 0.000260 + + 20 H s : 0.765514 s : 0.765514 + pz : 0.068832 p : 0.228807 + px : 0.081317 + py : 0.078658 + dz2 : 0.010399 d : 0.062017 + dxz : 0.008624 + dyz : 0.011010 + dx2y2 : 0.019779 + dxy : 0.012205 + f0 : 0.000097 f : 0.001652 + f+1 : 0.000200 + f-1 : 0.000258 + f+2 : 0.000146 + f-2 : 0.000262 + f+3 : 0.000367 + f-3 : 0.000322 + + 21 H s : 0.761055 s : 0.761055 + pz : 0.106080 p : 0.232805 + px : 0.067012 + py : 0.059713 + dz2 : 0.018261 d : 0.061913 + dxz : 0.017985 + dyz : 0.019388 + dx2y2 : 0.003161 + dxy : 0.003117 + f0 : 0.000468 f : 0.001630 + f+1 : 0.000379 + f-1 : 0.000436 + f+2 : 0.000170 + f-2 : 0.000156 + f+3 : 0.000005 + f-3 : 0.000015 + + 22 H s : 0.813909 s : 0.813909 + pz : 0.060762 p : 0.237562 + px : 0.097529 + py : 0.079271 + dz2 : 0.006294 d : 0.057795 + dxz : 0.014802 + dyz : 0.005572 + dx2y2 : 0.017113 + dxy : 0.014014 + f0 : 0.000171 f : 0.001590 + f+1 : 0.000221 + f-1 : 0.000088 + f+2 : 0.000111 + f-2 : 0.000262 + f+3 : 0.000493 + f-3 : 0.000243 + + 23 H s : 0.809601 s : 0.809601 + pz : 0.107575 p : 0.238640 + px : 0.059842 + py : 0.071224 + dz2 : 0.018475 d : 0.058201 + dxz : 0.018415 + dyz : 0.016739 + dx2y2 : 0.001925 + dxy : 0.002646 + f0 : 0.000497 f : 0.001584 + f+1 : 0.000426 + f-1 : 0.000386 + f+2 : 0.000112 + f-2 : 0.000150 + f+3 : 0.000007 + f-3 : 0.000006 + + + + ***************************** + * 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 6.1277 6.0000 -0.1277 3.9209 3.9209 -0.0000 + 1 C 5.9789 6.0000 0.0211 3.7614 3.7614 0.0000 + 2 C 6.2585 6.0000 -0.2585 3.8264 3.8264 0.0000 + 3 C 5.9700 6.0000 0.0300 3.7999 3.7999 -0.0000 + 4 C 6.1049 6.0000 -0.1049 3.9309 3.9309 0.0000 + 5 C 6.2410 6.0000 -0.2410 3.9248 3.9248 0.0000 + 6 C 6.1669 6.0000 -0.1669 3.9914 3.9914 0.0000 + 7 C 6.0984 6.0000 -0.0984 3.9190 3.9190 0.0000 + 8 C 6.1880 6.0000 -0.1880 3.9052 3.9052 0.0000 + 9 C 6.2204 6.0000 -0.2204 3.9062 3.9062 -0.0000 + 10 H 0.9265 1.0000 0.0735 1.0438 1.0438 -0.0000 + 11 H 0.8971 1.0000 0.1029 1.0513 1.0513 -0.0000 + 12 H 0.8696 1.0000 0.1304 1.0146 1.0146 0.0000 + 13 H 0.8884 1.0000 0.1116 1.0293 1.0293 0.0000 + 14 H 0.8988 1.0000 0.1012 1.0299 1.0299 0.0000 + 15 H 0.9169 1.0000 0.0831 1.0299 1.0299 0.0000 + 16 H 0.9109 1.0000 0.0891 1.0412 1.0412 0.0000 + 17 H 0.8938 1.0000 0.1062 1.0212 1.0212 -0.0000 + 18 H 0.9222 1.0000 0.0778 1.0460 1.0460 0.0000 + 19 H 0.9101 1.0000 0.0899 1.0221 1.0221 0.0000 + 20 H 0.9025 1.0000 0.0975 1.0182 1.0182 0.0000 + 21 H 0.8958 1.0000 0.1042 1.0199 1.0199 0.0000 + 22 H 0.9011 1.0000 0.0989 1.0258 1.0258 0.0000 + 23 H 0.9117 1.0000 0.0883 1.0465 1.0465 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0225 B( 0-C , 9-C ) : 1.8465 B( 0-C , 10-H ) : 0.9939 +B( 1-C , 2-C ) : 0.8681 B( 1-C , 8-C ) : 0.9036 B( 1-C , 11-H ) : 0.9585 +B( 2-C , 3-C ) : 0.8764 B( 2-C , 12-H ) : 0.9916 B( 2-C , 13-H ) : 0.9739 +B( 3-C , 4-C ) : 0.9763 B( 3-C , 6-C ) : 0.9736 B( 3-C , 14-H ) : 0.9515 +B( 4-C , 5-C ) : 1.8725 B( 4-C , 15-H ) : 0.9827 B( 5-C , 16-H ) : 0.9884 +B( 5-C , 17-H ) : 0.9828 B( 6-C , 7-C ) : 1.8707 B( 6-C , 18-H ) : 0.9872 +B( 7-C , 8-C ) : 1.0014 B( 7-C , 19-H ) : 0.9804 B( 8-C , 20-H ) : 0.9730 +B( 8-C , 21-H ) : 0.9644 B( 9-C , 22-H ) : 0.9914 B( 9-C , 23-H ) : 0.9945 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 34 sec + +Total time .... 94.990 sec +Sum of individual times .... 91.401 sec ( 96.2%) + +SCF preparation .... 0.789 sec ( 0.8%) +Fock matrix formation .... 81.269 sec ( 85.6%) + Startup .... 0.332 sec ( 0.4% of F) + Split-RI-J .... 66.620 sec ( 82.0% of F) + XC integration .... 16.536 sec ( 20.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.053 sec ( 12.4% of XC) + Density eval. .... 5.731 sec ( 34.7% of XC) + XC-Functional eval. .... 0.067 sec ( 0.4% of XC) + XC-Potential eval. .... 7.046 sec ( 42.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.052 sec ( 1.1%) +Total Energy calculation .... 0.423 sec ( 0.4%) +Population analysis .... 0.292 sec ( 0.3%) +Orbital Transformation .... 0.911 sec ( 1.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.568 sec ( 3.8%) +SOSCF solution .... 3.097 sec ( 3.3%) +Finished LeanSCF after 95.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 211.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +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 ( 14 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 14 nuclei) +Geometric perturbations ... NO ( 24 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.1170, -0.1261, -0.0045) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 4.9 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 4.3 sec) + +Property integrals calculated in 9.5 sec + +Maximum memory used throughout the entire PROPINT-calculation: 217.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.062529156459 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +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 ... -0.116959 -0.126144 -0.004538 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 perturbations) +Nucleus-orbit perturbations ... YES ( 33 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 33 +Total number of triplet perturbations ... 77 +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 ... 1452 +Dimension of the CPSCF-problem ... 52355 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 33 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.2578e-17 ( 2.1 sec 33/ 33 done) + +CP-SCF equations solved in 2.1 sec +Response densities calculated in 1.4 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1452 +Dimension of the CPSCF-problem ... 52355 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 77 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 7.6272e-01 ( 29.0 sec 0/ 77 done) + ITERATION 1: ||err||_max = 8.3655e-02 ( 28.3 sec 0/ 77 done) + ITERATION 2: ||err||_max = 2.3083e-02 ( 28.4 sec 0/ 77 done) + ITERATION 3: ||err||_max = 2.0450e-03 ( 28.3 sec 4/ 77 done) + ITERATION 4: ||err||_max = 2.6841e-04 ( 27.6 sec 66/ 77 done) + ITERATION 5: ||err||_max = 3.7077e-05 ( 4.2 sec 77/ 77 done) + +CP-SCF equations solved in 145.9 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 2668.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1452 +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 ... -0.116959 -0.126144 -0.004538 + +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 ( 14 nuclei, 67 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 : -389.0625291564591066 Eh +Basis : AO + X Y Z +Electronic contribution: -1.486975231 -1.737015056 -0.115439247 +Nuclear contribution : 1.521244359 1.640710343 0.059028200 + ----------------------------------------- +Total Dipole Moment : 0.034269128 -0.096304713 -0.056411047 + ----------------------------------------- +Magnitude (a.u.) : 0.116752633 +Magnitude (Debye) : 0.296761608 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.069963 0.028908 0.022117 +Rotational constants in MHz : 2097.425050 866.646568 663.061549 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.052185 0.084534 0.061333 +x,y,z [Debye]: -0.132645 0.214869 0.155897 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 67 + ---- + Number of nuclear pairs to calculate DSO terms: 67 + Number of nuclear pairs to calculate PSO terms: 67 + Number of nuclear pairs to calculate FC terms: 67 + Number of nuclear pairs to calculate SD terms: 67 + Number of nuclear pairs to calculate SD/FC terms: 67 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.7 sec) + +Processing PSO nuclear pairs ... done ( 2.8 sec) +Processing SD/FC nuclear pairs ... done ( 5.6 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1069 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.2535 0.9354 2.6081 + 1.0428 -3.4385 2.4897 + 3.2506 2.8998 0.1667 +Paramagnetic contribution to J (Hz): + 4.1789 -0.7253 -2.2206 + -0.8704 3.3052 -2.2180 + -2.9918 -2.6930 -0.1564 +Fermi-contact contribution to J (Hz): + 10.7094 0.0000 0.0000 + 0.0000 10.7094 0.0000 + 0.0000 0.0000 10.7094 +Spin-dipolar contribution to J (Hz): + -0.0629 -0.0606 -0.0248 + -0.0658 0.0059 -0.0353 + -0.0359 -0.0434 -0.0405 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5572 -0.5373 -0.2507 + -0.5373 0.0715 -0.0810 + -0.2507 -0.0810 0.4857 + +Total spin-spin coupling tensor J (Hz): + 10.0147 -0.3879 0.1120 + -0.4307 10.6536 0.1553 + -0.0278 0.0824 11.1649 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.770 -4.639 0.883 iso= -2.508 + J[10,11](PSO) 3.786 4.349 -0.807 iso= 2.443 + J[10,11](FC) 10.709 10.709 10.709 iso= 10.709 + J[10,11](SD) -0.094 0.048 -0.052 iso= -0.032 + J[10,11](SD/FC) -0.823 0.363 0.460 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 9.809 10.831 11.194 iso= 10.611 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0766 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4110 0.6820 2.6435 + -2.8903 -1.1572 -2.1258 + 1.7363 0.1656 0.6821 +Paramagnetic contribution to J (Hz): + -0.1225 -0.8233 -2.3722 + 2.7307 0.9440 2.0620 + -1.4809 -0.2154 -0.7616 +Fermi-contact contribution to J (Hz): + -0.1881 0.0000 0.0000 + 0.0000 -0.1881 0.0000 + 0.0000 0.0000 -0.1881 +Spin-dipolar contribution to J (Hz): + 0.0009 -0.0121 0.0597 + -0.0126 -0.0001 0.0040 + -0.0040 0.0302 0.0221 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2464 0.0239 0.0360 + 0.0239 0.0073 -0.0853 + 0.0360 -0.0853 0.2390 + +Total spin-spin coupling tensor J (Hz): + -0.1451 -0.1295 0.3669 + -0.1483 -0.3941 -0.1451 + 0.2874 -0.1048 -0.0064 + + Diagonalized JT*J matrix: + + J[10,12](DSO) 2.781 -1.092 -1.753 iso= -0.021 + J[10,12](PSO) -2.346 0.886 1.520 iso= 0.020 + J[10,12](FC) -0.188 -0.188 -0.188 iso= -0.188 + J[10,12](SD) 0.026 0.017 -0.020 iso= 0.008 + J[10,12](SD/FC) -0.073 0.092 -0.019 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 0.199 -0.286 -0.459 iso= -0.182 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6710 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3673 1.0567 2.3770 + -1.2485 0.9035 -0.6031 + -2.9995 -0.6337 0.1294 +Paramagnetic contribution to J (Hz): + -2.7255 -1.0628 -2.3902 + 1.2228 -1.2173 0.5966 + 2.9452 0.6188 -0.4530 +Fermi-contact contribution to J (Hz): + -0.2653 0.0000 0.0000 + 0.0000 -0.2653 0.0000 + 0.0000 0.0000 -0.2653 +Spin-dipolar contribution to J (Hz): + 0.0937 -0.0497 -0.0725 + 0.0469 -0.0166 0.0102 + 0.0614 0.0139 0.0489 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3659 0.0222 -0.0193 + 0.0222 -0.0890 -0.1142 + -0.0193 -0.1142 -0.2769 + +Total spin-spin coupling