From 5320ed5f4303abd39c2a5c03768a87e52f7e117f Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 14:33:53 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,18}" hochladen --- Butadien/p_{0,18}/orca_nmr.out | 3033 ++++++++++++++ Butadien/p_{0,18}/orca_opt.out | 6664 +++++++++++++++++++++++++++++++ Butadien/p_{0,18}/orca_sscc.out | 4673 ++++++++++++++++++++++ 3 files changed, 14370 insertions(+) create mode 100644 Butadien/p_{0,18}/orca_nmr.out create mode 100644 Butadien/p_{0,18}/orca_opt.out create mode 100644 Butadien/p_{0,18}/orca_sscc.out diff --git a/Butadien/p_{0,18}/orca_nmr.out b/Butadien/p_{0,18}/orca_nmr.out new file mode 100644 index 0000000..90c9cda --- /dev/null +++ b/Butadien/p_{0,18}/orca_nmr.out @@ -0,0 +1,3033 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 14:24:48 2026 + * Host name: algochem-pc1 + * Process ID: 79126 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,18} + *********************************** + + + +*************************************** +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 -2.449462 -0.245890 0.168706 + C -1.488406 0.889737 0.381353 + C -0.232767 0.766684 -0.538035 + C 0.762823 1.843459 -0.179561 + C 2.059479 1.600374 0.115023 + C 2.597026 0.238558 0.088859 + C 1.812931 -0.814414 -0.233108 + C 0.346520 -0.696656 -0.571932 + C -0.474623 -1.684481 0.315587 + C -1.955313 -1.500457 0.135971 + H -3.525952 -0.045412 0.043225 + H -1.968950 1.875952 0.220062 + H -1.137631 0.887283 1.439949 + H -0.600671 0.996076 -1.562768 + H 0.372707 2.875073 -0.147562 + H 2.732379 2.431219 0.379359 + H 3.658987 0.082470 0.335503 + H 2.233357 -1.834538 -0.241286 + H 0.224236 -1.072003 -1.612240 + H -0.156501 -2.724600 0.100073 + H -0.201658 -1.493551 1.379913 + H -2.608511 -2.374881 -0.017091 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.628812 -0.464665 0.318808 + 1 C 6.0000 0 12.011 -2.812680 1.681359 0.720653 + 2 C 6.0000 0 12.011 -0.439866 1.448823 -1.016739 + 3 C 6.0000 0 12.011 1.441527 3.483633 -0.339321 + 4 C 6.0000 0 12.011 3.891851 3.024269 0.217362 + 5 C 6.0000 0 12.011 4.907668 0.450809 0.167919 + 6 C 6.0000 0 12.011 3.425943 -1.539019 -0.440510 + 7 C 6.0000 0 12.011 0.654828 -1.316489 -1.080795 + 8 C 6.0000 0 12.011 -0.896907 -3.183208 0.596373 + 9 C 6.0000 0 12.011 -3.695006 -2.835453 0.256948 + 10 H 1.0000 0 1.008 -6.663084 -0.085816 0.081683 + 11 H 1.0000 0 1.008 -3.720776 3.545036 0.415857 + 12 H 1.0000 0 1.008 -2.149811 1.676722 2.721109 + 13 H 1.0000 0 1.008 -1.135104 1.882311 -2.953204 + 14 H 1.0000 0 1.008 0.704314 5.433101 -0.278852 + 15 H 1.0000 0 1.008 5.163448 4.594338 0.716885 + 16 H 1.0000 0 1.008 6.914483 0.155846 0.634009 + 17 H 1.0000 0 1.008 4.220433 -3.466774 -0.455964 + 18 H 1.0000 0 1.008 0.423745 -2.025792 -3.046692 + 19 H 1.0000 0 1.008 -0.295744 -5.148748 0.189111 + 20 H 1.0000 0 1.008 -0.381078 -2.822402 2.607658 + 21 H 1.0000 0 1.008 -4.929371 -4.487875 -0.032297 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502829353211 0.00000000 0.00000000 + C 2 1 0 1.561103979136 111.80620704 0.00000000 + C 3 2 1 1.509684555595 109.53397024 186.07633488 + C 4 3 2 1.351734749356 123.78520219 127.00471717 + C 5 4 3 1.464303298487 121.03048778 0.71666188 + C 6 5 4 1.351746185827 121.04867792 0.12994447 + C 7 6 5 1.509645610884 123.78955595 359.29467923 + C 8 7 6 1.561334055363 109.50755403 232.50837190 + C 1 2 3 1.348774692792 118.16556483 47.05605604 + H 1 2 3 1.102164974015 120.21589171 227.12052916 + H 2 1 3 1.108854070129 111.98491934 123.25270378 + H 2 1 3 1.115201602383 109.49958933 240.58231158 + H 3 2 1 1.112677744978 105.08112243 71.62320121 + H 4 3 2 1.103377485022 116.14067842 308.13725898 + H 5 4 3 1.101349783185 120.18044171 180.65441205 + H 6 5 4 1.101343675698 118.80158825 180.01851483 + H 7 6 5 1.103393799392 120.06154063 180.40208902 + H 8 7 6 1.112690200338 106.87460550 119.18191812 + H 9 8 7 1.108826147437 109.39669567 298.12604147 + H 9 8 7 1.115237190198 107.78501871 52.96576755 + H 10 1 2 1.102140161152 121.61500176 180.03658299 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839935903588 0.00000000 0.00000000 + C 2 1 0 2.950058987142 111.80620704 0.00000000 + C 3 2 1 2.852890358684 109.53397024 186.07633488 + C 4 3 2 2.554408481988 123.78520219 127.00471717 + C 5 4 3 2.767132211139 121.03048778 0.71666188 + C 6 5 4 2.554430093786 121.04867792 0.12994447 + C 7 6 5 2.852816763847 123.78955595 359.29467923 + C 8 7 6 2.950493768200 109.50755403 232.50837190 + C 1 2 3 2.548814785740 118.16556483 47.05605604 + H 1 2 3 2.082789955288 120.21589171 227.12052916 + H 2 1 3 2.095430515028 111.98491934 123.25270378 + H 2 1 3 2.107425612613 109.49958933 240.58231158 + H 3 2 1 2.102656213317 105.08112243 71.62320121 + H 4 3 2 2.085081269026 116.14067842 308.13725898 + H 5 4 3 2.081249467873 120.18044171 180.65441205 + H 6 5 4 2.081237926396 118.80158825 180.01851483 + H 7 6 5 2.085112098717 120.06154063 180.40208902 + H 8 7 6 2.102679750537 106.87460550 119.18191812 + H 9 8 7 2.095377748788 109.39669567 298.12604147 + H 9 8 7 2.107492863838 107.78501871 52.96576755 + H 10 1 2 2.082743065773 121.61500176 180.03658299 + +--------------------- +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 +--------------------------------- +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 +--------------------------------- +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 +---------------------------------- +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 +--------------------------------- +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 + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 1116 +Number of shells ... 332 +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 ... 4904 + # of shells in Aux-J ... 1144 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4904 + # of shells in Aux-JK ... 1144 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4904 + # of shells in Aux-C ... 1144 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 332 + => 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 ... 55278 +Shell pairs after pre-screening ... 45205 +Total number of primitive shell pairs ... 138162 +Primitive shell pairs kept ... 82162 + la=0 lb=0: 4395 shell pairs + la=1 lb=0: 10706 shell pairs + la=1 lb=1: 6309 shell pairs + la=2 lb=0: 5445 shell pairs + la=2 lb=1: 6388 shell pairs + la=2 lb=2: 1671 shell pairs + la=3 lb=0: 2647 shell pairs + la=3 lb=1: 3009 shell pairs + la=3 lb=2: 1560 shell pairs + la=3 lb=3: 381 shell pairs + la=4 lb=0: 867 shell pairs + la=4 lb=1: 1012 shell pairs + la=4 lb=2: 526 shell pairs + la=4 lb=3: 242 shell pairs + la=4 lb=4: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 1116 fit in memory +:Max Core in MB = 4096.00 + MB in use = 64.87 + MB left = 4031.13 + MB needed = 19.02 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.636858887622 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.761e-06 +Time for diagonalization ... 0.130 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.082 sec +Total time needed ... 0.221 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 ... 102574 +Total number of batches ... 1615 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4662 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 5.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 117.1 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 .... 4904 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 72 + Basis Dimension Dim .... 1116 + Nuclear Repulsion ENuc .... 502.6368588876 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 ( 0.4 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.7 sec) + promolecular density results + # of electrons = 71.993957398 + EX = -54.616728125 + EC = -2.371983097 + EX+EC = -56.988711222 +Transforming the Hamiltonian ... done ( 0.3 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 2.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 3.0 sec +Maximum memory used throughout the entire GUESS-calculation: 112.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -388.2254828779661580 0.00e+00 1.22e-03 4.79e-02 1.43e-01 0.700 8.7 + 2 -388.3383802964931988 -1.13e-01 9.24e-04 3.71e-02 6.92e-02 0.700 9.6 + ***Turning on AO-DIIS*** + 3 -388.3808441566233682 -4.25e-02 5.03e-04 9.73e-03 2.40e-02 0.700 10.7 + 4 -388.4056853609194491 -2.48e-02 1.16e-03 2.58e-02 1.46e-02 0.000 8.2 + 5 -388.4608664206310209 -5.52e-02 1.76e-04 6.07e-03 4.73e-03 0.000 8.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -388.4612843294279969 -4.18e-04 8.92e-05 2.62e-03 1.04e-03 7.8 + *** Restarting incremental Fock matrix formation *** + 7 -388.4613095596548078 -2.52e-05 1.17e-04 3.70e-03 2.11e-04 8.3 + 8 -388.4613118647786791 -2.31e-06 3.64e-05 1.17e-03 3.23e-04 7.5 + 9 -388.4613123365970182 -4.72e-07 3.36e-05 1.05e-03 3.08e-04 6.8 + 10 -388.4613131519338936 -8.15e-07 8.84e-06 2.49e-04 6.97e-05 6.2 + 11 -388.4613134710465943 -3.19e-07 1.09e-05 3.32e-04 2.49e-05 5.7 + 12 -388.4613135501619468 -7.91e-08 6.34e-06 3.78e-04 9.23e-06 5.3 + 13 -388.4613134354686395 1.15e-07 4.34e-06 2.40e-04 8.40e-06 6.3 + 14 -388.4613136817317240 -2.46e-07 9.28e-06 5.24e-04 5.18e-06 6.1 + 15 -388.4613136839222420 -2.19e-09 3.47e-06 1.42e-04 9.86e-06 7.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -388.46131351665150 Eh -10570.56974 eV + +Components: +Nuclear Repulsion : 502.63685888762183 Eh 13677.44428 eV +Electronic Energy : -891.09817240427333 Eh -24248.01402 eV +One Electron Energy: -1519.05494724424693 Eh -41335.58658 eV +Two Electron Energy: 627.95677483997360 Eh 17087.57256 eV + +Virial components: +Potential Energy : -774.75811648872593 Eh -21082.24015 eV +Kinetic Energy : 386.29680297207443 Eh 10511.67041 eV +Virial Ratio : 2.00560323183605 + +DFT components: +N(Alpha) : 35.999977551338 electrons +N(Beta) : 35.999977551338 electrons +N(Total) : 71.999955102675 electrons +E(X) : -56.444195004356 Eh +E(C) : -2.370387345904 Eh +E(XC) : -58.814582350260 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.1905e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4193e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.4702e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0381e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.8622e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.7234e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.004087 -272.2251 + 1 2.0000 -10.004009 -272.2229 + 2 2.0000 -9.995276 -271.9853 + 3 2.0000 -9.995241 -271.9843 + 4 2.0000 -9.989234 -271.8209 + 5 2.0000 -9.989203 -271.8200 + 6 2.0000 -9.987611 -271.7767 + 7 2.0000 -9.987394 -271.7708 + 8 2.0000 -9.986054 -271.7343 + 9 2.0000 -9.985453 -271.7180 + 10 2.0000 -0.792304 -21.5597 + 11 2.0000 -0.745498 -20.2860 + 12 2.0000 -0.708835 -19.2884 + 13 2.0000 -0.678033 -18.4502 + 14 2.0000 -0.654247 -17.8030 + 15 2.0000 -0.577558 -15.7162 + 16 2.0000 -0.553173 -15.0526 + 17 2.0000 -0.540836 -14.7169 + 18 2.0000 -0.467942 -12.7333 + 19 2.0000 -0.463498 -12.6124 + 20 2.0000 -0.447192 -12.1687 + 21 2.0000 -0.428623 -11.6634 + 22 2.0000 -0.413128 -11.2418 + 23 2.0000 -0.377526 -10.2730 + 24 2.0000 -0.376181 -10.2364 + 25 2.0000 -0.371234 -10.1018 + 26 2.0000 -0.349586 -9.5127 + 27 2.0000 -0.337918 -9.1952 + 28 2.0000 -0.332280 -9.0418 + 29 2.0000 -0.313402 -8.5281 + 30 2.0000 -0.306963 -8.3529 + 31 2.0000 -0.281147 -7.6504 + 32 2.0000 -0.274699 -7.4749 + 33 2.0000 -0.271805 -7.3962 + 34 2.0000 -0.217678 -5.9233 + 35 2.0000 -0.185836 -5.0569 + 36 0.0000 -0.061955 -1.6859 + 37 0.0000 -0.023744 -0.6461 + 38 0.0000 -0.007886 -0.2146 + 39 0.0000 0.009762 0.2656 + 40 0.0000 0.009866 0.2685 + 41 0.0000 0.013492 0.3671 + 42 0.0000 0.027902 0.7593 + 43 0.0000 0.033445 0.9101 + 44 0.0000 0.037746 1.0271 + 45 0.0000 0.044980 1.2240 + 46 0.0000 0.049991 1.3603 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.171238 + 1 C : -0.186253 + 2 C : -0.044732 + 3 C : -0.192343 + 4 C : -0.115158 + 5 C : -0.113354 + 6 C : -0.192474 + 7 C : -0.044313 + 8 C : -0.186428 + 9 C : -0.168113 + 10 H : 0.096286 + 11 H : 0.125221 + 12 H : 0.135658 + 13 H : 0.120356 + 14 H : 0.110202 + 15 H : 0.120484 + 16 H : 0.120235 + 17 H : 0.109294 + 18 H : 0.119785 + 19 H : 0.125757 + 20 H : 0.135394 + 21 H : 0.095735 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.256973 s : 3.256973 + pz : 0.966062 p : 2.818568 + px : 0.978156 + py : 0.874350 + dz2 : 0.005478 d : 0.086615 + dxz : 0.007004 + dyz : 0.020670 + dx2y2 : 0.038188 + dxy : 0.015274 + f0 : 0.000990 f : 0.008498 + f+1 : 0.000902 + f-1 : 0.000834 + f+2 : 0.000493 + f-2 : 0.001035 + f+3 : 0.001714 + f-3 : 0.002528 + g0 : 0.000024 g : 0.000584 + g+1 : 0.000020 + g-1 : 0.000063 + g+2 : 0.000039 + g-2 : 0.000042 + g+3 : 0.000072 + g-3 : 0.000023 + g+4 : 0.000152 + g-4 : 0.000150 + + 1 C s : 3.251778 s : 3.251778 + pz : 1.015653 p : 2.815943 + px : 0.859498 + py : 0.940792 + dz2 : 0.034577 d : 0.110796 + dxz : 0.015486 + dyz : 0.011261 + dx2y2 : 0.024560 + dxy : 0.024913 + f0 : 0.000845 f : 0.007276 + f+1 : 0.001208 + f-1 : 0.000653 + f+2 : 0.000903 + f-2 : 0.001116 + f+3 : 0.001165 + f-3 : 0.001387 + g0 : 0.000051 g : 0.000460 + g+1 : 0.000090 + g-1 : 0.000023 + g+2 : 0.000030 + g-2 : 0.000045 + g+3 : 0.000049 + g-3 : 0.000027 + g+4 : 0.000059 + g-4 : 0.000085 + + 2 C s : 3.392702 s : 3.392702 + pz : 0.939569 p : 2.534348 + px : 0.812213 + py : 0.782566 + dz2 : 0.029710 d : 0.108443 + dxz : 0.018584 + dyz : 0.024718 + dx2y2 : 0.019405 + dxy : 0.016026 + f0 : 0.001065 f : 0.008739 + f+1 : 0.001376 + f-1 : 0.000824 + f+2 : 0.000979 + f-2 : 0.001268 + f+3 : 0.001314 + f-3 : 0.001912 + g0 : 0.000044 g : 0.000500 + g+1 : 0.000078 + g-1 : 0.000035 + g+2 : 0.000034 + g-2 : 0.000052 + g+3 : 0.000056 + g-3 : 0.000041 + g+4 : 0.000083 + g-4 : 0.000078 + + 3 C s : 3.267739 s : 3.267739 + pz : 0.964707 p : 2.830014 + px : 0.874607 + py : 0.990701 + dz2 : 0.011254 d : 0.085499 + dxz : 0.023551 + dyz : 0.005570 + dx2y2 : 0.028470 + dxy : 0.016654 + f0 : 0.000786 f : 0.008517 + f+1 : 0.001190 + f-1 : 0.000837 + f+2 : 0.000849 + f-2 : 0.000854 + f+3 : 0.001859 + f-3 : 0.002142 + g0 : 0.000039 g : 0.000574 + g+1 : 0.000047 + g-1 : 0.000012 + g+2 : 0.000057 + g-2 : 0.000037 + g+3 : 0.000066 + g-3 : 0.000043 + g+4 : 0.000121 + g-4 : 0.000151 + + 4 C s : 3.200115 s : 3.200115 + pz : 0.958283 p : 2.827573 + px : 0.919765 + py : 0.949525 + dz2 : 0.005970 d : 0.078371 + dxz : 0.015639 + dyz : 0.016326 + dx2y2 : 0.011984 + dxy : 0.028452 + f0 : 0.001098 f : 0.008497 + f+1 : 0.001000 + f-1 : 0.000715 + f+2 : 0.001154 + f-2 : 0.000592 + f+3 : 0.001728 + f-3 : 0.002210 + g0 : 0.000032 g : 0.000602 + g+1 : 0.000043 + g-1 : 0.000030 + g+2 : 0.000060 + g-2 : 0.000025 + g+3 : 0.000085 + g-3 : 0.000036 + g+4 : 0.000154 + g-4 : 0.000138 + + 5 C s : 3.200051 s : 3.200051 + pz : 0.957783 p : 2.826301 + px : 0.993424 + py : 0.875094 + dz2 : 0.006356 d : 0.077906 + dxz : 0.007912 + dyz : 0.023521 + dx2y2 : 0.027757 + dxy : 0.012361 + f0 : 0.001063 f : 0.008493 + f+1 : 0.000804 + f-1 : 0.000956 + f+2 : 0.000625 + f-2 : 0.001141 + f+3 : 0.001448 + f-3 : 0.002456 + g0 : 0.000033 g : 0.000602 + g+1 : 0.000026 + g-1 : 0.000045 + g+2 : 0.000024 + g-2 : 0.000063 + g+3 : 0.000094 + g-3 : 0.000027 + g+4 : 0.000150 + g-4 : 0.000140 + + 6 C s : 3.266824 s : 3.266824 + pz : 0.964073 p : 2.830672 + px : 0.889475 + py : 0.977124 + dz2 : 0.011533 d : 0.085891 + dxz : 0.018207 + dyz : 0.011017 + dx2y2 : 0.018425 + dxy : 0.026709 + f0 : 0.000768 f : 0.008514 + f+1 : 0.001101 + f-1 : 0.000944 + f+2 : 0.000861 + f-2 : 0.000856 + f+3 : 0.001603 + f-3 : 0.002380 + g0 : 0.000041 g : 0.000574 + g+1 : 0.000029 + g-1 : 0.000028 + g+2 : 0.000036 + g-2 : 0.000061 + g+3 : 0.000084 + g-3 : 0.000026 + g+4 : 0.000119 + g-4 : 0.000150 + + 7 C s : 3.395019 s : 3.395019 + pz : 0.944567 p : 2.532615 + px : 0.757182 + py : 0.830867 + dz2 : 0.030520 d : 0.107444 + dxz : 0.017059 + dyz : 0.024902 + dx2y2 : 0.015619 + dxy : 0.019344 + f0 : 0.001077 f : 0.008735 + f+1 : 0.001077 + f-1 : 0.001090 + f+2 : 0.001262 + f-2 : 0.000959 + f+3 : 0.001202 + f-3 : 0.002069 + g0 : 0.000048 g : 0.000500 + g+1 : 0.000042 + g-1 : 0.000071 + g+2 : 0.000047 + g-2 : 0.000032 + g+3 : 0.000063 + g-3 : 0.000032 + g+4 : 0.000085 + g-4 : 0.000080 + + 8 C s : 3.251756 s : 3.251756 + pz : 1.020001 p : 2.816187 + px : 0.846705 + py : 0.949481 + dz2 : 0.034390 d : 0.110755 + dxz : 0.018855 + dyz : 0.008551 + dx2y2 : 0.026371 + dxy : 0.022588 + f0 : 0.000863 f : 0.007270 + f+1 : 0.001055 + f-1 : 0.000738 + f+2 : 0.001105 + f-2 : 0.000912 + f+3 : 0.001102 + f-3 : 0.001496 + g0 : 0.000051 g : 0.000460 + g+1 : 0.000067 + g-1 : 0.000048 + g+2 : 0.000042 + g-2 : 0.000028 + g+3 : 0.000046 + g-3 : 0.000030 + g+4 : 0.000062 + g-4 : 0.000085 + + 9 C s : 3.255238 s : 3.255238 + pz : 0.966139 p : 2.817463 + px : 0.932167 + py : 0.919157 + dz2 : 0.004997 d : 0.086348 + dxz : 0.015110 + dyz : 0.013220 + dx2y2 : 0.014436 + dxy : 0.038585 + f0 : 0.001015 f : 0.008479 + f+1 : 0.000824 + f-1 : 0.000859 + f+2 : 0.001089 + f-2 : 0.000446 + f+3 : 0.001675 + f-3 : 0.002570 + g0 : 0.000023 g : 0.000583 + g+1 : 0.000028 + g-1 : 0.000056 + g+2 : 0.000043 + g-2 : 0.000036 + g+3 : 0.000079 + g-3 : 0.000016 + g+4 : 0.000157 + g-4 : 0.000145 + + 10 H s : 0.854521 s : 0.854521 + pz : 0.018076 p : 0.044413 + px : 0.016929 + py : 0.009408 + dz2 : 0.000602 d : 0.004702 + dxz : 0.001230 + dyz : 0.000114 + dx2y2 : 0.001398 + dxy : 0.001356 + f0 : 0.000003 f : 0.000079 + f+1 : 0.000028 + f-1 : 0.000001 + f+2 : 0.000003 + f-2 : 0.000001 + f+3 : 0.000037 + f-3 : 0.000007 + + 11 H s : 0.827767 s : 0.827767 + pz : 0.013725 p : 0.041247 + px : 0.013939 + py : 0.013582 + dz2 : 0.000708 d : 0.005679 + dxz : 0.000484 + dyz : 0.001203 + dx2y2 : 0.001672 + dxy : 0.001612 + f0 : 0.000004 f : 0.000087 + f+1 : 0.000006 + f-1 : 0.000021 + f+2 : 0.000001 + f-2 : 0.000005 + f+3 : 0.000047 + f-3 : 0.000003 + + 12 H s : 0.814077 s : 0.814077 + pz : 0.015249 p : 0.044736 + px : 0.013714 + py : 0.015773 + dz2 : 0.001724 d : 0.005444 + dxz : 0.001645 + dyz : 0.001449 + dx2y2 : 0.000156 + dxy : 0.000470 + f0 : 0.000042 f : 0.000085 + f+1 : 0.000038 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.820144 s : 0.820144 + pz : 0.016313 p : 0.052780 + px : 0.018713 + py : 0.017754 + dz2 : 0.001976 d : 0.006634 + dxz : 0.002018 + dyz : 0.001652 + dx2y2 : 0.000382 + dxy : 0.000607 + f0 : 0.000027 f : 0.000086 + f+1 : 0.000037 + f-1 : 0.000013 + f+2 : 0.000001 + f-2 : 0.000007 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.840144 s : 0.840144 + pz : 0.017311 p : 0.044719 + px : 0.010760 + py : 0.016648 + dz2 : 0.000599 d : 0.004853 + dxz : 0.000266 + dyz : 0.001099 + dx2y2 : 0.001576 + dxy : 0.001313 + f0 : 0.000001 f : 0.000082 + f+1 : 0.000004 + f-1 : 0.000029 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000039 + f-3 : 0.000009 + + 15 H s : 0.828614 s : 0.828614 + pz : 0.017284 p : 0.045915 + px : 0.012534 + py : 0.016096 + dz2 : 0.000703 d : 0.004908 + dxz : 0.000633 + dyz : 0.000770 + dx2y2 : 0.001499 + dxy : 0.001303 + f0 : 0.000010 f : 0.000079 + f+1 : 0.000007 + f-1 : 0.000010 + f+2 : -0.000000 + f-2 : 0.000015 + f+3 : 0.000036 + f-3 : 0.000003 + + 16 H s : 0.828831 s : 0.828831 + pz : 0.017209 p : 0.045943 + px : 0.018382 + py : 0.010352 + dz2 : 0.000702 d : 0.004912 + dxz : 0.001265 + dyz : 0.000117 + dx2y2 : 0.001292 + dxy : 0.001536 + f0 : 0.000009 f : 0.000079 + f+1 : 0.000018 + f-1 : 0.000000 + f+2 : 0.000012 + f-2 : 0.000000 + f+3 : 0.000036 + f-3 : 0.000004 + + 17 H s : 0.840852 s : 0.840852 + pz : 0.017275 p : 0.044907 + px : 0.012048 + py : 0.015584 + dz2 : 0.000609 d : 0.004865 + dxz : 0.000189 + dyz : 0.001164 + dx2y2 : 0.001296 + dxy : 0.001607 + f0 : 0.000001 f : 0.000082 + f+1 : 0.000005 + f-1 : 0.000028 + f+2 : 0.000000 + f-2 : -0.000000 + f+3 : 0.000046 + f-3 : 0.000002 + + 18 H s : 0.820549 s : 0.820549 + pz : 0.016316 p : 0.052943 + px : 0.018823 + py : 0.017804 + dz2 : 0.001962 d : 0.006637 + dxz : 0.001951 + dyz : 0.001830 + dx2y2 : 0.000589 + dxy : 0.000304 + f0 : 0.000034 f : 0.000086 + f+1 : 0.000006 + f-1 : 0.000040 + f+2 : 0.000005 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 19 H s : 0.827393 s : 0.827393 + pz : 0.013475 p : 0.041101 + px : 0.014263 + py : 0.013362 + dz2 : 0.000772 d : 0.005663 + dxz : 0.000163 + dyz : 0.001472 + dx2y2 : 0.001561 + dxy : 0.001695 + f0 : 0.000006 f : 0.000086 + f+1 : 0.000002 + f-1 : 0.000021 + f+2 : 0.000008 + f-2 : 0.000002 + f+3 : 0.000028 + f-3 : 0.000019 + + 20 H s : 0.814334 s : 0.814334 + pz : 0.014980 p : 0.044732 + px : 0.014953 + py : 0.014799 + dz2 : 0.001688 d : 0.005455 + dxz : 0.001671 + dyz : 0.001496 + dx2y2 : 0.000467 + dxy : 0.000132 + f0 : 0.000044 f : 0.000085 + f+1 : 0.000024 + f-1 : 0.000013 + f+2 : 0.000002 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 21 H s : 0.855032 s : 0.855032 + pz : 0.018084 p : 0.044450 + px : 0.012880 + py : 0.013486 + dz2 : 0.000611 d : 0.004705 + dxz : 0.000430 + dyz : 0.000924 + dx2y2 : 0.001374 + dxy : 0.001366 + f0 : 0.000004 f : 0.000079 + f+1 : 0.000009 + f-1 : 0.000017 + f+2 : 0.000000 + f-2 : 0.000005 + f+3 : 0.000042 + f-3 : 0.000001 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.094942 + 1 C : 0.100870 + 2 C : -0.003136 + 3 C : 0.105360 + 4 C : 0.061738 + 5 C : 0.061731 + 6 C : 0.105284 + 7 C : -0.002890 + 8 C : 0.100879 + 9 C : 0.094957 + 10 H : -0.081910 + 11 H : -0.047363 + 12 H : -0.041129 + 13 H : -0.041937 + 14 H : -0.071226 + 15 H : -0.076201 + 16 H : -0.076213 + 17 H : -0.071187 + 18 H : -0.041970 + 19 H : -0.047421 + 20 H : -0.041247 + 21 H : -0.081931 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.556927 s : 2.556927 + pz : 0.783943 p : 2.750989 + px : 0.965951 + py : 1.001095 + dz2 : 0.046025 d : 0.539386 + dxz : 0.031944 + dyz : 0.096324 + dx2y2 : 0.203304 + dxy : 0.161788 + f0 : 0.002766 f : 0.054876 + f+1 : 0.004611 + f-1 : 0.004873 + f+2 : 0.004052 + f-2 : 0.008156 + f+3 : 0.012345 + f-3 : 0.018073 + g0 : 0.000155 g : 0.002880 + g+1 : 0.000175 + g-1 : 0.000443 + g+2 : 0.000402 + g-2 : 0.000411 + g+3 : 0.000131 + g-3 : 0.000063 + g+4 : 0.000631 + g-4 : 0.000469 + + 1 C s : 2.491075 s : 2.491075 + pz : 0.920186 p : 2.762720 + px : 0.903503 + py : 0.939030 + dz2 : 0.151728 d : 0.582709 + dxz : 0.109365 + dyz : 0.052885 + dx2y2 : 0.122732 + dxy : 0.145999 + f0 : 0.008145 f : 0.060799 + f+1 : 0.010228 + f-1 : 0.005640 + f+2 : 0.007685 + f-2 : 0.008584 + f+3 : 0.011375 + f-3 : 0.009142 + g0 : 0.000146 g : 0.001826 + g+1 : 0.000325 + g-1 : 0.000109 + g+2 : 0.000198 + g-2 : 0.000141 + g+3 : 0.000193 + g-3 : 0.000183 + g+4 : 0.000121 + g-4 : 0.000410 + + 2 C s : 2.500359 s : 2.500359 + pz : 0.932541 p : 2.738562 + px : 0.898757 + py : 0.907265 + dz2 : 0.146052 d : 0.689917 + dxz : 0.123682 + dyz : 0.100335 + dx2y2 : 0.152505 + dxy : 0.167343 + f0 : 0.008834 f : 0.072082 + f+1 : 0.011029 + f-1 : 0.007767 + f+2 : 0.009311 + f-2 : 0.009942 + f+3 : 0.011069 + f-3 : 0.014131 + g0 : 0.000132 g : 0.002216 + g+1 : 0.000330 + g-1 : 0.000210 + g+2 : 0.000155 + g-2 : 0.000230 + g+3 : 0.000229 + g-3 : 0.000265 + g+4 : 0.000331 + g-4 : 0.000334 + + 3 C s : 2.553423 s : 2.553423 + pz : 0.783588 p : 2.737336 + px : 1.004338 + py : 0.949409 + dz2 : 0.058125 d : 0.547981 + dxz : 0.107084 + dyz : 0.034691 + dx2y2 : 0.167652 + dxy : 0.180430 + f0 : 0.002854 f : 0.053004 + f+1 : 0.005312 + f-1 : 0.004762 + f+2 : 0.005944 + f-2 : 0.006138 + f+3 : 0.012722 + f-3 : 0.015271 + g0 : 0.000314 g : 0.002896 + g+1 : 0.000316 + g-1 : 0.000148 + g+2 : 0.000377 + g-2 : 0.000358 + g+3 : 0.000198 + g-3 : 0.000210 + g+4 : 0.000314 + g-4 : 0.000660 + + 4 C s : 2.556510 s : 2.556510 + pz : 0.806368 p : 2.777004 + px : 1.010037 + py : 0.960599 + dz2 : 0.043293 d : 0.546522 + dxz : 0.069812 + dyz : 0.073143 + dx2y2 : 0.146582 + dxy : 0.213692 + f0 : 0.003821 f : 0.055282 + f+1 : 0.004466 + f-1 : 0.003580 + f+2 : 0.009283 + f-2 : 0.004258 + f+3 : 0.012863 + f-3 : 0.017011 + g0 : 0.000224 g : 0.002945 + g+1 : 0.000321 + g-1 : 0.000318 + g+2 : 0.000360 + g-2 : 0.000252 + g+3 : 0.000282 + g-3 : 0.000151 + g+4 : 0.000629 + g-4 : 0.000407 + + 5 C s : 2.556497 s : 2.556497 + pz : 0.807133 p : 2.776983 + px : 0.974681 + py : 0.995168 + dz2 : 0.044443 d : 0.546561 + dxz : 0.035134 + dyz : 0.107402 + dx2y2 : 0.212653 + dxy : 0.146928 + f0 : 0.003779 f : 0.055285 + f+1 : 0.003069 + f-1 : 0.005020 + f+2 : 0.004556 + f-2 : 0.009137 + f+3 : 0.012126 + f-3 : 0.017598 + g0 : 0.000243 g : 0.002945 + g+1 : 0.000237 + g-1 : 0.000381 + g+2 : 0.000253 + g-2 : 0.000357 + g+3 : 0.000283 + g-3 : 0.000167 + g+4 : 0.000571 + g-4 : 0.000453 + + 6 C s : 2.553404 s : 2.553404 + pz : 0.784808 p : 2.737355 + px : 0.947235 + py : 1.005312 + dz2 : 0.058721 d : 0.548053 + dxz : 0.098089 + dyz : 0.043611 + dx2y2 : 0.185502 + dxy : 0.162130 + f0 : 0.002893 f : 0.053009 + f+1 : 0.005187 + f-1 : 0.004793 + f+2 : 0.006163 + f-2 : 0.006095 + f+3 : 0.011587 + f-3 : 0.016292 + g0 : 0.000335 g : 0.002896 + g+1 : 0.000205 + g-1 : 0.000240 + g+2 : 0.000354 + g-2 : 0.000372 + g+3 : 0.000245 + g-3 : 0.000183 + g+4 : 0.000289 + g-4 : 0.000673 + + 7 C s : 2.500382 s : 2.500382 + pz : 0.933789 p : 2.738524 + px : 0.914623 + py : 0.890113 + dz2 : 0.150185 d : 0.689694 + dxz : 0.100194 + dyz : 0.116354 + dx2y2 : 0.169707 + dxy : 0.153255 + f0 : 0.009234 f : 0.072074 + f+1 : 0.007980 + f-1 : 0.010146 + f+2 : 0.009840 + f-2 : 0.009354 + f+3 : 0.011064 + f-3 : 0.014456 + g0 : 0.000147 g : 0.002215 + g+1 : 0.000178 + g-1 : 0.000350 + g+2 : 0.000204 + g-2 : 0.000171 + g+3 : 0.000286 + g-3 : 0.000202 + g+4 : 0.000332 + g-4 : 0.000345 + + 8 C s : 2.491084 s : 2.491084 + pz : 0.922084 p : 2.762813 + px : 0.914699 + py : 0.926030 + dz2 : 0.150369 d : 0.582608 + dxz : 0.108943 + dyz : 0.053152 + dx2y2 : 0.150762 + dxy : 0.119382 + f0 : 0.008496 f : 0.060789 + f+1 : 0.008716 + f-1 : 0.006400 + f+2 : 0.008638 + f-2 : 0.007797 + f+3 : 0.009146 + f-3 : 0.011597 + g0 : 0.000144 g : 0.001826 + g+1 : 0.000310 + g-1 : 0.000133 + g+2 : 0.000124 + g-2 : 0.000193 + g+3 : 0.000194 + g-3 : 0.000190 + g+4 : 0.000150 + g-4 : 0.000389 + + 9 C s : 2.556928 s : 2.556928 + pz : 0.784532 p : 2.751101 + px : 0.940333 + py : 1.026236 + dz2 : 0.044245 d : 0.539269 + dxz : 0.079524 + dyz : 0.050568 + dx2y2 : 0.157739 + dxy : 0.207193 + f0 : 0.002902 f : 0.054864 + f+1 : 0.004706 + f-1 : 0.004542 + f+2 : 0.008739 + f-2 : 0.003548 + f+3 : 0.012713 + f-3 : 0.017713 + g0 : 0.000143 g : 0.002880 + g+1 : 0.000234 + g-1 : 0.000403 + g+2 : 0.000411 + g-2 : 0.000390 + g+3 : 0.000157 + g-3 : 0.000042 + g+4 : 0.000682 + g-4 : 0.000417 + + 10 H s : 0.782160 s : 0.782160 + pz : 0.067689 p : 0.235248 + px : 0.114922 + py : 0.052638 + dz2 : 0.005718 d : 0.062811 + dxz : 0.018174 + dyz : 0.001214 + dx2y2 : 0.017170 + dxy : 0.020534 + f0 : 0.000190 f : 0.001690 + f+1 : 0.000208 + f-1 : 0.000037 + f+2 : 0.000279 + f-2 : 0.000083 + f+3 : 0.000409 + f-3 : 0.000485 + + 11 H s : 0.750103 s : 0.750103 + pz : 0.063099 p : 0.230182 + px : 0.064826 + py : 0.102257 + dz2 : 0.006927 d : 0.065374 + dxz : 0.005237 + dyz : 0.016159 + dx2y2 : 0.018690 + dxy : 0.018361 + f0 : 0.000173 f : 0.001703 + f+1 : 0.000081 + f-1 : 0.000245 + f+2 : 0.000105 + f-2 : 0.000243 + f+3 : 0.000346 + f-3 : 0.000511 + + 12 H s : 0.735835 s : 0.735835 + pz : 0.112079 p : 0.237658 + px : 0.066418 + py : 0.059161 + dz2 : 0.021870 d : 0.065955 + dxz : 0.019923 + dyz : 0.018885 + dx2y2 : 0.001561 + dxy : 0.003715 + f0 : 0.000566 f : 0.001681 + f+1 : 0.000453 + f-1 : 0.000388 + f+2 : 0.000082 + f-2 : 0.000178 + f+3 : 0.000004 + f-3 : 0.000011 + + 13 H s : 0.733635 s : 0.733635 + pz : 0.111601 p : 0.237651 + px : 0.067006 + py : 0.059043 + dz2 : 0.022362 d : 0.068884 + dxz : 0.020865 + dyz : 0.018249 + dx2y2 : 0.003157 + dxy : 0.004251 + f0 : 0.000545 f : 0.001766 + f+1 : 0.000451 + f-1 : 0.000363 + f+2 : 0.000169 + f-2 : 0.000208 + f+3 : 0.000019 + f-3 : 0.000011 + + 14 H s : 0.771253 s : 0.771253 + pz : 0.064825 p : 0.234778 + px : 0.059321 + py : 0.110631 + dz2 : 0.005570 d : 0.063495 + dxz : 0.003024 + dyz : 0.016319 + dx2y2 : 0.019178 + dxy : 0.019404 + f0 : 0.000202 f : 0.001699 + f+1 : 0.000055 + f-1 : 0.000179 + f+2 : 0.000174 + f-2 : 0.000176 + f+3 : 0.000388 + f-3 : 0.000526 + + 15 H s : 0.777796 s : 0.777796 + pz : 0.068586 p : 0.233670 + px : 0.075678 + py : 0.089407 + dz2 : 0.006957 d : 0.063041 + dxz : 0.008671 + dyz : 0.011012 + dx2y2 : 0.020284 + dxy : 0.016117 + f0 : 0.000147 f : 0.001693 + f+1 : 0.000135 + f-1 : 0.000181 + f+2 : 0.000088 + f-2 : 0.000316 + f+3 : 0.000363 + f-3 : 0.000464 + + 16 H s : 0.777783 s : 0.777783 + pz : 0.068065 p : 0.233689 + px : 0.113756 + py : 0.051868 + dz2 : 0.006807 d : 0.063047 + dxz : 0.018252 + dyz : 0.001343 + dx2y2 : 0.016402 + dxy : 0.020242 + f0 : 0.000151 f : 0.001693 + f+1 : 0.000283 + f-1 : 0.000026 + f+2 : 0.000310 + f-2 : 0.000085 + f+3 : 0.000357 + f-3 : 0.000481 + + 17 H s : 0.771216 s : 0.771216 + pz : 0.064673 p : 0.234776 + px : 0.060457 + py : 0.109646 + dz2 : 0.005604 d : 0.063496 + dxz : 0.002391 + dyz : 0.016886 + dx2y2 : 0.019093 + dxy : 0.019522 + f0 : 0.000201 f : 0.001700 + f+1 : 0.000062 + f-1 : 0.000174 + f+2 : 0.000197 + f-2 : 0.000150 + f+3 : 0.000394 + f-3 : 0.000522 + + 18 H s : 0.733683 s : 0.733683 + pz : 0.113173 p : 0.237652 + px : 0.060514 + py : 0.063966 + dz2 : 0.022540 d : 0.068869 + dxz : 0.020057 + dyz : 0.019936 + dx2y2 : 0.003884 + dxy : 0.002452 + f0 : 0.000558 f : 0.001766 + f+1 : 0.000419 + f-1 : 0.000439 + f+2 : 0.000193 + f-2 : 0.000135 + f+3 : 0.000007 + f-3 : 0.000016 + + 19 H s : 0.750065 s : 0.750065 + pz : 0.064173 p : 0.230256 + px : 0.059728 + py : 0.106355 + dz2 : 0.007687 d : 0.065396 + dxz : 0.001834 + dyz : 0.019253 + dx2y2 : 0.017763 + dxy : 0.018859 + f0 : 0.000154 f : 0.001703 + f+1 : 0.000053 + f-1 : 0.000308 + f+2 : 0.000255 + f-2 : 0.000097 + f+3 : 0.000373 + f-3 : 0.000463 + + 20 H s : 0.735862 s : 0.735862 + pz : 0.112853 p : 0.237743 + px : 0.062602 + py : 0.062287 + dz2 : 0.021704 d : 0.065961 + dxz : 0.019445 + dyz : 0.019973 + dx2y2 : 0.003546 + dxy : 0.001292 + f0 : 0.000556 f : 0.001681 + f+1 : 0.000437 + f-1 : 0.000436 + f+2 : 0.000171 + f-2 : 0.000069 + f+3 : 0.000008 + f-3 : 0.000005 + + 21 H s : 0.782165 s : 0.782165 + pz : 0.068122 p : 0.235260 + px : 0.075266 + py : 0.091871 + dz2 : 0.005880 d : 0.062816 + dxz : 0.006499 + dyz : 0.012945 + dx2y2 : 0.020627 + dxy : 0.016865 + f0 : 0.000183 f : 0.001691 + f+1 : 0.000099 + f-1 : 0.000157 + f+2 : 0.000072 + f-2 : 0.000296 + f+3 : 0.000363 + f-3 : 0.000521 + + + + ***************************** + * 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 6.1712 6.0000 -0.1712 3.8113 3.8113 0.0000 + 1 C 6.1863 6.0000 -0.1863 3.7690 3.7690 -0.0000 + 2 C 6.0447 6.0000 -0.0447 3.4433 3.4433 -0.0000 + 3 C 6.1923 6.0000 -0.1923 3.7863 3.7863 -0.0000 + 4 C 6.1152 6.0000 -0.1152 3.8638 3.8638 -0.0000 + 5 C 6.1134 6.0000 -0.1134 3.8622 3.8622 -0.0000 + 6 C 6.1925 6.0000 -0.1925 3.7870 3.7870 -0.0000 + 7 C 6.0443 6.0000 -0.0443 3.4436 3.4436 -0.0000 + 8 C 6.1864 6.0000 -0.1864 3.7685 3.7685 -0.0000 + 9 C 6.1681 6.0000 -0.1681 3.8108 3.8108 -0.0000 + 10 H 0.9037 1.0000 0.0963 1.0339 1.0339 0.0000 + 11 H 0.8748 1.0000 0.1252 0.9912 0.9912 -0.0000 + 12 H 0.8643 1.0000 0.1357 1.0190 1.0190 -0.0000 + 13 H 0.8796 1.0000 0.1204 1.0472 1.0472 -0.0000 + 14 H 0.8898 1.0000 0.1102 1.0258 1.0258 -0.0000 + 15 H 0.8795 1.0000 0.1205 1.0122 1.0122 -0.0000 + 16 H 0.8798 1.0000 0.1202 1.0123 1.0123 -0.0000 + 17 H 0.8907 1.0000 0.1093 1.0263 1.0263 -0.0000 + 18 H 0.8802 1.0000 0.1198 1.0469 1.0469 -0.0000 + 19 H 0.8742 1.0000 0.1258 0.9909 0.9909 -0.0000 + 20 H 0.8646 1.0000 0.1354 1.0184 1.0184 -0.0000 + 21 H 0.9043 1.0000 0.0957 1.0340 1.0340 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9856 B( 0-C , 9-C ) : 1.7449 B( 0-C , 10-H ) : 1.0249 +B( 1-C , 2-C ) : 0.7566 B( 1-C , 11-H ) : 0.9897 B( 1-C , 12-H ) : 0.9608 +B( 2-C , 3-C ) : 0.8950 B( 2-C , 7-C ) : 0.7444 B( 2-C , 13-H ) : 0.9980 +B( 3-C , 4-C ) : 1.7400 B( 3-C , 14-H ) : 1.0213 B( 4-C , 5-C ) : 1.0730 +B( 4-C , 15-H ) : 1.0162 B( 5-C , 6-C ) : 1.7394 B( 5-C , 16-H ) : 1.0164 +B( 6-C , 7-C ) : 0.8955 B( 6-C , 17-H ) : 1.0220 B( 7-C , 8-C ) : 0.7555 +B( 7-C , 18-H ) : 0.9984 B( 8-C , 9-C ) : 0.9861 B( 8-C , 19-H ) : 0.9895 +B( 8-C , 20-H ) : 0.9611 B( 9-C , 21-H ) : 1.0250 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 59 sec + +Total time .... 119.323 sec +Sum of individual times .... 114.549 sec ( 96.0%) + +SCF preparation .... 0.760 sec ( 0.6%) +Fock matrix formation .... 103.341 sec ( 86.6%) + Startup .... 0.248 sec ( 0.2% of F) + Split-RI-J .... 60.275 sec ( 58.3% of F) + XC integration .... 45.875 sec ( 44.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.872 sec ( 6.3% of XC) + Density eval. .... 16.521 sec ( 36.0% of XC) + XC-Functional eval. .... 0.182 sec ( 0.4% of XC) + XC-Potential eval. .... 20.747 sec ( 45.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.928 sec ( 0.8%) +Total Energy calculation .... 0.552 sec ( 0.5%) +Population analysis .... 0.254 sec ( 0.2%) +Orbital Transformation .... 0.861 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 4.968 sec ( 4.2%) +SOSCF solution .... 2.885 sec ( 2.4%) +Finished LeanSCF after 119.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 140.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 22 +Number of basis functions ... 1116 +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 ( 22 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.1538, 0.0624, -0.0499) +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 ( 0.4 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 30.6 sec) + DFT XC-terms ... done ( 52.3 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 36 NV=1080 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.4 sec) + Recalculating density on grid ... done ( 1.4 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 11.4 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 97.5 sec) + + +Property integrals calculated in 97.7 sec + +Maximum memory used throughout the entire PROPINT-calculation: 293.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -388.461313516652 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 22 +Number of basis functions ... 1116 +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 ... 0.153847 0.062425 -0.049878 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 66 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 ... 1116 +Dimension of the CPSCF-problem ... 38880 +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 = 1.8453e-01 ( 2.6 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.8915e-03 ( 2.6 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.1055e-05 ( 2.6 sec 3/ 3 done) + +CP-SCF equations solved in 7.8 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 171.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 22 +Number of basis functions ... 1116 +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 ... 0.153847 0.062425 -0.049878 + +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 ( 22 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 : -388.4613135166515008 Eh +Basis : AO + X Y Z +Electronic contribution: 1.716702427 0.698839472 -0.647910639 +Nuclear contribution : -1.834283266 -0.744270176 0.594678322 + ----------------------------------------- +Total Dipole Moment : -0.117580839 -0.045430704 -0.053232317 + ----------------------------------------- +Magnitude (a.u.) : 0.136831583 +Magnitude (Debye) : 0.347798245 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.087891 0.038970 0.028909 +Rotational constants in MHz : 2634.894392 1168.296815 866.674158 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.123332 0.000049 -0.059263 +x,y,z [Debye]: -0.313484 0.000125 -0.150636 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.8 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.798 2.418 0.569 + 3.216 263.286 2.492 + 6.288 1.366 230.930 + +Paramagnetic contribution to the shielding tensor (ppm): + -328.966 -18.012 -31.129 + -37.256 -218.328 -12.754 + -33.597 -17.979 -88.098 + +Total shielding tensor (ppm): + -66.168 -15.594 -30.560 + -34.040 44.958 -10.262 + -27.309 -16.613 142.832 + + + Diagonalized sT*s matrix: + + sDSO 263.630 262.737 230.648 iso= 252.338 + sPSO -224.169 -328.181 -83.042 iso= -211.797 + --------------- --------------- --------------- + Total 39.461 -65.444 147.606 iso= 40.541 + + Orientation: + X 0.0587053 0.9935959 -0.0965445 + Y 0.9902589 -0.0701925 -0.1202512 + Z 0.1262578 0.0885447 0.9880379 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 251.172 4.675 -5.484 + 3.531 243.512 4.072 + -6.474 0.973 245.564 + +Paramagnetic contribution to the shielding tensor (ppm): + -105.770 10.905 -3.168 + 8.265 -105.703 0.530 + -5.288 -8.330 -98.497 + +Total shielding tensor (ppm): + 145.402 15.580 -8.652 + 11.796 137.809 4.602 + -11.762 -7.357 147.067 + + + Diagonalized sT*s matrix: + + sDSO 240.159 246.126 253.964 iso= 246.749 + sPSO -114.159 -103.464 -92.347 iso= -103.323 + --------------- --------------- --------------- + Total 126.000 142.662 161.616 iso= 143.426 + + Orientation: + X 0.6498571 0.2638268 -0.7127981 + Y -0.7159828 0.5272062 -0.4576267 + Z 0.2550574 0.8077432 0.5315041 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 242.261 4.619 -4.665 + 3.881 245.265 1.142 + -5.780 1.693 236.506 + +Paramagnetic contribution to the shielding tensor (ppm): + -108.641 10.005 -4.514 + 3.069 -103.149 -3.188 + -3.596 2.221 -96.090 + +Total shielding tensor (ppm): + 133.620 14.624 -9.179 + 6.950 142.117 -2.046 + -9.376 3.914 140.416 + + + Diagonalized sT*s matrix: + + sDSO 234.736 241.545 247.752 iso= 241.344 + sPSO -112.336 -99.528 -96.015 iso= -102.627 + --------------- --------------- --------------- + Total 122.400 142.017 151.736 iso= 138.718 + + Orientation: + X 0.7908185 -0.0851867 0.6060935 + Y -0.4333766 0.6213300 0.6527892 + Z 0.4321931 0.7789045 -0.4544413 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.043 1.263 10.481 + 2.735 260.922 1.279 + 7.840 0.661 238.828 + +Paramagnetic contribution to the shielding tensor (ppm): + -201.498 -4.187 -35.441 + 15.375 -329.092 -22.160 + -37.652 -13.111 -108.903 + +Total shielding tensor (ppm): + 65.545 -2.924 -24.960 + 18.110 -68.170 -20.881 + -29.812 -12.450 129.924 + + + Diagonalized sT*s matrix: + + sDSO 269.637 260.742 236.414 iso= 255.598 + sPSO -236.543 -305.741 -97.210 iso= -213.165 + --------------- --------------- --------------- + Total 33.093 -44.999 139.205 iso= 42.433 + + Orientation: + X 0.8397715 0.3962672 -0.3711550 + Y 0.4331880 -0.9011231 0.0180340 + Z 0.3273101 0.1759243 0.9283958 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 264.046 -6.282 7.638 + -5.046 263.833 -0.218 + 8.818 3.291 233.771 + +Paramagnetic contribution to the shielding tensor (ppm): + -211.377 -24.075 -36.412 + -28.928 -302.060 -31.247 + -34.636 -31.062 -92.026 + +Total shielding tensor (ppm): + 52.668 -30.356 -28.774 + -33.974 -38.228 -31.465 + -25.818 -27.772 141.745 + + + Diagonalized sT*s matrix: + + sDSO 264.035 266.137 231.477 iso= 253.883 + sPSO -304.897 -220.677 -79.890 iso= -201.821 + --------------- --------------- --------------- + Total -40.861 45.460 151.588 iso= 52.062 + + Orientation: + X 0.0185328 0.9756359 -0.2186118 + Y -0.9954230 -0.0024979 -0.0955348 + Z -0.0937533 0.2193817 0.9711241 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 258.445 0.974 5.187 + -0.310 269.211 6.615 + 8.387 4.794 233.911 + +Paramagnetic contribution to the shielding tensor (ppm): + -281.115 46.108 -44.197 + 50.837 -232.966 -7.472 + -42.884 -6.318 -91.318 + +Total shielding tensor (ppm): + -22.670 47.082 -39.010 + 50.528 36.245 -0.857 + -34.497 -1.524 142.592 + + + Diagonalized sT*s matrix: + + sDSO 263.959 266.180 231.429 iso= 253.856 + sPSO -305.041 -220.495 -79.864 iso= -201.800 + --------------- --------------- --------------- + Total -41.082 45.685 151.565 iso= 52.056 + + Orientation: + X 0.6693982 0.7108489 -0.2158702 + Y -0.7402430 0.6627922 -0.1129019 + Z 0.0628209 0.2353727 0.9698728 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.318 3.428 8.366 + 2.071 261.430 7.028 + 5.995 5.482 238.990 + +Paramagnetic contribution to the shielding tensor (ppm): + -256.220 74.330 -36.852 + 54.569 -273.923 -14.389 + -33.134 -23.458 -109.205 + +Total shielding tensor (ppm): + 10.098 77.759 -28.486 + 56.640 -12.493 -7.361 + -27.139 -17.976 129.785 + + + Diagonalized sT*s matrix: + + sDSO 269.622 260.712 236.404 iso= 255.579 + sPSO -236.405 -305.652 -97.291 iso= -213.116 + --------------- --------------- --------------- + Total 33.217 -44.940 139.113 iso= 42.463 + + Orientation: + X 0.9112635 0.3280595 -0.2489493 + Y 0.2471853 -0.9192123 -0.3065095 + Z 0.3293907 -0.2177743 0.9187362 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 247.617 -2.168 -2.773 + -1.375 239.947 -3.904 + -3.203 -5.037 236.143 + +Paramagnetic contribution to the shielding tensor (ppm): + -99.399 -6.500 -5.882 + 0.212 -111.846 -1.301 + -0.933 -4.297 -96.032 + +Total shielding tensor (ppm): + 148.218 -8.668 -8.655 + -1.163 128.100 -5.205 + -4.136 -9.334 140.111 + + + Diagonalized sT*s matrix: + + sDSO 234.707 241.479 247.520 iso= 241.235 + sPSO -112.085 -99.439 -95.754 iso= -102.426 + --------------- --------------- --------------- + Total 122.622 142.040 151.766 iso= 138.810 + + Orientation: + X 0.2915009 0.3651365 -0.8841395 + Y 0.8403758 -0.5392712 0.0543610 + Z 0.4569418 0.7588557 0.4640499 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 251.449 2.836 -1.138 + 4.244 243.459 -6.812 + -3.953 -5.327 244.939 + +Paramagnetic contribution to the shielding tensor (ppm): + -96.232 -1.658 -2.099 + 0.949 -115.223 -3.471 + -9.585 1.825 -98.048 + +Total shielding tensor (ppm): + 155.217 1.178 -3.238 + 5.193 128.236 -10.284 + -13.539 -3.502 146.891 + + + Diagonalized sT*s matrix: + + sDSO 240.092 245.994 253.762 iso= 246.616 + sPSO -114.128 -103.258 -92.117 iso= -103.168 + --------------- --------------- --------------- + Total 125.963 142.736 161.645 iso= 143.448 + + Orientation: + X 0.0120802 0.5689978 -0.8222503 + Y -0.9550066 -0.2371347 -0.1781280 + Z -0.2963385 0.7874062 0.5405320 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.869 -0.022 1.545 + -1.097 260.127 -0.102 + 4.762 4.538 230.857 + +Paramagnetic contribution to the shielding tensor (ppm): + -306.121 -61.753 -30.471 + -42.283 -240.719 -18.017 + -34.753 -15.158 -88.105 + +Total shielding tensor (ppm): + -40.252 -61.775 -28.925 + -43.380 19.408 -18.119 + -29.992 -10.619 142.753 + + + Diagonalized sT*s matrix: + + sDSO 263.586 262.695 230.572 iso= 252.285 + sPSO -224.094 -327.805 -83.046 iso= -211.648 + --------------- --------------- --------------- + Total 39.492 -65.109 147.526 iso= 40.636 + + Orientation: + X 0.7211011 0.6796535 -0.1344775 + Y -0.6876846 0.7257451 -0.0195939 + Z 0.0842794 0.1066073 0.9907229 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.625 -2.832 -0.173 + -1.618 25.549 -0.222 + 3.121 0.008 17.416 + +Paramagnetic contribution to the shielding tensor (ppm): + -18.479 3.083 -0.031 + 0.738 1.021 0.323 + -2.647 0.071 5.597 + +Total shielding tensor (ppm): + 25.147 0.251 -0.204 + -0.880 26.570 0.100 + 0.474 0.079 23.013 + + + Diagonalized sT*s matrix: + + sDSO 17.340 41.937 27.314 iso= 28.864 + sPSO 5.661 -16.846 -0.677 iso= -3.954 + --------------- --------------- --------------- + Total 23.002 25.091 26.637 iso= 24.910 + + Orientation: + X -0.0595315 0.9745779 -0.2159953 + Y -0.0307795 0.2144840 0.9762424 + Z 0.9977518 0.0647654 0.0172285 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.218 -6.019 -0.052 + -6.849 35.242 0.427 + 0.352 0.390 29.667 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.859 3.686 -0.613 + 3.694 -3.403 -0.715 + -0.795 -0.743 -4.566 + +Total shielding tensor (ppm): + 30.077 -2.333 -0.666 + -3.155 31.840 -0.288 + -0.443 -0.353 25.101 + + + Diagonalized sT*s matrix: + + sDSO 29.621 25.240 39.266 iso= 31.376 + sPSO -4.651 2.967 -5.426 iso= -2.370 + --------------- --------------- --------------- + Total 24.970 28.207 33.841 iso= 29.006 + + Orientation: + X 0.1678588 0.7858888 -0.5951489 + Y 0.1130725 0.5843817 0.8035625 + Z 0.9793049 -0.2021800 0.0092312 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.392 1.539 1.383 + 0.398 22.981 3.251 + -0.374 0.743 43.302 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.551 -1.520 -1.775 + 0.756 4.306 -1.277 + 1.156 0.635 -10.007 + +Total shielding tensor (ppm): + 26.840 0.020 -0.393 + 1.154 27.287 1.974 + 0.782 1.378 33.295 + + + Diagonalized sT*s matrix: + + sDSO 24.331 26.318 43.025 iso= 31.225 + sPSO 1.989 1.038 -9.278 iso= -2.084 + --------------- --------------- --------------- + Total 26.320 27.356 33.746 iso= 29.141 + + Orientation: + X 0.7076520 0.7039245 0.0609829 + Y -0.6935518 0.6755444 0.2502512 + Z 0.1349613 -0.2193856 0.9662585 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.864 1.075 3.104 + 0.251 27.237 -3.521 + 2.807 -1.998 42.134 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.997 -2.823 -1.599 + -1.251 0.200 1.101 + -1.240 -0.768 -10.364 + +Total shielding tensor (ppm): + 25.867 -1.749 1.505 + -1.000 27.437 -2.420 + 1.567 -2.765 31.770 + + + Diagonalized sT*s matrix: + + sDSO 29.024 27.489 41.722 iso= 32.745 + sPSO -3.954 -0.980 -8.226 iso= -4.387 + --------------- --------------- --------------- + Total 