tensor J (Hz): + 0.8360 -0.0337 -0.1049 + 0.0433 -0.6846 -0.1105 + -0.0122 -0.1152 -0.8169 + + Diagonalized JT*J matrix: + + J[10,13](DSO) 1.252 2.002 1.147 iso= 1.467 + J[10,13](PSO) -1.558 -1.685 -1.153 iso= -1.465 + J[10,13](FC) -0.265 -0.265 -0.265 iso= -0.265 + J[10,13](SD) -0.011 0.074 0.063 iso= 0.042 + J[10,13](SD/FC) -0.034 0.151 -0.116 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -0.617 0.276 -0.325 iso= -0.222 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8251 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5980 0.7547 1.4859 + 0.1554 -1.7799 0.2111 + 1.8611 0.6433 -0.6264 +Paramagnetic contribution to J (Hz): + 0.6824 -0.7182 -1.3858 + -0.1221 1.7163 -0.1850 + -1.7992 -0.6262 0.6051 +Fermi-contact contribution to J (Hz): + 0.0417 0.0000 0.0000 + 0.0000 0.0417 0.0000 + 0.0000 0.0000 0.0417 +Spin-dipolar contribution to J (Hz): + 0.0024 0.0061 0.0119 + -0.0030 0.0084 0.0068 + -0.0110 -0.0007 0.0037 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1370 -0.0033 0.0414 + -0.0033 0.0333 0.0178 + 0.0414 0.0178 0.1038 + +Total spin-spin coupling tensor J (Hz): + -0.0086 0.0393 0.1534 + 0.0270 0.0199 0.0507 + 0.0923 0.0342 0.1280 + + Diagonalized JT*J matrix: + + J[10,14](DSO) -1.915 -1.566 0.477 iso= -1.001 + J[10,14](PSO) 1.843 1.593 -0.433 iso= 1.001 + J[10,14](FC) 0.042 0.042 0.042 iso= 0.042 + J[10,14](SD) 0.007 0.002 0.006 iso= 0.005 + J[10,14](SD/FC) 0.030 -0.138 0.109 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 0.006 -0.067 0.201 iso= 0.046 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6590 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7229 0.4480 0.9315 + -1.2239 0.3093 -0.5579 + -0.4953 -0.0552 0.2454 +Paramagnetic contribution to J (Hz): + -0.6296 -0.5165 -0.9437 + 1.1649 -0.3498 0.5551 + 0.4906 0.0459 -0.3028 +Fermi-contact contribution to J (Hz): + -0.0048 0.0000 0.0000 + 0.0000 -0.0048 0.0000 + 0.0000 0.0000 -0.0048 +Spin-dipolar contribution to J (Hz): + 0.0085 -0.0092 0.0006 + 0.0031 -0.0007 0.0011 + 0.0053 0.0025 0.0048 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0404 -0.0281 0.0228 + -0.0281 -0.0137 -0.0134 + 0.0228 -0.0134 -0.0267 + +Total spin-spin coupling tensor J (Hz): + 0.1375 -0.1057 0.0112 + -0.0841 -0.0598 -0.0151 + 0.0234 -0.0201 -0.0840 + + Diagonalized JT*J matrix: + + J[10,16](DSO) 0.337 -0.016 0.956 iso= 0.426 + J[10,16](PSO) -0.388 -0.053 -0.841 iso= -0.427 + J[10,16](FC) -0.005 -0.005 -0.005 iso= -0.005 + J[10,16](SD) 0.001 0.003 0.009 iso= 0.004 + J[10,16](SD/FC) -0.026 -0.025 0.051 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,16](Total) -0.080 -0.096 0.170 iso= -0.002 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3316 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3686 -1.0473 0.1998 + 1.8305 1.7670 2.9011 + 0.3770 0.7737 -1.3312 +Paramagnetic contribution to J (Hz): + 2.1971 1.2143 -0.1609 + -1.6725 -1.4666 -2.7778 + -0.3493 -0.6850 1.1808 +Fermi-contact contribution to J (Hz): + -0.2094 0.0000 0.0000 + 0.0000 -0.2094 0.0000 + 0.0000 0.0000 -0.2094 +Spin-dipolar contribution to J (Hz): + -0.0270 0.0011 0.0174 + 0.0032 -0.0156 0.0412 + 0.0071 -0.0276 0.0023 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0127 -0.1620 -0.0265 + -0.1620 -0.1399 0.1248 + -0.0265 0.1248 0.1525 + +Total spin-spin coupling tensor J (Hz): + -0.4205 0.0062 0.0297 + -0.0007 -0.0645 0.2893 + 0.0084 0.1858 -0.2051 + + Diagonalized JT*J matrix: + + J[10,20](DSO) 2.651 -2.152 -2.432 iso= -0.644 + J[10,20](PSO) -2.342 1.972 2.281 iso= 0.637 + J[10,20](FC) -0.209 -0.209 -0.209 iso= -0.209 + J[10,20](SD) -0.006 -0.003 -0.031 iso= -0.013 + J[10,20](SD/FC) 0.003 0.026 -0.029 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,20](Total) 0.097 -0.366 -0.421 iso= -0.230 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5650 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2997 0.1644 0.8484 + 1.2017 3.2947 1.8887 + -2.2370 -3.1152 0.0799 +Paramagnetic contribution to J (Hz): + -1.3957 0.2490 -0.9524 + -0.7629 -2.8713 -2.0736 + 2.0927 2.8926 -0.3761 +Fermi-contact contribution to J (Hz): + -0.2350 0.0000 0.0000 + 0.0000 -0.2350 0.0000 + 0.0000 0.0000 -0.2350 +Spin-dipolar contribution to J (Hz): + 0.0008 0.0838 -0.0653 + 0.0109 0.0811 -0.0687 + 0.0506 0.0725 0.0557 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0460 0.2073 -0.1363 + 0.2073 0.4406 -0.1216 + -0.1363 -0.1216 -0.3946 + +Total spin-spin coupling tensor J (Hz): + -0.3763 0.7044 -0.3056 + 0.6570 0.7100 -0.3752 + -0.2300 -0.2718 -0.8701 + + Diagonalized JT*J matrix: + + J[10,21](DSO) 1.269 0.183 3.221 iso= 1.558 + J[10,21](PSO) -1.597 -0.386 -2.660 iso= -1.548 + J[10,21](FC) -0.235 -0.235 -0.235 iso= -0.235 + J[10,21](SD) -0.008 0.058 0.088 iso= 0.046 + J[10,21](SD/FC) -0.099 -0.292 0.391 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,21](Total) -0.670 -0.672 0.805 iso= -0.179 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4607 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0381 -0.9695 -6.4468 + 0.7339 -1.8772 -2.7274 + -0.2102 0.4166 0.4235 +Paramagnetic contribution to J (Hz): + -0.1018 0.9836 5.7256 + -0.8573 1.2630 2.4749 + -1.0145 -0.9239 -0.4998 +Fermi-contact contribution to J (Hz): + 10.5302 0.0000 0.0000 + 0.0000 10.5302 0.0000 + 0.0000 0.0000 10.5302 +Spin-dipolar contribution to J (Hz): + 0.0279 -0.0332 -0.4810 + 0.1762 -0.1281 -0.1837 + 0.2854 0.2030 0.0551 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0694 -0.0225 0.2932 + -0.0225 0.1501 0.0903 + 0.2932 0.0903 -0.0807 + +Total spin-spin coupling tensor J (Hz): + 10.4250 -0.0416 -0.9090 + 0.0303 9.9379 -0.3458 + -0.6461 -0.2140 10.4284 + + Diagonalized JT*J matrix: + + J[10,22](DSO) -3.576 -1.507 3.668 iso= -0.472 + J[10,22](PSO) 2.367 1.024 -2.730 iso= 0.220 + J[10,22](FC) 10.530 10.530 10.530 iso= 10.530 + J[10,22](SD) -0.025 -0.167 0.146 iso= -0.015 + J[10,22](SD/FC) 0.245 0.136 -0.380 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,22](Total) 9.541 10.017 11.234 iso= 10.264 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1110 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.7803 -0.6696 -1.2028 + -0.4467 -4.9523 1.2523 + -0.3789 1.6537 1.7007 +Paramagnetic contribution to J (Hz): + 5.4334 0.5026 0.6690 + 0.3127 4.5093 -1.5111 + -0.0296 -1.8520 -1.9729 +Fermi-contact contribution to J (Hz): + 17.7868 0.0000 0.0000 + 0.0000 17.7868 0.0000 + 0.0000 0.0000 17.7868 +Spin-dipolar contribution to J (Hz): + 0.3769 0.2001 -0.0441 + 0.1993 0.0696 0.0510 + -0.0558 0.0428 0.2175 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.7918 -0.3793 0.8640 + -0.3793 0.3596 0.4414 + 0.8640 0.4414 0.4322 + +Total spin-spin coupling tensor J (Hz): + 17.0251 -0.3462 0.2861 + -0.3139 17.7730 0.2336 + 0.3997 0.2860 18.1644 + + Diagonalized JT*J matrix: + + J[10,23](DSO) -5.310 -5.074 1.353 iso= -3.011 + J[10,23](PSO) 5.148 4.770 -1.948 iso= 2.657 + J[10,23](FC) 17.787 17.787 17.787 iso= 17.787 + J[10,23](SD) 0.467 -0.044 0.241 iso= 0.221 + J[10,23](SD/FC) -1.316 0.429 0.887 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,23](Total) 16.776 17.867 18.319 iso= 17.654 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5464 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7045 -1.1222 -1.8442 + -2.4400 3.2338 5.6753 + 0.6662 -0.5507 -1.4800 +Paramagnetic contribution to J (Hz): + 1.5376 0.6990 1.6362 + 1.9773 -2.7850 -5.3117 + -0.8068 0.8706 1.2202 +Fermi-contact contribution to J (Hz): + 2.6535 0.0000 0.0000 + 0.0000 2.6535 0.0000 + 0.0000 0.0000 2.6535 +Spin-dipolar contribution to J (Hz): + 0.0329 -0.0911 0.0063 + -0.0631 0.0911 0.0624 + -0.0812 -0.0544 0.0888 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2328 0.2022 0.0668 + 0.2022 0.3103 0.1707 + 0.0668 0.1707 -0.0778 + +Total spin-spin coupling tensor J (Hz): + 2.2868 -0.3120 -0.1349 + -0.3236 3.5037 0.5967 + -0.1549 0.4362 2.4048 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -2.272 -2.549 4.871 iso= 0.016 + J[11,12](PSO) 1.906 2.179 -4.112 iso= -0.009 + J[11,12](FC) 2.654 2.654 2.654 iso= 2.654 + J[11,12](SD) 0.044 0.041 0.128 iso= 0.071 + J[11,12](SD/FC) -0.146 -0.103 0.249 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 2.186 2.221 3.789 iso= 2.732 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0807 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.8990 -0.7118 -2.0313 + -0.9151 -3.3384 3.2555 + -1.9920 2.7560 1.3379 +Paramagnetic contribution to J (Hz): + 4.7405 0.5100 1.6789 + 0.7126 3.2423 -2.8897 + 1.6738 -2.3965 -1.0915 +Fermi-contact contribution to J (Hz): + 12.8329 0.0000 0.0000 + 0.0000 12.8329 0.0000 + 0.0000 0.0000 12.8329 +Spin-dipolar contribution to J (Hz): + 0.0377 0.0266 0.0425 + 0.0465 0.0220 -0.0270 + 0.0337 -0.0267 0.0240 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4669 0.5930 0.3025 + 0.5930 -0.1219 -0.1808 + 0.3025 -0.1808 0.5886 + +Total spin-spin coupling tensor J (Hz): + 12.2452 0.4178 -0.0074 + 0.4369 12.6369 0.1579 + 0.0181 0.1520 13.6920 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -3.984 -4.855 1.940 iso= -2.300 + J[11,13](PSO) 3.986 4.531 -1.625 iso= 2.297 + J[11,13](FC) 12.833 12.833 12.833 iso= 12.833 + J[11,13](SD) 0.004 0.060 0.020 iso= 0.028 + J[11,13](SD/FC) -0.871 0.321 0.550 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 11.967 12.889 13.718 iso= 12.858 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5975 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7053 -1.1515 -2.9408 + -0.2369 1.7021 0.3555 + 3.1516 -0.7773 0.0838 +Paramagnetic contribution to J (Hz): + -3.0840 0.9814 2.8983 + 0.0636 -2.0051 -0.3514 + -3.0681 0.7586 -0.4182 +Fermi-contact contribution to J (Hz): + -0.3089 0.0000 0.0000 + 0.0000 -0.3089 0.0000 + 0.0000 0.0000 -0.3089 +Spin-dipolar contribution to J (Hz): + 0.0637 -0.0012 0.0743 + -0.0365 -0.0073 -0.0107 + -0.0689 0.0094 0.0394 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6600 -0.2051 0.0287 + -0.2051 -0.1867 -0.0486 + 0.0287 -0.0486 -0.4732 + +Total spin-spin coupling tensor J (Hz): + 1.0360 -0.3764 0.0605 + -0.4149 -0.8058 -0.0551 + 0.0433 -0.0579 -1.0771 + + Diagonalized JT*J matrix: + + J[11,14](DSO) 1.564 0.465 3.462 iso= 1.830 + J[11,14](PSO) -1.895 -0.699 -2.914 iso= -1.836 + J[11,14](FC) -0.309 -0.309 -0.309 iso= -0.309 + J[11,14](SD) -0.009 0.040 0.065 iso= 0.032 + J[11,14](SD/FC) -0.219 -0.359 0.578 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) -0.868 -0.862 0.882 iso= -0.282 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8928 