25.069 26.509 33.495 iso= 28.358 + + Orientation: + X 0.8717342 -0.4215485 0.2497526 + Y 0.4899341 0.7568258 -0.4326422 + Z -0.0066395 0.4995113 0.8662819 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.010 -3.008 3.075 + -5.488 41.986 -0.341 + 2.145 0.054 24.420 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.917 4.239 -2.631 + 7.709 -16.910 -0.122 + -2.500 -0.009 -0.166 + +Total shielding tensor (ppm): + 28.093 1.230 0.445 + 2.220 25.076 -0.463 + -0.355 0.044 24.254 + + + Diagonalized sT*s matrix: + + sDSO 31.784 35.668 27.965 iso= 31.805 + sPSO -7.720 -11.184 0.911 iso= -5.998 + --------------- --------------- --------------- + Total 24.064 24.484 28.876 iso= 25.808 + + Orientation: + X -0.2702752 -0.3016397 -0.9143111 + Y 0.6209072 0.6711734 -0.4049698 + Z 0.7358163 -0.6771556 0.0058887 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.867 7.272 4.517 + 8.001 36.921 1.947 + 6.097 4.089 16.004 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.135 -7.461 -3.891 + -8.479 -12.486 -2.166 + -5.475 -4.267 8.214 + +Total shielding tensor (ppm): + 27.732 -0.189 0.626 + -0.478 24.435 -0.219 + 0.623 -0.178 24.218 + + + Diagonalized sT*s matrix: + + sDSO 19.335 33.888 32.570 iso= 28.598 + sPSO 4.720 -9.435 -4.692 iso= -3.136 + --------------- --------------- --------------- + Total 24.055 24.453 27.878 iso= 25.462 + + Orientation: + X -0.1233774 0.1582706 -0.9796573 + Y 0.3730060 0.9222039 0.1020124 + Z 0.9195894 -0.3528320 -0.1728149 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.515 -2.304 4.227 + -3.102 27.299 2.081 + 6.841 1.639 16.011 + +Paramagnetic contribution to the shielding tensor (ppm): + -16.640 3.825 -3.881 + 4.911 -1.034 -1.444 + -6.483 -1.030 8.230 + +Total shielding tensor (ppm): + 25.875 1.521 0.346 + 1.809 26.265 0.637 + 0.359 0.609 24.241 + + + Diagonalized sT*s matrix: + + sDSO 19.357 33.878 32.589 iso= 28.608 + sPSO 4.686 -9.422 -4.708 iso= -3.148 + --------------- --------------- --------------- + Total 24.044 24.456 27.881 iso= 25.460 + + Orientation: + X 0.1762565 -0.7403802 -0.6486685 + Y -0.3872419 0.5536953 -0.7372009 + Z 0.9049737 0.3811281 -0.1891139 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.888 -7.497 1.676 + -4.965 40.023 2.933 + 1.379 2.010 24.590 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.468 9.390 -1.644 + 5.886 -15.265 -2.283 + -1.611 -2.323 -0.323 + +Total shielding tensor (ppm): + 28.420 1.893 0.032 + 0.921 24.759 0.651 + -0.233 -0.313 24.267 + + + Diagonalized sT*s matrix: + + sDSO 31.707 35.816 27.978 iso= 31.834 + sPSO -7.626 -11.350 0.920 iso= -6.019 + --------------- --------------- --------------- + Total 24.081 24.466 28.898 iso= 25.815 + + Orientation: + X 0.2336514 -0.2339025 -0.9437673 + Y -0.6576523 0.6769113 -0.3305821 + Z 0.7161707 0.6979117 0.0043348 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.764 0.378 0.065 + 1.164 26.990 4.054 + 0.857 2.768 42.419 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.573 -0.653 -0.565 + -2.154 0.836 -1.415 + -1.552 0.177 -10.401 + +Total shielding tensor (ppm): + 25.191 -0.275 -0.500 + -0.990 27.826 2.638 + -0.695 2.945 32.018 + + + Diagonalized sT*s matrix: + + sDSO 28.999 27.457 41.717 iso= 32.724 + sPSO -3.953 -0.962 -8.224 iso= -4.379 + --------------- --------------- --------------- + Total 25.047 26.495 33.493 iso= 28.345 + + Orientation: + X 0.9714104 -0.2142671 -0.1022324 + Y 0.2372539 0.8607236 0.4504060 + Z -0.0085133 -0.4617841 0.8869515 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.584 -2.992 0.177 + -2.164 38.842 0.179 + 0.454 0.445 29.645 + +Paramagnetic contribution to the shielding tensor (ppm): + 2.530 1.933 -0.962 + 1.913 -5.095 -0.021 + -1.092 -0.063 -4.538 + +Total shielding tensor (ppm): + 28.114 -1.060 -0.785 + -0.251 33.746 0.158 + -0.638 0.381 25.107 + + + Diagonalized sT*s matrix: + + sDSO 29.595 25.219 39.257 iso= 31.357 + sPSO -4.649 2.968 -5.421 iso= -2.368 + --------------- --------------- --------------- + Total 24.945 28.187 33.835 iso= 28.989 + + Orientation: + X 0.2175722 -0.9695859 0.1120962 + Y -0.0134950 -0.1178248 -0.9929427 + Z 0.9759509 0.2145240 -0.0387200 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.371 1.368 3.577 + 2.668 24.209 -2.333 + 0.619 -1.655 43.043 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.330 -1.120 -2.414 + -3.602 2.379 0.320 + 0.948 0.848 -9.905 + +Total shielding tensor (ppm): + 27.700 0.249 1.163 + -0.934 26.588 -2.013 + 1.567 -0.806 33.138 + + + Diagonalized sT*s matrix: + + sDSO 24.316 26.353 42.954 iso= 31.208 + sPSO 1.979 1.024 -9.200 iso= -2.066 + --------------- --------------- --------------- + Total 26.296 27.377 33.754 iso= 29.142 + + Orientation: + X 0.0404674 -0.9718768 0.2319867 + Y 0.9823903 -0.0036848 -0.1868037 + Z 0.1824050 0.2354609 0.9546133 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.025 9.833 -0.114 + 8.465 36.056 0.752 + 2.396 2.781 17.471 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.524 -11.076 -0.064 + -8.605 -9.831 -0.818 + -2.030 -2.328 5.547 + +Total shielding tensor (ppm): + 25.501 -1.243 -0.178 + -0.140 26.224 -0.066 + 0.366 0.453 23.019 + + + Diagonalized sT*s matrix: + + sDSO 17.306 41.887 27.359 iso= 28.851 + sPSO 5.693 -16.789 -0.712 iso= -3.936 + --------------- --------------- --------------- + Total 23.000 25.098 26.646 iso= 24.915 + + Orientation: + X -0.0513746 0.8617797 -0.5046746 + Y -0.0667299 0.5012503 0.8627255 + Z 0.9964476 0.0779990 0.0317550 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 40.541 160.598 + 1 C 143.426 27.285 + 2 C 138.718 19.528 + 3 C 42.433 145.157 + 4 C 52.062 149.289 + 5 C 52.056 149.264 + 6 C 42.463 144.975 + 7 C 138.810 19.435 + 8 C 143.448 27.295 + 9 C 40.636 160.335 + 10 H 24.910 2.591 + 11 H 29.006 7.252 + 12 H 29.141 6.908 + 13 H 28.358 7.707 + 14 H 25.808 4.602 + 15 H 25.462 3.624 + 16 H 25.460 3.631 + 17 H 25.815 4.625 + 18 H 28.345 7.722 + 19 H 28.989 7.269 + 20 H 29.142 6.918 + 21 H 24.915 2.598 + + +NMR shielding tensor and spin rotation calculation done in 3.8 sec + +Maximum memory used throughout the entire PROP-calculation: 131.2 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_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 ... 241.244 sec (= 4.021 min) +Startup calculation ... 5.661 sec (= 0.094 min) 2.3 % +SCF iterations ... 122.803 sec (= 2.047 min) 50.9 % +Property integrals ... 98.637 sec (= 1.644 min) 40.9 % +SCF Response ... 9.312 sec (= 0.155 min) 3.9 % +Property calculations ... 4.831 sec (= 0.081 min) 2.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 1 seconds 998 msec diff --git a/Butadien/p_{0,18}/orca_opt.out b/Butadien/p_{0,18}/orca_opt.out new file mode 100644 index 0000000..a627cfb --- /dev/null +++ b/Butadien/p_{0,18}/orca_opt.out @@ -0,0 +1,6664 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 14:23:40 2026 + * Host name: algochem-pc1 + * Process ID: 77581 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,18} + *********************************** + + + +*************************************** +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 .... 66 + +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 .... 119 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4841 0.442142 + 2. B(C 2,C 1) 1.5222 0.384490 + 3. B(C 3,C 2) 1.4784 0.451540 + 4. B(C 4,C 3) 1.3193 0.810238 + 5. B(C 5,C 4) 1.4368 0.526044 + 6. B(C 6,C 5) 1.3135 0.827593 + 7. B(C 7,C 2) 1.4862 0.438857 + 8. B(C 7,C 6) 1.4664 0.471842 + 9. B(C 8,C 7) 1.5139 0.396298 + 10. B(C 9,C 8) 1.5073 0.406051 + 11. B(C 9,C 0) 1.3446 0.738183 + 12. B(H 10,C 0) 1.0869 0.364216 + 13. B(H 11,C 1) 1.1084 0.336513 + 14. B(H 12,C 1) 1.1087 0.336159 + 15. B(H 13,C 2) 1.1267 0.314720 + 16. B(H 14,C 3) 1.0817 0.371195 + 17. B(H 15,C 4) 1.1004 0.346659 + 18. B(H 16,C 5) 1.0818 0.371050 + 19. B(H 17,C 6) 1.0863 0.364984 + 20. B(H 18,C 7) 1.1364 0.303718 + 21. B(H 19,C 8) 1.1082 0.336846 + 22. B(H 20,C 8) 1.0907 0.359153 + 23. B(H 21,C 9) 1.0797 0.374049 + 24. A(C 9,C 0,H 10) 118.6753 0.364246 + 25. A(C 1,C 0,H 10) 121.1828 0.334097 + 26. A(C 1,C 0,C 9) 120.1419 0.421521 + 27. A(C 2,C 1,H 12) 111.3368 0.322198 + 28. A(C 2,C 1,H 11) 105.3904 0.322254 + 29. A(H 11,C 1,H 12) 106.8440 0.284697 + 30. A(C 0,C 1,H 12) 113.5865 0.329690 + 31. A(C 0,C 1,H 11) 111.0626 0.329748 + 32. A(C 0,C 1,C 2) 108.3249 0.375882 + 33. A(C 7,C 2,H 13) 108.5444 0.325727 + 34. A(C 3,C 2,H 13) 104.9189 0.327258 + 35. A(C 1,C 2,H 13) 103.8512 0.318746 + 36. A(C 1,C 2,C 3) 109.2395 0.377251 + 37. A(C 1,C 2,C 7) 114.4013 0.375398 + 38. A(C 3,C 2,C 7) 114.8628 0.386010 + 39. A(C 4,C 3,H 14) 118.3719 0.371320 + 40. A(C 2,C 3,H 14) 116.9362 0.336327 + 41. A(C 2,C 3,C 4) 124.6919 0.430226 + 42. A(C 5,C 4,H 15) 121.5271 0.341093 + 43. A(C 3,C 4,H 15) 118.1217 0.366984 + 44. A(C 3,C 4,C 5) 120.3513 0.442227 + 45. A(C 6,C 5,H 16) 122.2971 0.372653 + 46. A(C 4,C 5,H 16) 118.8738 0.345003 + 47. A(C 4,C 5,C 6) 118.8290 0.443925 + 48. A(C 5,C 6,H 17) 116.6382 0.371596 + 49. A(C 7,C 6,H 17) 117.4988 0.337849 + 50. A(C 5,C 6,C 7) 125.8629 0.435297 + 51. A(C 6,C 7,C 8) 109.1122 0.382134 + 52. A(C 2,C 7,C 8) 113.1866 0.377365 + 53. A(C 2,C 7,C 6) 115.4005 0.388981 + 54. A(C 8,C 7,H 18) 103.7303 0.318468 + 55. A(C 6,C 7,H 18) 104.7554 0.327712 + 56. A(C 2,C 7,H 18) 109.6831 0.323828 + 57. A(C 7,C 8,C 9) 110.2240 0.372339 + 58. A(H 19,C 8,H 20) 108.2210 0.287694 + 59. A(C 9,C 8,H 20) 109.0806 0.328658 + 60. A(C 7,C 8,H 20) 112.3300 0.327343 + 61. A(C 9,C 8,H 19) 106.1544 0.325205 + 62. A(C 7,C 8,H 19) 110.6169 0.323909 + 63. A(C 0,C 9,C 8) 114.2772 0.415174 + 64. A(C 8,C 9,H 21) 122.6619 0.330872 + 65. A(C 0,C 9,H 21) 123.0609 0.365911 + 66. D(C 2,C 1,C 0,H 10) -132.0138 0.014423 + 67. D(H 11,C 1,C 0,H 10) -16.7276 0.014423 + 68. D(H 12,C 1,C 0,C 9) -76.2654 0.014423 + 69. D(C 2,C 1,C 0,C 9) 47.9865 0.014423 + 70. D(H 11,C 1,C 0,C 9) 163.2727 0.014423 + 71. D(C 3,C 2,C 1,H 11) 65.0349 0.011768 + 72. D(C 7,C 2,C 1,C 0) -45.6887 0.011768 + 73. D(C 7,C 2,C 1,H 11) -164.6249 0.011768 + 74. D(C 3,C 2,C 1,H 12) -50.4445 0.011768 + 75. D(C 3,C 2,C 1,C 0) -176.0289 0.011768 + 76. D(C 7,C 2,C 1,H 12) 79.8957 0.011768 + 77. D(C 4,C 3,C 2,H 13) -119.4450 0.015035 + 78. D(C 4,C 3,C 2,C 7) -0.3526 0.015035 + 79. D(H 14,C 3,C 2,C 1) -50.2631 0.015035 + 80. D(C 4,C 3,C 2,C 1) 129.7374 0.015035 + 81. D(H 14,C 3,C 2,C 7) 179.6469 0.015035 + 82. D(H 15,C 4,C 3,H 14) 0.0647 0.047570 + 83. D(C 5,C 4,C 3,H 14) -179.9358 0.047570 + 84. D(C 5,C 4,C 3,C 2) 0.0637 0.047570 + 85. D(H 15,C 4,C 3,C 2) -179.9358 0.047570 + 86. D(H 16,C 5,C 4,H 15) 0.0975 0.018882 + 87. D(H 16,C 5,C 4,C 3) -179.9020 0.018882 + 88. D(C 6,C 5,C 4,H 15) -179.9029 0.018882 + 89. D(C 6,C 5,C 4,C 3) 0.0976 0.018882 + 90. D(H 17,C 6,C 5,H 16) 0.0626 0.049864 + 91. D(C 7,C 6,C 5,C 4) 0.0628 0.049864 + 92. D(C 7,C 6,C 5,H 16) -179.9376 0.049864 + 93. D(H 17,C 6,C 5,C 4) -179.9370 0.049864 + 94. D(C 6,C 7,C 2,H 13) 117.5086 0.015218 + 95. D(C 6,C 7,C 2,C 3) 0.4604 0.015218 + 96. D(C 6,C 7,C 2,C 1) -127.0582 0.015218 + 97. D(C 8,C 7,C 6,H 17) 50.9021 0.016414 + 98. D(C 8,C 7,C 6,C 5) -129.0977 0.016414 + 99. D(C 2,C 7,C 6,H 17) 179.6453 0.016414 + 100. D(C 2,C 7,C 6,C 5) -0.3545 0.016414 + 101. D(C 8,C 7,C 2,H 13) -115.7865 0.015218 + 102. D(C 8,C 7,C 2,C 3) 127.1653 0.015218 + 103. D(H 18,C 7,C 6,C 5) 120.3520 0.016414 + 104. D(C 8,C 7,C 2,C 1) -0.3533 0.015218 + 105. D(H 19,C 8,C 7,H 18) 46.3503 0.012469 + 106. D(H 19,C 8,C 7,C 6) -64.8818 0.012469 + 107. D(H 19,C 8,C 7,C 2) 165.1563 0.012469 + 108. D(C 9,C 8,C 7,H 18) -70.7400 0.012469 + 109. D(C 9,C 8,C 7,C 6) 178.0279 0.012469 + 110. D(C 9,C 8,C 7,C 2) 48.0660 0.012469 + 111. D(H 21,C 9,C 8,H 19) 10.8080 0.012221 + 112. D(H 21,C 9,C 8,C 7) 130.6356 0.012221 + 113. D(C 0,C 9,C 8,H 20) 74.4066 0.012221 + 114. D(C 0,C 9,C 8,H 19) -169.1919 0.012221 + 115. D(C 0,C 9,C 8,C 7) -49.3643 0.012221 + 116. D(H 21,C 9,C 0,H 10) -0.0322 0.038743 + 117. D(H 21,C 9,C 0,C 1) 179.9675 0.038743 + 118. D(C 8,C 9,C 0,H 10) 179.9677 0.038743 + 119. D(C 8,C 9,C 0,C 1) -0.0325 0.038743 + ----------------------------------------------------------------- + +Number of atoms .... 22 +Number of degrees of freedom .... 119 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.380605 -0.242549 0.149695 + C -1.449200 0.879662 0.424952 + C -0.230248 0.721088 -0.472813 + C 0.754566 1.774727 -0.147754 + C 2.032805 1.558211 0.096482 + C 2.563635 0.223619 0.056886 + C 1.754961 -0.771457 -0.227907 + C 0.322403 -0.657690 -0.519894 + C -0.439775 -1.635363 0.349136 + C -1.921281 -1.505430 0.103706 + H -3.439952 -0.066440 -0.018039 + H -1.900430 1.851023 0.139488 + H -1.156877 0.962212 1.491258 + H -0.613609 0.988662 -1.497906 + H 0.389248 2.792227 -0.110380 + H 2.670442 2.424395 0.328702 + H 3.615051 0.073289 0.262594 + H 2.193416 -1.765191 -0.247136 + H 0.206146 -1.081050 -1.568010 + H -0.174292 -2.679002 0.087639 + H -0.240103 -1.488578 1.411326 + H -2.556302 -2.356366 -0.092025 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.498691 -0.458351 0.282883 + 1 C 6.0000 0 12.011 -2.738591 1.662320 0.803043 + 2 C 6.0000 0 12.011 -0.435106 1.362659 -0.893487 + 3 C 6.0000 0 12.011 1.425923 3.353748 -0.279215 + 4 C 6.0000 0 12.011 3.841445 2.944592 0.182325 + 5 C 6.0000 0 12.011 4.844568 0.422579 0.107499 + 6 C 6.0000 0 12.011 3.316396 -1.457842 -0.430682 + 7 C 6.0000 0 12.011 0.609253 -1.242854 -0.982457 + 8 C 6.0000 0 12.011 -0.831054 -3.090388 0.659771 + 9 C 6.0000 0 12.011 -3.630695 -2.844850 0.195976 + 10 H 1.0000 0 1.008 -6.500567 -0.125553 -0.034089 + 11 H 1.0000 0 1.008 -3.591292 3.497927 0.263594 + 12 H 1.0000 0 1.008 -2.186181 1.818317 2.818069 + 13 H 1.0000 0 1.008 -1.159553 1.868300 -2.830632 + 14 H 1.0000 0 1.008 0.735572 5.276544 -0.208588 + 15 H 1.0000 0 1.008 5.046404 4.581443 0.621157 + 16 H 1.0000 0 1.008 6.831456 0.138496 0.496231 + 17 H 1.0000 0 1.008 4.144956 -3.335728 -0.467019 + 18 H 1.0000 0 1.008 0.389559 -2.042888 -2.963109 + 19 H 1.0000 0 1.008 -0.329364 -5.062580 0.165614 + 20 H 1.0000 0 1.008 -0.453729 -2.813005 2.667020 + 21 H 1.0000 0 1.008 -4.830711 -4.452886 -0.173902 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.484129111161 0.00000000 0.00000000 + C 2 1 0 1.522160204119 108.32494171 0.00000000 + C 3 2 1 1.478403568177 109.23947393 183.97113832 + C 4 3 2 1.319251811851 124.69192233 129.73737150 + C 5 4 3 1.436831283965 120.35126379 0.06372100 + C 6 5 4 1.313482750896 118.82902223 0.09759578 + C 7 6 5 1.466431642397 125.86293753 0.06284073 + C 8 7 6 1.513926332261 109.11216326 230.90229594 + C 1 2 3 1.344604754290 120.14191598 47.98647221 + H 1 2 3 1.086906224587 121.18278847 227.98619984 + H 2 1 3 1.108440526378 111.06262144 115.28621039 + H 2 1 3 1.108727073930 113.58654303 235.74809130 + H 3 2 1 1.126666392703 103.85115265 72.44639333 + H 4 3 2 1.081739482038 116.93620520 309.73690377 + H 5 4 3 1.100355303538 118.12165295 180.06421769 + H 6 5 4 1.081845874060 118.87383728 180.09798762 + H 7 6 5 1.086333192083 116.63824695 180.06301043 + H 8 7 6 1.136352290931 104.75541857 120.35198371 + H 9 8 7 1.108171587174 110.61687007 295.11823072 + H 9 8 7 1.090716434234 112.32997626 56.16166387 + H 10 1 2 1.079654746156 123.06094758 179.96751131 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.804597567474 0.00000000 0.00000000 + C 2 1 0 2.876465917739 108.32494171 0.00000000 + C 3 2 1 2.793777859266 109.23947393 183.97113832 + C 4 3 2 2.493024626078 124.69192233 129.73737150 + C 5 4 3 2.715217627344 120.35126379 0.06372100 + C 6 5 4 2.482122680823 118.82902223 0.09759578 + C 7 6 5 2.771154198246 125.86293753 0.06284073 + C 8 7 6 2.860906154905 109.11216326 230.90229594 + C 1 2 3 2.540934743976 120.14191598 47.98647221 + H 1 2 3 2.053955097724 121.18278847 227.98619984 + H 2 1 3 2.094649030594 111.06262144 115.28621039 + H 2 1 3 2.095190526991 113.58654303 235.74809130 + H 3 2 1 2.129090926501 103.85115265 72.44639333 + H 4 3 2 2.044191369302 116.93620520 309.73690377 + H 5 4 3 2.079370173695 118.12165295 180.06421769 + H 6 5 4 2.044392421085 118.87383728 180.09798762 + H 7 6 5 2.052872223226 116.63824695 180.06301043 + H 8 7 6 2.147394621514 104.75541857 120.35198371 + H 9 8 7 2.094140809151 110.61687007 295.11823072 + H 9 8 7 2.061155350470 112.32997626 56.16166387 + H 10 1 2 2.040251789424 123.06094758 179.96751131 + +--------------------- +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 +--------------------------------- +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 + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 200 +Number of shells ... 96 +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 ... 622 + # of shells in Aux-J ... 210 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 4394 +Total number of primitive shell pairs ... 16456 +Primitive shell pairs kept ... 11399 + la=0 lb=0: 1407 shell pairs + la=1 lb=0: 1628 shell pairs + la=1 lb=1: 496 shell pairs + la=2 lb=0: 506 shell pairs + la=2 lb=1: 304 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.96 + MB left = 4087.04 + MB needed = 0.61 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 513.779853665543 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.348e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 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 ... 97895 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4450 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 25.5 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 .... 622 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 72 + Basis Dimension Dim .... 200 + Nuclear Repulsion ENuc .... 513.7798536655 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 = 71.993427534 + EX = -54.743352636 + EC = -2.392887200 + EX+EC = -57.136239837 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 11.8 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 -387.1975314831964852 0.00e+00 9.87e-03 5.97e-02 1.27e-01 0.700 0.2 + 2 -387.3033807373344644 -1.06e-01 7.21e-03 3.43e-02 5.86e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -387.3422309737891283 -3.89e-02 3.32e-03 2.07e-02 2.07e-02 0.700 0.2 + 4 -387.3650503131163987 -2.28e-02 6.16e-03 4.75e-02 9.09e-03 0.000 0.2 + 5 -387.4158356552095483 -5.08e-02 1.31e-03 1.10e-02 4.96e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -387.4162426509843726 -4.07e-04 5.34e-04 5.63e-03 1.12e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 7 -387.4162685233301318 -2.59e-05 3.52e-04 3.09e-03 2.48e-04 0.2 + 8 -387.4162656643702576 2.86e-06 1.34e-04 1.15e-03 7.49e-04 0.2 + 9 -387.4162713500925292 -5.69e-06 1.57e-04 1.68e-03 1.48e-04 0.2 + 10 -387.4162714120060400 -6.19e-08 4.89e-05 3.56e-04 8.40e-05 0.2 + 11 -387.4162718924973206 -4.80e-07 5.42e-05 5.76e-04 6.17e-05 0.1 + 12 -387.4162717427274174 1.50e-07 2.83e-05 2.53e-04 1.05e-04 0.1 + 13 -387.4162719481231534 -2.05e-07 1.81e-05 1.88e-04 8.52e-06 0.1 + 14 -387.4162719559702737 -7.85e-09 9.76e-06 9.84e-05 1.17e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -387.41627195813362 Eh -10542.13271 eV + +Components: +Nuclear Repulsion : 513.77985366554333 Eh 13980.66058 eV +Electronic Energy : -901.19612562367695 Eh -24522.79329 eV +One Electron Energy: -1540.44210391846764 Eh -41917.56070 eV +Two Electron Energy: 639.24597829479069 Eh 17394.76740 eV + +Virial components: +Potential Energy : -771.09120476518785 Eh -20982.45841 eV +Kinetic Energy : 383.67493280705423 Eh 10440.32570 eV +Virial Ratio : 2.00975132548720 + +DFT components: +N(Alpha) : 35.999845694684 electrons +N(Beta) : 35.999845694684 electrons +N(Total) : 71.999691389368 electrons +E(X) : -55.862433062407 Eh +E(C) : -2.400351990941 Eh +E(XC) : -58.262785053348 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.8471e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.8388e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.7602e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1214e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1656e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0167e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900404 -269.4037 + 1 2.0000 -9.899305 -269.3738 + 2 2.0000 -9.896972 -269.3103 + 3 2.0000 -9.893774 -269.2233 + 4 2.0000 -9.887474 -269.0518 + 5 2.0000 -9.886635 -269.0290 + 6 2.0000 -9.883098 -268.9328 + 7 2.0000 -9.882728 -268.9227 + 8 2.0000 -9.881929 -268.9010 + 9 2.0000 -9.881059 -268.8773 + 10 2.0000 -0.788367 -21.4526 + 11 2.0000 -0.731364 -19.9014 + 12 2.0000 -0.695248 -18.9187 + 13 2.0000 -0.662352 -18.0235 + 14 2.0000 -0.635762 -17.3000 + 15 2.0000 -0.561540 -15.2803 + 16 2.0000 -0.537951 -14.6384 + 17 2.0000 -0.528890 -14.3918 + 18 2.0000 -0.463722 -12.6185 + 19 2.0000 -0.451848 -12.2954 + 20 2.0000 -0.443345 -12.0640 + 21 2.0000 -0.414976 -11.2921 + 22 2.0000 -0.407522 -11.0892 + 23 2.0000 -0.377827 -10.2812 + 24 2.0000 -0.375667 -10.2224 + 25 2.0000 -0.368061 -10.0155 + 26 2.0000 -0.338340 -9.2067 + 27 2.0000 -0.335281 -9.1235 + 28 2.0000 -0.322039 -8.7631 + 29 2.0000 -0.305271 -8.3068 + 30 2.0000 -0.300190 -8.1686 + 31 2.0000 -0.281383 -7.6568 + 32 2.0000 -0.270017 -7.3475 + 33 2.0000 -0.260723 -7.0946 + 34 2.0000 -0.214312 -5.8317 + 35 2.0000 -0.179788 -4.8923 + 36 0.0000 -0.053587 -1.4582 + 37 0.0000 -0.019617 -0.5338 + 38 0.0000 0.023086 0.6282 + 39 0.0000 0.058291 1.5862 + 40 0.0000 0.061015 1.6603 + 41 0.0000 0.062804 1.7090 + 42 0.0000 0.067366 1.8331 + 43 0.0000 0.071526 1.9463 + 44 0.0000 0.101377 2.7586 + 45 0.0000 0.112946 3.0734 + 46 0.0000 0.118762 3.2317 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.090380 + 1 C : 0.118412 + 2 C : -0.007273 + 3 C : -0.030509 + 4 C : -0.003192 + 5 C : 0.012410 + 6 C : -0.022590 + 7 C : 0.019354 + 8 C : 0.091787 + 9 C : -0.074083 + 10 H : -0.008664 + 11 H : 0.011506 + 12 H : 0.024838 + 13 H : 0.017140 + 14 H : -0.025503 + 15 H : -0.020215 + 16 H : -0.027454 + 17 H : -0.023102 + 18 H : 0.018795 + 19 H : 0.008934 + 20 H : 0.020949 + 21 H : -0.011160 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.186579 s : 3.186579 + pz : 1.001776 p : 2.871021 + px : 0.879847 + py : 0.989398 + dz2 : 0.002434 d : 0.032780 + dxz : 0.002216 + dyz : 0.006485 + dx2y2 : 0.012009 + dxy : 0.009636 + + 1 C s : 2.913556 s : 2.913556 + pz : 1.000189 p : 2.933747 + px : 0.948316 + py : 0.985242 + dz2 : 0.009241 d : 0.034285 + dxz : 0.006463 + dyz : 0.004050 + dx2y2 : 0.006637 + dxy : 0.007893 + + 2 C s : 2.933432 s : 2.933432 + pz : 1.020818 p : 3.030408 + px : 0.993203 + py : 1.016387 + dz2 : 0.008665 d : 0.043432 + dxz : 0.008016 + dyz : 0.006599 + dx2y2 : 0.009283 + dxy : 0.010869 + + 3 C s : 3.189422 s : 3.189422 + pz : 0.996167 p : 2.806452 + px : 0.958997 + py : 0.851288 + dz2 : 0.003111 d : 0.034634 + dxz : 0.007836 + dyz : 0.001999 + dx2y2 : 0.010676 + dxy : 0.011012 + + 4 C s : 3.154025 s : 3.154025 + pz : 1.002725 p : 2.814209 + px : 0.950913 + py : 0.860571 + dz2 : 0.002449 d : 0.034958 + dxz : 0.005658 + dyz : 0.004477 + dx2y2 : 0.009948 + dxy : 0.012426 + + 5 C s : 3.161589 s : 3.161589 + pz : 1.005933 p : 2.790830 + px : 0.812697 + py : 0.972200 + dz2 : 0.002596 d : 0.035171 + dxz : 0.002984 + dyz : 0.006982 + dx2y2 : 0.012910 + dxy : 0.009700 + + 6 C s : 3.188146 s : 3.188146 + pz : 0.988921 p : 2.798926 + px : 0.947891 + py : 0.862115 + dz2 : 0.003297 d : 0.035518 + dxz : 0.006447 + dyz : 0.003661 + dx2y2 : 0.011322 + dxy : 0.010791 + + 7 C s : 2.921070 s : 2.921070 + pz : 1.020127 p : 3.016007 + px : 0.967952 + py : 1.027927 + dz2 : 0.008653 d : 0.043568 + dxz : 0.006403 + dyz : 0.008088 + dx2y2 : 0.010920 + dxy : 0.009505 + + 8 C s : 2.925817 s : 2.925817 + pz : 1.007040 p : 2.947839 + px : 0.963866 + py : 0.976934 + dz2 : 0.009989 d : 0.034557 + dxz : 0.006175 + dyz : 0.003573 + dx2y2 : 0.008790 + dxy : 0.006029 + + 9 C s : 3.202220 s : 3.202220 + pz : 1.002526 p : 2.839808 + px : 0.931922 + py : 0.905361 + dz2 : 0.002285 d : 0.032054 + dxz : 0.004082 + dyz : 0.004577 + dx2y2 : 0.009421 + dxy : 0.011689 + + 10 H s : 0.985525 s : 0.985525 + pz : 0.005533 p : 0.023139 + px : 0.013410 + py : 0.004197 + + 11 H s : 0.966466 s : 0.966466 + pz : 0.005272 p : 0.022028 + px : 0.005862 + py : 0.010895 + + 12 H s : 0.952750 s : 0.952750 + pz : 0.012707 p : 0.022412 + px : 0.004839 + py : 0.004866 + + 13 H s : 0.961622 s : 0.961622 + pz : 0.011329 p : 0.021238 + px : 0.005503 + py : 0.004405 + + 14 H s : 1.001906 s : 1.001906 + pz : 0.005405 p : 0.023597 + px : 0.005359 + py : 0.012833 + + 15 H s : 0.997593 s : 0.997593 + pz : 0.005445 p : 0.022622 + px : 0.007395 + py : 0.009783 + + 16 H s : 1.004131 s : 1.004131 + pz : 0.005539 p : 0.023323 + px : 0.013745 + py : 0.004039 + + 17 H s : 0.999563 s : 0.999563 + pz : 0.005313 p : 0.023539 + px : 0.005614 + py : 0.012612 + + 18 H s : 0.960298 s : 0.960298 + pz : 0.011469 p : 0.020908 + px : 0.004486 + py : 0.004953 + + 19 H s : 0.969062 s : 0.969062 + pz : 0.004946 p : 0.022004 + px : 0.005170 + py : 0.011888 + + 20 H s : 0.955869 s : 0.955869 + pz : 0.013099 p : 0.023181 + px : 0.004984 + py : 0.005098 + + 21 H s : 0.987887 s : 0.987887 + pz : 0.005756 p : 0.023273 + px : 0.007048 + py : 0.010469 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.043865 + 1 C : -0.035561 + 2 C : -0.036745 + 3 C : -0.017648 + 4 C : -0.055534 + 5 C : -0.054537 + 6 C : -0.013238 + 7 C : -0.038073 + 8 C : -0.032573 + 9 C : -0.041930 + 10 H : 0.020267 + 11 H : 0.033808 + 12 H : 0.036704 + 13 H : 0.045042 + 14 H : 0.022026 + 15 H : 0.028430 + 16 H : 0.026119 + 17 H : 0.023996 + 18 H : 0.047626 + 19 H : 0.030544 + 20 H : 0.033284 + 21 H : 0.021859 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.872700 s : 2.872700 + pz : 0.982447 p : 3.082855 + px : 1.029480 + py : 1.070928 + dz2 : 0.006234 d : 0.088310 + dxz : 0.004078 + dyz : 0.014177 + dx2y2 : 0.033744 + dxy : 0.030079 + + 1 C s : 2.835608 s : 2.835608 + pz : 1.045927 p : 3.109796 + px : 1.026621 + py : 1.037248 + dz2 : 0.024203 d : 0.090157 + dxz : 0.018215 + dyz : 0.008945 + dx2y2 : 0.016406 + dxy : 0.022387 + + 2 C s : 2.824399 s : 2.824399 + pz : 1.042087 p : 3.101058 + px : 1.018853 + py : 1.040119 + dz2 : 0.021989 d : 0.111288 + dxz : 0.022246 + dyz : 0.013689 + dx2y2 : 0.023844 + dxy : 0.029521 + + 3 C s : 2.859636 s : 2.859636 + pz : 0.969222 p : 3.064267 + px : 1.072598 + py : 1.022447 + dz2 : 0.007733 d : 0.093746 + dxz : 0.016829 + dyz : 0.004375 + dx2y2 : 0.030988 + dxy : 0.033821 + + 4 C s : 2.856746 s : 2.856746 + pz : 0.994974 p : 3.103431 + px : 1.080223 + py : 1.028234 + dz2 : 0.006378 d : 0.095357 + dxz : 0.013069 + dyz : 0.009626 + dx2y2 : 0.029657 + dxy : 0.036627 + + 5 C s : 2.850435 s : 2.850435 + pz : 0.997869 p : 3.107262 + px : 1.041720 + py : 1.067672 + dz2 : 0.006802 d : 0.096840 + dxz : 0.006479 + dyz : 0.016146 + dx2y2 : 0.038226 + dxy : 0.029187 + + 6 C s : 2.856417 s : 2.856417 + pz : 0.964478 p : 3.060908 + px : 1.036842 + py : 1.059588 + dz2 : 0.008099 d : 0.095913 + dxz : 0.013976 + dyz : 0.007916 + dx2y2 : 0.034706 + dxy : 0.031216 + + 7 C s : 2.822932 s : 2.822932 + pz : 1.040282 p : 3.102452 + px : 1.033666 + py : 1.028504 + dz2 : 0.022671 d : 0.112689 + dxz : 0.014768 + dyz : 0.020391 + dx2y2 : 0.030191 + dxy : 0.024668 + + 8 C s : 2.834171 s : 2.834171 + pz : 1.050403 p : 3.108294 + px : 1.023888 + py : 1.034003 + dz2 : 0.025825 d : 0.090108 + dxz : 0.015064 + dyz : 0.010067 + dx2y2 : 0.024715 + dxy : 0.014436 + + 9 C s : 2.876443 s : 2.876443 + pz : 0.982704 p : 3.080293 + px : 1.022948 + py : 1.074641 + dz2 : 0.005792 d : 0.085194 + dxz : 0.007880 + dyz : 0.009945 + dx2y2 : 0.030033 + dxy : 0.031544 + + 10 H s : 0.909383 s : 0.909383 + pz : 0.016620 p : 0.070351 + px : 0.040673 + py : 0.013058 + + 11 H s : 0.901462 s : 0.901462 + pz : 0.014296 p : 0.064730 + px : 0.017592 + py : 0.032841 + + 12 H s : 0.897161 s : 0.897161 + pz : 0.038864 p : 0.066136 + px : 0.014607 + py : 0.012665 + + 13 H s : 0.890988 s : 0.890988 + pz : 0.034237 p : 0.063970 + px : 0.016025 + py : 0.013708 + + 14 H s : 0.906854 s : 0.906854 + pz : 0.016397 p : 0.071119 + px : 0.015590 + py : 0.039132 + + 15 H s : 0.905220 s : 0.905220 + pz : 0.015804 p : 0.066350 + px : 0.020712 + py : 0.029835 + + 16 H s : 0.904602 s : 0.904602 + pz : 0.016417 p : 0.069279 + px : 0.039802 + py : 0.013060 + + 17 H s : 0.905744 s : 0.905744 + pz : 0.015974 p : 0.070261 + px : 0.017979 + py : 0.036308 + + 18 H s : 0.890353 s : 0.890353 + pz : 0.034167 p : 0.062021 + px : 0.012848 + py : 0.015007 + + 19 H s : 0.904257 s : 0.904257 + pz : 0.013642 p : 0.065199 + px : 0.015195 + py : 0.036361 + + 20 H s : 0.897130 s : 0.897130 + pz : 0.040586 p : 0.069586 + px : 0.015191 + py : 0.013810 + + 21 H s : 0.906365 s : 0.906365 + pz : 0.017270 p : 0.071776 + px : 0.024381 + py : 0.030125 + + + + ***************************** + * 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 6.0904 6.0000 -0.0904 3.9920 3.9920 0.0000 + 1 C 5.8816 6.0000 0.1184 3.9953 3.9953 -0.0000 + 2 C 6.0073 6.0000 -0.0073 4.0220 4.0220 -0.0000 + 3 C 6.0305 6.0000 -0.0305 3.9477 3.9477 -0.0000 + 4 C 6.0032 6.0000 -0.0032 3.8641 3.8641 0.0000 + 5 C 5.9876 6.0000 0.0124 3.8464 3.8464 -0.0000 + 6 C 6.0226 6.0000 -0.0226 3.9270 3.9270 0.0000 + 7 C 5.9806 6.0000 0.0194 4.0172 4.0172 -0.0000 + 8 C 5.9082 6.0000 0.0918 4.0160 4.0160 0.0000 + 9 C 6.0741 6.0000 -0.0741 3.9840 3.9840 0.0000 + 10 H 1.0087 1.0000 -0.0087 0.9816 0.9816 0.0000 + 11 H 0.9885 1.0000 0.0115 0.9785 0.9785 0.0000 + 12 H 0.9752 1.0000 0.0248 0.9851 0.9851 -0.0000 + 13 H 0.9829 1.0000 0.0171 0.9673 0.9673 -0.0000 + 14 H 1.0255 1.0000 -0.0255 0.9842 0.9842 -0.0000 + 15 H 1.0202 1.0000 -0.0202 0.9755 0.9755 0.0000 + 16 H 1.0275 1.0000 -0.0275 0.9751 0.9751 -0.0000 + 17 H 1.0231 1.0000 -0.0231 0.9855 0.9855 -0.0000 + 18 H 0.9812 1.0000 0.0188 0.9684 0.9684 0.0000 + 19 H 0.9911 1.0000 0.0089 0.9800 0.9800 -0.0000 + 20 H 0.9791 1.0000 0.0209 0.9832 0.9832 0.0000 + 21 H 1.0112 1.0000 -0.0112 0.9820 0.9820 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0599 B( 0-C , 9-C ) : 1.8814 B( 0-C , 10-H ) : 0.9769 +B( 1-C , 2-C ) : 1.0865 B( 1-C , 11-H ) : 0.9166 B( 1-C , 12-H ) : 0.8886 +B( 2-C , 3-C ) : 1.0029 B( 2-C , 7-C ) : 1.0103 B( 2-C , 13-H ) : 0.8497 +B( 3-C , 4-C ) : 1.8169 B( 3-C , 6-C ) : 0.1097 B( 3-C , 14-H ) : 0.9689 +B( 4-C , 5-C ) : 1.0297 B( 4-C , 15-H ) : 0.9708 B( 5-C , 6-C ) : 1.7972 +B( 5-C , 16-H ) : 0.9817 B( 6-C , 7-C ) : 1.0044 B( 6-C , 17-H ) : 0.9689 +B( 7-C , 8-C ) : 1.0987 B( 7-C , 18-H ) : 0.8502 B( 8-C , 9-C ) : 1.0519 +B( 8-C , 19-H ) : 0.9202 B( 8-C , 20-H ) : 0.8876 B( 9-C , 21-H ) : 0.9839 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.984 sec +Sum of individual times .... 2.826 sec ( 94.7%) + +SCF preparation .... 0.416 sec ( 13.9%) +Fock matrix formation .... 2.177 sec ( 73.0%) + Startup .... 0.003 sec ( 0.1% of F) + Split-RI-J .... 0.747 sec ( 34.3% of F) + XC integration .... 1.505 sec ( 69.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.423 sec ( 28.1% of XC) + Density eval. .... 0.265 sec ( 17.6% of XC) + XC-Functional eval. .... 0.063 sec ( 4.2% of XC) + XC-Potential eval. .... 0.361 sec ( 24.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.025 sec ( 0.8%) +Total Energy calculation .... 0.012 sec ( 0.4%) +Population analysis .... 0.015 sec ( 0.5%) +Orbital Transformation .... 0.024 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.088 sec ( 2.9%) +SOSCF solution .... 0.069 sec ( 2.3%) +Finished LeanSCF after 3.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025416475 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -387.441688433143 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000541762 -0.000022205 0.000061518 + 2 C : -0.000428329 0.000298967 0.000138060 + 3 C : -0.000098454 0.000227145 -0.000150820 + 4 C : 0.000178297 0.000543031 -0.000056662 + 5 C : 0.000446434 0.000364224 0.000036019 + 6 C : 0.000576246 0.000027935 0.000026700 + 7 C : 0.000502173 -0.000267276 -0.000082189 + 8 C : 0.000084284 -0.000222892 -0.000168899 + 9 C : -0.000113892 -0.000512612 0.000114612 + 10 C : -0.000410000 -0.000370728 0.000050390 + 11 H : -0.000140073 0.000001108 0.000003353 + 12 H : -0.000116621 0.000106232 0.000020072 + 13 H : -0.000119134 0.000076778 0.000101711 + 14 H : -0.000049148 0.000099622 -0.000111058 + 15 H : 0.000021370 0.000161478 -0.000005147 + 16 H : 0.000083709 0.000092457 0.000023512 + 17 H : 0.000123483 -0.000010342 0.000020641 + 18 H : 0.000125615 -0.000101951 -0.000012974 + 19 H : 0.000031639 -0.000100534 -0.000116216 + 20 H : -0.000014971 -0.000158056 0.000015962 + 21 H : -0.000041424 -0.000134958 0.000091696 + 22 H : -0.000099440 -0.000097423 -0.000000283 + +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 ... 0.0017221122 +RMS gradient ... 0.0002119774 +MAX gradient ... 0.0005762459 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.015393409 0.009777666 -0.004626266 + 2 C : 0.012203349 -0.009166701 0.005439481 + 3 C : 0.009221572 -0.031317104 0.019747756 + 4 C : 0.016349307 -0.012964976 0.003586262 + 5 C : -0.026456553 -0.016759177 -0.007807520 + 6 C : -0.019669757 -0.023986096 -0.007201081 + 7 C : -0.007146734 0.033132449 0.003673468 + 8 C : -0.006184846 0.032915355 0.024624516 + 9 C : 0.025103446 0.031199512 0.009505044 + 10 C : -0.015479165 -0.020907439 -0.008420031 + 11 H : 0.010952091 -0.005845429 0.001374742 + 12 H : 0.003589162 -0.000820597 -0.005847103 + 13 H : -0.001085775 0.002951055 -0.002922128 + 14 H : -0.001613873 0.003132720 -0.005681619 + 15 H : 0.007831703 -0.013306983 -0.000233622 + 16 H : -0.003871631 0.001702438 -0.000710853 + 17 H : -0.012338599 0.004145472 -0.002218308 + 18 H : -0.000217103 0.013584369 0.001155504 + 19 H : 0.000608506 -0.006294191 -0.009547656 + 20 H : -0.008804812 0.000048262 -0.003861953 + 21 H : -0.006252454 -0.002693823 -0.012971591 + 22 H : 0.007868761 0.011473218 0.002942959 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002137008 0.0002598683 -0.0004375010 + +Norm of the Cartesian gradient ... 0.1069239478 +RMS gradient ... 0.0131614282 +MAX gradient ... 0.0331324486 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.025 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.045 sec ( 4.4%) +RI-J Coulomb gradient .... 0.237 sec ( 23.1%) +XC gradient .... 0.705 sec ( 68.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.9 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 .... 22 +Number of internal coordinates .... 119 +Current Energy .... -387.441688433 Eh +Current gradient norm .... 0.106923948 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 .... 0.970012246 +Lowest eigenvalues of augmented Hessian: + -0.025465875 0.015156648 0.020120291 0.022513511 0.024309110 +Length of the computed step .... 0.250570083 +The final length of the internal step .... 0.250570083 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0229697218 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0539955051 RMS(Int)= 1.1511148525 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0102976984 0.0001000000 NO + MAX gradient 0.0484392658 0.0003000000 NO + RMS step 0.0229697218 0.0020000000 NO + MAX step 0.1011420181 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0535 Max(Angles) 2.24 + Max(Dihed) 2.19 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) 1.4841 -0.012678 0.0131 1.4973 + 2. B(C 2,C 1) 1.5222 -0.026133 0.0333 1.5555 + 3. B(C 3,C 2) 1.4784 -0.024602 0.0263 1.5047 + 4. B(C 4,C 3) 1.3193 -0.042297 0.0269 1.3461 + 5. B(C 5,C 4) 1.4368 -0.025800 0.0258 1.4626 + 6. B(C 6,C 5) 1.3135 -0.048439 0.0306 1.3441 + 7. B(C 7,C 2) 1.4862 -0.046973 0.0535 1.5397 + 8. B(C 7,C 6) 1.4664 -0.029630 0.0315 1.4979 + 9. B(C 8,C 7) 1.5139 -0.023546 0.0310 1.5450 + 10. B(C 9,C 8) 1.5073 -0.008333 0.0103 1.5176 + 11. B(C 9,C 0) 1.3446 -0.009922 0.0061 1.3507 + 12. B(H 10,C 0) 1.0869 -0.011834 0.0161 1.1030 + 13. B(H 11,C 1) 1.1084 -0.000674 0.0010 1.1094 + 14. B(H 12,C 1) 1.1087 -0.002882 0.0042 1.1129 + 15. B(H 13,C 2) 1.1267 0.006464 -0.0101 1.1166 + 16. B(H 14,C 3) 1.0817 -0.015168 0.0202 1.1020 + 17. B(H 15,C 4) 1.1004 -0.001052 0.0015 1.1019 + 18. B(H 16,C 5) 1.0818 -0.012990 0.0173 1.0992 + 19. B(H 17,C 6) 1.0863 -0.012536 0.0170 1.1033 + 20. B(H 18,C 7) 1.1364 0.011087 -0.0178 1.1185 + 21. B(H 19,C 8) 1.1082 -0.001244 0.0018 1.1100 + 22. B(H 20,C 8) 1.0907 -0.014136 0.0194 1.1102 + 23. B(H 21,C 9) 1.0797 -0.014203 0.0188 1.0985 + 24. A(C 9,C 0,H 10) 118.68 -0.007127 0.95 119.63 + 25. A(C 1,C 0,H 10) 121.18 0.001096 -0.28 120.91 + 26. A(C 1,C 0,C 9) 120.14 0.006031 -0.68 119.46 + 27. A(C 2,C 1,H 12) 111.34 0.004013 -1.25 110.09 + 28. A(C 2,C 1,H 11) 105.39 -0.002774 1.64 107.03 + 29. A(H 11,C 1,H 12) 106.84 -0.000242 -0.49 106.36 + 30. A(C 0,C 1,H 12) 113.59 0.005871 -1.61 111.98 + 31. A(C 0,C 1,H 11) 111.06 0.001701 0.08 111.14 + 32. A(C 0,C 1,C 2) 108.32 -0.008946 1.82 110.14 + 33. A(C 7,C 2,H 13) 108.54 0.001548 -0.25 108.30 + 34. A(C 3,C 2,H 13) 104.92 -0.000470 0.36 105.28 + 35. A(C 1,C 2,H 13) 103.85 -0.000645 0.04 103.89 + 36. A(C 1,C 2,C 3) 109.24 -0.004104 0.60 109.84 + 37. A(C 1,C 2,C 7) 114.40 0.005929 -0.78 113.62 + 38. A(C 3,C 2,C 7) 114.86 -0.002465 0.10 114.96 + 39. A(C 4,C 3,H 14) 118.37 -0.004117 0.62 118.99 + 40. A(C 2,C 3,H 14) 116.94 0.001726 -0.25 116.69 + 41. A(C 2,C 3,C 4) 124.69 0.002391 -0.37 124.33 + 42. A(C 5,C 4,H 15) 121.53 0.004974 -0.85 120.68 + 43. A(C 3,C 4,H 15) 118.12 -0.003684 0.47 118.59 + 44. A(C 3,C 4,C 5) 120.35 -0.001290 0.38 120.73 + 45. A(C 6,C 5,H 16) 122.30 0.004534 -0.77 121.53 + 46. A(C 4,C 5,H 16) 118.87 -0.000327 -0.08 118.80 + 47. A(C 4,C 5,C 6) 118.83 -0.004207 0.85 119.68 + 48. A(C 5,C 6,H 17) 116.64 -0.009532 1.25 117.89 + 49. A(C 7,C 6,H 17) 117.50 0.001478 -0.37 117.13 + 50. A(C 5,C 6,C 7) 125.86 0.008054 -0.89 124.98 + 51. A(C 6,C 7,C 8) 109.11 -0.002492 0.60 109.71 + 52. A(C 2,C 7,C 8) 113.19 0.004670 -0.38 112.81 + 53. A(C 2,C 7,C 6) 115.40 -0.002486 -0.07 115.33 + 54. A(C 8,C 7,H 18) 103.73 -0.000920 0.15 103.88 + 55. A(C 6,C 7,H 18) 104.76 -0.001319 0.40 105.15 + 56. A(C 2,C 7,H 18) 109.68 0.002312 -0.63 109.05 + 57. A(C 7,C 8,C 9) 110.22 -0.002615 0.77 110.99 + 58. A(H 19,C 8,H 20) 108.22 0.003640 -1.01 107.21 + 59. A(C 9,C 8,H 20) 109.08 -0.003171 0.05 109.13 + 60. A(C 7,C 8,H 20) 112.33 0.005042 -1.44 110.89 + 61. A(C 9,C 8,H 19) 106.15 -0.007637 2.24 108.39 + 62. A(C 7,C 8,H 19) 110.62 0.004050 -0.42 110.20 + 63. A(C 0,C 9,C 8) 114.28 -0.013516 2.12 116.40 + 64. A(C 8,C 9,H 21) 122.66 0.007287 -1.19 121.47 + 65. A(C 0,C 9,H 21) 123.06 0.006230 -0.93 122.13 + 66. D(C 2,C 1,C 0,H 10) -132.01 0.002287 -1.02 -133.03 + 67. D(H 11,C 1,C 0,H 10) -16.73 -0.005330 2.06 -14.67 + 68. D(H 12,C 1,C 0,C 9) -76.27 -0.000199 0.08 -76.18 + 69. D(C 2,C 1,C 0,C 9) 47.99 0.002354 -1.29 46.70 + 70. D(H 11,C 1,C 0,C 9) 163.27 -0.005263 1.79 165.06 + 71. D(C 3,C 2,C 1,H 11) 65.03 0.001763 -0.66 64.38 + 72. D(C 7,C 2,C 1,C 0) -45.69 -0.004252 1.22 -44.47 + 73. D(C 7,C 2,C 1,H 11) -164.62 -0.000309 -0.65 -165.27 + 74. D(C 3,C 2,C 1,H 12) -50.44 0.001641 -0.39 -50.84 + 75. D(C 3,C 2,C 1,C 0) -176.03 -0.002180 1.21 -174.82 + 76. D(C 7,C 2,C 1,H 12) 79.90 -0.000431 -0.38 79.51 + 77. D(C 4,C 3,C 2,H 13) -119.44 -0.000802 -0.04 -119.49 + 78. D(C 4,C 3,C 2,C 7) -0.35 -0.000592 -0.05 -0.40 + 79. D(H 14,C 3,C 2,C 1) -50.26 0.001440 -0.12 -50.38 + 80. D(C 4,C 3,C 2,C 1) 129.74 0.001870 -0.51 129.23 + 81. D(H 14,C 3,C 2,C 7) 179.65 -0.001022 0.35 179.99 + 82. D(H 15,C 4,C 3,H 14) 0.06 0.000396 -0.18 -0.12 + 83. D(C 5,C 4,C 3,H 14) -179.94 0.000701 -0.23 -180.16 + 84. D(C 5,C 4,C 3,C 2) 0.06 0.000266 0.17 0.23 + 85. D(H 15,C 4,C 3,C 2) -179.94 -0.000039 0.22 -179.72 + 86. D(H 16,C 5,C 4,H 15) 0.10 -0.000018 -0.04 0.06 + 87. D(H 16,C 5,C 4,C 3) -179.90 -0.000333 0.01 -179.89 + 88. D(C 6,C 5,C 4,H 15) -179.90 0.000518 -0.10 -180.00 + 89. D(C 6,C 5,C 4,C 3) 0.10 0.000202 -0.05 0.05 + 90. D(H 17,C 6,C 5,H 16) 0.06 -0.000455 0.15 0.21 + 91. D(C 7,C 6,C 5,C 4) 0.06 -0.000322 -0.20 -0.14 + 92. D(C 7,C 6,C 5,H 16) -179.94 0.000233 -0.26 -180.20 + 93. D(H 17,C 6,C 5,C 4) -179.94 -0.001009 0.21 -179.73 + 94. D(C 6,C 7,C 2,H 13) 117.51 -0.000621 0.17 117.68 + 95. D(C 6,C 7,C 2,C 3) 0.46 0.000413 -0.17 0.29 + 96. D(C 6,C 7,C 2,C 1) -127.06 0.003082 -0.40 -127.45 + 97. D(C 8,C 7,C 6,H 17) 50.90 -0.001528 -0.05 50.85 + 98. D(C 8,C 7,C 6,C 5) -129.10 -0.002220 0.36 -128.74 + 99. D(C 2,C 7,C 6,H 17) 179.65 0.000659 -0.10 179.54 + 100. D(C 2,C 7,C 6,C 5) -0.35 -0.000034 0.31 -0.04 + 101. D(C 8,C 7,C 2,H 13) -115.79 -0.002109 0.62 -115.17 + 102. D(C 8,C 7,C 2,C 3) 127.17 -0.001075 0.27 127.44 + 103. D(H 18,C 7,C 6,C 5) 120.35 0.000467 -0.24 120.11 + 104. D(C 8,C 7,C 2,C 1) -0.35 0.001594 0.05 -0.30 + 105. D(H 19,C 8,C 7,H 18) 46.35 -0.005446 1.64 47.99 + 106. D(H 19,C 8,C 7,C 6) -64.88 -0.002537 0.88 -64.00 + 107. D(H 19,C 8,C 7,C 2) 165.16 -0.000835 0.77 165.93 + 108. D(C 9,C 8,C 7,H 18) -70.74 0.003079 -1.33 -72.07 + 109. D(C 9,C 8,C 7,C 6) 178.03 0.005987 -2.09 175.94 + 110. D(C 9,C 8,C 7,C 2) 48.07 0.007690 -2.19 45.87 + 111. D(H 21,C 9,C 8,H 19) 10.81 -0.000347 -0.36 10.45 + 112. D(H 21,C 9,C 8,C 7) 130.64 -0.001436 0.89 131.52 + 113. D(C 0,C 9,C 8,H 20) 74.41 0.001649 -0.31 74.10 + 114. D(C 0,C 9,C 8,H 19) -169.19 0.000283 -0.28 -169.47 + 115. D(C 0,C 9,C 8,C 7) -49.36 -0.000806 0.96 -48.40 + 116. D(H 21,C 9,C 0,H 10) -0.03 -0.001211 0.34 0.31 + 117. D(H 21,C 9,C 0,C 1) 179.97 -0.001277 0.60 180.57 + 118. D(C 8,C 9,C 0,H 10) 179.97 -0.001844 0.27 180.23 + 119. D(C 8,C 9,C 0,C 1) -0.03 -0.001910 0.53 0.50 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.588 %) +Internal coordinates : 0.000 s ( 0.735 %) +B/P matrices and projection : 0.001 s (34.852 %) +Hessian update/contruction : 0.000 s (12.871 %) +Making the step : 0.001 s (32.530 %) +Converting the step to Cartesian: 0.000 s ( 3.291 %) +Storing new data : 0.000 s ( 0.882 %) +Checking convergence : 0.000 s ( 0.970 %) +Final printing : 0.000 s (13.253 %) +Total time : 0.003 s + +Time for energy+gradient : 6.784 s +Time for complete geometry iter : 7.368 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.430722 -0.246297 0.164081 + C -1.487275 0.890503 0.407719 + C -0.231368 0.747469 -0.498864 + C 0.768140 1.819787 -0.159361 + C 2.068524 1.590112 0.101762 + C 2.609541 0.231775 0.064771 + C 1.800247 -0.798921 -0.234142 + C 0.338924 -0.682186 -0.542049 + C -0.459170 -1.672044 0.335566 + C -1.952224 -1.508511 0.118515 + H -3.508915 -0.066190 0.017052 + H -1.959951 1.862240 0.156465 + H -1.182263 0.957189 1.475973 + H -0.605927 1.006388 -1.518417 + H 0.390276 2.854232 -0.120744 + H 2.716971 2.447132 0.344888 + H 3.675731 0.080291 0.284976 + H 2.238245 -1.811469 -0.249185 + H 0.224909 -1.089679 -1.577451 + H -0.181244 -2.716789 0.083894 + H -0.229377 -1.521219 1.411166 + H -2.603074 -2.373815 -0.066615 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.593398 -0.465433 0.310068 + 1 C 6.0000 0 12.011 -2.810543 1.682806 0.770477 + 2 C 6.0000 0 12.011 -0.437223 1.412512 -0.942717 + 3 C 6.0000 0 12.011 1.451574 3.438900 -0.301149 + 4 C 6.0000 0 12.011 3.908944 3.004877 0.192303 + 5 C 6.0000 0 12.011 4.931317 0.437991 0.122399 + 6 C 6.0000 0 12.011 3.401973 -1.509741 -0.442464 + 7 C 6.0000 0 12.011 0.640474 -1.289145 -1.024323 + 8 C 6.0000 0 12.011 -0.867706 -3.159706 0.634129 + 9 C 6.0000 0 12.011 -3.689168 -2.850672 0.223961 + 10 H 1.0000 0 1.008 -6.630888 -0.125082 0.032223 + 11 H 1.0000 0 1.008 -3.703771 3.519124 0.295676 + 12 H 1.0000 0 1.008 -2.234152 1.808825 2.789184 + 13 H 1.0000 0 1.008 -1.145036 1.901798 -2.869391 + 14 H 1.0000 0 1.008 0.737516 5.393717 -0.228173 + 15 H 1.0000 0 1.008 5.134330 4.624409 0.651744 + 16 H 1.0000 0 1.008 6.946126 0.151729 0.538526 + 17 H 1.0000 0 1.008 4.229670 -3.423181 -0.470892 + 18 H 1.0000 0 1.008 0.425016 -2.059195 -2.980950 + 19 H 1.0000 0 1.008 -0.342501 -5.133987 0.158536 + 20 H 1.0000 0 1.008 -0.433459 -2.874686 2.666717 + 21 H 1.0000 0 1.008 -4.919097 -4.485861 -0.125885 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.497251935059 0.00000000 0.00000000 + C 2 1 0 1.555523976956 110.12658525 0.00000000 + C 3 2 1 1.504707726487 109.83307011 185.19952866 + C 4 3 2 1.346081302606 124.32441171 129.22731668 + C 5 4 3 1.462582712917 120.72412570 0.23383097 + C 6 5 4 1.344112664293 119.67441858 0.05013384 + C 7 6 5 1.497964286396 124.98268466 359.86149280 + C 8 7 6 1.544985881918 109.70915114 231.26372805 + C 1 2 3 1.350637101097 119.45925537 46.68284669 + H 1 2 3 1.102976292190 120.90870524 226.96081034 + H 2 1 3 1.109425343003 111.08243054 118.37217199 + H 2 1 3 1.112944746904 111.98555504 237.13500240 + H 3 2 1 1.116610963111 103.88669958 73.00126017 + H 4 3 2 1.101974468812 116.68642643 309.61959399 + H 5 4 3 1.101851280518 118.59527704 180.28386881 + H 6 5 4 1.099181551339 118.79832037 180.10743681 + H 7 6 5 1.103323755570 117.88778033 180.27501130 + H 8 7 6 1.118529401995 105.14860105 120.11248936 + H 9 8 7 1.109987908223 110.17538630 295.99650375 + H 9 8 7 1.110165737093 110.87839157 54.50867163 + H 10 1 2 1.098467641594 122.13671164 180.58241155 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.829396110745 0.00000000 0.00000000 + C 2 1 0 2.939514311195 110.12658525 0.00000000 + C 3 2 1 2.843485514656 109.83307011 185.19952866 + C 4 3 2 2.543725015917 124.32441171 129.22731668 + C 5 4 3 2.763880775621 120.72412570 0.23383097 + C 6 5 4 2.540004828650 119.67441858 0.05013384 + C 7 6 5 2.830742259683 124.98268466 359.86149280 + C 8 7 6 2.919600197601 109.70915114 231.26372805 + C 1 2 3 2.552334227387 119.45925537 46.68284669 + H 1 2 3 2.084323124447 120.90870524 226.96081034 + H 2 1 3 2.096510064308 111.08243054 118.37217199 + H 2 1 3 2.103160773836 111.98555504 237.13500240 + H 3 2 1 2.110088918414 103.88669958 73.00126017 + H 4 3 2 2.082429952627 116.68642643 309.61959399 + H 5 4 3 2.082197160490 118.59527704 180.28386881 + H 6 5 4 2.077152103490 118.79832037 180.10743681 + H 7 6 5 2.084979735078 117.88778033 180.27501130 + H 8 7 6 2.113714242509 105.14860105 120.11248936 + H 9 8 7 2.097573158506 110.17538630 295.99650375 + H 9 8 7 2.097909206369 110.87839157 54.50867163 + H 10 1 2 2.075803009586 122.13671164 180.58241155 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 200 +Number of shells ... 96 +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 ... 622 + # of shells in Aux-J ... 210 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 4383 +Total number of primitive shell pairs ... 16456 +Primitive shell pairs kept ... 11305 + la=0 lb=0: 1407 shell pairs + la=1 lb=0: 1624 shell pairs + la=1 lb=1: 494 shell pairs + la=2 lb=0: 503 shell pairs + la=2 lb=1: 304 shell pairs + la=2 lb=2: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.25 + MB left = 4086.75 + MB needed = 0.61 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 504.651724905573 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.959e-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 ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98046 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4457 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 25.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.1 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 -387.4295281095605787 0.00e+00 2.99e-03 4.00e-02 1.16e-02 0.700 0.6 + 2 -387.4304420305317080 -9.14e-04 2.52e-03 3.40e-02 8.11e-03 0.700 0.8 + ***Turning on AO-DIIS*** + 3 -387.4310862874283430 -6.44e-04 1.82e-03 2.45e-02 5.36e-03 0.700 1.0 + 4 -387.4315299842244258 -4.44e-04 4.38e-03 5.91e-02 4.03e-03 0.000 1.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -387.4325690927754522 -1.04e-03 1.46e-04 1.06e-03 8.72e-04 0.6 + *** Restarting incremental Fock matrix formation *** + 6 -387.4325738229840681 -4.73e-06 8.50e-05 5.43e-04 1.00e-04 0.2 + 7 -387.4325733267397709 4.96e-07 5.00e-05 3.57e-04 1.44e-04 0.5 + 8 -387.4325743933177364 -1.07e-06 2.25e-05 2.23e-04 5.20e-05 0.7 + 9 -387.4325742628709577 1.30e-07 1.66e-05 1.56e-04 1.11e-04 0.5 + 10 -387.4325744228227677 -1.60e-07 4.46e-06 3.43e-05 4.36e-06 0.7 + 11 -387.4325744237947902 -9.72e-10 2.82e-06 2.62e-05 8.54e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -387.43257442378945 Eh -10542.57632 eV + +Components: +Nuclear Repulsion : 504.65172490557268 Eh 13732.27157 eV +Electronic Energy : -892.08429932936212 Eh -24274.84789 eV +One Electron Energy: -1522.37624766484782 Eh -41425.96375 eV +Two Electron Energy: 630.29194833548570 Eh 17151.11586 eV + +Virial components: +Potential Energy : -770.40000371379506 Eh -20963.64987 eV +Kinetic Energy : 382.96742929000567 Eh 10421.07355 eV +Virial Ratio : 2.01165933390749 + +DFT components: +N(Alpha) : 35.999869650802 electrons +N(Beta) : 35.999869650802 electrons +N(Total) : 71.999739301603 electrons +E(X) : -55.701317311556 Eh +E(C) : -2.387330618559 Eh +E(XC) : -58.088647930115 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 9.7202e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6199e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.8159e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.7187e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.5408e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5523e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 7 sec +Finished LeanSCF after 7.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024871756 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -387.457446180102 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000534465 -0.000017209 0.000067742 + 2 C : -0.000424829 0.000297104 0.000135390 + 3 C : -0.000100113 0.000237097 -0.000158905 + 4 C : 0.000171089 0.000545976 -0.000057367 + 5 C : 0.000435129 0.000362744 0.000042750 + 6 C : 0.000566078 0.000025919 0.000034046 + 7 C : 0.000495909 -0.000277197 -0.000080545 + 8 C : 0.000089582 -0.000232941 -0.000173975 + 9 C : -0.000108865 -0.000510978 0.000114411 + 10 C : -0.000401112 -0.000361444 0.000056286 + 11 H : -0.000134736 0.000001865 0.000003985 + 12 H : -0.000114062 0.000101572 0.000020329 + 13 H : -0.000118565 0.000075761 0.000098374 + 14 H : -0.000047139 0.000100689 -0.000115231 + 15 H : 0.000020944 0.000156928 -0.000005902 + 16 H : 0.000079856 0.000089363 0.000023992 + 17 H : 0.000119030 -0.000010814 0.000021424 + 18 H : 0.000121835 -0.000099483 -0.000012902 + 19 H : 0.000033214 -0.000100820 -0.000120600 + 20 H : -0.000014506 -0.000152794 0.000015841 + 21 H : -0.000037678 -0.000136979 0.000090628 + 22 H : -0.000096596 -0.000094357 0.000000227 + +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 ... 0.0017088872 +RMS gradient ... 0.0002103495 +MAX gradient ... 0.0005660785 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.008581802 0.007432807 -0.001628050 + 2 C : 0.002439698 -0.003486041 0.006248121 + 3 C : 0.002221251 -0.013550719 0.004443798 + 4 C : 0.002675582 -0.004365700 -0.000507335 + 5 C : -0.003635792 -0.003069432 -0.001442330 + 6 C : -0.001406980 -0.009583832 -0.001729831 + 7 C : -0.008719364 0.009773727 -0.001367050 + 8 C : -0.004481841 0.012291762 0.005654059 + 9 C : 0.016084845 0.012697683 0.003555853 + 10 C : -0.009566601 -0.010868226 -0.004243907 + 11 H : -0.000136320 -0.002654846 -0.000104231 + 12 H : 0.001216378 -0.000125269 -0.003089557 + 13 H : -0.000749198 0.002220923 -0.000475899 + 14 H : -0.000533102 0.002570609 -0.001148004 + 15 H : 0.001898563 -0.000420364 0.000155268 + 16 H : -0.002212518 0.002059034 -0.000143502 + 17 H : -0.000837516 0.001591018 0.000080679 + 18 H : 0.002719765 0.001723106 0.000638204 + 19 H : 0.001402132 -0.003549871 -0.001692590 + 20 H : -0.004812136 -0.001152809 -0.002093402 + 21 H : -0.002615793 -0.001285469 -0.001296184 + 22 H : 0.000467147 0.001751911 0.000185889 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000040223 0.0000809892 -0.0002673365 + +Norm of the Cartesian gradient ... 0.0412388148 +RMS gradient ... 0.0050761472 +MAX gradient ... 0.0160848452 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.238 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.068 sec ( 5.5%) +RI-J Coulomb gradient .... 0.253 sec ( 20.5%) +XC gradient .... 0.859 sec ( 69.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22 +Number of internal coordinates .... 119 +Current Energy .... -387.457446180 Eh +Current gradient norm .... 0.041238815 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 .... 0.989986258 +Lowest eigenvalues of augmented Hessian: + -0.003520151 0.015155841 0.020122817 0.022521857 0.024309915 +Length of the computed step .... 0.142591644 +The final length of the internal step .... 0.142591644 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0130713545 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0229889488 RMS(Int)= 0.8142371509 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001795862 +Previously predicted energy change .... -0.013532380 +Actually observed energy change .... -0.015757747 +Ratio of predicted to observed change .... 1.164447602 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0157577470 0.0000050000 NO + RMS gradient 0.0027042273 0.0001000000 NO + MAX gradient 0.0133071430 0.0003000000 NO + RMS step 0.0130713545 0.0020000000 NO + MAX step 0.0455102235 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0241 Max(Angles) 1.97 + Max(Dihed) 1.97 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4973 -0.002932 0.0042 1.5014 + 2. B(C 2,C 1) 1.5555 -0.005081 0.0096 1.5651 + 3. B(C 3,C 2) 1.5047 -0.004196 0.0071 1.5118 + 4. B(C 4,C 3) 1.3461 -0.007832 0.0076 1.3537 + 5. B(C 5,C 4) 1.4626 -0.003512 0.0053 1.4679 + 6. B(C 6,C 5) 1.3441 -0.009329 0.0091 1.3532 + 7. B(C 7,C 2) 1.5398 -0.013307 0.0241 1.5639 + 8. B(C 7,C 6) 1.4980 -0.007037 0.0116 1.5096 + 9. B(C 8,C 7) 1.5450 -0.006004 0.0129 1.5579 + 10. B(C 9,C 8) 1.5176 0.002846 -0.0049 1.5127 + 11. B(C 9,C 0) 1.3506 0.000213 -0.0007 1.3499 + 12. B(H 10,C 0) 1.1030 -0.000287 0.0009 1.1039 + 13. B(H 11,C 1) 1.1094 0.000071 -0.0001 1.1093 + 14. B(H 12,C 1) 1.1129 -0.000530 0.0012 1.1141 + 15. B(H 13,C 2) 1.1166 0.001823 -0.0042 1.1124 + 16. B(H 14,C 3) 1.1020 -0.001039 0.0024 1.1044 + 17. B(H 15,C 4) 1.1019 0.000269 -0.0005 1.1013 + 18. B(H 16,C 5) 1.0992 -0.001016 0.0023 1.1015 + 19. B(H 17,C 6) 1.1033 -0.000512 0.0014 1.1047 + 20. B(H 18,C 7) 1.1185 0.002717 -0.0066 1.1120 + 21. B(H 19,C 8) 1.1100 0.000356 -0.0007 1.1093 + 22. B(H 20,C 8) 1.1102 -0.001972 0.0043 1.1144 + 23. B(H 21,C 9) 1.0985 -0.001687 0.0036 1.1021 + 24. A(C 9,C 0,H 10) 119.63 -0.004380 0.91 120.54 + 25. A(C 1,C 0,H 10) 120.91 0.001140 -0.30 120.61 + 26. A(C 1,C 0,C 9) 119.46 0.003242 -0.61 118.85 + 27. A(C 2,C 1,H 12) 110.10 0.002149 -1.10 109.00 + 28. A(C 2,C 1,H 11) 107.01 -0.001367 1.30 108.31 + 29. A(H 11,C 1,H 12) 106.36 -0.000400 -0.17 106.19 + 30. A(C 0,C 1,H 12) 111.99 0.002818 -1.28 110.70 + 31. A(C 0,C 1,H 11) 111.08 0.000364 0.31 111.39 + 32. A(C 0,C 1,C 2) 110.13 -0.003589 1.08 111.20 + 33. A(C 7,C 2,H 13) 108.30 0.002036 -0.46 107.84 + 34. A(C 3,C 2,H 13) 105.28 -0.001588 0.71 106.00 + 35. A(C 1,C 2,H 13) 103.89 -0.001020 0.35 104.24 + 36. A(C 1,C 2,C 3) 109.83 -0.000929 -0.04 109.79 + 37. A(C 1,C 2,C 7) 113.62 0.002223 -0.54 113.09 + 38. A(C 3,C 2,C 7) 114.96 -0.000945 0.10 115.06 + 39. A(C 4,C 3,H 14) 118.99 -0.002457 0.49 119.48 + 40. A(C 2,C 3,H 14) 116.69 0.000944 -0.24 116.44 + 41. A(C 2,C 3,C 4) 124.32 0.001515 -0.25 124.07 + 42. A(C 5,C 4,H 15) 120.68 0.003554 -0.79 119.89 + 43. A(C 3,C 4,H 15) 118.60 -0.002726 0.59 119.19 + 44. A(C 3,C 4,C 5) 120.72 -0.000829 0.20 120.92 + 45. A(C 6,C 5,H 16) 121.53 0.003256 -0.68 120.85 + 46. A(C 4,C 5,H 16) 118.80 0.000165 -0.03 118.77 + 47. A(C 4,C 5,C 6) 119.67 -0.003420 0.71 120.38 + 48. A(C 5,C 6,H 17) 117.89 -0.005405 1.04 118.93 + 49. A(C 7,C 6,H 17) 117.13 0.001349 -0.41 116.72 + 50. A(C 5,C 6,C 7) 124.98 0.004059 -0.64 124.35 + 51. A(C 6,C 7,C 8) 109.71 -0.000538 0.02 109.73 + 52. A(C 2,C 7,C 8) 112.81 0.001357 -0.10 112.71 + 53. A(C 2,C 7,C 6) 115.33 -0.000381 -0.12 115.22 + 54. A(C 8,C 7,H 18) 103.87 -0.001263 0.47 104.34 + 55. A(C 6,C 7,H 18) 105.15 -0.001449 0.69 105.83 + 56. A(C 2,C 7,H 18) 109.05 0.002033 -0.85 108.20 + 57. A(C 7,C 8,C 9) 110.97 -0.000716 0.47 111.45 + 58. A(H 19,C 8,H 20) 107.20 0.001443 -0.64 106.56 + 59. A(C 9,C 8,H 20) 109.12 -0.001943 0.05 109.17 + 60. A(C 7,C 8,H 20) 110.88 0.003310 -1.37 109.51 + 61. A(C 9,C 8,H 19) 108.38 -0.004256 1.97 110.36 + 62. A(C 7,C 8,H 19) 110.18 0.002035 -0.34 109.83 + 63. A(C 0,C 9,C 8) 116.39 -0.006387 1.37 117.75 + 64. A(C 8,C 9,H 21) 121.48 0.003899 -0.87 120.61 + 65. A(C 0,C 9,H 21) 122.14 0.002488 -0.49 121.64 + 66. D(C 2,C 1,C 0,H 10) -133.04 0.001058 -0.51 -133.55 + 67. D(H 11,C 1,C 0,H 10) -14.67 -0.002694 1.88 -12.78 + 68. D(H 12,C 1,C 0,C 9) -76.18 -0.000893 1.09 -75.09 + 69. D(C 2,C 1,C 0,C 9) 46.68 0.001256 -0.43 46.26 + 70. D(H 11,C 1,C 0,C 9) 165.06 -0.002496 1.97 167.02 + 71. D(C 3,C 2,C 1,H 11) 64.35 0.000648 -0.70 63.66 + 72. D(C 7,C 2,C 1,C 0) -44.46 -0.002054 0.59 -43.86 + 73. D(C 7,C 2,C 1,H 11) -165.30 0.000403 -1.05 -166.35 + 74. D(C 3,C 2,C 1,H 12) -50.84 0.000773 -0.68 -51.52 + 75. D(C 3,C 2,C 1,C 0) -174.80 -0.001810 0.94 -173.86 + 76. D(C 7,C 2,C 1,H 12) 79.51 0.000528 -1.03 78.47 + 77. D(C 4,C 3,C 2,H 13) -119.49 -0.001110 0.08 -119.40 + 78. D(C 4,C 3,C 2,C 7) -0.40 -0.000207 0.06 -0.34 + 79. D(H 14,C 3,C 2,C 1) -50.38 0.000903 -0.39 -50.77 + 80. D(C 4,C 3,C 2,C 1) 129.23 0.001247 -0.64 128.59 + 81. D(H 14,C 3,C 2,C 7) 179.99 -0.000551 0.31 180.31 + 82. D(H 15,C 4,C 3,H 14) -0.12 0.000338 -0.28 -0.40 + 83. D(C 5,C 4,C 3,H 14) 179.83 0.000382 -0.22 179.62 + 84. D(C 5,C 4,C 3,C 2) 0.23 0.000018 0.04 0.28 + 85. D(H 15,C 4,C 3,C 2) -179.72 -0.000027 -0.02 -179.74 + 86. D(H 16,C 5,C 4,H 15) 0.06 -0.000007 -0.02 0.04 + 87. D(H 16,C 5,C 4,C 3) -179.89 -0.000049 -0.08 -179.98 + 88. D(C 6,C 5,C 4,H 15) 180.00 0.000120 0.05 180.05 + 89. D(C 6,C 5,C 4,C 3) 0.05 0.000077 -0.01 0.04 + 90. D(H 17,C 6,C 5,H 16) 0.22 -0.000355 0.23 0.45 + 91. D(C 7,C 6,C 5,C 4) -0.14 0.000025 -0.13 -0.27 + 92. D(C 7,C 6,C 5,H 16) 179.80 0.000154 -0.05 179.75 + 93. D(H 17,C 6,C 5,C 4) -179.72 -0.000484 0.15 -179.57 + 94. D(C 6,C 7,C 2,H 13) 117.68 -0.000891 0.47 118.15 + 95. D(C 6,C 7,C 2,C 3) 0.29 0.000277 -0.17 0.11 + 96. D(C 6,C 7,C 2,C 1) -127.45 0.000410 0.29 -127.16 + 97. D(C 8,C 7,C 6,H 17) 50.85 -0.000816 0.16 51.01 + 98. D(C 8,C 7,C 6,C 5) -128.74 -0.001296 0.45 -128.29 + 99. D(C 2,C 7,C 6,H 17) 179.54 0.000268 -0.06 179.49 + 100. D(C 2,C 7,C 6,C 5) -0.04 -0.000212 0.23 0.18 + 101. D(C 8,C 7,C 2,H 13) -115.17 -0.000752 0.30 -114.87 + 102. D(C 8,C 7,C 2,C 3) 127.43 0.000415 -0.35 127.09 + 103. D(H 18,C 7,C 6,C 5) 120.11 0.001090 -0.42 119.69 + 104. D(C 8,C 7,C 2,C 1) -0.30 0.000548 0.12 -0.18 + 105. D(H 19,C 8,C 7,H 18) 47.98 -0.003484 1.92 49.91 + 106. D(H 19,C 8,C 7,C 6) -64.00 -0.000999 0.92 -63.09 + 107. D(H 19,C 8,C 7,C 2) 165.93 -0.001138 1.14 167.07 + 108. D(C 9,C 8,C 7,H 18) -72.06 0.000968 -0.59 -72.65 + 109. D(C 9,C 8,C 7,C 6) 175.95 0.003454 -1.60 174.36 + 110. D(C 9,C 8,C 7,C 2) 45.89 0.003314 -1.37 44.51 + 111. D(H 21,C 9,C 8,H 19) 10.44 -0.000460 -0.11 10.32 + 112. D(H 21,C 9,C 8,C 7) 131.54 -0.001144 0.93 132.47 + 113. D(C 0,C 9,C 8,H 20) 74.10 0.001322 -0.45 73.65 + 114. D(C 0,C 9,C 8,H 19) -169.48 -0.000369 -0.12 -169.60 + 115. D(C 0,C 9,C 8,C 7) -48.37 -0.001053 0.92 -47.45 + 116. D(H 21,C 9,C 0,H 10) 0.31 -0.000639 0.07 0.38 + 117. D(H 21,C 9,C 0,C 1) -179.42 -0.000850 -0.01 -179.43 + 118. D(C 8,C 9,C 0,H 10) -179.78 -0.000730 0.07 -179.70 + 119. D(C 8,C 9,C 0,C 1) 0.50 -0.000941 -0.01 0.49 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.467 %) +Internal coordinates : 0.000 s ( 0.435 %) +B/P matrices and projection : 0.004 s (58.221 %) +Hessian update/contruction : 0.001 s ( 8.914 %) +Making the step : 0.001 s (17.134 %) +Converting the step to Cartesian: 0.000 s ( 2.144 %) +Storing new data : 0.000 s ( 0.596 %) +Checking convergence : 0.000 s ( 0.838 %) +Final printing : 0.001 s (11.202 %) +Total time : 0.006 s + +Time for energy+gradient : 11.764 s +Time for complete geometry iter : 12.363 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.447694 -0.246908 0.170483 + C -1.497516 0.894562 0.391076 + C -0.231489 0.760502 -0.519361 + C 0.769467 1.836971 -0.165925 + C 2.073279 1.599225 0.109568 + C 2.614789 0.235376 0.075128 + C 1.814731 -0.810961 -0.235073 + C 0.344839 -0.692880 -0.558224 + C -0.468721 -1.686142 0.324084 + C -1.957814 -1.504142 0.130779 + H -3.528015 -0.061620 0.039624 + H -1.980875 1.868946 0.173182 + H -1.175243 0.938665 1.456671 + H -0.600675 1.007960 -1.539081 + H 0.385588 2.871756 -0.126776 + H 2.731824 2.445070 0.362179 + H 3.680949 0.082349 0.305697 + H 2.245669 -1.828049 -0.246844 + H 0.229223 -1.084892 -1.592345 + H -0.173394 -2.728451 0.085582 + H -0.216611 -1.522690 1.397253 + H -2.612312 -2.374650 -0.037675 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.625472 -0.466588 0.322166 + 1 C 6.0000 0 12.011 -2.829895 1.690477 0.739027 + 2 C 6.0000 0 12.011 -0.437451 1.437140 -0.981450 + 3 C 6.0000 0 12.011 1.454082 3.471372 -0.313553 + 4 C 6.0000 0 12.011 3.917930 3.022098 0.207053 + 5 C 6.0000 0 12.011 4.941235 0.444797 0.141971 + 6 C 6.0000 0 12.011 3.429345 -1.532494 -0.444223 + 7 C 6.0000 0 12.011 0.651652 -1.309353 -1.054890 + 8 C 6.0000 0 12.011 -0.885755 -3.186346 0.612430 + 9 C 6.0000 0 12.011 -3.699732 -2.842416 0.247136 + 10 H 1.0000 0 1.008 -6.666982 -0.116445 0.074878 + 11 H 1.0000 0 1.008 -3.743312 3.531797 0.327266 + 12 H 1.0000 0 1.008 -2.220888 1.773820 2.752708 + 13 H 1.0000 0 1.008 -1.135111 1.904768 -2.908441 + 14 H 1.0000 0 1.008 0.728655 5.426832 -0.239572 + 15 H 1.0000 0 1.008 5.162399 4.620512 0.684418 + 16 H 1.0000 0 1.008 6.955986 0.155616 0.577684 + 17 H 1.0000 0 1.008 4.243699 -3.454512 -0.466468 + 18 H 1.0000 0 1.008 0.433168 -2.050149 -3.009097 + 19 H 1.0000 0 1.008 -0.327667 -5.156025 0.161727 + 20 H 1.0000 0 1.008 -0.409335 -2.877466 2.640426 + 21 H 1.0000 0 1.008 -4.936554 -4.487438 -0.071196 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.501483685384 0.00000000 0.00000000 + C 2 1 0 1.565149147173 111.18051559 0.00000000 + C 3 2 1 1.511825374757 109.78999787 186.16105383 + C 4 3 2 1.353641989717 124.07197450 128.58369508 + C 5 4 3 1.467822555292 120.91443846 0.27468891 + C 6 5 4 1.353195239364 120.37928667 0.04109741 + C 7 6 5 1.509619767813 124.35130662 359.72909380 + C 8 7 6 1.557856585403 109.71736535 231.71169161 + C 1 2 3 1.349887637033 118.86273796 46.23654228 + H 1 2 3 1.103878882127 120.60601598 226.43560729 + H 2 1 3 1.109296722981 111.29477284 120.78441964 + H 2 1 3 1.114134877253 110.71132188 238.66720228 + H 3 2 1 1.112367463395 104.22485511 72.99268593 + H 4 3 2 1.104389121719 116.44301316 309.22862394 + H 5 4 3 1.101338075168 119.19143880 180.26343250 + H 6 5 4 1.101489159852 118.76793229 180.02426663 + H 7 6 5 1.104678808578 118.92894015 180.43478170 + H 8 7 6 1.111956701045 105.82744954 119.68536169 + H 9 8 7 1.109283076313 109.77227224 296.90217711 + H 9 8 7 1.114436812502 109.49561587 53.52544032 + H 10 1 2 1.102057026475 121.64458714 180.57337764 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.837392959927 0.00000000 0.00000000 + C 2 1 0 2.957703246898 111.18051559 0.00000000 + C 3 2 1 2.856935920603 109.78999787 186.16105383 + C 4 3 2 2.558012643942 124.07197450 128.58369508 + C 5 4 3 2.773782642695 120.91443846 0.27468891 + C 6 5 4 2.557168408124 120.37928667 0.04109741 + C 7 6 5 2.852767927520 124.35130662 359.72909380 + C 8 7 6 2.943922302337 109.71736535 231.71169161 + C 1 2 3 2.550917945559 118.86273796 46.23654228 + H 1 2 3 2.086028772239 120.60601598 226.43560729 + H 2 1 3 2.096267007691 111.29477284 120.78441964 + H 2 1 3 2.105409794258 110.71132188 238.66720228 + H 3 2 1 2.102069866101 104.22485511 72.99268593 + H 4 3 2 2.086992985330 116.44301316 309.22862394 + H 5 4 3 2.081227342928 119.19143880 180.26343250 + H 6 5 4 2.081512851603 118.76793229 180.02426663 + H 7 6 5 2.087540414159 118.92894015 180.43478170 + H 8 7 6 2.101293637754 105.82744954 119.68536169 + H 9 8 7 2.096241219226 109.77227224 296.90217711 + H 9 8 7 2.105980369190 109.49561587 53.52544032 + H 10 1 2 2.082585964001 121.64458714 180.57337764 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 200 +Number of shells ... 96 +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 ... 622 + # of shells in Aux-J ... 210 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 4380 +Total number of primitive shell pairs ... 16456 +Primitive shell pairs kept ... 11265 + la=0 lb=0: 1406 shell pairs + la=1 lb=0: 1623 shell pairs + la=1 lb=1: 494 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 304 shell pairs + la=2 lb=2: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.24 + MB left = 4086.76 + MB needed = 0.61 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.134058843836 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.182e-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 ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98085 +Total number of batches ... 1544 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4458 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 25.8 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: 12.1 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 -387.4340952873922674 0.00e+00 8.90e-04 1.04e-02 5.37e-03 0.700 0.3 + 2 -387.4343424861797871 -2.47e-04 7.71e-04 9.24e-03 4.05e-03 0.700 0.2 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -387.4345275476300117 -1.85e-04 1.86e-03 2.23e-02 2.94e-03 0.6 + *** Restarting incremental Fock matrix formation *** + 4 -387.4349556963765622 -4.28e-04 3.53e-04 2.75e-03 3.25e-04 0.2 + 5 -387.4349392118423907 1.65e-05 2.30e-04 1.50e-03 6.75e-04 0.2 + 6 -387.4349634103736548 -2.42e-05 1.09e-04 9.89e-04 2.29e-04 0.2 + 7 -387.4349599670148905 3.44e-06 7.83e-05 6.56e-04 4.65e-04 0.6 + 8 -387.4349641548189425 -4.19e-06 1.12e-05 1.43e-04 2.18e-05 0.6 + 9 -387.4349641138271068 4.10e-08 8.09e-06 1.07e-04 6.64e-05 0.7 + 10 -387.4349641536206832 -3.98e-08 4.21e-06 3.30e-05 6.38e-06 0.5 + 11 -387.4349641554578625 -1.84e-09 2.61e-06 1.99e-05 7.31e-06 0.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -387.43496415297619 Eh -10542.64135 eV + +Components: +Nuclear Repulsion : 502.13405884383593 Eh 13663.76239 eV +Electronic Energy : -889.56902299681212 Eh -24206.40375 eV +One Electron Energy: -1517.38270419042442 Eh -41290.08253 eV +Two Electron Energy: 627.81368119361230 Eh 17083.67878 eV + +Virial components: +Potential Energy : -770.23602519822339 Eh -20959.18779 eV +Kinetic Energy : 382.80106104524720 Eh 10416.54644 eV +Virial Ratio : 2.01210525147207 + +DFT components: +N(Alpha) : 35.999906390941 electrons +N(Beta) : 35.999906390941 electrons +N(Total) : 71.999812781883 electrons +E(X) : -55.663347023382 Eh +E(C) : -2.383826966003 Eh +E(XC) : -58.047173989384 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.8372e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9903e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6110e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9414e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.3148e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3830e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 5 sec +Finished LeanSCF after 6.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024724662 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -387.459688815415 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000533761 -0.000016220 0.000071917 + 2 C : -0.000423673 0.000295702 0.000133258 + 3 C : -0.000099586 0.000240744 -0.000164572 + 4 C : 0.000168034 0.000548066 -0.000057437 + 5 C : 0.000432774 0.000363224 0.000046887 + 6 C : 0.000564678 0.000026540 0.000038619 + 7 C : 0.000494865 -0.000282069 -0.000078879 + 8 C : 0.000090989 -0.000236220 -0.000177606 + 9 C : -0.000106882 -0.000510294 0.000113752 + 10 C : -0.000399806 -0.000357563 0.000061677 + 11 H : -0.000132715 0.000002361 0.000004758 + 12 H : -0.000113576 0.000100431 0.000020458 + 13 H : -0.000119622 0.000074225 0.000095193 + 14 H : -0.000046387 0.000100945 -0.000118259 + 15 H : 0.000020454 0.000155386 -0.000006266 + 16 H : 0.000079004 0.000088039 0.000024663 + 17 H : 0.000117843 -0.000010707 0.000022278 + 18 H : 0.000120581 -0.000098980 -0.000012733 + 19 H : 0.000033534 -0.000100583 -0.000123363 + 20 H : -0.000014078 -0.000151732 0.000015411 + 21 H : -0.000037404 -0.000138188 0.000088745 + 22 H : -0.000095266 -0.000093109 0.000001500 + +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 ... 