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5485 -0.6487 -1.9164 + 0.2076 -1.5498 0.0891 + 0.1078 0.0032 -1.2541 +Paramagnetic contribution to J (Hz): + -0.4280 0.6211 1.8724 + -0.2314 1.4979 -0.0839 + -0.1631 0.0006 1.2020 +Fermi-contact contribution to J (Hz): + 0.0313 0.0000 0.0000 + 0.0000 0.0313 0.0000 + 0.0000 0.0000 0.0313 +Spin-dipolar contribution to J (Hz): + -0.0058 -0.0095 -0.0035 + 0.0027 -0.0000 -0.0061 + 0.0074 -0.0016 0.0047 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0341 0.0354 0.0190 + 0.0354 0.0330 -0.0418 + 0.0190 -0.0418 0.0011 + +Total spin-spin coupling tensor J (Hz): + 0.1118 -0.0016 -0.0285 + 0.0144 0.0125 -0.0428 + -0.0289 -0.0396 -0.0151 + + Diagonalized JT*J matrix: + + J[11,15](DSO) -1.539 -1.554 0.837 iso= -0.752 + J[11,15](PSO) 1.489 1.492 -0.709 iso= 0.757 + J[11,15](FC) 0.031 0.031 0.031 iso= 0.031 + J[11,15](SD) 0.006 -0.001 -0.006 iso= -0.000 + J[11,15](SD/FC) 0.049 -0.015 -0.034 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) 0.036 -0.046 0.120 iso= 0.036 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7729 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2844 -0.2219 -0.8757 + -1.0942 -0.2264 1.6140 + -0.5363 0.5094 -0.1640 +Paramagnetic contribution to J (Hz): + 1.2869 0.1310 0.8163 + 1.0184 0.2441 -1.5560 + 0.4744 -0.4339 0.1490 +Fermi-contact contribution to J (Hz): + 0.0771 0.0000 0.0000 + 0.0000 0.0771 0.0000 + 0.0000 0.0000 0.0771 +Spin-dipolar contribution to J (Hz): + 0.0094 0.0131 0.0047 + -0.0135 0.0128 0.0050 + -0.0100 0.0058 0.0032 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0744 0.0463 -0.0136 + 0.0463 0.0041 0.0372 + -0.0136 0.0372 0.0703 + +Total spin-spin coupling tensor J (Hz): + 0.0146 -0.0314 -0.0683 + -0.0430 0.1117 0.1002 + -0.0855 0.1185 0.1357 + + Diagonalized JT*J matrix: + + J[11,16](DSO) -1.650 -1.259 1.234 iso= -0.558 + J[11,16](PSO) 1.591 1.197 -1.109 iso= 0.560 + J[11,16](FC) 0.077 0.077 0.077 iso= 0.077 + J[11,16](SD) 0.009 0.003 0.014 iso= 0.008 + J[11,16](SD/FC) -0.036 -0.007 0.044 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,16](Total) -0.009 0.010 0.260 iso= 0.087 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0790 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2668 0.5387 -2.7183 + 1.3805 -1.8225 -1.2969 + -0.2904 0.0803 -1.3293 +Paramagnetic contribution to J (Hz): + -0.1849 -0.4467 2.6160 + -1.2947 1.7198 1.2634 + 0.2395 -0.0847 1.2481 +Fermi-contact contribution to J (Hz): + 0.0926 0.0000 0.0000 + 0.0000 0.0926 0.0000 + 0.0000 0.0000 0.0926 +Spin-dipolar contribution to J (Hz): + -0.0280 -0.0458 0.0147 + 0.0272 -0.0204 0.0038 + -0.0160 0.0300 -0.0086 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0989 -0.0328 0.0678 + -0.0328 0.0627 0.0010 + 0.0678 0.0010 0.0361 + +Total spin-spin coupling tensor J (Hz): + 0.0475 0.0133 -0.0198 + 0.0802 0.0322 -0.0288 + 0.0010 0.0266 0.0389 + + Diagonalized JT*J matrix: + + J[11,18](DSO) -2.150 -2.189 1.454 iso= -0.962 + J[11,18](PSO) 2.010 2.082 -1.309 iso= 0.928 + J[11,18](FC) 0.093 0.093 0.093 iso= 0.093 + J[11,18](SD) -0.025 0.002 -0.034 iso= -0.019 + J[11,18](SD/FC) 0.074 0.052 -0.126 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,18](Total) 0.002 0.039 0.077 iso= 0.040 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8101 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1495 0.2843 -1.2676 + 1.4359 -0.7954 -3.4445 + -0.6113 -0.5171 -0.3883 +Paramagnetic contribution to J (Hz): + 2.0451 -0.2277 1.1957 + -1.3086 0.8465 3.2943 + 0.4972 0.3810 0.3590 +Fermi-contact contribution to J (Hz): + -0.5132 0.0000 0.0000 + 0.0000 -0.5132 0.0000 + 0.0000 0.0000 -0.5132 +Spin-dipolar contribution to J (Hz): + -0.0601 -0.0227 -0.0088 + 0.0047 -0.0270 0.0192 + 0.0100 0.0365 -0.0147 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1514 -0.1319 0.0608 + -0.1319 0.0008 0.0669 + 0.0608 0.0669 -0.1521 + +Total spin-spin coupling tensor J (Hz): + -0.5264 -0.0980 -0.0200 + 0.0001 -0.4884 -0.0641 + -0.0433 -0.0327 -0.7093 + + Diagonalized JT*J matrix: + + J[11,19](DSO) -1.854 0.155 -1.634 iso= -1.111 + J[11,19](PSO) 1.779 -0.045 1.516 iso= 1.084 + J[11,19](FC) -0.513 -0.513 -0.513 iso= -0.513 + J[11,19](SD) -0.033 -0.063 -0.006 iso= -0.034 + J[11,19](SD/FC) 0.167 -0.076 -0.091 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,19](Total) -0.453 -0.543 -0.728 iso= -0.575 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4272 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5657 -1.7257 3.6874 + -0.9954 1.0662 -6.3525 + 0.3778 0.2351 0.8424 +Paramagnetic contribution to J (Hz): + 0.2137 1.4307 -3.4484 + 0.7389 -0.7780 5.6941 + -0.1664 -0.7912 -0.7378 +Fermi-contact contribution to J (Hz): + 5.2574 0.0000 0.0000 + 0.0000 5.2574 0.0000 + 0.0000 0.0000 5.2574 +Spin-dipolar contribution to J (Hz): + 0.0305 -0.0118 0.0396 + -0.1131 0.1737 -0.0151 + -0.0842 -0.0595 0.1928 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0409 -0.2436 0.3086 + -0.2436 -0.0583 -0.2366 + 0.3086 -0.2366 0.0172 + +Total spin-spin coupling tensor J (Hz): + 4.9769 -0.5504 0.5871 + -0.6133 5.6611 -0.9101 + 0.4358 -0.8522 5.5720 + + Diagonalized JT*J matrix: + + J[11,20](DSO) -1.356 -2.333 5.031 iso= 0.448 + J[11,20](PSO) 0.924 1.917 -4.143 iso= -0.434 + J[11,20](FC) 5.257 5.257 5.257 iso= 5.257 + J[11,20](SD) 0.013 0.170 0.213 iso= 0.132 + J[11,20](SD/FC) -0.195 -0.270 0.464 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,20](Total) 4.644 4.743 6.823 iso= 5.403 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.8969 -0.5293 1.7289 + -0.2349 -5.0012 -1.5252 + 0.2826 -0.6571 2.9049 +Paramagnetic contribution to J (Hz): + 4.5647 0.4833 -1.6778 + 0.1942 4.7788 1.2017 + -0.1988 0.3786 -2.3765 +Fermi-contact contribution to J (Hz): + 11.0885 0.0000 0.0000 + 0.0000 11.0885 0.0000 + 0.0000 0.0000 11.0885 +Spin-dipolar contribution to J (Hz): + 0.0595 0.0039 -0.0148 + 0.0270 0.0192 0.0387 + 0.0134 0.0446 -0.0179 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2157 -0.0179 0.1581 + -0.0179 -0.4214 0.7075 + 0.1581 0.7075 0.2055 + +Total spin-spin coupling tensor J (Hz): + 11.0314 -0.0601 0.1944 + -0.0316 10.4639 0.4227 + 0.2553 0.4736 11.8045 + + Diagonalized JT*J matrix: + + J[11,21](DSO) -3.835 -4.931 1.773 iso= -2.331 + J[11,21](PSO) 3.834 4.602 -1.470 iso= 2.322 + J[11,21](FC) 11.089 11.089 11.089 iso= 11.089 + J[11,21](SD) -0.003 0.052 0.011 iso= 0.020 + J[11,21](SD/FC) -0.775 0.193 0.581 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,21](Total) 10.311 11.005 11.984 iso= 11.100 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7368 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0442 1.8107 2.3152 + 1.3522 -1.5689 1.1125 + 0.3499 0.1313 -2.6541 +Paramagnetic contribution to J (Hz): + 0.1689 -1.6764 -2.3032 + -1.2295 1.4801 -1.1305 + -0.3937 -0.1809 2.4101 +Fermi-contact contribution to J (Hz): + 0.0060 0.0000 0.0000 + 0.0000 0.0060 0.0000 + 0.0000 0.0000 0.0060 +Spin-dipolar contribution to J (Hz): + 0.0013 -0.0231 -0.0767 + 0.0128 0.0027 -0.0361 + 0.0521 0.0288 0.0197 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1743 -0.2583 -0.0321 + -0.2583 0.1882 -0.1010 + -0.0321 -0.1010 -0.0138 + +Total spin-spin coupling tensor J (Hz): + -0.0423 -0.1471 -0.0969 + -0.1228 0.1080 -0.1552 + -0.0238 -0.1218 -0.2322 + + Diagonalized JT*J matrix: + + J[11,22](DSO) -0.793 -2.517 -0.957 iso= -1.422 + J[11,22](PSO) 0.929 2.374 0.756 iso= 1.353 + J[11,22](FC) 0.006 0.006 0.006 iso= 0.006 + J[11,22](SD) 0.011 0.006 0.007 iso= 0.008 + J[11,22](SD/FC) -0.207 0.338 -0.131 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,22](Total) -0.055 0.207 -0.319 iso= -0.056 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4437 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2382 1.1839 2.1975 + -0.2102 1.9837 0.6422 + -3.1598 -1.9328 0.3147 +Paramagnetic contribution to J (Hz): + -2.6600 -0.8123 -2.5401 + 0.5880 -2.2374 -0.8195 + 2.8157 1.7544 -0.7414 +Fermi-contact contribution to J (Hz): + -0.4761 0.0000 0.0000 + 0.0000 -0.4761 0.0000 + 0.0000 0.0000 -0.4761 +Spin-dipolar contribution to J (Hz): + 0.1002 0.0312 -0.0839 + 0.0634 0.0182 -0.0089 + 0.0355 0.0515 0.1073 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5341 0.2283 -0.2995 + 0.2283 -0.0849 -0.2263 + -0.2995 -0.2263 -0.4492 + +Total spin-spin coupling tensor J (Hz): + 0.7364 0.6312 -0.7260 + 0.6695 -0.7964 -0.4125 + -0.6081 -0.3532 -1.2448 + + Diagonalized JT*J matrix: + + J[11,23](DSO) 1.925 3.495 0.117 iso= 1.846 + J[11,23](PSO) -2.312 -2.715 -0.612 iso= -1.880 + J[11,23](FC) -0.476 -0.476 -0.476 iso= -0.476 + J[11,23](SD) -0.011 0.124 0.112 iso= 0.075 + J[11,23](SD/FC) -0.130 0.659 -0.530 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,23](Total) -1.003 1.087 -1.389 iso= -0.435 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7839 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.5549 0.1987 0.0377 + 0.1883 -4.8375 -0.6826 + -1.0501 -11.5188 6.5011 +Paramagnetic contribution to J (Hz): + 4.2335 -0.0699 -0.1124 + -0.0561 4.8702 -0.1689 + 0.8710 9.9271 -4.2980 +Fermi-contact contribution to J (Hz): + -13.0645 0.0000 0.0000 + 0.0000 -13.0645 0.0000 + 0.0000 0.0000 -13.0645 +Spin-dipolar contribution to J (Hz): + -0.2753 0.0953 0.0428 + 0.0932 0.8282 0.5646 + -0.0450 -0.4059 0.6991 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 4.1556 -0.5948 -0.0254 + -0.5948 -2.5967 -0.5896 + -0.0254 -0.5896 -1.5585 + +Total spin-spin coupling tensor J (Hz): + -10.5055 -0.3709 -0.0573 + -0.3694 -14.8003 -0.8766 + -0.2495 -2.5872 -11.7208 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -5.581 9.168 -7.478 iso= -1.297 + J[12,13](PSO) 4.248 -6.414 6.972 iso= 1.602 + J[12,13](FC) -13.064 -13.064 -13.064 iso= -13.064 + J[12,13](SD) -0.283 0.663 0.872 iso= 0.417 + J[12,13](SD/FC) 4.206 -1.300 -2.906 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) -10.474 -10.948 -15.604 iso= -12.342 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4422 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1994 3.6470 -0.6036 + 1.3258 1.9498 -0.3727 + 3.3061 5.4410 -0.8988 +Paramagnetic contribution to J (Hz): + -0.1094 -3.0541 0.8763 + -0.7941 -1.7758 0.6550 + -2.9493 -5.0993 0.6606 +Fermi-contact contribution to J (Hz): + 4.7177 0.0000 0.0000 + 0.0000 4.7177 0.0000 + 0.0000 0.0000 4.7177 +Spin-dipolar contribution to J (Hz): + 0.1123 0.0691 0.1018 + 0.1158 0.1268 -0.0729 + 0.0059 0.0279 0.1541 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2516 0.2695 0.1163 + 0.2695 0.3821 0.3052 + 0.1163 0.3052 -0.1306 + +Total spin-spin coupling tensor J (Hz): + 4.6684 0.9316 0.4909 + 0.9170 5.4006 0.5145 + 0.4790 0.6748 4.5029 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -1.429 -2.369 5.048 iso= 0.417 + J[12,14](PSO) 1.009 1.966 -4.200 iso= -0.408 + J[12,14](FC) 4.718 4.718 4.718 iso= 4.718 + J[12,14](SD) 0.017 0.167 0.209 iso= 0.131 + J[12,14](SD/FC) -0.298 -0.273 0.571 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 4.017 4.209 6.346 iso= 4.857 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8958 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3778 2.8703 -1.2680 + 1.2094 -2.0076 -0.4474 + 0.3687 -0.0122 -2.4456 +Paramagnetic contribution to J (Hz): + -0.2399 -2.7916 1.2251 + -1.0758 1.8634 0.4202 + -0.3533 0.0287 2.3295 +Fermi-contact contribution to J (Hz): + -0.5382 0.0000 0.0000 + 0.0000 -0.5382 0.0000 + 0.0000 0.0000 -0.5382 +Spin-dipolar contribution to J (Hz): + -0.0579 0.0032 0.0066 + -0.0139 -0.0256 -0.0119 + 0.0255 -0.0235 -0.0039 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1930 -0.1018 0.0496 + -0.1018 0.0237 0.0907 + 0.0496 0.0907 0.1694 + +Total spin-spin coupling tensor J (Hz): + -0.6513 -0.0198 0.0133 + 0.0179 -0.6843 0.0517 + 0.0905 0.0837 -0.4888 + + Diagonalized JT*J matrix: + + J[12,15](DSO) -2.358 -1.326 -0.392 iso= -1.358 + J[12,15](PSO) 2.255 1.350 0.348 iso= 1.318 + J[12,15](FC) -0.538 -0.538 -0.538 iso= -0.538 + J[12,15](SD) -0.011 -0.053 -0.023 iso= -0.029 + J[12,15](SD/FC) 0.197 -0.091 -0.105 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) -0.456 -0.658 -0.711 iso= -0.608 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4999 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.3797 1.7586 -0.6926 + -2.1224 0.6355 1.9625 + -1.5366 -1.0161 3.7792 +Paramagnetic contribution to J (Hz): + -1.1939 -2.0399 0.2084 + 1.7652 -0.8735 -1.7043 + 1.0559 1.2483 -3.7750 +Fermi-contact contribution to J (Hz): + -0.1015 0.0000 0.0000 + 0.0000 -0.1015 0.0000 + 0.0000 0.0000 -0.1015 +Spin-dipolar contribution to J (Hz): + 0.0020 -0.0655 -0.0692 + 0.0659 0.0217 -0.0158 + -0.0461 0.0751 0.0287 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0668 -0.0510 -0.3984 + -0.0510 -0.3113 0.1969 + -0.3984 0.1969 0.3781 + +Total spin-spin coupling tensor J (Hz): + 0.0195 -0.3978 -0.9517 + -0.3423 -0.6292 0.4392 + -0.9251 0.5042 0.3095 + + Diagonalized JT*J matrix: + + J[12,16](DSO) 0.932 1.077 3.785 iso= 1.931 + J[12,16](PSO) -1.316 -1.453 -3.074 iso= -1.947 + J[12,16](FC) -0.102 -0.102 -0.102 iso= -0.102 + J[12,16](SD) -0.014 -0.017 0.083 iso= 0.017 + J[12,16](SD/FC) -0.265 -0.327 0.592 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) -0.763 -0.821 1.284 iso= -0.100 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0419 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5895 1.0094 -1.4459 + -1.2071 -2.1483 0.6583 + -0.8694 -0.4232 -0.9866 +Paramagnetic contribution to J (Hz): + -0.4646 -1.0643 1.3358 + 1.1032 2.0330 -0.6294 + 0.7603 0.4426 0.9264 +Fermi-contact contribution to J (Hz): + 0.0544 0.0000 0.0000 + 0.0000 0.0544 0.0000 + 0.0000 0.0000 0.0544 +Spin-dipolar contribution to J (Hz): + -0.0436 -0.0284 -0.0089 + 0.0199 -0.0161 -0.0180 + 0.0193 -0.0047 -0.0085 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0978 0.0709 0.1319 + 0.0709 0.0508 -0.0238 + 0.1319 -0.0238 0.0470 + +Total spin-spin coupling tensor J (Hz): + 0.0379 -0.0125 0.0129 + -0.0130 -0.0262 -0.0129 + 0.0420 -0.0092 0.0327 + + Diagonalized JT*J matrix: + + J[12,17](DSO) 0.370 -2.016 -0.899 iso= -0.848 + J[12,17](PSO) -0.310 1.917 0.888 iso= 0.832 + J[12,17](FC) 0.054 0.054 0.054 iso= 0.054 + J[12,17](SD) -0.021 -0.021 -0.026 iso= -0.023 + J[12,17](SD/FC) -0.086 0.038 0.048 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) 0.008 -0.028 0.064 iso= 0.015 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3861 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0229 2.7565 -0.8081 + 1.3160 -0.3256 -0.8646 + -0.1483 -0.3182 -2.6575 +Paramagnetic contribution to J (Hz): + 2.0156 -2.5956 0.7767 + -1.1673 0.4267 0.8311 + 0.1128 0.2892 2.5708 +Fermi-contact contribution to J (Hz): + 1.6169 0.0000 0.0000 + 0.0000 1.6169 0.0000 + 0.0000 0.0000 1.6169 +Spin-dipolar contribution to J (Hz): + -0.0036 0.0050 -0.0169 + -0.0276 -0.0143 0.0023 + 0.0117 0.0087 0.0101 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0825 -0.2036 -0.0345 + -0.2036 -0.1413 0.0998 + -0.0345 0.0998 0.2238 + +Total spin-spin coupling tensor J (Hz): + 1.5235 -0.0377 -0.0829 + -0.0825 1.5624 0.0686 + -0.0583 0.0794 1.7641 + + Diagonalized JT*J matrix: + + J[12,18](DSO) 0.262 -2.426 -2.842 iso= -1.669 + J[12,18](PSO) -0.101 2.362 2.752 iso= 1.671 + J[12,18](FC) 1.617 1.617 1.617 iso= 1.617 + J[12,18](SD) -0.017 -0.004 0.013 iso= -0.003 + J[12,18](SD/FC) -0.282 0.008 0.275 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,18](Total) 1.479 1.557 1.814 iso= 1.617 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3374 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6465 -2.2060 0.7248 + -0.9483 0.5185 -1.0094 + 0.0093 0.1063 -2.7351 +Paramagnetic contribution to J (Hz): + 2.5861 2.0758 -0.6970 + 0.8027 -0.3414 0.9737 + 0.0323 -0.1610 2.6404 +Fermi-contact contribution to J (Hz): + 1.7768 0.0000 0.0000 + 0.0000 1.7768 0.0000 + 0.0000 0.0000 1.7768 +Spin-dipolar contribution to J (Hz): + 0.0255 -0.0073 0.0003 + 0.0257 0.0135 -0.0156 + -0.0043 0.0148 0.0153 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0212 0.1109 0.1265 + 0.1109 -0.1950 0.1430 + 0.1265 0.1430 0.1738 + +Total spin-spin coupling tensor J (Hz): + 1.7631 -0.0266 0.1547 + -0.0090 1.7724 0.0918 + 0.1638 0.1032 1.8711 + + Diagonalized JT*J matrix: + + J[12,20](DSO) -3.074 1.029 -2.817 iso= -1.621 + J[12,20](PSO) 2.961 -0.796 2.720 iso= 1.628 + J[12,20](FC) 1.777 1.777 1.777 iso= 1.777 + J[12,20](SD) 0.027 0.009 0.019 iso= 0.018 + J[12,20](SD/FC) -0.076 -0.232 0.308 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,20](Total) 1.614 1.786 2.007 iso= 1.802 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8771 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5342 -1.7989 0.8684 + -0.3589 -0.4289 -0.9442 + 0.9016 -3.1978 -0.8681 +Paramagnetic contribution to J (Hz): + 2.4373 1.6778 -0.7879 + 0.2225 0.5294 0.7469 + -0.8150 3.0395 0.8394 +Fermi-contact contribution to J (Hz): + -0.5319 0.0000 0.0000 + 0.0000 -0.5319 0.0000 + 0.0000 0.0000 -0.5319 +Spin-dipolar contribution to J (Hz): + 0.0055 0.0046 0.0030 + 0.0338 -0.0003 0.0070 + 0.0024 0.0005 -0.0088 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1006 0.1034 -0.1124 + 0.1034 -0.0439 0.0949 + -0.1124 0.0949 -0.0567 + +Total spin-spin coupling tensor J (Hz): + -0.5227 -0.0132 -0.0288 + 0.0008 -0.4757 -0.0954 + -0.0234 -0.0628 -0.6261 + + Diagonalized JT*J matrix: + + J[12,21](DSO) 0.833 -2.544 -2.120 iso= -1.277 + J[12,21](PSO) -0.642 2.451 1.997 iso= 1.269 + J[12,21](FC) -0.532 -0.532 -0.532 iso= -0.532 + J[12,21](SD) -0.002 0.000 -0.001 iso= -0.001 + J[12,21](SD/FC) -0.098 0.107 -0.008 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,21](Total) -0.442 -0.518 -0.665 iso= -0.542 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3217 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9482 -1.7442 0.4707 + 0.7859 -1.3338 0.0080 + 0.0575 0.2049 -1.0537 +Paramagnetic contribution to J (Hz): + -0.7960 1.7158 -0.5072 + -0.7759 1.2559 0.0154 + -0.0726 -0.1932 0.9718 +Fermi-contact contribution to J (Hz): + 0.2388 0.0000 0.0000 + 0.0000 0.2388 0.0000 + 0.0000 0.0000 0.2388 +Spin-dipolar contribution to J (Hz): + 0.0084 -0.0088 -0.0165 + -0.0232 -0.0085 -0.0087 + -0.0182 0.0043 0.0578 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0009 0.0156 0.0821 + 0.0156 0.0093 -0.0188 + 0.0821 -0.0188 -0.0104 + +Total spin-spin coupling tensor J (Hz): + 0.4003 -0.0216 0.0292 + 0.0024 0.1616 -0.0041 + 0.0490 -0.0028 0.2042 + + Diagonalized JT*J matrix: + + J[12,22](DSO) -1.369 -1.096 1.025 iso= -0.480 + J[12,22](PSO) 1.292 1.028 -0.889 iso= 0.477 + J[12,22](FC) 0.239 0.239 0.239 iso= 0.239 + J[12,22](SD) -0.010 0.062 0.006 iso= 0.019 + J[12,22](SD/FC) 0.010 -0.037 0.027 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,22](Total) 0.161 0.197 0.408 iso= 0.255 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8018 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3045 -1.7457 0.4689 + -0.4980 0.0542 0.0645 + -1.9097 1.6041 -0.1777 +Paramagnetic contribution to J (Hz): + -0.1741 1.6443 -0.5997 + 0.4230 -0.1397 0.0188 + 1.7791 -1.5506 0.1158 +Fermi-contact contribution to J (Hz): + 0.1225 0.0000 0.0000 + 0.0000 0.1225 0.0000 + 0.0000 0.0000 0.1225 +Spin-dipolar contribution to J (Hz): + 0.0213 -0.0016 0.0170 + 0.0039 0.0034 -0.0363 + -0.0445 -0.0181 -0.0105 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0515 -0.0932 -0.0016 + -0.0932 0.0639 0.0453 + -0.0016 0.0453 -0.0126 + +Total spin-spin coupling tensor J (Hz): + 0.2228 -0.1962 -0.1153 + -0.1644 0.1043 0.0923 + -0.1768 0.0807 0.0375 + + Diagonalized JT*J matrix: + + J[12,23](DSO) -0.907 -0.715 1.803 iso= 0.060 + J[12,23](PSO) 0.780 0.614 -1.592 iso= -0.066 + J[12,23](FC) 0.123 0.123 0.123 iso= 0.123 + J[12,23](SD) 0.023 -0.017 0.008 iso= 0.005 + J[12,23](SD/FC) -0.036 -0.047 0.083 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,23](Total) -0.019 -0.042 0.425 iso= 0.122 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0775 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.3058 1.2137 2.8301 + 0.5297 -4.1751 1.3743 + 2.8061 2.5786 1.5677 +Paramagnetic contribution to J (Hz): + 4.2363 -1.0442 -2.4312 + -0.3593 3.9566 -1.1392 + -2.3800 -2.3566 -1.2905 +Fermi-contact contribution to J (Hz): + 10.7855 0.0000 0.0000 + 0.0000 10.7855 0.0000 + 0.0000 0.0000 10.7855 +Spin-dipolar contribution to J (Hz): + 0.0188 -0.0222 -0.0477 + -0.0430 0.0388 -0.0035 + -0.0385 -0.0277 0.0119 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6703 -0.3563 -0.3196 + -0.3563 -0.0417 -0.1397 + -0.3196 -0.1397 0.7116 + +Total spin-spin coupling tensor J (Hz): + 10.0644 -0.2090 0.0316 + -0.2290 10.5641 0.0918 + 0.0680 0.0545 11.7861 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -3.972 -4.834 1.893 iso= -2.304 + J[13,14](PSO) 3.959 4.517 -1.573 iso= 2.301 + J[13,14](FC) 10.785 10.785 10.785 iso= 10.785 + J[13,14](SD) 0.003 0.058 0.008 iso= 0.023 + J[13,14](SD/FC) -0.797 0.118 0.678 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 9.979 10.644 11.791 iso= 10.805 