0.0017080497 +RMS gradient ... 0.0002102464 +MAX gradient ... 0.0005646783 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.003020423 0.003498404 -0.000606820 + 2 C : -0.000271023 -0.001192327 0.003979570 + 3 C : 0.000420662 -0.005200027 -0.000883571 + 4 C : -0.001162794 0.000026477 -0.000833317 + 5 C : 0.002331931 0.000560471 0.000479183 + 6 C : 0.003176905 -0.003355313 0.000224618 + 7 C : -0.004727739 0.000652356 -0.001658428 + 8 C : -0.003145733 0.003990828 -0.000877926 + 9 C : 0.008003395 0.003548183 0.001506429 + 10 C : -0.004878432 -0.003768967 -0.001583113 + 11 H : -0.000996814 -0.001283646 -0.000065068 + 12 H : 0.000146954 -0.000130172 -0.001475317 + 13 H : -0.000491878 0.001174233 -0.000048482 + 14 H : -0.000153456 0.001414718 0.000716238 + 15 H : 0.000568650 0.000868973 0.000164060 + 16 H : -0.001390273 0.001166356 -0.000179491 + 17 H : 0.000409000 0.000734175 0.000186543 + 18 H : 0.001773863 0.000029461 0.000376979 + 19 H : 0.001145050 -0.001517625 0.001094852 + 20 H : -0.002093806 -0.000615729 -0.000797090 + 21 H : -0.001288885 -0.000730742 0.000521872 + 22 H : -0.000396000 0.000129912 -0.000241720 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001323849 -0.0000264784 -0.0002109284 + +Norm of the Cartesian gradient ... 0.0172750981 +RMS gradient ... 0.0021264176 +MAX gradient ... 0.0080033950 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.156 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.065 sec ( 5.6%) +RI-J Coulomb gradient .... 0.240 sec ( 20.7%) +XC gradient .... 0.805 sec ( 69.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22 +Number of internal coordinates .... 119 +Current Energy .... -387.459688815 Eh +Current gradient norm .... 0.017275098 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 .... 0.995503446 +Lowest eigenvalues of augmented Hessian: + -0.000743643 0.015144463 0.020075420 0.022396515 0.024288790 +Length of the computed step .... 0.095153196 +The final length of the internal step .... 0.095153196 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0087226792 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0151780913 RMS(Int)= 0.5759867770 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000375188 +Previously predicted energy change .... -0.001795862 +Actually observed energy change .... -0.002242635 +Ratio of predicted to observed change .... 1.248779472 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0022426353 0.0000050000 NO + RMS gradient 0.0009547868 0.0001000000 NO + MAX gradient 0.0032908527 0.0003000000 NO + RMS step 0.0087226792 0.0020000000 NO + MAX step 0.0282927174 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0099 Max(Angles) 1.23 + Max(Dihed) 1.62 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) 1.5015 -0.000387 0.0013 1.5028 + 2. B(C 2,C 1) 1.5651 0.000794 0.0005 1.5657 + 3. B(C 3,C 2) 1.5118 0.001133 0.0001 1.5119 + 4. B(C 4,C 3) 1.3536 0.001322 0.0006 1.3542 + 5. B(C 5,C 4) 1.4678 0.001632 -0.0011 1.4667 + 6. B(C 6,C 5) 1.3532 0.001195 0.0011 1.3543 + 7. B(C 7,C 2) 1.5640 -0.002341 0.0099 1.5739 + 8. B(C 7,C 6) 1.5096 0.000072 0.0027 1.5123 + 9. B(C 8,C 7) 1.5579 -0.000442 0.0044 1.5622 + 10. B(C 9,C 8) 1.5126 0.003291 -0.0065 1.5061 + 11. B(C 9,C 0) 1.3499 0.000852 -0.0011 1.3488 + 12. B(H 10,C 0) 1.1039 0.000767 -0.0009 1.1029 + 13. B(H 11,C 1) 1.1093 0.000110 -0.0002 1.1091 + 14. B(H 12,C 1) 1.1141 -0.000141 0.0006 1.1147 + 15. B(H 13,C 2) 1.1124 -0.000291 -0.0002 1.1122 + 16. B(H 14,C 3) 1.1044 0.000624 -0.0003 1.1041 + 17. B(H 15,C 4) 1.1013 0.000024 -0.0001 1.1013 + 18. B(H 16,C 5) 1.1015 0.000332 0.0002 1.1017 + 19. B(H 17,C 6) 1.1047 0.000659 -0.0006 1.1041 + 20. B(H 18,C 7) 1.1120 -0.000602 0.0000 1.1120 + 21. B(H 19,C 8) 1.1093 0.000194 -0.0005 1.1088 + 22. B(H 20,C 8) 1.1144 0.000102 0.0010 1.1154 + 23. B(H 21,C 9) 1.1021 0.000170 0.0007 1.1028 + 24. A(C 9,C 0,H 10) 120.53 -0.002129 0.63 121.17 + 25. A(C 1,C 0,H 10) 120.61 0.000848 -0.23 120.38 + 26. A(C 1,C 0,C 9) 118.86 0.001281 -0.40 118.46 + 27. A(C 2,C 1,H 12) 109.01 0.001049 -0.76 108.26 + 28. A(C 2,C 1,H 11) 108.27 -0.000465 0.80 109.07 + 29. A(H 11,C 1,H 12) 106.21 -0.000221 -0.06 106.15 + 30. A(C 0,C 1,H 12) 110.71 0.001135 -0.81 109.90 + 31. A(C 0,C 1,H 11) 111.29 -0.000168 0.34 111.63 + 32. A(C 0,C 1,C 2) 111.18 -0.001281 0.53 111.71 + 33. A(C 7,C 2,H 13) 107.83 0.001471 -0.43 107.41 + 34. A(C 3,C 2,H 13) 106.00 -0.001152 0.57 106.57 + 35. A(C 1,C 2,H 13) 104.22 -0.000874 0.41 104.63 + 36. A(C 1,C 2,C 3) 109.79 0.000063 -0.17 109.62 + 37. A(C 1,C 2,C 7) 113.09 0.000666 -0.35 112.74 + 38. A(C 3,C 2,C 7) 115.06 -0.000322 0.08 115.13 + 39. A(C 4,C 3,H 14) 119.48 -0.001296 0.34 119.82 + 40. A(C 2,C 3,H 14) 116.44 0.000461 -0.17 116.27 + 41. A(C 2,C 3,C 4) 124.07 0.000838 -0.17 123.90 + 42. A(C 5,C 4,H 15) 119.89 0.002136 -0.59 119.30 + 43. A(C 3,C 4,H 15) 119.19 -0.001664 0.49 119.68 + 44. A(C 3,C 4,C 5) 120.91 -0.000472 0.10 121.02 + 45. A(C 6,C 5,H 16) 120.85 0.001783 -0.46 120.39 + 46. A(C 4,C 5,H 16) 118.77 0.000125 0.00 118.77 + 47. A(C 4,C 5,C 6) 120.38 -0.001908 0.46 120.84 + 48. A(C 5,C 6,H 17) 118.93 -0.002628 0.71 119.63 + 49. A(C 7,C 6,H 17) 116.72 0.000896 -0.32 116.40 + 50. A(C 5,C 6,C 7) 124.35 0.001734 -0.39 123.96 + 51. A(C 6,C 7,C 8) 109.72 0.000005 -0.11 109.61 + 52. A(C 2,C 7,C 8) 112.70 0.000267 -0.05 112.66 + 53. A(C 2,C 7,C 6) 115.23 0.000130 -0.08 115.15 + 54. A(C 8,C 7,H 18) 104.34 -0.000862 0.43 104.76 + 55. A(C 6,C 7,H 18) 105.83 -0.000912 0.58 106.41 + 56. A(C 2,C 7,H 18) 108.20 0.001221 -0.69 107.52 + 57. A(C 7,C 8,C 9) 111.41 -0.000449 0.30 111.71 + 58. A(H 19,C 8,H 20) 106.54 0.000483 -0.35 106.19 + 59. A(C 9,C 8,H 20) 109.16 -0.001239 0.11 109.27 + 60. A(C 7,C 8,H 20) 109.50 0.002029 -1.02 108.48 + 61. A(C 9,C 8,H 19) 110.35 -0.001652 1.23 111.58 + 62. A(C 7,C 8,H 19) 109.77 0.000889 -0.25 109.52 + 63. A(C 0,C 9,C 8) 117.75 -0.002019 0.62 118.37 + 64. A(C 8,C 9,H 21) 120.61 0.001429 -0.45 120.16 + 65. A(C 0,C 9,H 21) 121.64 0.000589 -0.18 121.47 + 66. D(C 2,C 1,C 0,H 10) -133.56 0.000429 -0.12 -133.68 + 67. D(H 11,C 1,C 0,H 10) -12.78 -0.001154 1.42 -11.36 + 68. D(H 12,C 1,C 0,C 9) -75.10 -0.000684 1.24 -73.85 + 69. D(C 2,C 1,C 0,C 9) 46.24 0.000554 0.08 46.32 + 70. D(H 11,C 1,C 0,C 9) 167.02 -0.001029 1.62 168.64 + 71. D(C 3,C 2,C 1,H 11) 63.61 0.000361 -0.75 62.86 + 72. D(C 7,C 2,C 1,C 0) -43.85 -0.000813 0.11 -43.74 + 73. D(C 7,C 2,C 1,H 11) -166.40 0.000527 -1.10 -167.49 + 74. D(C 3,C 2,C 1,H 12) -51.52 0.000319 -0.74 -52.26 + 75. D(C 3,C 2,C 1,C 0) -173.84 -0.000979 0.45 -173.39 + 76. D(C 7,C 2,C 1,H 12) 78.47 0.000485 -1.08 77.39 + 77. D(C 4,C 3,C 2,H 13) -119.40 -0.000826 0.03 -119.37 + 78. D(C 4,C 3,C 2,C 7) -0.34 0.000026 -0.06 -0.40 + 79. D(H 14,C 3,C 2,C 1) -50.77 0.000472 -0.38 -51.15 + 80. D(C 4,C 3,C 2,C 1) 128.58 0.000736 -0.64 127.94 + 81. D(H 14,C 3,C 2,C 7) -179.69 -0.000239 0.19 -179.50 + 82. D(H 15,C 4,C 3,H 14) -0.40 0.000171 -0.17 -0.57 + 83. D(C 5,C 4,C 3,H 14) 179.61 0.000181 -0.15 179.46 + 84. D(C 5,C 4,C 3,C 2) 0.27 -0.000102 0.11 0.39 + 85. D(H 15,C 4,C 3,C 2) -179.74 -0.000112 0.10 -179.64 + 86. D(H 16,C 5,C 4,H 15) 0.04 0.000005 -0.02 0.01 + 87. D(H 16,C 5,C 4,C 3) -179.98 -0.000006 -0.04 -180.01 + 88. D(C 6,C 5,C 4,H 15) -179.95 0.000038 0.01 -179.94 + 89. D(C 6,C 5,C 4,C 3) 0.04 0.000028 -0.01 0.04 + 90. D(H 17,C 6,C 5,H 16) 0.45 -0.000160 0.12 0.58 + 91. D(C 7,C 6,C 5,C 4) -0.27 0.000120 -0.15 -0.42 + 92. D(C 7,C 6,C 5,H 16) 179.75 0.000154 -0.12 179.63 + 93. D(H 17,C 6,C 5,C 4) -179.57 -0.000194 0.09 -179.47 + 94. D(C 6,C 7,C 2,H 13) 118.15 -0.000516 0.40 118.55 + 95. D(C 6,C 7,C 2,C 3) 0.11 0.000105 -0.07 0.04 + 96. D(C 6,C 7,C 2,C 1) -127.16 -0.000306 0.43 -126.73 + 97. D(C 8,C 7,C 6,H 17) 51.02 -0.000376 0.18 51.20 + 98. D(C 8,C 7,C 6,C 5) -128.29 -0.000661 0.41 -127.88 + 99. D(C 2,C 7,C 6,H 17) 179.49 0.000105 -0.05 179.44 + 100. D(C 2,C 7,C 6,C 5) 0.18 -0.000179 0.18 0.37 + 101. D(C 8,C 7,C 2,H 13) -114.88 -0.000153 0.13 -114.75 + 102. D(C 8,C 7,C 2,C 3) 127.08 0.000467 -0.34 126.74 + 103. D(H 18,C 7,C 6,C 5) 119.69 0.000789 -0.31 119.37 + 104. D(C 8,C 7,C 2,C 1) -0.19 0.000056 0.16 -0.03 + 105. D(H 19,C 8,C 7,H 18) 49.90 -0.001767 1.51 51.41 + 106. D(H 19,C 8,C 7,C 6) -63.10 -0.000294 0.69 -62.41 + 107. D(H 19,C 8,C 7,C 2) 167.06 -0.000692 0.92 167.98 + 108. D(C 9,C 8,C 7,H 18) -72.64 0.000018 -0.07 -72.70 + 109. D(C 9,C 8,C 7,C 6) 174.37 0.001490 -0.89 173.48 + 110. D(C 9,C 8,C 7,C 2) 44.52 0.001092 -0.65 43.87 + 111. D(H 21,C 9,C 8,H 19) 10.30 -0.000309 0.02 10.32 + 112. D(H 21,C 9,C 8,C 7) 132.50 -0.000635 0.70 133.20 + 113. D(C 0,C 9,C 8,H 20) 73.63 0.000747 -0.41 73.22 + 114. D(C 0,C 9,C 8,H 19) -169.61 -0.000351 -0.09 -169.70 + 115. D(C 0,C 9,C 8,C 7) -47.41 -0.000678 0.59 -46.82 + 116. D(H 21,C 9,C 0,H 10) 0.37 -0.000227 -0.14 0.24 + 117. D(H 21,C 9,C 0,C 1) -179.43 -0.000358 -0.33 -179.76 + 118. D(C 8,C 9,C 0,H 10) -179.72 -0.000183 -0.03 -179.74 + 119. D(C 8,C 9,C 0,C 1) 0.48 -0.000314 -0.22 0.26 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.625 %) +Internal coordinates : 0.000 s ( 0.848 %) +B/P matrices and projection : 0.001 s (37.751 %) +Hessian update/contruction : 0.000 s (10.888 %) +Making the step : 0.001 s (29.987 %) +Converting the step to Cartesian: 0.000 s ( 3.124 %) +Storing new data : 0.000 s ( 0.848 %) +Checking convergence : 0.000 s ( 0.937 %) +Final printing : 0.000 s (14.904 %) +Total time : 0.002 s + +Time for energy+gradient : 10.023 s +Time for complete geometry iter : 10.560 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.451432 -0.246506 0.171807 + C -1.496860 0.895315 0.380667 + C -0.231603 0.766537 -0.532504 + C 0.766969 1.842702 -0.171000 + C 2.068233 1.600395 0.115153 + C 2.607928 0.236986 0.083023 + C 1.817008 -0.815360 -0.234924 + C 0.346627 -0.696850 -0.568154 + C -0.472940 -1.689483 0.316980 + C -1.956279 -1.500661 0.137845 + H -3.530887 -0.055664 0.049932 + H -1.982999 1.873623 0.189310 + H -1.159911 0.918697 1.442999 + H -0.598151 1.004392 -1.555234 + H 0.379356 2.875801 -0.132067 + H 2.734309 2.437696 0.376012 + H 3.672170 0.082199 0.322032 + H 2.241900 -1.834340 -0.244500 + H 0.227970 -1.078368 -1.605872 + H -0.163863 -2.729722 0.089266 + H -0.206125 -1.513133 1.385550 + H -2.611420 -2.374258 -0.016322 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.632536 -0.465829 0.324669 + 1 C 6.0000 0 12.011 -2.828655 1.691899 0.719356 + 2 C 6.0000 0 12.011 -0.437667 1.448546 -1.006287 + 3 C 6.0000 0 12.011 1.449362 3.482203 -0.323143 + 4 C 6.0000 0 12.011 3.908393 3.024308 0.217608 + 5 C 6.0000 0 12.011 4.928269 0.447839 0.156891 + 6 C 6.0000 0 12.011 3.433647 -1.540807 -0.443943 + 7 C 6.0000 0 12.011 0.655031 -1.316856 -1.073656 + 8 C 6.0000 0 12.011 -0.893728 -3.192659 0.599005 + 9 C 6.0000 0 12.011 -3.696832 -2.835837 0.260490 + 10 H 1.0000 0 1.008 -6.672409 -0.105189 0.094359 + 11 H 1.0000 0 1.008 -3.747325 3.540633 0.357744 + 12 H 1.0000 0 1.008 -2.191915 1.736085 2.726872 + 13 H 1.0000 0 1.008 -1.130342 1.898026 -2.938966 + 14 H 1.0000 0 1.008 0.716879 5.434476 -0.249570 + 15 H 1.0000 0 1.008 5.167095 4.606578 0.710559 + 16 H 1.0000 0 1.008 6.939397 0.155333 0.608552 + 17 H 1.0000 0 1.008 4.236576 -3.466400 -0.462038 + 18 H 1.0000 0 1.008 0.430801 -2.037821 -3.034658 + 19 H 1.0000 0 1.008 -0.309657 -5.158427 0.168689 + 20 H 1.0000 0 1.008 -0.389519 -2.859407 2.618310 + 21 H 1.0000 0 1.008 -4.934868 -4.486698 -0.030844 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502859298681 0.00000000 0.00000000 + C 2 1 0 1.565675242369 111.70008818 0.00000000 + C 3 2 1 1.511940513598 109.61710217 186.61292179 + C 4 3 2 1.354209084953 123.90387777 127.94456286 + C 5 4 3 1.466692795320 121.01623523 0.38792025 + C 6 5 4 1.354281085397 120.83558715 0.03654165 + C 7 6 5 1.512317853001 123.96306470 359.57839707 + C 8 7 6 1.562201363264 109.59915427 232.12350229 + C 1 2 3 1.348789341734 118.47534657 46.31356936 + H 1 2 3 1.102948850050 120.36690480 226.30816497 + H 2 1 3 1.109069508530 111.57965078 122.33554343 + H 2 1 3 1.114732871334 109.89944235 239.82515344 + H 3 2 1 1.112163334655 104.62022768 72.65826591 + H 4 3 2 1.104107096882 116.26787852 308.84628587 + H 5 4 3 1.101262184170 119.68253840 180.36413893 + H 6 5 4 1.101678985660 118.77152432 179.98837691 + H 7 6 5 1.104058510058 119.63366619 180.53074625 + H 8 7 6 1.111976947099 106.40899889 119.36949708 + H 9 8 7 1.108819300579 109.48205285 297.57721969 + H 9 8 7 1.115406508702 108.47239196 53.01407405 + H 10 1 2 1.102791519353 121.46771972 180.23445199 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839992492324 0.00000000 0.00000000 + C 2 1 0 2.958697422739 111.70008818 0.00000000 + C 3 2 1 2.857153501481 109.61710217 186.61292179 + C 4 3 2 2.559084298629 123.90387777 127.94456286 + C 5 4 3 2.771647705750 121.01623523 0.38792025 + C 6 5 4 2.559220359750 120.83558715 0.03654165 + C 7 6 5 2.857866569612 123.96306470 359.57839707 + C 8 7 6 2.952132742607 109.59915427 232.12350229 + C 1 2 3 2.548842468230 118.47534657 46.31356936 + H 1 2 3 2.084271266317 120.36690480 226.30816497 + H 2 1 3 2.095837634605 111.57965078 122.33554343 + H 2 1 3 2.106539839302 109.89944235 239.82515344 + H 3 2 1 2.101684118687 104.62022768 72.65826591 + H 4 3 2 2.086460035627 116.26787852 308.84628587 + H 5 4 3 2.081083929726 119.68253840 180.36413893 + H 6 5 4 2.081871570393 118.77152432 179.98837691 + H 7 6 5 2.086368219835 119.63366619 180.53074625 + H 8 7 6 2.101331897251 106.40899889 119.36949708 + H 9 8 7 2.095364810101 109.48205285 297.57721969 + H 9 8 7 2.107812829441 108.47239196 53.01407405 + H 10 1 2 2.083973954388 121.46771972 180.23445199 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 200 +Number of shells ... 96 +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 ... 622 + # of shells in Aux-J ... 210 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 4381 +Total number of primitive shell pairs ... 16456 +Primitive shell pairs kept ... 11265 + la=0 lb=0: 1407 shell pairs + la=1 lb=0: 1623 shell pairs + la=1 lb=1: 494 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 304 shell pairs + la=2 lb=2: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.24 + MB left = 4086.76 + MB needed = 0.61 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 501.852540915599 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.224e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98086 +Total number of batches ... 1543 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4458 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 25.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 12.1 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 -387.4350930700202298 0.00e+00 3.92e-04 2.51e-03 4.20e-03 0.700 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -387.4351909674541048 -9.79e-05 1.13e-03 7.70e-03 3.24e-03 0.9 + *** Restarting incremental Fock matrix formation *** + 3 -387.4354378262819409 -2.47e-04 2.24e-04 1.80e-03 2.52e-04 0.4 + 4 -387.4354352672262394 2.56e-06 1.35e-04 1.21e-03 5.94e-04 0.4 + 5 -387.4354428560595807 -7.59e-06 8.64e-05 9.14e-04 2.61e-04 0.6 + 6 -387.4354414708932381 1.39e-06 5.59e-05 5.41e-04 3.34e-04 0.4 + 7 -387.4354436280674463 -2.16e-06 1.89e-05 1.13e-04 1.73e-05 0.4 + 8 -387.4354435998396866 2.82e-08 9.63e-06 1.11e-04 5.34e-05 0.3 + 9 -387.4354436423484458 -4.25e-08 1.17e-05 6.07e-05 2.42e-05 0.1 + 10 -387.4354436354360587 6.91e-09 6.73e-06 2.84e-05 1.96e-05 0.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -387.43544364838147 Eh -10542.65440 eV + +Components: +Nuclear Repulsion : 501.85254091559898 Eh 13656.10190 eV +Electronic Energy : -889.28798456398044 Eh -24198.75630 eV +One Electron Energy: -1516.82248421179224 Eh -41274.83817 eV +Two Electron Energy: 627.53449964781180 Eh 17076.08187 eV + +Virial components: +Potential Energy : -770.21712265661506 Eh -20958.67343 eV +Kinetic Energy : 382.78167900823360 Eh 10416.01903 eV +Virial Ratio : 2.01215775178218 + +DFT components: +N(Alpha) : 35.999940074505 electrons +N(Beta) : 35.999940074505 electrons +N(Total) : 71.999880149010 electrons +E(X) : -55.658884237284 Eh +E(C) : -2.383361707606 Eh +E(XC) : -58.042245944890 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.9124e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8422e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.7343e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2384e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9566e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8723e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 5 sec +Finished LeanSCF after 5.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 12.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024717092 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -387.460160739929 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.3 sec) +XC gradient ... done ( 1.1 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000534729 -0.000016563 0.000074204 + 2 C : -0.000423684 0.000294583 0.000132724 + 3 C : -0.000098671 0.000241903 -0.000168239 + 4 C : 0.000166735 0.000549637 -0.000057817 + 5 C : 0.000433437 0.000364375 0.000049044 + 6 C : 0.000566099 0.000027669 0.000041205 + 7 C : 0.000495617 -0.000284631 -0.000077815 + 8 C : 0.000091165 -0.000236926 -0.000180025 + 9 C : -0.000106556 -0.000509819 0.000113656 + 10 C : -0.000400700 -0.000356250 0.000065232 + 11 H : -0.000132260 0.000002727 0.000005202 + 12 H : -0.000113641 0.000100593 0.000020795 + 13 H : -0.000120915 0.000072810 0.000092997 + 14 H : -0.000046120 0.000100893 -0.000120129 + 15 H : 0.000019943 0.000155082 -0.000006620 + 16 H : 0.000079152 0.000087580 0.000025237 + 17 H : 0.000117854 -0.000010541 0.000022989 + 18 H : 0.000120245 -0.000099215 -0.000012649 + 19 H : 0.000033509 -0.000100268 -0.000125019 + 20 H : -0.000013764 -0.000151929 0.000015148 + 21 H : -0.000037997 -0.000138935 0.000087389 + 22 H : -0.000094719 -0.000092774 0.000002491 + +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 ... 0.0017109947 +RMS gradient ... 0.0002106089 +MAX gradient ... 0.0005660991 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000456213 0.000842472 -0.000205239 + 2 C : -0.000733453 -0.000072746 0.001872778 + 3 C : 0.000273203 -0.001129390 -0.001450278 + 4 C : -0.001392651 0.000910754 -0.000394730 + 5 C : 0.002485064 0.000631745 0.000641735 + 6 C : 0.002422812 -0.000474681 0.000530983 + 7 C : -0.001518621 -0.001541427 -0.000867947 + 8 C : -0.001632925 0.000797717 -0.001339309 + 9 C : 0.002285017 -0.000282342 0.000430968 + 10 C : -0.001187109 0.000052793 -0.000177930 + 11 H : -0.000521593 -0.000494303 0.000034218 + 12 H : -0.000199717 -0.000135074 -0.000598264 + 13 H : -0.000218375 0.000391600 0.000001722 + 14 H : -0.000204647 0.000602503 0.000523912 + 15 H : 0.000135676 0.000548570 0.000122647 + 16 H : -0.000676446 0.000549783 -0.000149404 + 17 H : 0.000335969 0.000258804 0.000070005 + 18 H : 0.000736558 -0.000128750 0.000190762 + 19 H : 0.000547749 -0.000651405 0.000616308 + 20 H : -0.000504501 -0.000135502 -0.000176895 + 21 H : -0.000588757 -0.000318999 0.000492411 + 22 H : -0.000299464 -0.000222121 -0.000168453 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001923415 -0.0000846621 -0.0002032967 + +Norm of the Cartesian gradient ... 0.0069420804 +RMS gradient ... 0.0008545110 +MAX gradient ... 0.0024850637 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.439 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.045 sec ( 3.1%) +RI-J Coulomb gradient .... 0.274 sec ( 19.0%) +XC gradient .... 1.067 sec ( 74.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22 +Number of internal coordinates .... 119 +Current Energy .... -387.460160740 Eh +Current gradient norm .... 0.006942080 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 .... 0.998594484 +Lowest eigenvalues of augmented Hessian: + -0.000158819 0.015064270 0.019622727 0.021951182 0.024155350 +Length of the computed step .... 0.053075132 +The final length of the internal step .... 0.053075132 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0048653893 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0091350838 RMS(Int)= 0.5755836676 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000079633 +Previously predicted energy change .... -0.000375188 +Actually observed energy change .... -0.000471925 +Ratio of predicted to observed change .... 