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7872 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5525 1.2793 2.8797 + 1.1770 -2.5898 0.4323 + 0.7269 0.0527 -1.9131 +Paramagnetic contribution to J (Hz): + -0.4061 -1.2409 -2.7838 + -1.0716 2.4494 -0.4286 + -0.6417 -0.0789 1.7810 +Fermi-contact contribution to J (Hz): + -0.4550 0.0000 0.0000 + 0.0000 -0.4550 0.0000 + 0.0000 0.0000 -0.4550 +Spin-dipolar contribution to J (Hz): + -0.0670 0.0169 0.0072 + -0.0017 -0.0213 -0.0257 + -0.0244 -0.0132 -0.0056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2081 -0.0238 -0.1058 + -0.0238 0.1976 -0.0753 + -0.1058 -0.0753 0.0106 + +Total spin-spin coupling tensor J (Hz): + -0.5837 0.0315 -0.0028 + 0.0799 -0.4191 -0.0973 + -0.0450 -0.1147 -0.5823 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -2.369 0.571 -2.152 iso= -1.317 + J[13,15](PSO) 2.263 -0.433 1.994 iso= 1.275 + J[13,15](FC) -0.455 -0.455 -0.455 iso= -0.455 + J[13,15](SD) -0.001 -0.068 -0.025 iso= -0.031 + J[13,15](SD/FC) 0.211 -0.213 0.003 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) -0.351 -0.599 -0.635 iso= -0.528 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3188 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.9496 0.6783 1.8787 + -2.7798 3.5675 -2.6532 + -0.8279 0.0306 2.0316 +Paramagnetic contribution to J (Hz): + -1.6632 -1.3654 -1.8520 + 2.0388 -3.3939 2.6486 + 0.7798 -0.0080 -2.5043 +Fermi-contact contribution to J (Hz): + -0.2707 0.0000 0.0000 + 0.0000 -0.2707 0.0000 + 0.0000 0.0000 -0.2707 +Spin-dipolar contribution to J (Hz): + -0.0094 -0.1378 -0.0359 + 0.0259 0.0611 0.0434 + 0.1010 -0.0614 -0.0434 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0422 -0.5967 0.2176 + -0.5967 0.4570 -0.2836 + 0.2176 -0.2836 -0.4149 + +Total spin-spin coupling tensor J (Hz): + -0.0360 -1.4216 0.2084 + -1.3118 0.4209 -0.2448 + 0.2705 -0.3223 -1.2017 + + Diagonalized JT*J matrix: + + J[13,16](DSO) 1.417 2.079 4.053 iso= 2.516 + J[13,16](PSO) -1.823 -2.549 -3.190 iso= -2.520 + J[13,16](FC) -0.271 -0.271 -0.271 iso= -0.271 + J[13,16](SD) -0.035 -0.049 0.091 iso= 0.003 + J[13,16](SD/FC) -0.433 -0.423 0.857 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) -1.144 -1.213 1.540 iso= -0.272 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8614 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9392 -0.3399 1.5161 + -1.4432 -1.4273 -0.8985 + -0.7167 0.0376 -1.7811 +Paramagnetic contribution to J (Hz): + -0.7715 0.2085 -1.5127 + 1.2864 1.3447 0.8807 + 0.6758 -0.0452 1.6497 +Fermi-contact contribution to J (Hz): + 0.0019 0.0000 0.0000 + 0.0000 0.0019 0.0000 + 0.0000 0.0000 0.0019 +Spin-dipolar contribution to J (Hz): + -0.0551 -0.0271 -0.0178 + 0.0314 -0.0217 -0.0053 + 0.0053 -0.0156 -0.0019 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1206 0.1635 -0.0104 + 0.1635 0.0325 -0.0259 + -0.0104 -0.0259 0.0880 + +Total spin-spin coupling tensor J (Hz): + -0.0060 0.0050 -0.0247 + 0.0381 -0.0700 -0.0489 + -0.0459 -0.0490 -0.0433 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -1.438 1.132 -1.964 iso= -0.756 + J[13,17](PSO) 1.321 -0.954 1.855 iso= 0.741 + J[13,17](FC) 0.002 0.002 0.002 iso= 0.002 + J[13,17](SD) 0.001 -0.056 -0.024 iso= -0.026 + J[13,17](SD/FC) 0.120 -0.144 0.024 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 0.007 -0.019 -0.107 iso= -0.040 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8095 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0057 2.6811 1.9722 + 1.5517 -0.4187 2.0442 + 0.0028 0.0934 -2.0266 +Paramagnetic contribution to J (Hz): + 1.0148 -2.4743 -1.9299 + -1.4109 0.4662 -1.9794 + 0.0328 -0.0246 1.9015 +Fermi-contact contribution to J (Hz): + -0.4355 0.0000 0.0000 + 0.0000 -0.4355 0.0000 + 0.0000 0.0000 -0.4355 +Spin-dipolar contribution to J (Hz): + -0.0297 -0.0005 -0.0174 + -0.0117 -0.0593 0.0273 + -0.0209 -0.0053 -0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0628 -0.1987 -0.0351 + -0.1987 -0.0263 -0.0829 + -0.0351 -0.0829 -0.0364 + +Total spin-spin coupling tensor J (Hz): + -0.3933 0.0077 -0.0101 + -0.0695 -0.4735 0.0092 + -0.0204 -0.0194 -0.5972 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -2.411 0.613 -1.653 iso= -1.150 + J[13,18](PSO) 2.307 -0.473 1.549 iso= 1.127 + J[13,18](FC) -0.436 -0.436 -0.436 iso= -0.436 + J[13,18](SD) -0.027 -0.060 -0.002 iso= -0.030 + J[13,18](SD/FC) 0.184 -0.128 -0.056 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) -0.382 -0.483 -0.599 iso= -0.488 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0764 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2855 0.4051 0.1658 + 0.3384 1.4558 1.9739 + -0.0986 -0.8576 -2.1897 +Paramagnetic contribution to J (Hz): + 2.1452 -0.3979 -0.1621 + -0.3126 -1.3103 -1.9555 + 0.0890 0.8267 2.0816 +Fermi-contact contribution to J (Hz): + 0.1677 0.0000 0.0000 + 0.0000 0.1677 0.0000 + 0.0000 0.0000 0.1677 +Spin-dipolar contribution to J (Hz): + -0.0194 0.0326 -0.0049 + -0.0525 -0.0297 0.0061 + -0.0150 0.0067 -0.0007 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0693 0.0224 0.0125 + 0.0224 -0.1310 -0.0055 + 0.0125 -0.0055 0.0616 + +Total spin-spin coupling tensor J (Hz): + 0.0773 0.0622 0.0113 + -0.0043 0.1524 0.0191 + -0.0121 -0.0296 0.1204 + + Diagonalized JT*J matrix: + + J[13,19](DSO) -2.296 -2.173 1.449 iso= -1.006 + J[13,19](PSO) 2.160 2.065 -1.308 iso= 0.972 + J[13,19](FC) 0.168 0.168 0.168 iso= 0.168 + J[13,19](SD) -0.017 0.001 -0.033 iso= -0.017 + J[13,19](SD/FC) 0.055 0.060 -0.115 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) 0.069 0.120 0.161 iso= 0.117 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7988 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0779 -2.3193 -1.4809 + -1.4001 0.0949 2.3782 + -0.2711 0.7690 -2.2972 +Paramagnetic contribution to J (Hz): + 2.0332 2.1182 1.4352 + 1.1979 0.1042 -2.2846 + 0.2203 -0.6615 2.1626 +Fermi-contact contribution to J (Hz): + -0.0701 0.0000 0.0000 + 0.0000 -0.0701 0.0000 + 0.0000 0.0000 -0.0701 +Spin-dipolar contribution to J (Hz): + 0.0142 -0.0034 0.0017 + 0.0373 -0.0238 -0.0098 + 0.0075 -0.0041 0.0029 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1574 0.1761 0.0673 + 0.1761 -0.1587 -0.0720 + 0.0673 -0.0720 0.0014 + +Total spin-spin coupling tensor J (Hz): + 0.0568 -0.0284 0.0234 + 0.0112 -0.0534 0.0118 + 0.0239 0.0313 -0.2004 + + Diagonalized JT*J matrix: + + J[13,20](DSO) -2.485 0.927 -2.722 iso= -1.427 + J[13,20](PSO) 2.390 -0.654 2.564 iso= 1.433 + J[13,20](FC) -0.070 -0.070 -0.070 iso= -0.070 + J[13,20](SD) 0.009 -0.020 0.004 iso= -0.002 + J[13,20](SD/FC) 0.148 -0.167 0.019 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,20](Total) -0.008 0.016 -0.205 iso= -0.066 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7026 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.7201 -2.1692 -1.3835 + -0.7873 2.6852 1.8754 + 1.6056 -3.1389 -0.1275 +Paramagnetic contribution to J (Hz): + -1.7645 1.7493 1.4442 + 0.3979 -2.3723 -1.9658 + -1.4987 2.9676 -0.1512 +Fermi-contact contribution to J (Hz): + -0.3119 0.0000 0.0000 + 0.0000 -0.3119 0.0000 + 0.0000 0.0000 -0.3119 +Spin-dipolar contribution to J (Hz): + 0.0188 -0.0317 0.0490 + -0.0430 0.0491 -0.0410 + -0.0079 0.0495 0.0324 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1043 -0.3082 0.0332 + -0.3082 0.2218 -0.1380 + 0.0332 -0.1380 -0.3260 + +Total spin-spin coupling tensor J (Hz): + -0.2332 -0.7598 0.1429 + -0.7406 0.2719 -0.2694 + 0.1322 -0.2598 -0.8841 + + Diagonalized JT*J matrix: + + J[13,21](DSO) 0.766 3.799 -0.287 iso= 1.426 + J[13,21](PSO) -1.069 -3.201 -0.017 iso= -1.429 + J[13,21](FC) -0.312 -0.312 -0.312 iso= -0.312 + J[13,21](SD) -0.012 0.074 0.038 iso= 0.033 + J[13,21](SD/FC) -0.115 0.476 -0.361 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,21](Total) -0.742 0.836 -0.939 iso= -0.282 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7749 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2401 -0.5883 -1.8749 + 0.6814 -1.4622 -0.5325 + -0.1362 0.1502 -0.9103 +Paramagnetic contribution to J (Hz): + -0.1322 0.6103 1.8063 + -0.6756 1.3937 0.5232 + 0.0815 -0.1509 0.8830 +Fermi-contact contribution to J (Hz): + 0.0594 0.0000 0.0000 + 0.0000 0.0594 0.0000 + 0.0000 0.0000 0.0594 +Spin-dipolar contribution to J (Hz): + -0.0190 0.0062 0.0389 + -0.0069 -0.0170 -0.0202 + 0.0038 -0.0102 -0.0252 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0208 0.0125 0.0076 + 0.0125 0.0213 -0.0213 + 0.0076 -0.0213 -0.0006 + +Total spin-spin coupling tensor J (Hz): + 0.1275 0.0406 -0.0221 + 0.0115 -0.0048 -0.0508 + -0.0433 -0.0321 0.0064 + + Diagonalized JT*J matrix: + + J[13,22](DSO) -1.319 -1.248 0.434 iso= -0.711 + J[13,22](PSO) 1.259 1.204 -0.319 iso= 0.715 + J[13,22](FC) 0.059 0.059 0.059 iso= 0.059 + J[13,22](SD) -0.009 -0.027 -0.025 iso= -0.020 + J[13,22](SD/FC) 0.015 -0.008 -0.008 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,22](Total) 0.007 -0.019 0.142 iso= 0.043 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6112 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3561 -0.6843 -1.5147 + -0.2249 -1.8381 0.2198 + -1.5058 0.6586 0.1463 +Paramagnetic contribution to J (Hz): + 1.4005 0.6653 1.3998 + 0.2077 1.7594 -0.2023 + 1.4018 -0.6361 -0.1098 +Fermi-contact contribution to J (Hz): + 0.0985 0.0000 0.0000 + 0.0000 0.0985 0.0000 + 0.0000 0.0000 0.0985 +Spin-dipolar contribution to J (Hz): + -0.0333 -0.0155 -0.0104 + 0.0229 0.0027 0.0084 + 0.0362 0.0083 -0.0002 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1719 -0.0447 0.0216 + -0.0447 0.0489 0.0212 + 0.0216 0.0212 0.1229 + +Total spin-spin coupling tensor J (Hz): + -0.0622 -0.0793 -0.1037 + -0.0390 0.0714 0.0471 + -0.0462 0.0520 0.2577 + + Diagonalized JT*J matrix: + + J[13,23](DSO) -1.829 -1.688 0.469 iso= -1.016 + J[13,23](PSO) 1.771 1.692 -0.413 iso= 1.017 + J[13,23](FC) 0.099 0.099 0.099 iso= 0.099 + J[13,23](SD) -0.013 -0.021 0.003 iso= -0.010 + J[13,23](SD/FC) 0.016 -0.141 0.125 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,23](Total) 0.045 -0.060 0.282 iso= 0.089 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5217 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.6520 -1.0592 -6.8218 + 0.9542 -1.9653 -0.4909 + -0.2115 -0.0726 -0.2407 +Paramagnetic contribution to J (Hz): + -1.1586 0.9174 6.2588 + -1.0721 1.6078 0.6236 + -0.3208 0.1611 0.1949 +Fermi-contact contribution to J (Hz): + 3.6127 0.0000 0.0000 + 0.0000 3.6127 0.0000 + 0.0000 0.0000 3.6127 +Spin-dipolar contribution to J (Hz): + 0.1713 -0.0573 -0.0893 + 0.0153 0.0137 0.0006 + 0.0496 0.1471 0.1317 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3494 0.5790 -0.1990 + 0.5790 -0.1912 -0.4603 + -0.1990 -0.4603 -0.1581 + +Total spin-spin coupling tensor J (Hz): + 4.6267 0.3800 -0.8514 + 0.4764 3.0777 -0.3271 + -0.6818 -0.2247 3.5404 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -1.733 -2.699 3.878 iso= -0.185 + J[14,15](PSO) 1.527 2.302 -3.186 iso= 0.215 + J[14,15](FC) 3.613 3.613 3.613 iso= 3.613 + J[14,15](SD) 0.073 0.098 0.146 iso= 0.106 + J[14,15](SD/FC) -0.537 -0.159 0.696 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 2.943 3.155 5.147 iso= 3.748 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5508 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7862 0.8023 0.5244 + -0.0780 -0.5213 3.6561 + -0.0384 0.8821 0.3982 +Paramagnetic contribution to J (Hz): + 2.5930 -0.8374 -0.5645 + 0.0799 0.6238 -3.4276 + 0.0664 -0.6436 -0.3630 +Fermi-contact contribution to J (Hz): + -2.9043 0.0000 0.0000 + 0.0000 -2.9043 0.0000 + 0.0000 0.0000 -2.9043 +Spin-dipolar contribution to J (Hz): + -0.0423 0.0249 0.0037 + -0.0352 -0.0125 0.0236 + 0.0285 -0.0737 -0.0144 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3016 -0.4371 -0.2031 + -0.4371 0.1389 0.2702 + -0.2031 0.2702 0.1626 + +Total spin-spin coupling tensor J (Hz): + -3.4414 -0.4473 -0.2395 + -0.4704 -2.6754 0.5223 + -0.1466 0.4350 -2.7209 + + Diagonalized JT*J matrix: + + J[14,16](DSO) 1.296 -2.053 -2.152 iso= -0.970 + J[14,16](PSO) -1.034 1.892 1.996 iso= 0.951 + J[14,16](FC) -2.904 -2.904 -2.904 iso= -2.904 + J[14,16](SD) -0.042 0.014 -0.041 iso= -0.023 + J[14,16](SD/FC) 0.626 -0.071 -0.556 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -2.059 -3.121 -3.657 iso= -2.946 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0975 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7566 -1.1479 -2.4037 + -0.5971 -1.5482 2.2085 + -0.4247 0.6003 -0.8444 +Paramagnetic contribution to J (Hz): + 1.7348 1.0350 2.3001 + 0.5494 1.5573 -2.0998 + 0.3679 -0.4815 0.8311 +Fermi-contact contribution to J (Hz): + -3.2199 0.0000 0.0000 + 0.0000 -3.2199 0.0000 + 0.0000 0.0000 -3.2199 +Spin-dipolar contribution to J (Hz): + 0.0364 0.0143 -0.0122 + 0.0188 0.0345 0.0329 + -0.0348 -0.0095 -0.0054 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3009 0.5794 0.3262 + 0.5794 0.3522 0.2219 + 0.3262 0.2219 -0.0513 + +Total spin-spin coupling tensor J (Hz): + -3.5062 0.4808 0.2105 + 0.5504 -2.8242 0.3635 + 0.2347 0.3312 -3.2900 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -1.667 -1.778 -0.704 iso= -1.383 + J[14,17](PSO) 1.656 1.695 0.772 iso= 1.374 + J[14,17](FC) -3.220 -3.220 -3.220 iso= -3.220 + J[14,17](SD) 0.039 -0.001 0.027 iso= 0.022 + J[14,17](SD/FC) 0.827 -0.166 -0.661 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) -2.364 -3.470 -3.786 iso= -3.207 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6705 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9413 2.6485 -4.2182 + 0.5082 -0.1894 -5.0824 + -0.2111 -0.6854 0.1523 +Paramagnetic contribution to J (Hz): + 1.7380 -2.3645 4.0215 + -0.2733 0.4154 4.5758 + 0.0009 0.2074 -0.0988 +Fermi-contact contribution to J (Hz): + 2.1969 0.0000 0.0000 + 0.0000 2.1969 0.0000 + 0.0000 0.0000 2.1969 +Spin-dipolar contribution to J (Hz): + -0.0043 0.0975 -0.0516 + -0.0181 0.0688 -0.0649 + 0.1349 -0.0146 0.0418 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4715 0.4764 -0.4615 + 0.4764 -0.4872 0.2307 + -0.4615 0.2307 0.0157 + +Total spin-spin coupling tensor J (Hz): + 2.4609 0.8579 -0.7097 + 0.6932 2.0046 -0.3409 + -0.5368 -0.2620 2.3079 + + Diagonalized JT*J matrix: + + J[14,18](DSO) -2.236 -3.021 3.278 iso= -0.659 + J[14,18](PSO) 2.101 2.674 -2.721 iso= 0.685 + J[14,18](FC) 2.197 2.197 2.197 iso= 2.197 + J[14,18](SD) 0.019 0.043 0.044 iso= 0.035 + J[14,18](SD/FC) -0.684 0.035 0.650 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) 1.398 1.928 3.448 iso= 2.258 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0420 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6998 -0.1532 0.5771 + -1.1631 -0.6616 -3.3491 + 0.4859 -0.8056 -0.8776 +Paramagnetic contribution to J (Hz): + 2.6233 0.1287 -0.5459 + 1.0567 0.7142 3.2193 + -0.3913 0.7205 0.8420 +Fermi-contact contribution to J (Hz): + -3.6711 0.0000 0.0000 + 0.0000 -3.6711 0.0000 + 0.0000 0.0000 -3.6711 +Spin-dipolar contribution to J (Hz): + 0.0658 0.0205 0.0033 + -0.0218 0.0282 -0.0308 + -0.0109 -0.0286 0.0110 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.9545 -0.0751 0.1899 + -0.0751 -0.6855 0.2333 + 0.1899 0.2333 -0.2691 + +Total spin-spin coupling tensor J (Hz): + -2.7274 -0.0790 0.2244 + -0.2032 -4.2757 0.0728 + 0.2735 0.1196 -3.9648 + + Diagonalized JT*J matrix: + + J[14,19](DSO) -2.254 -2.319 0.334 iso= -1.413 + J[14,19](PSO) 2.217 2.213 -0.251 iso= 1.393 + J[14,19](FC) -3.671 -3.671 -3.671 iso= -3.671 + J[14,19](SD) 0.063 -0.004 0.046 iso= 0.035 + J[14,19](SD/FC) 0.975 -0.186 -0.788 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -2.670 -3.967 -4.331 iso= -3.656 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2546 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1298 -0.9431 2.2431 + -1.6640 -0.9630 -1.7325 + -0.0321 0.1619 -1.3327 +Paramagnetic contribution to J (Hz): + 0.1889 0.8252 -2.1703 + 1.5592 0.9276 1.6845 + 0.1098 -0.2236 1.2650 +Fermi-contact contribution to J (Hz): + 3.5456 0.0000 0.0000 + 0.0000 3.5456 0.0000 + 0.0000 0.0000 3.5456 +Spin-dipolar contribution to J (Hz): + -0.0262 -0.0030 0.0136 + -0.0001 -0.0136 0.0040 + -0.0145 0.0180 0.0008 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0855 0.0003 0.0152 + 0.0003 0.0622 0.0637 + 0.0152 0.0637 0.0233 + +Total spin-spin coupling tensor J (Hz): + 3.4931 -0.1207 0.1015 + -0.1047 3.5587 0.0198 + 0.0784 0.0201 3.5021 + + Diagonalized JT*J matrix: + + J[14,20](DSO) -1.943 -1.770 1.287 iso= -0.809 + J[14,20](PSO) 1.844 1.670 -1.133 iso= 0.794 + J[14,20](FC) 3.546 3.546 3.546 iso= 3.546 + J[14,20](SD) -0.022 0.004 -0.021 iso= -0.013 + J[14,20](SD/FC) -0.067 0.091 -0.024 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) 3.358 3.541 3.655 iso= 3.518 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3640 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5719 -0.5081 2.1515 + -0.4421 -2.6436 -0.7326 + 1.8469 -0.6679 -0.0078 +Paramagnetic contribution to J (Hz): + 1.6092 0.4402 -2.0127 + 0.3650 2.5603 0.6740 + -1.7099 0.6073 0.0220 +Fermi-contact contribution to J (Hz): + 6.6119 0.0000 0.0000 + 0.0000 6.6119 0.0000 + 0.0000 0.0000 6.6119 +Spin-dipolar contribution to J (Hz): + -0.0177 -0.0157 -0.0155 + -0.0055 -0.0158 0.0168 + -0.0157 0.0121 -0.0080 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0265 -0.0078 -0.1120 + -0.0078 0.0042 0.1062 + -0.1120 0.1062 0.0224 + +Total spin-spin coupling tensor J (Hz): + 6.6051 -0.0913 0.0112 + -0.0904 6.5170 0.0645 + 0.0093 0.0578 6.6404 + + Diagonalized JT*J matrix: + + J[14,21](DSO) -2.782 1.398 -2.839 iso= -1.408 + J[14,21](PSO) 2.667 -1.212 2.737 iso= 1.397 + J[14,21](FC) 6.612 6.612 6.612 iso= 6.612 + J[14,21](SD) -0.027 -0.029 0.014 iso= -0.014 + J[14,21](SD/FC) -0.027 -0.133 0.159 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,21](Total) 6.443 6.637 6.683 iso= 6.588 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9461 0.0401 1.2171 + -0.0908 0.0145 0.1311 + -1.2985 -0.1013 -0.4214 +Paramagnetic contribution to J (Hz): + -0.8482 -0.0271 -1.2508 + 0.1045 -0.0667 -0.1318 + 1.2694 0.0995 0.3545 +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): + 0.0054 0.0022 0.0107 + 0.0026 0.0001 0.0009 + -0.0080 -0.0030 0.0137 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0577 -0.0038 0.0086 + -0.0038 -0.0290 0.0095 + 0.0086 0.0095 -0.0287 + +Total spin-spin coupling tensor J (Hz): + 0.1778 0.0113 -0.0145 + 0.0124 -0.0642 0.0096 + -0.0285 0.0046 -0.0649 + + Diagonalized JT*J matrix: + + J[14,23](DSO) -0.159 -0.246 0.944 iso= 0.180 + J[14,23](PSO) 0.099 0.184 -0.844 iso= -0.187 + J[14,23](FC) 0.017 0.017 0.017 iso= 0.017 + J[14,23](SD) 0.005 0.009 0.006 iso= 0.006 + J[14,23](SD/FC) -0.020 -0.037 0.057 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,23](Total) -0.057 -0.073 0.179 iso= 0.016 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1109 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5538 3.1548 1.5322 + 4.1583 -2.1070 1.4260 + 2.0063 1.4052 -4.3068 +Paramagnetic contribution to J (Hz): + 1.6453 -3.2098 -1.5319 + -4.0295 2.1711 -1.2391 + -1.9073 -1.2067 4.1081 +Fermi-contact contribution to J (Hz): + 18.5177 0.0000 0.0000 + 0.0000 18.5177 0.0000 + 0.0000 0.0000 18.5177 +Spin-dipolar contribution to J (Hz): + 0.3288 -0.0782 -0.0612 + -0.1264 0.2694 0.1763 + -0.0865 0.1777 0.0393 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6881 0.6291 0.3127 + 0.6291 -0.7606 -0.6626 + 0.3127 -0.6626 0.0726 + +Total spin-spin coupling tensor J (Hz): + 18.6261 0.4960 0.2518 + 0.6315 18.0906 -0.2995 + 0.3251 -0.2864 18.4308 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -5.248 -5.002 1.282 iso= -2.989 + J[15,16](PSO) 5.091 4.703 -1.869 iso= 2.641 + J[15,16](FC) 18.518 18.518 18.518 iso= 18.518 + J[15,16](SD) 0.465 -0.057 0.230 iso= 0.213 + J[15,16](SD/FC) -1.276 0.437 0.839 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 17.550 18.598 19.000 iso= 18.383 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4381 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6563 -3.1160 -1.5889 + 3.3261 2.5929 2.0483 + 1.8249 2.3206 -0.2758 +Paramagnetic contribution to J (Hz): + 2.4368 3.3531 1.7485 + -3.5887 -1.9602 -1.4394 + -1.9272 -1.7362 0.0949 +Fermi-contact contribution to J (Hz): + 11.3299 0.0000 0.0000 + 0.0000 11.3299 0.0000 + 0.0000 0.0000 11.3299 +Spin-dipolar contribution to J (Hz): + -0.0065 -0.3837 -0.2104 + 0.3896 0.1004 0.1271 + 0.1988 0.1678 -0.0975 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2413 0.0240 -0.0027 + 0.0240 -0.2556 -0.1905 + -0.0027 -0.1905 0.0144 + +Total spin-spin coupling tensor J (Hz): + 10.3452 -0.1226 -0.0535 + 0.1510 11.8074 0.5454 + 0.0938 0.5618 11.0660 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -3.661 -1.453 3.775 iso= -0.446 + J[15,17](PSO) 2.441 0.958 -2.827 iso= 0.191 + J[15,17](FC) 11.330 11.330 11.330 iso= 11.330 + J[15,17](SD) -0.006 -0.176 0.179 iso= -0.001 + J[15,17](SD/FC) 0.241 0.112 -0.353 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 10.345 10.771 12.103 iso= 11.073 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4882 