1.257834414 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004719245 0.0000050000 NO + RMS gradient 0.0005587162 0.0001000000 NO + MAX gradient 0.0025396020 0.0003000000 NO + RMS step 0.0048653893 0.0020000000 NO + MAX step 0.0166679070 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0033 Max(Angles) 0.52 + Max(Dihed) 0.96 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) 1.5029 0.000178 0.0002 1.5030 + 2. B(C 2,C 1) 1.5657 0.001600 -0.0023 1.5634 + 3. B(C 3,C 2) 1.5119 0.001480 -0.0016 1.5103 + 4. B(C 4,C 3) 1.3542 0.002325 -0.0014 1.3528 + 5. B(C 5,C 4) 1.4667 0.001604 -0.0020 1.4647 + 6. B(C 6,C 5) 1.3543 0.002540 -0.0014 1.3529 + 7. B(C 7,C 2) 1.5739 0.000853 0.0019 1.5757 + 8. B(C 7,C 6) 1.5123 0.001506 -0.0010 1.5113 + 9. B(C 8,C 7) 1.5622 0.000852 0.0002 1.5624 + 10. B(C 9,C 8) 1.5060 0.001326 -0.0033 1.5027 + 11. B(C 9,C 0) 1.3488 0.000232 -0.0004 1.3484 + 12. B(H 10,C 0) 1.1029 0.000420 -0.0007 1.1023 + 13. B(H 11,C 1) 1.1091 0.000070 -0.0002 1.1089 + 14. B(H 12,C 1) 1.1147 -0.000054 0.0003 1.1150 + 15. B(H 13,C 2) 1.1122 -0.000286 0.0003 1.1125 + 16. B(H 14,C 3) 1.1041 0.000471 -0.0006 1.1036 + 17. B(H 15,C 4) 1.1013 -0.000026 0.0001 1.1013 + 18. B(H 16,C 5) 1.1017 0.000303 -0.0002 1.1015 + 19. B(H 17,C 6) 1.1041 0.000399 -0.0006 1.1035 + 20. B(H 18,C 7) 1.1120 -0.000409 0.0005 1.1124 + 21. B(H 19,C 8) 1.1088 0.000025 -0.0001 1.1087 + 22. B(H 20,C 8) 1.1154 0.000278 0.0000 1.1154 + 23. B(H 21,C 9) 1.1028 0.000378 -0.0002 1.1026 + 24. A(C 9,C 0,H 10) 121.16 -0.000733 0.32 121.47 + 25. A(C 1,C 0,H 10) 120.37 0.000454 -0.12 120.25 + 26. A(C 1,C 0,C 9) 118.48 0.000278 -0.20 118.28 + 27. A(C 2,C 1,H 12) 108.26 0.000396 -0.36 107.90 + 28. A(C 2,C 1,H 11) 109.03 -0.000023 0.33 109.37 + 29. A(H 11,C 1,H 12) 106.17 -0.000029 -0.04 106.13 + 30. A(C 0,C 1,H 12) 109.90 0.000285 -0.35 109.55 + 31. A(C 0,C 1,H 11) 111.58 -0.000202 0.24 111.82 + 32. A(C 0,C 1,C 2) 111.70 -0.000390 0.17 111.87 + 33. A(C 7,C 2,H 13) 107.40 0.000723 -0.26 107.14 + 34. A(C 3,C 2,H 13) 106.58 -0.000492 0.27 106.85 + 35. A(C 1,C 2,H 13) 104.62 -0.000510 0.28 104.91 + 36. A(C 1,C 2,C 3) 109.62 0.000208 -0.10 109.51 + 37. A(C 1,C 2,C 7) 112.74 0.000056 -0.17 112.57 + 38. A(C 3,C 2,C 7) 115.12 -0.000054 0.04 115.16 + 39. A(C 4,C 3,H 14) 119.82 -0.000510 0.17 119.99 + 40. A(C 2,C 3,H 14) 116.27 0.000188 -0.09 116.18 + 41. A(C 2,C 3,C 4) 123.90 0.000325 -0.09 123.82 + 42. A(C 5,C 4,H 15) 119.30 0.000990 -0.32 118.98 + 43. A(C 3,C 4,H 15) 119.68 -0.000851 0.29 119.98 + 44. A(C 3,C 4,C 5) 121.02 -0.000139 0.03 121.05 + 45. A(C 6,C 5,H 16) 120.39 0.000658 -0.21 120.18 + 46. A(C 4,C 5,H 16) 118.77 0.000025 0.02 118.79 + 47. A(C 4,C 5,C 6) 120.84 -0.000683 0.19 121.03 + 48. A(C 5,C 6,H 17) 119.63 -0.000902 0.33 119.97 + 49. A(C 7,C 6,H 17) 116.40 0.000474 -0.18 116.22 + 50. A(C 5,C 6,C 7) 123.96 0.000430 -0.16 123.80 + 51. A(C 6,C 7,C 8) 109.60 0.000104 -0.07 109.53 + 52. A(C 2,C 7,C 8) 112.66 -0.000033 -0.05 112.61 + 53. A(C 2,C 7,C 6) 115.16 0.000123 -0.02 115.14 + 54. A(C 8,C 7,H 18) 104.76 -0.000383 0.23 104.99 + 55. A(C 6,C 7,H 18) 106.41 -0.000384 0.32 106.73 + 56. A(C 2,C 7,H 18) 107.51 0.000510 -0.37 107.14 + 57. A(C 7,C 8,C 9) 111.70 -0.000381 0.15 111.85 + 58. A(H 19,C 8,H 20) 106.16 0.000097 -0.13 106.03 + 59. A(C 9,C 8,H 20) 109.25 -0.000696 0.13 109.38 + 60. A(C 7,C 8,H 20) 108.47 0.000999 -0.52 107.95 + 61. A(C 9,C 8,H 19) 111.58 -0.000189 0.47 112.05 + 62. A(C 7,C 8,H 19) 109.48 0.000227 -0.11 109.37 + 63. A(C 0,C 9,C 8) 118.37 0.000086 0.08 118.45 + 64. A(C 8,C 9,H 21) 120.16 0.000072 -0.09 120.07 + 65. A(C 0,C 9,H 21) 121.47 -0.000158 0.01 121.48 + 66. D(C 2,C 1,C 0,H 10) -133.69 0.000098 0.15 -133.54 + 67. D(H 11,C 1,C 0,H 10) -11.36 -0.000359 0.85 -10.51 + 68. D(H 12,C 1,C 0,C 9) -73.86 -0.000275 0.84 -73.02 + 69. D(C 2,C 1,C 0,C 9) 46.31 0.000160 0.26 46.57 + 70. D(H 11,C 1,C 0,C 9) 168.65 -0.000297 0.96 169.60 + 71. D(C 3,C 2,C 1,H 11) 62.83 0.000263 -0.64 62.20 + 72. D(C 7,C 2,C 1,C 0) -43.73 -0.000130 -0.18 -43.92 + 73. D(C 7,C 2,C 1,H 11) -167.52 0.000410 -0.81 -168.33 + 74. D(C 3,C 2,C 1,H 12) -52.25 0.000098 -0.58 -52.83 + 75. D(C 3,C 2,C 1,C 0) -173.39 -0.000276 -0.00 -173.39 + 76. D(C 7,C 2,C 1,H 12) 77.40 0.000244 -0.76 76.64 + 77. D(C 4,C 3,C 2,H 13) -119.37 -0.000425 -0.03 -119.40 + 78. D(C 4,C 3,C 2,C 7) -0.40 0.000106 -0.15 -0.56 + 79. D(H 14,C 3,C 2,C 1) -51.15 0.000175 -0.28 -51.43 + 80. D(C 4,C 3,C 2,C 1) 127.94 0.000321 -0.45 127.49 + 81. D(H 14,C 3,C 2,C 7) -179.50 -0.000040 0.02 -179.48 + 82. D(H 15,C 4,C 3,H 14) -0.57 0.000042 -0.03 -0.60 + 83. D(C 5,C 4,C 3,H 14) 179.46 0.000045 -0.04 179.42 + 84. D(C 5,C 4,C 3,C 2) 0.39 -0.000112 0.14 0.53 + 85. D(H 15,C 4,C 3,C 2) -179.64 -0.000116 0.15 -179.48 + 86. D(H 16,C 5,C 4,H 15) 0.01 0.000003 -0.01 0.00 + 87. D(H 16,C 5,C 4,C 3) 179.99 -0.000001 0.00 179.99 + 88. D(C 6,C 5,C 4,H 15) -179.94 0.000008 -0.01 -179.95 + 89. D(C 6,C 5,C 4,C 3) 0.04 0.000004 0.01 0.04 + 90. D(H 17,C 6,C 5,H 16) 0.58 -0.000026 0.01 0.59 + 91. D(C 7,C 6,C 5,C 4) -0.42 0.000101 -0.13 -0.55 + 92. D(C 7,C 6,C 5,H 16) 179.63 0.000107 -0.13 179.50 + 93. D(H 17,C 6,C 5,C 4) -179.47 -0.000032 0.01 -179.46 + 94. D(C 6,C 7,C 2,H 13) 118.54 -0.000152 0.21 118.75 + 95. D(C 6,C 7,C 2,C 3) 0.04 -0.000007 0.03 0.07 + 96. D(C 6,C 7,C 2,C 1) -126.74 -0.000302 0.30 -126.44 + 97. D(C 8,C 7,C 6,H 17) 51.20 -0.000121 0.11 51.31 + 98. D(C 8,C 7,C 6,C 5) -127.88 -0.000238 0.25 -127.63 + 99. D(C 2,C 7,C 6,H 17) 179.44 0.000026 -0.03 179.41 + 100. D(C 2,C 7,C 6,C 5) 0.36 -0.000091 0.10 0.47 + 101. D(C 8,C 7,C 2,H 13) -114.76 0.000071 0.05 -114.71 + 102. D(C 8,C 7,C 2,C 3) 126.73 0.000217 -0.12 126.61 + 103. D(H 18,C 7,C 6,C 5) 119.37 0.000353 -0.15 119.22 + 104. D(C 8,C 7,C 2,C 1) -0.04 -0.000079 0.14 0.11 + 105. D(H 19,C 8,C 7,H 18) 51.40 -0.000614 0.83 52.23 + 106. D(H 19,C 8,C 7,C 6) -62.42 -0.000025 0.37 -62.05 + 107. D(H 19,C 8,C 7,C 2) 167.97 -0.000251 0.49 168.46 + 108. D(C 9,C 8,C 7,H 18) -72.69 -0.000270 0.20 -72.49 + 109. D(C 9,C 8,C 7,C 6) 173.48 0.000319 -0.25 173.23 + 110. D(C 9,C 8,C 7,C 2) 43.87 0.000093 -0.13 43.74 + 111. D(H 21,C 9,C 8,H 19) 10.30 -0.000107 -0.04 10.26 + 112. D(H 21,C 9,C 8,C 7) 133.21 -0.000227 0.25 133.46 + 113. D(C 0,C 9,C 8,H 20) 73.21 0.000263 -0.30 72.91 + 114. D(C 0,C 9,C 8,H 19) -169.71 -0.000164 -0.12 -169.83 + 115. D(C 0,C 9,C 8,C 7) -46.80 -0.000284 0.17 -46.63 + 116. D(H 21,C 9,C 0,H 10) 0.24 -0.000033 -0.15 0.09 + 117. D(H 21,C 9,C 0,C 1) -179.77 -0.000096 -0.26 -180.02 + 118. D(C 8,C 9,C 0,H 10) -179.74 0.000023 -0.07 -179.81 + 119. D(C 8,C 9,C 0,C 1) 0.25 -0.000039 -0.18 0.07 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.617 %) +Internal coordinates : 0.000 s ( 0.731 %) +B/P matrices and projection : 0.001 s (32.084 %) +Hessian update/contruction : 0.001 s (15.379 %) +Making the step : 0.001 s (34.232 %) +Converting the step to Cartesian: 0.000 s ( 3.451 %) +Storing new data : 0.000 s ( 1.691 %) +Checking convergence : 0.000 s ( 1.394 %) +Final printing : 0.000 s (10.352 %) +Total time : 0.004 s + +Time for energy+gradient : 9.720 s +Time for complete geometry iter : 10.352 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.450736 -0.246052 0.170769 + C -1.493166 0.893978 0.377158 + C -0.231806 0.767930 -0.537905 + C 0.764463 1.843407 -0.174668 + C 2.062744 1.599615 0.117110 + C 2.600958 0.237692 0.086878 + C 1.815260 -0.815703 -0.234600 + C 0.346844 -0.697333 -0.571946 + C -0.474091 -1.688100 0.314361 + C -1.954648 -1.499516 0.139620 + H -3.528943 -0.050751 0.051001 + H -1.977728 1.875865 0.201770 + H -1.147831 0.903821 1.437323 + H -0.597481 0.999898 -1.562648 + H 0.374977 2.875261 -0.137128 + H 2.732849 2.432354 0.382428 + H 3.663700 0.081781 0.330805 + H 2.236868 -1.835453 -0.243262 + H 0.225781 -1.073514 -1.611826 + H -0.157948 -2.727488 0.093075 + H -0.200721 -1.503424 1.379886 + H -2.609344 -2.374270 -0.008202 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.631220 -0.464971 0.322707 + 1 C 6.0000 0 12.011 -2.821676 1.689374 0.712725 + 2 C 6.0000 0 12.011 -0.438050 1.451177 -1.016492 + 3 C 6.0000 0 12.011 1.444626 3.483535 -0.330075 + 4 C 6.0000 0 12.011 3.898021 3.022834 0.221306 + 5 C 6.0000 0 12.011 4.915099 0.449173 0.164176 + 6 C 6.0000 0 12.011 3.430343 -1.541456 -0.443330 + 7 C 6.0000 0 12.011 0.655440 -1.317769 -1.080822 + 8 C 6.0000 0 12.011 -0.895903 -3.190047 0.594056 + 9 C 6.0000 0 12.011 -3.693749 -2.833675 0.263843 + 10 H 1.0000 0 1.008 -6.668737 -0.095905 0.096379 + 11 H 1.0000 0 1.008 -3.737364 3.544871 0.381289 + 12 H 1.0000 0 1.008 -2.169087 1.707974 2.716147 + 13 H 1.0000 0 1.008 -1.129075 1.889534 -2.952976 + 14 H 1.0000 0 1.008 0.708604 5.433456 -0.259134 + 15 H 1.0000 0 1.008 5.164336 4.596483 0.722685 + 16 H 1.0000 0 1.008 6.923390 0.154543 0.625131 + 17 H 1.0000 0 1.008 4.227067 -3.468503 -0.459698 + 18 H 1.0000 0 1.008 0.426664 -2.028647 -3.045910 + 19 H 1.0000 0 1.008 -0.298479 -5.154205 0.175887 + 20 H 1.0000 0 1.008 -0.379307 -2.841059 2.607606 + 21 H 1.0000 0 1.008 -4.930946 -4.486721 -0.015499 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503064973902 0.00000000 0.00000000 + C 2 1 0 1.563412173346 111.86834553 0.00000000 + C 3 2 1 1.510345786401 109.51269749 186.60694892 + C 4 3 2 1.352812640811 123.82014997 127.49568751 + C 5 4 3 1.464725652322 121.04760070 0.53116982 + C 6 5 4 1.352890498591 121.02973609 0.04251702 + C 7 6 5 1.511310176963 123.80230620 359.44601323 + C 8 7 6 1.562400190196 109.52563684 232.37140107 + C 1 2 3 1.348423741826 118.28427323 46.57392186 + H 1 2 3 1.102278594124 120.24508054 226.46155905 + H 2 1 3 1.108901375737 111.80751469 123.03653056 + H 2 1 3 1.115035075352 109.54568744 240.40250564 + H 3 2 1 1.112486368025 104.89974474 72.24340357 + H 4 3 2 1.103554244793 116.17927734 308.57249378 + H 5 4 3 1.101312524036 119.97548288 180.51801325 + H 6 5 4 1.101466909636 118.78831807 179.99138477 + H 7 6 5 1.103502354239 119.96757435 180.54074984 + H 8 7 6 1.112437916424 106.73272642 119.21865358 + H 9 8 7 1.108711018871 109.35598716 297.94442515 + H 9 8 7 1.115427884069 107.94655608 52.85878497 + H 10 1 2 1.102575888550 121.47611530 179.97446026 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.840381162164 0.00000000 0.00000000 + C 2 1 0 2.954420842063 111.86834553 0.00000000 + C 3 2 1 2.854139903820 109.51269749 186.60694892 + C 4 3 2 2.556445401640 123.82014997 127.49568751 + C 5 4 3 2.767930344217 121.04760070 0.53116982 + C 6 5 4 2.556592531522 121.02973609 0.04251702 + C 7 6 5 2.855962337869 123.80230620 359.44601323 + C 8 7 6 2.952508471056 109.52563684 232.37140107 + C 1 2 3 2.548151584529 118.28427323 46.57392186 + H 1 2 3 2.083004666177 120.24508054 226.46155905 + H 2 1 3 2.095519909672 111.80751469 123.03653056 + H 2 1 3 2.107110922131 109.54568744 240.40250564 + H 3 2 1 2.102294563289 104.89974474 72.24340357 + H 4 3 2 2.085415296586 116.17927734 308.57249378 + H 5 4 3 2.081179058286 119.97548288 180.51801325 + H 6 5 4 2.081470804788 118.78831807 179.99138477 + H 7 6 5 2.085317237649 119.96757435 180.54074984 + H 8 7 6 2.102203003031 106.73272642 119.21865358 + H 9 8 7 2.095160187327 109.35598716 297.94442515 + H 9 8 7 2.107853223030 107.94655608 52.85878497 + H 10 1 2 2.083566471224 121.47611530 179.97446026 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 200 +Number of shells ... 96 +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 ... 622 + # of shells in Aux-J ... 210 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 4381 +Total number of primitive shell pairs ... 16456 +Primitive shell pairs kept ... 11271 + la=0 lb=0: 1407 shell pairs + la=1 lb=0: 1623 shell pairs + la=1 lb=1: 494 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 304 shell pairs + la=2 lb=2: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.24 + MB left = 4086.76 + MB needed = 0.61 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.244455429418 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.200e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98074 +Total number of batches ... 1542 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4458 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 25.8 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: 12.1 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 -387.4354187841960311 0.00e+00 7.08e-04 4.29e-03 2.19e-04 0.4 + *** Restarting incremental Fock matrix formation *** + 2 -387.4355021955730081 -8.34e-05 2.20e-04 1.03e-03 2.41e-04 0.2 + 3 -387.4355073602463335 -5.16e-06 1.27e-04 1.20e-03 3.92e-04 0.2 + 4 -387.4355070469539442 3.13e-07 9.17e-05 8.51e-04 4.97e-04 0.2 + 5 -387.4355092397523777 -2.19e-06 5.85e-05 4.34e-04 1.29e-04 0.2 + 6 -387.4355092260965421 1.37e-08 3.69e-05 2.53e-04 6.62e-05 0.1 + 7 -387.4355096857608487 -4.60e-07 1.91e-05 2.19e-04 4.30e-05 0.1 + 8 -387.4355095917109111 9.40e-08 1.42e-05 1.69e-04 1.12e-04 0.2 + 9 -387.4355097067967790 -1.15e-07 4.67e-06 2.56e-05 3.93e-06 0.2 + 10 -387.4355096959401408 1.09e-08 2.68e-06 1.95e-05 8.52e-06 0.1 + 11 -387.4355097047606478 -8.82e-09 1.51e-06 1.03e-05 2.76e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -387.43550970299725 Eh -10542.65620 eV + +Components: +Nuclear Repulsion : 502.24445542941839 Eh 13666.76644 eV +Electronic Energy : -889.67996513241565 Eh -24209.42263 eV +One Electron Energy: -1517.59912748502097 Eh -41295.97171 eV +Two Electron Energy: 627.91916235260533 Eh 17086.54907 eV + +Virial components: +Potential Energy : -770.24037014452688 Eh -20959.30602 eV +Kinetic Energy : 382.80486044152957 Eh 10416.64982 eV +Virial Ratio : 2.01209663131269 + +DFT components: +N(Alpha) : 35.999958346029 electrons +N(Beta) : 35.999958346029 electrons +N(Total) : 71.999916692057 electrons +E(X) : -55.664235996780 Eh +E(C) : -2.383829835396 Eh +E(XC) : -58.048065832176 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.8205e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0287e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.5135e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7372e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.7567e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0620e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024748908 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -387.460258611338 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000535661 -0.000017038 0.000074895 + 2 C : -0.000423894 0.000293615 0.000133260 + 3 C : -0.000098007 0.000241889 -0.000169648 + 4 C : 0.000166275 0.000550407 -0.000058495 + 5 C : 0.000434519 0.000365339 0.000049585 + 6 C : 0.000567668 0.000028457 0.000042159 + 7 C : 0.000496487 -0.000285559 -0.000077379 + 8 C : 0.000091130 -0.000236617 -0.000180804 + 9 C : -0.000106850 -0.000509291 0.000113967 + 10 C : -0.000401734 -0.000356077 0.000066516 + 11 H : -0.000132448 0.000002949 0.000005296 + 12 H : -0.000113803 0.000101106 0.000021228 + 13 H : -0.000121754 0.000071816 0.000092035 + 14 H : -0.000046120 0.000100771 -0.000120907 + 15 H : 0.000019599 0.000155255 -0.000006980 + 16 H : 0.000079503 0.000087558 0.000025520 + 17 H : 0.000118195 -0.000010425 0.000023393 + 18 H : 0.000120271 -0.000099561 -0.000012642 + 19 H : 0.000033419 -0.000100137 -0.000125705 + 20 H : -0.000013581 -0.000152403 0.000015101 + 21 H : -0.000038543 -0.000139197 0.000086741 + 22 H : -0.000094671 -0.000092855 0.000002863 + +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 ... 0.0017134261 +RMS gradient ... 0.0002109082 +MAX gradient ... 0.0005676684 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000226758 -0.000145443 -0.000088529 + 2 C : -0.000410448 0.000258088 0.000594924 + 3 C : 0.000321120 0.000284880 -0.000715727 + 4 C : -0.000619918 0.000425003 -0.000036766 + 5 C : 0.001114423 -0.000038492 0.000255624 + 6 C : 0.000687420 0.000308631 0.000229572 + 7 C : -0.000056811 -0.000909606 -0.000222869 + 8 C : -0.000524359 -0.000109946 -0.000555565 + 9 C : -0.000118662 -0.000938746 -0.000037768 + 10 C : 0.000323537 0.000934293 0.000211072 + 11 H : -0.000107606 -0.000137386 0.000065425 + 12 H : -0.000156876 -0.000097977 -0.000231687 + 13 H : -0.000045762 0.000025008 -0.000018877 + 14 H : -0.000155518 0.000111348 0.000168312 + 15 H : 0.000033209 0.000126242 0.000076206 + 16 H : -0.000258046 0.000213283 -0.000075661 + 17 H : 0.000093009 0.000041359 -0.000004744 + 18 H : 0.000157984 -0.000018253 0.000081830 + 19 H : 0.000159842 -0.000165094 0.000158671 + 20 H : 0.000095363 0.000060536 -0.000003853 + 21 H : -0.000209555 -0.000078769 0.000174997 + 22 H : -0.000095590 -0.000148959 -0.000024588 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002104344 -0.0001036805 -0.0002102450 + +Norm of the Cartesian gradient ... 0.0027988251 +RMS gradient ... 0.0003445116 +MAX gradient ... 0.0011144231 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.061 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.052 sec ( 4.9%) +RI-J Coulomb gradient .... 0.233 sec ( 21.9%) +XC gradient .... 0.735 sec ( 69.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22 +Number of internal coordinates .... 119 +Current Energy .... -387.460258611 Eh +Current gradient norm .... 0.002798825 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 .... 0.999699421 +Lowest eigenvalues of augmented Hessian: + -0.000026119 0.014692602 0.018065870 0.021916645 0.023898057 +Length of the computed step .... 0.024524052 +The final length of the internal step .... 0.024524052 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0022481162 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0043347322 RMS(Int)= 0.0022481303 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000013067 +Previously predicted energy change .... -0.000079633 +Actually observed energy change .... -0.000097871 +Ratio of predicted to observed change .... 1.229030571 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000978714 0.0000050000 NO + RMS gradient 0.0002336208 0.0001000000 NO + MAX gradient 0.0010844686 0.0003000000 NO + RMS step 0.0022481162 0.0020000000 NO + MAX step 0.0073249858 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.14 + Max(Dihed) 0.42 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) 1.5031 0.000140 -0.0001 1.5029 + 2. B(C 2,C 1) 1.5634 0.000796 -0.0016 1.5618 + 3. B(C 3,C 2) 1.5103 0.000481 -0.0008 1.5096 + 4. B(C 4,C 3) 1.3528 0.000968 -0.0009 1.3519 + 5. B(C 5,C 4) 1.4647 0.000431 -0.0007 1.4640 + 6. B(C 6,C 5) 1.3529 0.001084 -0.0009 1.3519 + 7. B(C 7,C 2) 1.5758 0.000829 -0.0008 1.5750 + 8. B(C 7,C 6) 1.5113 0.000821 -0.0011 1.5102 + 9. B(C 8,C 7) 1.5624 0.000535 -0.0007 1.5617 + 10. B(C 9,C 8) 1.5027 0.000029 -0.0004 1.5023 + 11. B(C 9,C 0) 1.3484 -0.000119 0.0001 1.3485 + 12. B(H 10,C 0) 1.1023 0.000073 -0.0002 1.1021 + 13. B(H 11,C 1) 1.1089 0.000016 -0.0001 1.1089 + 14. B(H 12,C 1) 1.1150 -0.000029 0.0001 1.1152 + 15. B(H 13,C 2) 1.1125 -0.000082 0.0002 1.1127 + 16. B(H 14,C 3) 1.1036 0.000110 -0.0002 1.1034 + 17. B(H 15,C 4) 1.1013 -0.000013 0.0000 1.1013 + 18. B(H 16,C 5) 1.1015 0.000082 -0.0001 1.1014 + 19. B(H 17,C 6) 1.1035 0.000075 -0.0001 1.1034 + 20. B(H 18,C 7) 1.1124 -0.000109 0.0002 1.1127 + 21. B(H 19,C 8) 1.1087 -0.000027 0.0000 1.1088 + 22. B(H 20,C 8) 1.1154 0.000100 -0.0001 1.1153 + 23. B(H 21,C 9) 1.1026 0.000179 -0.0003 1.1023 + 24. A(C 9,C 0,H 10) 121.47 -0.000128 0.10 121.57 + 25. A(C 1,C 0,H 10) 120.25 0.000183 -0.03 120.22 + 26. A(C 1,C 0,C 9) 118.28 -0.000056 -0.07 118.22 + 27. A(C 2,C 1,H 12) 107.90 0.000079 -0.08 107.81 + 28. A(C 2,C 1,H 11) 109.35 0.000065 0.07 109.42 + 29. A(H 11,C 1,H 12) 106.13 0.000064 -0.04 106.10 + 30. A(C 0,C 1,H 12) 109.55 -0.000009 -0.07 109.48 + 31. A(C 0,C 1,H 11) 111.81 -0.000078 0.11 111.92 + 32. A(C 0,C 1,C 2) 111.87 -0.000106 0.00 111.87 + 33. A(C 7,C 2,H 13) 107.14 0.000190 -0.09 107.05 + 34. A(C 3,C 2,H 13) 106.85 -0.000061 0.04 106.89 + 35. A(C 1,C 2,H 13) 104.90 -0.000196 0.12 105.02 + 36. A(C 1,C 2,C 3) 109.51 0.000099 -0.01 109.50 + 37. A(C 1,C 2,C 7) 112.57 -0.000052 -0.06 112.51 + 38. A(C 3,C 2,C 7) 115.16 0.000000 0.01 115.17 + 39. A(C 4,C 3,H 14) 119.99 -0.000124 0.05 120.04 + 40. A(C 2,C 3,H 14) 116.18 0.000065 -0.03 116.15 + 41. A(C 2,C 3,C 4) 123.82 0.000060 -0.03 123.79 + 42. A(C 5,C 4,H 15) 118.98 0.000339 -0.12 118.86 + 43. A(C 3,C 4,H 15) 119.98 -0.000375 0.12 120.10 + 44. A(C 3,C 4,C 5) 121.05 0.000036 -0.00 121.04 + 45. A(C 6,C 5,H 16) 120.18 0.000086 -0.04 120.14 + 46. A(C 4,C 5,H 16) 118.79 -0.000022 0.01 118.80 + 47. A(C 4,C 5,C 6) 121.03 -0.000064 0.03 121.06 + 48. A(C 5,C 6,H 17) 119.97 -0.000139 0.08 120.05 + 49. A(C 7,C 6,H 17) 116.22 0.000187 -0.06 116.16 + 50. A(C 5,C 6,C 7) 123.80 -0.000048 -0.03 123.78 + 51. A(C 6,C 7,C 8) 109.53 0.000068 -0.01 109.51 + 52. A(C 2,C 7,C 8) 112.61 -0.000031 -0.05 112.56 + 53. A(C 2,C 7,C 6) 115.14 0.000017 0.01 115.15 + 54. A(C 8,C 7,H 18) 104.99 -0.000090 0.07 105.06 + 55. A(C 6,C 7,H 18) 106.73 -0.000083 0.11 106.84 + 56. A(C 2,C 7,H 18) 107.14 0.000105 -0.10 107.03 + 57. A(C 7,C 8,C 9) 111.85 -0.000240 0.04 111.89 + 58. A(H 19,C 8,H 20) 106.02 -0.000002 -0.02 106.00 + 59. A(C 9,C 8,H 20) 109.38 -0.000292 0.09 109.46 + 60. A(C 7,C 8,H 20) 107.95 0.000325 -0.14 107.80 + 61. A(C 9,C 8,H 19) 112.05 0.000259 0.03 112.08 + 62. A(C 7,C 8,H 19) 109.36 -0.000033 -0.01 109.35 + 63. A(C 0,C 9,C 8) 118.45 0.000517 -0.12 118.34 + 64. A(C 8,C 9,H 21) 120.07 -0.000274 0.06 120.13 + 65. A(C 0,C 9,H 21) 121.48 -0.000242 0.06 121.54 + 66. D(C 2,C 1,C 0,H 10) -133.54 -0.000027 0.24 -133.30 + 67. D(H 11,C 1,C 0,H 10) -10.50 -0.000078 0.41 -10.10 + 68. D(H 12,C 1,C 0,C 9) -73.02 -0.000032 0.36 -72.66 + 69. D(C 2,C 1,C 0,C 9) 46.57 -0.000007 0.21 46.79 + 70. D(H 11,C 1,C 0,C 9) 169.61 -0.000058 0.38 169.99 + 71. D(C 3,C 2,C 1,H 11) 62.19 0.000172 -0.38 61.81 + 72. D(C 7,C 2,C 1,C 0) -43.92 0.000085 -0.23 -44.14 + 73. D(C 7,C 2,C 1,H 11) -168.33 0.000213 -0.42 -168.75 + 74. D(C 3,C 2,C 1,H 12) -52.83 0.000020 -0.32 -53.16 + 75. D(C 3,C 2,C 1,C 0) -173.39 0.000045 -0.18 -173.58 + 76. D(C 7,C 2,C 1,H 12) 76.64 0.000061 -0.37 76.28 + 77. D(C 4,C 3,C 2,H 13) -119.40 -0.000115 -0.07 -119.48 + 78. D(C 4,C 3,C 2,C 7) -0.56 0.000082 -0.14 -0.70 + 79. D(H 14,C 3,C 2,C 1) -51.43 0.000051 -0.17 -51.60 + 80. D(C 4,C 3,C 2,C 1) 127.50 0.000097 -0.23 127.27 + 81. D(H 14,C 3,C 2,C 7) -179.48 0.000036 -0.09 -179.57 + 82. D(H 15,C 4,C 3,H 14) -0.60 -0.000009 0.03 -0.57 + 83. D(C 5,C 4,C 3,H 14) 179.42 -0.000007 0.03 179.45 + 84. D(C 5,C 4,C 3,C 2) 0.53 -0.000057 0.10 0.63 + 85. D(H 15,C 4,C 3,C 2) -179.48 -0.000059 0.09 -179.39 + 86. D(H 16,C 5,C 4,H 15) 0.00 -0.000001 0.01 0.02 + 87. D(H 16,C 5,C 4,C 3) 179.99 -0.000003 0.01 180.00 + 88. D(C 6,C 5,C 4,H 15) -179.94 -0.000006 0.02 -179.92 + 89. D(C 6,C 5,C 4,C 3) 0.04 -0.000008 0.02 0.06 + 90. D(H 17,C 6,C 5,H 16) 0.59 0.000020 -0.03 0.56 + 91. D(C 7,C 6,C 5,C 4) -0.55 0.000043 -0.08 -0.63 + 92. D(C 7,C 6,C 5,H 16) 179.50 0.000038 -0.06 179.43 + 93. D(H 17,C 6,C 5,C 4) -179.46 0.000024 -0.04 -179.50 + 94. D(C 6,C 7,C 2,H 13) 118.75 0.000012 0.09 118.84 + 95. D(C 6,C 7,C 2,C 3) 0.07 -0.000046 0.08 0.15 + 96. D(C 6,C 7,C 2,C 1) -126.44 -0.000138 0.15 -126.29 + 97. D(C 8,C 7,C 6,H 17) 51.31 -0.000028 0.06 51.38 + 98. D(C 8,C 7,C 6,C 5) -127.63 -0.000043 0.09 -127.53 + 99. D(C 2,C 7,C 6,H 17) 179.41 0.000002 -0.01 179.40 + 100. D(C 2,C 7,C 6,C 5) 0.47 -0.000012 0.02 0.49 + 101. D(C 8,C 7,C 2,H 13) -114.71 0.000094 0.03 -114.68 + 102. D(C 8,C 7,C 2,C 3) 126.61 0.000036 0.02 126.63 + 103. D(H 18,C 7,C 6,C 5) 119.22 0.000072 -0.03 119.19 + 104. D(C 8,C 7,C 2,C 1) 0.10 -0.000056 0.09 0.19 + 105. D(H 19,C 8,C 7,H 18) 52.22 -0.000078 0.28 52.50 + 106. D(H 19,C 8,C 7,C 6) -62.06 0.000033 0.13 -61.93 + 107. D(H 19,C 8,C 7,C 2) 168.45 -0.000021 0.17 168.62 + 108. D(C 9,C 8,C 7,H 18) -72.49 -0.000217 0.21 -72.28 + 109. D(C 9,C 8,C 7,C 6) 173.23 -0.000107 0.06 173.29 + 110. D(C 9,C 8,C 7,C 2) 43.74 -0.000161 0.10 43.84 + 111. D(H 21,C 9,C 8,H 19) 10.26 0.000018 -0.13 10.13 + 112. D(H 21,C 9,C 8,C 7) 133.47 -0.000012 -0.08 133.38 + 113. D(C 0,C 9,C 8,H 20) 72.90 0.000026 -0.18 72.72 + 114. D(C 0,C 9,C 8,H 19) -169.84 -0.000006 -0.14 -169.97 + 115. D(C 0,C 9,C 8,C 7) -46.63 -0.000036 -0.09 -46.72 + 116. D(H 21,C 9,C 0,H 10) 0.09 0.000017 -0.08 0.01 + 117. D(H 21,C 9,C 0,C 1) 179.97 -0.000003 -0.06 179.92 + 118. D(C 8,C 9,C 0,H 10) -179.81 0.000041 -0.07 -179.88 + 119. D(C 8,C 9,C 0,C 1) 0.07 0.000021 -0.05 0.