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4239 1.4548 -0.0231 + -4.5636 2.6183 -0.7795 + 0.4198 -0.1757 1.7660 +Paramagnetic contribution to J (Hz): + -0.5527 -1.9405 0.1008 + 4.0724 -2.1175 0.6735 + -0.3518 0.0753 -2.1264 +Fermi-contact contribution to J (Hz): + -0.2252 0.0000 0.0000 + 0.0000 -0.2252 0.0000 + 0.0000 0.0000 -0.2252 +Spin-dipolar contribution to J (Hz): + 0.0749 -0.1820 0.0522 + 0.1098 0.1123 -0.0210 + 0.0191 0.0003 -0.0122 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2489 -0.3935 0.0581 + -0.3935 0.2726 -0.1316 + 0.0581 -0.1316 -0.0236 + +Total spin-spin coupling tensor J (Hz): + -0.5281 -1.0612 0.1880 + -0.7749 0.6605 -0.2585 + 0.1452 -0.2316 -0.6214 + + Diagonalized JT*J matrix: + + J[15,18](DSO) 1.623 0.472 2.713 iso= 1.603 + J[15,18](PSO) -1.990 -0.586 -2.221 iso= -1.599 + J[15,18](FC) -0.225 -0.225 -0.225 iso= -0.225 + J[15,18](SD) -0.013 0.078 0.110 iso= 0.058 + J[15,18](SD/FC) -0.061 -0.236 0.298 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) -0.666 -0.498 0.674 iso= -0.163 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7324 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5322 -0.0165 0.1512 + -2.4310 -0.5042 -0.4271 + 0.7899 -0.3349 -1.0794 +Paramagnetic contribution to J (Hz): + 0.5614 -0.0690 -0.1183 + 2.3424 0.5644 0.3894 + -0.7583 0.3216 1.0266 +Fermi-contact contribution to J (Hz): + 0.0476 0.0000 0.0000 + 0.0000 0.0476 0.0000 + 0.0000 0.0000 0.0476 +Spin-dipolar contribution to J (Hz): + -0.0365 -0.0048 0.0088 + 0.0241 0.0008 0.0020 + -0.0042 0.0145 -0.0052 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0161 0.0175 0.0186 + 0.0175 -0.0240 -0.0049 + 0.0186 -0.0049 0.0401 + +Total spin-spin coupling tensor J (Hz): + 0.0243 -0.0729 0.0603 + -0.0471 0.0846 -0.0405 + 0.0459 -0.0036 0.0296 + + Diagonalized JT*J matrix: + + J[15,19](DSO) -1.106 -1.608 0.598 iso= -0.705 + J[15,19](PSO) 1.069 1.568 -0.485 iso= 0.717 + J[15,19](FC) 0.048 0.048 0.048 iso= 0.048 + J[15,19](SD) -0.011 -0.011 -0.019 iso= -0.014 + J[15,19](SD/FC) 0.000 0.004 -0.004 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) 0.000 0.001 0.137 iso= 0.046 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8744 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 6.1244 5.2326 2.1032 + -3.2000 -8.6549 -0.9689 + -2.3244 -1.3869 -7.0645 +Paramagnetic contribution to J (Hz): + -3.5136 -4.4837 -1.9002 + 2.8383 8.2716 1.4341 + 1.9441 1.7978 6.0672 +Fermi-contact contribution to J (Hz): + 2.2075 0.0000 0.0000 + 0.0000 2.2075 0.0000 + 0.0000 0.0000 2.2075 +Spin-dipolar contribution to J (Hz): + 0.4886 0.9012 0.4439 + -0.8835 0.5380 0.4191 + -0.4996 0.3306 0.0258 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.3146 -0.0155 0.2296 + -0.0155 -0.9855 -2.4144 + 0.2296 -2.4144 2.3000 + +Total spin-spin coupling tensor J (Hz): + 3.9924 1.6346 0.8765 + -1.2607 1.3767 -1.5300 + -0.6503 -1.6729 3.5360 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -7.774 -6.455 4.635 iso= -3.198 + J[16,17](PSO) 7.905 5.226 -2.305 iso= 3.608 + J[16,17](FC) 2.207 2.207 2.207 iso= 2.207 + J[16,17](SD) 0.706 -0.173 0.519 iso= 0.351 + J[16,17](SD/FC) -2.200 3.582 -1.382 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 0.844 4.387 3.674 iso= 2.968 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5553 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0203 1.4569 0.3806 + 0.8916 0.6612 0.9044 + 0.1491 0.0543 -1.6971 +Paramagnetic contribution to J (Hz): + 1.9668 -1.4092 -0.3684 + -0.8603 -0.5301 -0.8669 + -0.1336 -0.0072 1.6309 +Fermi-contact contribution to J (Hz): + 0.0344 0.0000 0.0000 + 0.0000 0.0344 0.0000 + 0.0000 0.0000 0.0344 +Spin-dipolar contribution to J (Hz): + 0.0077 0.0577 -0.0255 + -0.0312 -0.0218 -0.0012 + -0.0150 -0.0102 -0.0090 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0320 0.1336 0.0143 + 0.1336 -0.0793 -0.0348 + 0.0143 -0.0348 0.0473 + +Total spin-spin coupling tensor J (Hz): + 0.0206 0.2390 0.0010 + 0.1337 0.0643 0.0015 + 0.0148 0.0021 0.0064 + + Diagonalized JT*J matrix: + + J[16,18](DSO) -1.708 -2.437 1.088 iso= -1.019 + J[16,18](PSO) 1.641 2.377 -0.950 iso= 1.023 + J[16,18](FC) 0.034 0.034 0.034 iso= 0.034 + J[16,18](SD) -0.008 -0.002 -0.013 iso= -0.008 + J[16,18](SD/FC) 0.047 -0.047 0.000 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 0.006 -0.076 0.161 iso= 0.030 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9733 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1877 -1.2016 -0.3240 + -0.0215 0.5419 0.2988 + 0.7306 -1.1794 -0.4033 +Paramagnetic contribution to J (Hz): + 0.1937 1.1276 0.3317 + -0.0537 -0.5007 -0.3159 + -0.7289 1.1733 0.3409 +Fermi-contact contribution to J (Hz): + 0.0512 0.0000 0.0000 + 0.0000 0.0512 0.0000 + 0.0000 0.0000 0.0512 +Spin-dipolar contribution to J (Hz): + 0.0038 -0.0078 0.0030 + 0.0062 0.0059 0.0063 + 0.0063 0.0036 0.0035 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0174 -0.0213 0.0141 + -0.0213 -0.0139 -0.0454 + 0.0141 -0.0454 -0.0034 + +Total spin-spin coupling tensor J (Hz): + 0.0784 -0.1031 0.0248 + -0.0904 0.0844 -0.0563 + 0.0221 -0.0481 -0.0113 + + Diagonalized JT*J matrix: + + J[16,21](DSO) -0.453 -0.583 0.988 iso= -0.016 + J[16,21](PSO) 0.401 0.526 -0.894 iso= 0.011 + J[16,21](FC) 0.051 0.051 0.051 iso= 0.051 + J[16,21](SD) -0.002 0.010 0.005 iso= 0.004 + J[16,21](SD/FC) 0.002 -0.044 0.042 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,21](Total) -0.001 -0.040 0.192 iso= 0.051 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5773 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5433 0.7571 0.1595 + -1.6635 0.7230 0.7960 + -0.1197 0.0670 -1.0631 +Paramagnetic contribution to J (Hz): + 1.5128 -0.8082 -0.1542 + 1.6009 -0.6005 -0.7642 + 0.1055 -0.0191 0.9999 +Fermi-contact contribution to J (Hz): + 0.0705 0.0000 0.0000 + 0.0000 0.0705 0.0000 + 0.0000 0.0000 0.0705 +Spin-dipolar contribution to J (Hz): + -0.0072 -0.0202 0.0192 + -0.0015 -0.0389 0.0128 + 0.0001 -0.0151 -0.0019 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0030 0.0221 -0.0009 + 0.0221 -0.0228 0.0036 + -0.0009 0.0036 0.0257 + +Total spin-spin coupling tensor J (Hz): + 0.0297 -0.0492 0.0236 + -0.0420 0.1314 0.0481 + -0.0149 0.0365 0.0311 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -1.575 -1.134 0.826 iso= -0.628 + J[17,18](PSO) 1.522 1.070 -0.680 iso= 0.637 + J[17,18](FC) 0.070 0.070 0.070 iso= 0.070 + J[17,18](SD) -0.023 0.004 -0.029 iso= -0.016 + J[17,18](SD/FC) 0.011 0.017 -0.028 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 0.004 0.028 0.160 iso= 0.064 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4304 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.5939 0.3832 0.3147 + -6.6917 -1.5052 -0.9196 + 2.8759 0.1539 -0.7060 +Paramagnetic contribution to J (Hz): + -1.3638 -1.5013 0.2062 + 6.0393 0.9247 0.8602 + -2.5315 -0.2914 0.3165 +Fermi-contact contribution to J (Hz): + 10.6493 0.0000 0.0000 + 0.0000 10.6493 0.0000 + 0.0000 0.0000 10.6493 +Spin-dipolar contribution to J (Hz): + 0.1168 0.3345 -0.0806 + -0.4746 0.0213 -0.1294 + 0.2039 -0.0284 -0.1431 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1498 0.2532 -0.1077 + 0.2532 0.0550 0.0479 + -0.1077 0.0479 0.0949 + +Total spin-spin coupling tensor J (Hz): + 10.8465 -0.5303 0.3327 + -0.8737 10.1450 -0.1409 + 0.4406 -0.1179 10.2117 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -3.575 -1.111 4.069 iso= -0.206 + J[18,19](PSO) 2.395 0.622 -3.139 iso= -0.041 + J[18,19](FC) 10.649 10.649 10.649 iso= 10.649 + J[18,19](SD) -0.007 -0.178 0.180 iso= -0.002 + J[18,19](SD/FC) 0.229 0.119 -0.347 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 9.690 10.100 11.412 iso= 10.401 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2057 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1158 0.9001 0.0890 + -1.6594 -3.0359 0.0358 + -0.5446 0.0487 -2.5088 +Paramagnetic contribution to J (Hz): + -0.9245 -0.9145 -0.1152 + 1.6224 2.9153 -0.0512 + 0.5642 -0.0462 2.4140 +Fermi-contact contribution to J (Hz): + -1.7886 0.0000 0.0000 + 0.0000 -1.7886 0.0000 + 0.0000 0.0000 -1.7886 +Spin-dipolar contribution to J (Hz): + 0.0217 0.0077 -0.0061 + 0.0318 0.0095 -0.0284 + -0.0177 -0.0248 0.0020 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4087 -0.3872 0.0672 + -0.3872 0.3153 -0.1562 + 0.0672 -0.1562 0.0934 + +Total spin-spin coupling tensor J (Hz): + -1.9843 -0.3940 0.0349 + -0.3925 -1.5844 -0.2000 + 0.0691 -0.1785 -1.7881 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -1.855 -2.015 -0.559 iso= -1.476 + J[18,20](PSO) 1.829 1.947 0.629 iso= 1.468 + J[18,20](FC) -1.789 -1.789 -1.789 iso= -1.789 + J[18,20](SD) 0.007 -0.003 0.029 iso= 0.011 + J[18,20](SD/FC) 0.533 0.009 -0.542 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) -1.274 -1.850 -2.233 iso= -1.786 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1006 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5079 1.1021 0.2814 + 0.3768 -2.7025 0.1618 + 2.6936 0.8198 -2.1219 +Paramagnetic contribution to J (Hz): + -0.3721 -1.0386 -0.2170 + -0.3962 2.5944 -0.1770 + -2.5941 -0.8015 2.0432 +Fermi-contact contribution to J (Hz): + -3.2604 0.0000 0.0000 + 0.0000 -3.2604 0.0000 + 0.0000 0.0000 -3.2604 +Spin-dipolar contribution to J (Hz): + 0.0361 0.0112 0.0024 + -0.0103 0.0576 0.0148 + 0.0286 -0.0141 -0.0118 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5087 -0.6947 0.1289 + -0.6947 0.5123 -0.3706 + 0.1289 -0.3706 -0.0036 + +Total spin-spin coupling tensor J (Hz): + -3.5972 -0.6200 0.1958 + -0.7244 -2.7986 -0.3709 + 0.2570 -0.3664 -3.3545 + + Diagonalized JT*J matrix: + + J[18,21](DSO) -2.304 -2.327 0.314 iso= -1.439 + J[18,21](PSO) 2.260 2.225 -0.219 iso= 1.422 + J[18,21](FC) -3.260 -3.260 -3.260 iso= -3.260 + J[18,21](SD) 0.048 -0.007 0.041 iso= 0.027 + J[18,21](SD/FC) 1.008 -0.153 -0.855 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) -2.247 -3.523 -3.980 iso= -3.250 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5086 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.2597 5.4319 -2.2732 + -1.2700 -2.3839 0.4635 + -1.4145 -1.6063 -0.2980 +Paramagnetic contribution to J (Hz): + -1.6524 -4.9880 1.9398 + 1.6589 2.1663 -0.6417 + 1.0756 1.4622 -0.0104 +Fermi-contact contribution to J (Hz): + 5.4821 0.0000 0.0000 + 0.0000 5.4821 0.0000 + 0.0000 0.0000 5.4821 +Spin-dipolar contribution to J (Hz): + 0.2159 0.0458 -0.0837 + -0.0676 0.1953 0.0669 + 0.0021 -0.0877 0.0087 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4003 0.2432 -0.2735 + 0.2432 0.0324 -0.2630 + -0.2735 -0.2630 0.3680 + +Total spin-spin coupling tensor J (Hz): + 5.9050 0.7329 -0.6906 + 0.5645 5.4922 -0.3743 + -0.6104 -0.4948 5.5504 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -2.349 -1.535 3.461 iso= -0.141 + J[19,20](PSO) 2.071 1.126 -2.693 iso= 0.168 + J[19,20](FC) 5.482 5.482 5.482 iso= 5.482 + J[19,20](SD) 0.184 0.054 0.182 iso= 0.140 + J[19,20](SD/FC) -0.381 -0.036 0.417 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) 5.007 5.091 6.850 iso= 5.649 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6658 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2590 4.3511 -0.7976 + 1.2118 0.5057 -0.2358 + 2.5223 4.1761 -2.4009 +Paramagnetic contribution to J (Hz): + 0.4662 -3.7983 0.9529 + -0.7050 -0.3256 0.4131 + -2.3340 -4.0454 2.0586 +Fermi-contact contribution to J (Hz): + 2.2300 0.0000 0.0000 + 0.0000 2.2300 0.0000 + 0.0000 0.0000 2.2300 +Spin-dipolar contribution to J (Hz): + 0.0565 0.1155 0.0271 + -0.0152 0.0048 -0.1377 + 0.0540 0.0484 0.0467 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.8095 -0.0001 -0.1802 + -0.0001 0.7015 0.1073 + -0.1802 0.1073 0.1080 + +Total spin-spin coupling tensor J (Hz): + 1.6842 0.6682 0.0023 + 0.4915 3.1164 0.1469 + 0.0622 0.2863 2.0425 + + Diagonalized JT*J matrix: + + J[19,21](DSO) -1.859 -2.907 2.612 iso= -0.718 + J[19,21](PSO) 1.754 2.519 -2.074 iso= 0.733 + J[19,21](FC) 2.230 2.230 2.230 iso= 2.230 + J[19,21](SD) 0.028 0.049 0.031 iso= 0.036 + J[19,21](SD/FC) -0.677 0.120 0.557 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) 1.476 2.011 3.356 iso= 2.281 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7653 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.2220 1.0230 0.6334 + -2.5650 -1.7965 3.3635 + -7.4270 9.9977 3.4636 +Paramagnetic contribution to J (Hz): + 5.5421 -1.6368 -0.8251 + 1.6975 1.7673 -1.8633 + 6.7261 -8.1223 -1.8835 +Fermi-contact contribution to J (Hz): + -19.3590 0.0000 0.0000 + 0.0000 -19.3590 0.0000 + 0.0000 0.0000 -19.3590 +Spin-dipolar contribution to J (Hz): + 0.4911 -0.3366 0.5868 + -0.6319 0.1988 -0.0206 + -0.0688 0.4451 0.6483 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3943 2.7408 -1.5636 + 2.7408 1.4058 -1.1928 + -1.5636 -1.1928 -1.0116 + +Total spin-spin coupling tensor J (Hz): + -19.9421 1.7904 -1.1685 + 1.2414 -17.7836 0.2868 + -2.3333 1.1277 -18.1421 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -4.996 8.347 -7.906 iso= -1.518 + J[20,21](PSO) 3.732 -5.639 7.333 iso= 1.809 + J[20,21](FC) -19.359 -19.359 -19.359 iso= -19.359 + J[20,21](SD) -0.249 0.692 0.895 iso= 0.446 + J[20,21](SD/FC) 3.967 -1.291 -2.676 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) -16.905 -17.249 -21.713 iso= -18.623 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4272 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0549 2.2915 -0.2259 + -0.0332 0.4123 -0.0647 + 0.2464 -0.2622 -1.2491 +Paramagnetic contribution to J (Hz): + 1.0553 -2.1742 0.1969 + 0.1228 -0.3773 0.0022 + -0.2654 0.2260 1.1870 +Fermi-contact contribution to J (Hz): + 0.1435 0.0000 0.0000 + 0.0000 0.1435 0.0000 + 0.0000 0.0000 0.1435 +Spin-dipolar contribution to J (Hz): + -0.0144 -0.0146 -0.0204 + 0.0173 0.0166 -0.0098 + -0.0183 0.0070 0.0416 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0016 -0.0018 0.0500 + -0.0018 0.0320 0.0738 + 0.0500 0.0738 -0.0336 + +Total spin-spin coupling tensor J (Hz): + 0.1311 0.1009 0.0006 + 0.1050 0.2271 0.0015 + 0.0127 0.0446 0.0894 + + Diagonalized JT*J matrix: + + J[20,22](DSO) -1.552 -1.331 0.991 iso= -0.631 + J[20,22](PSO) 1.474 1.270 -0.879 iso= 0.622 + J[20,22](FC) 0.143 0.143 0.143 iso= 0.143 + J[20,22](SD) -0.011 0.047 0.008 iso= 0.015 + J[20,22](SD/FC) 0.009 -0.040 0.031 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,22](Total) 0.064 0.089 0.295 iso= 0.149 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7250 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6574 1.2159 0.0025 + -0.6106 0.6050 0.1729 + -0.0478 -2.6542 0.6172 +Paramagnetic contribution to J (Hz): + 0.5916 -1.0939 -0.0734 + 0.7075 -0.5808 -0.3433 + -0.0408 2.4985 -0.6047 +Fermi-contact contribution to J (Hz): + 0.1086 0.0000 0.0000 + 0.0000 0.1086 0.0000 + 0.0000 0.0000 0.1086 +Spin-dipolar contribution to J (Hz): + 0.0214 0.0051 -0.0207 + -0.0040 0.0276 0.0327 + -0.0313 -0.0213 -0.0036 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1042 -0.0273 0.0187 + -0.0273 0.0704 -0.0614 + 0.0187 -0.0614 0.0339 + +Total spin-spin coupling tensor J (Hz): + -0.0400 0.0998 -0.0729 + 0.0656 0.2307 -0.1992 + -0.1011 -0.2384 0.1513 + + Diagonalized JT*J matrix: + + J[20,23](DSO) -0.652 -0.565 1.782 iso= 0.188 + J[20,23](PSO) 0.510 0.454 -1.557 iso= -0.198 + J[20,23](FC) 0.109 0.109 0.109 iso= 0.109 + J[20,23](SD) 0.020 0.006 0.019 iso= 0.015 + J[20,23](SD/FC) -0.013 -0.076 0.089 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,23](Total) -0.027 -0.072 0.441 iso= 0.114 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5410 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6817 1.1077 -2.0067 + 0.2550 -0.6034 -1.2601 + 0.0710 -0.1275 -0.6372 +Paramagnetic contribution to J (Hz): + 0.7008 -1.0306 1.9281 + -0.1601 0.6055 1.2015 + -0.1300 0.0825 0.6280 +Fermi-contact contribution to J (Hz): + 0.0062 0.0000 0.0000 + 0.0000 0.0062 0.0000 + 0.0000 0.0000 0.0062 +Spin-dipolar contribution to J (Hz): + -0.0157 -0.0044 -0.0095 + -0.0140 -0.0031 0.0487 + 0.0059 -0.0061 -0.0363 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0001 -0.0074 -0.0094 + -0.0074 -0.0010 -0.0081 + -0.0094 -0.0081 0.0011 + +Total spin-spin coupling tensor J (Hz): + 0.0094 0.0653 -0.0976 + 0.0736 0.0043 -0.0180 + -0.0626 -0.0593 -0.0381 + + Diagonalized JT*J matrix: + + J[21,22](DSO) -1.193 -1.603 0.874 iso= -0.641 + J[21,22](PSO) 1.127 1.548 -0.741 iso= 0.645 + J[21,22](FC) 0.006 0.006 0.006 iso= 0.006 + J[21,22](SD) 0.009 -0.025 -0.040 iso= -0.018 + J[21,22](SD/FC) 0.005 -0.012 0.007 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,22](Total) -0.047 -0.085 0.107 iso= -0.008 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4073 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9688 0.3434 -1.2754 + -0.3301 -1.7847 -0.4962 + -0.4366 -1.0624 0.9162 +Paramagnetic contribution to J (Hz): + 1.9314 -0.2956 1.1764 + 0.3708 1.7346 0.4202 + 0.3534 0.9978 -0.8228 +Fermi-contact contribution to J (Hz): + -0.0150 0.0000 0.0000 + 0.0000 -0.0150 0.0000 + 0.0000 0.0000 -0.0150 +Spin-dipolar contribution to J (Hz): + 0.0020 0.0127 0.0019 + -0.0271 -0.0310 -0.0196 + 0.0387 0.0209 -0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0952 -0.0934 0.0379 + -0.0934 -0.0355 0.0192 + 0.0379 0.0192 0.1308 + +Total spin-spin coupling tensor J (Hz): + -0.1455 -0.0330 -0.0592 + -0.0798 -0.1316 -0.0764 + -0.0065 -0.0244 0.2062 + + Diagonalized JT*J matrix: + + J[21,23](DSO) -1.861 0.024 -1.000 iso= -0.946 + J[21,23](PSO) 1.774 0.110 0.959 iso= 0.948 + J[21,23](FC) -0.015 -0.015 -0.015 iso= -0.015 + J[21,23](SD) -0.013 -0.029 0.009 iso= -0.011 + J[21,23](SD/FC) 0.031 -0.111 0.080 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,23](Total) -0.083 -0.021 0.033 iso= -0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8797 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.0378 1.9142 2.1736 + 4.1603 -3.8805 2.3602 + 10.3401 6.4820 -2.0276 +Paramagnetic contribution to J (Hz): + 4.5512 -0.9298 -1.7901 + -2.8701 3.5285 -1.5420 + -8.8450 -5.1034 3.0695 +Fermi-contact contribution to J (Hz): + 3.0142 0.0000 0.0000 + 0.0000 3.0142 0.0000 + 0.0000 0.0000 3.0142 +Spin-dipolar contribution to J (Hz): + 0.4749 0.0320 -1.0742 + 0.5164 -0.0068 -0.3393 + 0.6893 0.5508 0.5630 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.8498 -1.9625 0.9549 + -1.9625 2.3244 -0.9043 + 0.9549 -0.9043 -1.4747 + +Total spin-spin coupling tensor J (Hz): + 3.1528 -0.9462 0.2641 + -0.1559 4.9797 -0.4253 + 3.1393 1.0251 3.1444 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -8.496 -5.846 4.396 iso= -3.315 + J[22,23](PSO) 8.498 4.862 -2.211 iso= 3.716 + J[22,23](FC) 3.014 3.014 3.014 iso= 3.014 + J[22,23](SD) 0.716 -0.130 0.445 iso= 0.344 + J[22,23](SD/FC) -2.179 3.232 -1.053 iso= -0.000 + --------------- --------------- --------------- --------------- + J[22,23](Total) 1.554 5.133 4.590 iso= 3.759 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 10.611 -0.182 -0.222 0.046 0.000 + 11 H 10.611 0.000 2.732 12.858 -0.282 0.036 + 12 H -0.182 2.732 0.000 -12.342 4.857 -0.608 + 13 H -0.222 12.858 -12.342 0.000 10.805 -0.528 + 14 H 0.046 -0.282 4.857 10.805 0.000 3.748 + 15 H 0.000 0.036 -0.608 -0.528 3.748 0.000 + 16 H -0.002 0.087 -0.100 -0.272 -2.946 18.383 + 17 H 0.000 0.000 0.015 -0.040 -3.207 11.073 + 18 H 0.000 0.040 1.617 -0.488 2.258 -0.163 + 19 H 0.000 -0.575 0.000 0.117 -3.656 0.046 + 20 H -0.230 5.403 1.802 -0.066 3.518 0.000 + 21 H -0.179 11.100 -0.542 -0.282 6.588 0.000 + 22 H 10.264 -0.056 0.255 0.043 0.000 0.000 + 23 H 17.654 -0.435 0.122 0.089 0.016 0.000 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H -0.002 0.000 0.000 0.000 -0.230 -0.179 + 11 H 0.087 0.000 0.040 -0.575 5.403 11.100 + 12 H -0.100 0.015 1.617 0.000 1.802 -0.542 + 13 H -0.272 -0.040 -0.488 0.117 -0.066 -0.282 + 14 H -2.946 -3.207 2.258 -3.656 3.518 6.588 + 15 H 18.383 11.073 -0.163 0.046 0.000 0.000 + 16 H 0.000 2.968 0.030 0.000 0.000 0.051 + 17 H 2.968 0.000 0.064 0.000 0.000 0.000 + 18 H 0.030 0.064 0.000 10.401 -1.786 -3.250 + 19 H 0.000 0.000 10.401 0.000 5.649 2.281 + 20 H 0.000 0.000 -1.786 5.649 0.000 -18.623 + 21 H 0.051 0.000 -3.250 2.281 -18.623 0.000 + 22 H 0.000 0.000 0.000 0.000 0.149 -0.008 + 23 H 0.000 0.000 0.000 0.000 0.114 -0.024 + 22 H 23 H + 10 H 10.264 17.654 + 11 H -0.056 -0.435 + 12 H 0.255 0.122 + 13 H 0.043 0.089 + 14 H 0.000 0.016 + 15 H 0.000 0.000 + 16 H 0.000 0.000 + 17 H 0.000 0.000 + 18 H 0.000 0.000 + 19 H 0.000 0.000 + 20 H 0.149 0.114 + 21 H -0.008 -0.024 + 22 H 0.000 3.759 + 23 H 3.759 0.000 + +NMR spin-spin coupling calculation done in 9.2 sec + +Maximum memory used throughout the entire PROP-calculation: 221.2 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 ... 280.180 sec (= 4.670 min) +Startup calculation ... 7.993 sec (= 0.133 min) 2.9 % +SCF iterations ... 97.891 sec (= 1.632 min) 34.9 % +Property integrals ... 10.394 sec (= 0.173 min) 3.7 % +SCF Response ... 153.538 sec (= 2.559 min) 54.8 % +Property calculations ... 10.363 sec (= 0.173 min) 3.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 41 seconds 20 msec