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.519 %) +Internal coordinates : 0.000 s ( 0.547 %) +B/P matrices and projection : 0.004 s (63.091 %) +Hessian update/contruction : 0.001 s ( 9.424 %) +Making the step : 0.001 s (15.902 %) +Converting the step to Cartesian: 0.000 s ( 2.089 %) +Storing new data : 0.000 s ( 0.968 %) +Checking convergence : 0.000 s ( 0.827 %) +Final printing : 0.000 s ( 6.619 %) +Total time : 0.007 s + +Time for energy+gradient : 6.584 s +Time for complete geometry iter : 7.205 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.449842 -0.245915 0.169640 + C -1.490602 0.892229 0.377810 + C -0.232082 0.767494 -0.538639 + C 0.763336 1.843122 -0.176757 + C 2.060321 1.599422 0.116833 + C 2.598004 0.238021 0.088000 + C 1.813766 -0.815026 -0.234204 + C 0.346695 -0.696891 -0.572332 + C -0.474197 -1.686183 0.314447 + C -1.954468 -1.499766 0.138665 + H -3.527244 -0.048065 0.048333 + H -1.973149 1.876281 0.209466 + H -1.142242 0.895846 1.437147 + H -0.598066 0.997350 -1.563930 + H 0.373282 2.874622 -0.141110 + H 2.731951 2.430731 0.382928 + H 3.660193 0.081751 0.333609 + H 2.234381 -1.835026 -0.242765 + H 0.224525 -1.071774 -1.612790 + H -0.156206 -2.725661 0.096046 + H -0.199794 -1.497970 1.378979 + H -2.608562 -2.374593 -0.009376 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.629531 -0.464711 0.320574 + 1 C 6.0000 0 12.011 -2.816829 1.686069 0.713958 + 2 C 6.0000 0 12.011 -0.438571 1.450353 -1.017881 + 3 C 6.0000 0 12.011 1.442497 3.482996 -0.334022 + 4 C 6.0000 0 12.011 3.893443 3.022470 0.220782 + 5 C 6.0000 0 12.011 4.909516 0.449794 0.166297 + 6 C 6.0000 0 12.011 3.427520 -1.540176 -0.442582 + 7 C 6.0000 0 12.011 0.655158 -1.316932 -1.081550 + 8 C 6.0000 0 12.011 -0.896103 -3.186424 0.594218 + 9 C 6.0000 0 12.011 -3.693410 -2.834147 0.262039 + 10 H 1.0000 0 1.008 -6.665526 -0.090831 0.091336 + 11 H 1.0000 0 1.008 -3.728711 3.545658 0.395834 + 12 H 1.0000 0 1.008 -2.158525 1.692904 2.715814 + 13 H 1.0000 0 1.008 -1.130181 1.884719 -2.955400 + 14 H 1.0000 0 1.008 0.705400 5.432248 -0.266659 + 15 H 1.0000 0 1.008 5.162639 4.593415 0.723628 + 16 H 1.0000 0 1.008 6.916763 0.154486 0.630429 + 17 H 1.0000 0 1.008 4.222368 -3.467697 -0.458759 + 18 H 1.0000 0 1.008 0.424290 -2.025360 -3.047731 + 19 H 1.0000 0 1.008 -0.295186 -5.150754 0.181501 + 20 H 1.0000 0 1.008 -0.377556 -2.830753 2.605892 + 21 H 1.0000 0 1.008 -4.929469 -4.487330 -0.017718 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502946663514 0.00000000 0.00000000 + C 2 1 0 1.561829203350 111.87231203 0.00000000 + C 3 2 1 1.509567141854 109.49807867 186.42164883 + C 4 3 2 1.351944606100 123.79460319 127.26702735 + C 5 4 3 1.464017552814 121.04307150 0.62790083 + C 6 5 4 1.351944193014 121.06210471 0.06202532 + C 7 6 5 1.510159759920 123.77688223 359.37018883 + C 8 7 6 1.561710501734 109.50854017 232.46497750 + C 1 2 3 1.348517198211 118.21883309 46.78764404 + H 1 2 3 1.102114148394 120.21393633 226.69815059 + H 2 1 3 1.108850692336 111.91739319 123.20759900 + H 2 1 3 1.115150945565 109.47586383 240.55064564 + H 3 2 1 1.112654420374 105.02006817 71.95306858 + H 4 3 2 1.103360770623 116.15292112 308.40170364 + H 5 4 3 1.101347564036 120.09537237 180.61015021 + H 6 5 4 1.101358196219 118.80009689 179.99967385 + H 7 6 5 1.103354446830 120.05174639 180.49729943 + H 8 7 6 1.112661573865 106.83894561 119.18446070 + H 9 8 7 1.108752746945 109.34684256 298.06968126 + H 9 8 7 1.115325213925 107.80295812 52.87877755 + H 10 1 2 1.102305335001 121.53547716 179.91963589 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.840157587932 0.00000000 0.00000000 + C 2 1 0 2.951429462291 111.87231203 0.00000000 + C 3 2 1 2.852668478871 109.49807867 186.42164883 + C 4 3 2 2.554805053761 123.79460319 127.26702735 + C 5 4 3 2.766592230072 121.04307150 0.62790083 + C 6 5 4 2.554804273142 121.06210471 0.06202532 + C 7 6 5 2.853788364717 123.77688223 359.37018883 + C 8 7 6 2.951205148746 109.50854017 232.46497750 + C 1 2 3 2.548328191501 118.21883309 46.78764404 + H 1 2 3 2.082693908785 120.21393633 226.69815059 + H 2 1 3 2.095424131925 111.91739319 123.20759900 + H 2 1 3 2.107329885100 109.47586383 240.55064564 + H 3 2 1 2.102612136204 105.02006817 71.95306858 + H 4 3 2 2.085049683390 116.15292112 308.40170364 + H 5 4 3 2.081245274290 120.09537237 180.61015021 + H 6 5 4 2.081265366203 118.80009689 179.99967385 + H 7 6 5 2.085037733153 120.05174639 180.49729943 + H 8 7 6 2.102625654343 106.83894561 119.18446070 + H 9 8 7 2.095239041958 109.34684256 298.06968126 + H 9 8 7 2.107659204575 107.80295812 52.87877755 + H 10 1 2 2.083055199113 121.53547716 179.91963589 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 200 +Number of shells ... 96 +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 ... 622 + # of shells in Aux-J ... 210 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 4381 +Total number of primitive shell pairs ... 16456 +Primitive shell pairs kept ... 11275 + la=0 lb=0: 1407 shell pairs + la=1 lb=0: 1623 shell pairs + la=1 lb=1: 494 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 304 shell pairs + la=2 lb=2: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.24 + MB left = 4086.76 + MB needed = 0.61 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.524384091851 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.180e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98068 +Total number of batches ... 1541 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4458 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 25.8 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: 12.1 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 -387.4354890687064312 0.00e+00 3.45e-04 2.85e-03 7.30e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -387.4355035657252415 -1.45e-05 9.63e-05 5.61e-04 7.78e-05 0.2 + 3 -387.4355045661339432 -1.00e-06 4.66e-05 3.90e-04 6.57e-05 0.1 + 4 -387.4355046014732693 -3.53e-08 2.91e-05 2.76e-04 7.76e-05 0.1 + 5 -387.4355047607622851 -1.59e-07 1.89e-05 1.86e-04 5.92e-05 0.2 + 6 -387.4355046925053898 6.83e-08 1.46e-05 1.08e-04 8.97e-05 0.3 + 7 -387.4355047828502734 -9.03e-08 5.12e-06 5.93e-05 9.45e-06 0.2 + 8 -387.4355047826030045 2.47e-10 3.58e-06 4.50e-05 2.43e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -387.43550478687251 Eh -10542.65606 eV + +Components: +Nuclear Repulsion : 502.52438409185089 Eh 13674.38368 eV +Electronic Energy : -889.95988887872340 Eh -24217.03975 eV +One Electron Energy: -1518.15405498879750 Eh -41311.07205 eV +Two Electron Energy: 628.19416611007409 Eh 17094.03230 eV + +Virial components: +Potential Energy : -770.25559369055361 Eh -20959.72028 eV +Kinetic Energy : 382.82008890368110 Eh 10417.06421 eV +Virial Ratio : 2.01205635758669 + +DFT components: +N(Alpha) : 35.999964046780 electrons +N(Beta) : 35.999964046780 electrons +N(Total) : 71.999928093560 electrons +E(X) : -55.667756674261 Eh +E(C) : -2.384165463058 Eh +E(XC) : -58.051922137319 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.4727e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.5011e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.5820e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5281e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4347e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.6586e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024770058 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -387.460274844692 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.4 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000535954 -0.000017236 0.000074817 + 2 C : -0.000423938 0.000292855 0.000134075 + 3 C : -0.000097799 0.000241583 -0.000169755 + 4 C : 0.000166143 0.000550625 -0.000059128 + 5 C : 0.000435038 0.000365816 0.000049359 + 6 C : 0.000568432 0.000028735 0.000042288 + 7 C : 0.000496927 -0.000285705 -0.000077268 + 8 C : 0.000091081 -0.000236287 -0.000180775 + 9 C : -0.000107155 -0.000508740 0.000114343 + 10 C : -0.000402154 -0.000356121 0.000066413 + 11 H : -0.000132691 0.000003050 0.000005211 + 12 H : -0.000113886 0.000101440 0.000021600 + 13 H : -0.000122054 0.000071292 0.000091922 + 14 H : -0.000046177 0.000100687 -0.000121015 + 15 H : 0.000019466 0.000155448 -0.000007270 + 16 H : 0.000079689 0.000087630 0.000025545 + 17 H : 0.000118405 -0.000010383 0.000023530 + 18 H : 0.000120356 -0.000099746 -0.000012651 + 19 H : 0.000033382 -0.000100115 -0.000125811 + 20 H : -0.000013511 -0.000152690 0.000015180 + 21 H : -0.000038811 -0.000139134 0.000086591 + 22 H : -0.000094788 -0.000093002 0.000002799 + +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 ... 0.0017142116 +RMS gradient ... 0.0002110049 +MAX gradient ... 0.0005684321 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000153233 -0.000190237 -0.000049767 + 2 C : -0.000104507 0.000179723 0.000106654 + 3 C : 0.000249363 0.000343689 -0.000153694 + 4 C : -0.000119410 -0.000000854 0.000069228 + 5 C : 0.000257315 -0.000280769 0.000008505 + 6 C : -0.000120102 0.000217299 0.000003509 + 7 C : 0.000170978 -0.000144694 0.000002941 + 8 C : -0.000062067 -0.000109499 -0.000011947 + 9 C : -0.000371964 -0.000491479 -0.000125228 + 10 C : 0.000366048 0.000563620 0.000141883 + 11 H : 0.000015121 -0.000038818 0.000053990 + 12 H : -0.000050533 -0.000048233 -0.000126158 + 13 H : -0.000000408 -0.000042336 -0.000015002 + 14 H : -0.000066595 -0.000060050 0.000005848 + 15 H : 0.000021099 -0.000018065 0.000043375 + 16 H : -0.000099678 0.000087058 -0.000022762 + 17 H : -0.000004783 -0.000017338 -0.000016350 + 18 H : -0.000005504 0.000023675 0.000034429 + 19 H : 0.000010489 0.000001315 -0.000008028 + 20 H : 0.000136448 0.000066609 -0.000006220 + 21 H : -0.000054319 -0.000002388 0.000027841 + 22 H : -0.000013756 -0.000038228 0.000036953 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002156607 -0.0001096111 -0.0002184092 + +Norm of the Cartesian gradient ... 0.0012524560 +RMS gradient ... 0.0001541667 +MAX gradient ... 0.0005636199 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.610 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.078 sec ( 4.9%) +RI-J Coulomb gradient .... 0.391 sec ( 24.3%) +XC gradient .... 1.046 sec ( 65.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22 +Number of internal coordinates .... 119 +Current Energy .... -387.460274845 Eh +Current gradient norm .... 0.001252456 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 .... 0.999882912 +Lowest eigenvalues of augmented Hessian: + -0.000005414 0.012702682 0.016523238 0.022170760 0.023729084 +Length of the computed step .... 0.015304158 +The final length of the internal step .... 0.015304158 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0014029299 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0027195245 RMS(Int)= 0.5759685803 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002708 +Previously predicted energy change .... -0.000013067 +Actually observed energy change .... -0.000016233 +Ratio of predicted to observed change .... 1.242269398 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000162334 0.0000050000 NO + RMS gradient 0.0000693530 0.0001000000 YES + MAX gradient 0.0002858856 0.0003000000 YES + RMS step 0.0014029299 0.0020000000 YES + MAX step 0.0043013109 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.10 + Max(Dihed) 0.25 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5029 0.000030 -0.0001 1.5029 + 2. B(C 2,C 1) 1.5618 0.000157 -0.0006 1.5612 + 3. B(C 3,C 2) 1.5096 -0.000080 -0.0001 1.5095 + 4. B(C 4,C 3) 1.3519 0.000068 -0.0002 1.3517 + 5. B(C 5,C 4) 1.4640 -0.000130 0.0001 1.4641 + 6. B(C 6,C 5) 1.3519 0.000061 -0.0002 1.3517 + 7. B(C 7,C 2) 1.5750 0.000223 -0.0006 1.5744 + 8. B(C 7,C 6) 1.5102 0.000140 -0.0004 1.5097 + 9. B(C 8,C 7) 1.5617 0.000108 -0.0003 1.5614 + 10. B(C 9,C 8) 1.5023 -0.000206 0.0003 1.5026 + 11. B(C 9,C 0) 1.3485 -0.000140 0.0002 1.3487 + 12. B(H 10,C 0) 1.1021 -0.000029 0.0000 1.1021 + 13. B(H 11,C 1) 1.1089 -0.000004 -0.0000 1.1088 + 14. B(H 12,C 1) 1.1152 -0.000012 0.0000 1.1152 + 15. B(H 13,C 2) 1.1127 0.000003 0.0000 1.1127 + 16. B(H 14,C 3) 1.1034 -0.000021 -0.0000 1.1033 + 17. B(H 15,C 4) 1.1013 0.000000 0.0000 1.1014 + 18. B(H 16,C 5) 1.1014 -0.000007 -0.0000 1.1013 + 19. B(H 17,C 6) 1.1034 -0.000026 0.0000 1.1034 + 20. B(H 18,C 7) 1.1127 0.000007 0.0000 1.1127 + 21. B(H 19,C 8) 1.1088 -0.000020 0.0000 1.1088 + 22. B(H 20,C 8) 1.1153 0.000010 -0.0001 1.1153 + 23. B(H 21,C 9) 1.1023 0.000034 -0.0001 1.1022 + 24. A(C 9,C 0,H 10) 121.57 0.000001 0.03 121.60 + 25. A(C 1,C 0,H 10) 120.21 0.000070 -0.00 120.21 + 26. A(C 1,C 0,C 9) 118.22 -0.000072 -0.03 118.19 + 27. A(C 2,C 1,H 12) 107.82 -0.000004 -0.01 107.81 + 28. A(C 2,C 1,H 11) 109.42 0.000020 0.02 109.43 + 29. A(H 11,C 1,H 12) 106.10 0.000063 -0.03 106.07 + 30. A(C 0,C 1,H 12) 109.48 -0.000047 0.01 109.48 + 31. A(C 0,C 1,H 11) 111.92 -0.000004 0.05 111.96 + 32. A(C 0,C 1,C 2) 111.87 -0.000025 -0.03 111.84 + 33. A(C 7,C 2,H 13) 107.05 -0.000026 -0.01 107.05 + 34. A(C 3,C 2,H 13) 106.89 0.000074 -0.02 106.87 + 35. A(C 1,C 2,H 13) 105.02 -0.000043 0.04 105.06 + 36. A(C 1,C 2,C 3) 109.50 0.000012 0.02 109.51 + 37. A(C 1,C 2,C 7) 112.52 -0.000014 -0.03 112.48 + 38. A(C 3,C 2,C 7) 115.17 -0.000004 0.01 115.18 + 39. A(C 4,C 3,H 14) 120.04 -0.000020 0.01 120.06 + 40. A(C 2,C 3,H 14) 116.15 0.000029 -0.01 116.15 + 41. A(C 2,C 3,C 4) 123.79 -0.000009 -0.01 123.79 + 42. A(C 5,C 4,H 15) 118.86 0.000117 -0.04 118.82 + 43. A(C 3,C 4,H 15) 120.10 -0.000166 0.05 120.15 + 44. A(C 3,C 4,C 5) 121.04 0.000049 -0.01 121.04 + 45. A(C 6,C 5,H 16) 120.14 -0.000051 0.00 120.14 + 46. A(C 4,C 5,H 16) 118.80 -0.000014 0.00 118.80 + 47. A(C 4,C 5,C 6) 121.06 0.000065 -0.01 121.06 + 48. A(C 5,C 6,H 17) 120.05 0.000026 0.01 120.06 + 49. A(C 7,C 6,H 17) 116.16 0.000054 -0.02 116.15 + 50. A(C 5,C 6,C 7) 123.78 -0.000080 0.01 123.78 + 51. A(C 6,C 7,C 8) 109.51 0.000021 0.00 109.51 + 52. A(C 2,C 7,C 8) 112.56 0.000009 -0.04 112.52 + 53. A(C 2,C 7,C 6) 115.15 -0.000020 0.01 115.16 + 54. A(C 8,C 7,H 18) 105.06 0.000004 0.02 105.08 + 55. A(C 6,C 7,H 18) 106.84 0.000012 0.03 106.87 + 56. A(C 2,C 7,H 18) 107.03 -0.000025 -0.00 107.03 + 57. A(C 7,C 8,C 9) 111.89 -0.000097 -0.00 111.89 + 58. A(H 19,C 8,H 20) 106.00 -0.000003 0.01 106.01 + 59. A(C 9,C 8,H 20) 109.46 -0.000087 0.04 109.50 + 60. A(C 7,C 8,H 20) 107.80 0.000054 -0.02 107.78 + 61. A(C 9,C 8,H 19) 112.08 0.000193 -0.05 112.03 + 62. A(C 7,C 8,H 19) 109.35 -0.000059 0.02 109.37 + 63. A(C 0,C 9,C 8) 118.34 0.000286 -0.10 118.23 + 64. A(C 8,C 9,H 21) 120.13 -0.000161 0.06 120.19 + 65. A(C 0,C 9,H 21) 121.54 -0.000125 0.05 121.58 + 66. D(C 2,C 1,C 0,H 10) -133.30 -0.000043 0.22 -133.09 + 67. D(H 11,C 1,C 0,H 10) -10.09 -0.000037 0.25 -9.85 + 68. D(H 12,C 1,C 0,C 9) -72.66 0.000010 0.17 -72.49 + 69. D(C 2,C 1,C 0,C 9) 46.79 -0.000041 0.14 46.93 + 70. D(H 11,C 1,C 0,C 9) 170.00 -0.000036 0.17 170.17 + 71. D(C 3,C 2,C 1,H 11) 61.81 0.000089 -0.23 61.59 + 72. D(C 7,C 2,C 1,C 0) -44.14 0.000075 -0.18 -44.33 + 73. D(C 7,C 2,C 1,H 11) -168.75 0.000082 -0.23 -168.98 + 74. D(C 3,C 2,C 1,H 12) -53.16 0.000006 -0.19 -53.35 + 75. D(C 3,C 2,C 1,C 0) -173.58 0.000081 -0.18 -173.76 + 76. D(C 7,C 2,C 1,H 12) 76.28 -0.000001 -0.20 76.08 + 77. D(C 4,C 3,C 2,H 13) -119.48 0.000021 -0.09 -119.56 + 78. D(C 4,C 3,C 2,C 7) -0.70 0.000038 -0.11 -0.81 + 79. D(H 14,C 3,C 2,C 1) -51.60 0.000025 -0.13 -51.73 + 80. D(C 4,C 3,C 2,C 1) 127.27 0.000026 -0.14 127.13 + 81. D(H 14,C 3,C 2,C 7) -179.57 0.000037 -0.11 -179.67 + 82. D(H 15,C 4,C 3,H 14) -0.57 -0.000012 0.03 -0.54 + 83. D(C 5,C 4,C 3,H 14) 179.45 -0.000010 0.05 179.50 + 84. D(C 5,C 4,C 3,C 2) 0.63 -0.000012 0.05 0.68 + 85. D(H 15,C 4,C 3,C 2) -179.39 -0.000014 0.03 -179.36 + 86. D(H 16,C 5,C 4,H 15) 0.02 -0.000004 0.03 0.04 + 87. D(H 16,C 5,C 4,C 3) 180.00 -0.000006 0.01 180.01 + 88. D(C 6,C 5,C 4,H 15) -179.92 -0.000011 0.05 -179.87 + 89. D(C 6,C 5,C 4,C 3) 0.06 -0.000012 0.03 0.09 + 90. D(H 17,C 6,C 5,H 16) 0.56 0.000017 -0.03 0.53 + 91. D(C 7,C 6,C 5,C 4) -0.63 0.000008 -0.04 -0.67 + 92. D(C 7,C 6,C 5,H 16) 179.43 0.000002 -0.02 179.41 + 93. D(H 17,C 6,C 5,C 4) -179.50 0.000023 -0.05 -179.55 + 94. D(C 6,C 7,C 2,H 13) 118.84 0.000034 0.06 118.90 + 95. D(C 6,C 7,C 2,C 3) 0.15 -0.000039 0.09 0.24 + 96. D(C 6,C 7,C 2,C 1) -126.29 -0.000040 0.09 -126.20 + 97. D(C 8,C 7,C 6,H 17) 51.38 -0.000011 0.04 51.42 + 98. D(C 8,C 7,C 6,C 5) -127.54 0.000004 0.03 -127.50 + 99. D(C 2,C 7,C 6,H 17) 179.40 0.000003 -0.01 179.39 + 100. D(C 2,C 7,C 6,C 5) 0.49 0.000018 -0.02 0.47 + 101. D(C 8,C 7,C 2,H 13) -114.68 0.000054 0.03 -114.66 + 102. D(C 8,C 7,C 2,C 3) 126.63 -0.000019 0.06 126.69 + 103. D(H 18,C 7,C 6,C 5) 119.18 -0.000016 -0.00 119.18 + 104. D(C 8,C 7,C 2,C 1) 0.19 -0.000020 0.06 0.25 + 105. D(H 19,C 8,C 7,H 18) 52.50 0.000045 0.08 52.58 + 106. D(H 19,C 8,C 7,C 6) -61.93 0.000020 0.04 -61.89 + 107. D(H 19,C 8,C 7,C 2) 168.62 0.000023 0.06 168.68 + 108. D(C 9,C 8,C 7,H 18) -72.28 -0.000092 0.13 -72.15 + 109. D(C 9,C 8,C 7,C 6) 173.29 -0.000117 0.09 173.38 + 110. D(C 9,C 8,C 7,C 2) 43.84 -0.000114 0.12 43.96 + 111. D(H 21,C 9,C 8,H 19) 10.13 0.000049 -0.16 9.97 + 112. D(H 21,C 9,C 8,C 7) 133.38 0.000043 -0.17 133.21 + 113. D(C 0,C 9,C 8,H 20) 72.71 -0.000010 -0.13 72.58 + 114. D(C 0,C 9,C 8,H 19) -169.97 0.000049 -0.13 -170.11 + 115. D(C 0,C 9,C 8,C 7) -46.72 0.000042 -0.14 -46.86 + 116. D(H 21,C 9,C 0,H 10) 0.01 0.000012 -0.03 -0.02 + 117. D(H 21,C 9,C 0,C 1) 179.92 0.000010 0.04 179.96 + 118. D(C 8,C 9,C 0,H 10) -179.88 0.000012 -0.06 -179.95 + 119. D(C 8,C 9,C 0,C 1) 0.03 0.000011 0.01 0.04 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.942 %) +Internal coordinates : 0.000 s ( 0.970 %) +B/P matrices and projection : 0.001 s (34.732 %) +Hessian update/contruction : 0.001 s (19.777 %) +Making the step : 0.001 s (27.997 %) +Converting the step to Cartesian: 0.000 s ( 3.054 %) +Storing new data : 0.000 s ( 1.256 %) +Checking convergence : 0.000 s ( 1.370 %) +Final printing : 0.000 s ( 9.846 %) +Total time : 0.004 s + +Time for energy+gradient : 6.736 s +Time for complete geometry iter : 7.334 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.449525 -0.245920 0.169010 + C -1.489305 0.890867 0.379458 + C -0.232403 0.767011 -0.538329 + C 0.762977 1.843170 -0.178143 + C 2.059664 1.599794 0.116007 + C 2.597237 0.238270 0.088403 + C 1.813157 -0.814610 -0.233737 + C 0.346578 -0.696657 -0.572085 + C -0.474331 -1.685059 0.315081 + C -1.954844 -1.500186 0.137311 + H -3.526428 -0.046606 0.045575 + H -1.970639 1.876148 0.214881 + H -1.139685 0.891201 1.438426 + H -0.599175 0.996409 -1.563482 + H 0.372828 2.874683 -0.144303 + H 2.732008 2.430741 0.381447 + H 3.659280 0.082008 0.334558 + H 2.233581 -1.834699 -0.242243 + H 0.224122 -1.071627 -1.612528 + H -0.156142 -2.724859 0.098271 + H -0.200512 -1.495240 1.379420 + H -2.608445 -2.374839 -0.012998 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.628931 -0.464721 0.319383 + 1 C 6.0000 0 12.011 -2.814379 1.683494 0.717072 + 2 C 6.0000 0 12.011 -0.439177 1.449441 -1.017295 + 3 C 6.0000 0 12.011 1.441818 3.483086 -0.336642 + 4 C 6.0000 0 12.011 3.892200 3.023172 0.219221 + 5 C 6.0000 0 12.011 4.908067 0.450265 0.167057 + 6 C 6.0000 0 12.011 3.426370 -1.539390 -0.441699 + 7 C 6.0000 0 12.011 0.654937 -1.316491 -1.081084 + 8 C 6.0000 0 12.011 -0.896356 -3.184299 0.595417 + 9 C 6.0000 0 12.011 -3.694120 -2.834940 0.259480 + 10 H 1.0000 0 1.008 -6.663984 -0.088073 0.086124 + 11 H 1.0000 0 1.008 -3.723967 3.545406 0.406067 + 12 H 1.0000 0 1.008 -2.153692 1.684125 2.718231 + 13 H 1.0000 0 1.008 -1.132276 1.882940 -2.954552 + 14 H 1.0000 0 1.008 0.704544 5.432363 -0.272693 + 15 H 1.0000 0 1.008 5.162747 4.593435 0.720829 + 16 H 1.0000 0 1.008 6.915037 0.154974 0.632223 + 17 H 1.0000 0 1.008 4.220857 -3.467079 -0.457772 + 18 H 1.0000 0 1.008 0.423530 -2.025082 -3.047236 + 19 H 1.0000 0 1.008 -0.295066 -5.149238 0.185706 + 20 H 1.0000 0 1.008 -0.378914 -2.825594 2.606726 + 21 H 1.0000 0 1.008 -4.929246 -4.487795 -0.024563 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502861692725 0.00000000 0.00000000 + C 2 1 0 1.561242545672 111.84226959 0.00000000 + C 3 2 1 1.509514011105 109.51407258 186.24339161 + C 4 3 2 1.351721703778 123.78794476 127.13212978 + C 5 4 3 1.464067669778 121.03517080 0.67994532 + C 6 5 4 1.351707545360 121.05595857 0.09107119 + C 7 6 5 1.509717164057 123.78279300 359.32841338 + C 8 7 6 1.561375117407 109.50801600 232.49666584 + C 1 2 3 1.348664581052 118.19065578 46.93289630 + H 1 2 3 1.102126732835 120.21157768 226.91410629 + H 2 1 3 1.108849151463 111.96189868 123.23801610 + H 2 1 3 1.115189272189 109.48177669 240.57315143 + H 3 2 1 1.112691531808 105.06308324 71.77210958 + H 4 3 2 1.103349567710 116.14543181 308.27071792 + H 5 4 3 1.101353514886 120.14696157 180.64355133 + H 6 5 4 1.101337484201 118.80363933 180.00705790 + H 7 6 5 1.103363598767 120.06265911 180.44796588 + H 8 7 6 1.112708582030 106.86612803 119.18326776 + H 9 8 7 1.108799422060 109.36968026 298.10906287 + H 9 8 7 1.115269435419 107.78356574 52.92689283 + H 10 1 2 1.102182205540 121.58177648 179.96261526 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839997016411 0.00000000 0.00000000 + C 2 1 0 2.950320839946 111.84226959 0.00000000 + C 3 2 1 2.852568076306 109.51407258 186.24339161 + C 4 3 2 2.554383829417 123.78794476 127.13212978 + C 5 4 3 2.766686937408 121.03517080 0.67994532 + C 6 5 4 2.554357073885 121.05595857 0.09107119 + C 7 6 5 2.852951979747 123.78279300 359.32841338 + C 8 7 6 2.950571364219 109.50801600 232.49666584 + C 1 2 3 2.548606704708 118.19065578 46.93289630 + H 1 2 3 2.082717689932 120.21157768 226.91410629 + H 2 1 3 2.095421220095 111.96189868 123.23801610 + H 2 1 3 2.107402311925 109.48177669 240.57315143 + H 3 2 1 2.102682266650 105.06308324 71.77210958 + H 4 3 2 2.085028512952 116.14543181 308.27071792 + H 5 4 3 2.081256519765 120.14696157 180.64355133 + H 6 5 4 2.081226226162 118.80363933 180.00705790 + H 7 6 5 2.085055027807 120.06265911 180.44796588 + H 8 7 6 2.102714486901 106.86612803 119.18326776 + H 9 8 7 2.095327245143 109.36968026 298.10906287 + H 9 8 7 2.107553798475 107.78356574 52.92689283 + H 10 1 2 2.082822518153 121.58177648 179.96261526 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 200 +Number of shells ... 96 +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 ... 622 + # of shells in Aux-J ... 210 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 4381 +Total number of primitive shell pairs ... 16456 +Primitive shell pairs kept ... 11275 + la=0 lb=0: 1407 shell pairs + la=1 lb=0: 1623 shell pairs + la=1 lb=1: 494 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 304 shell pairs + la=2 lb=2: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.24 + MB left = 4086.76 + MB needed = 0.61 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.618010810371 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.174e-04 +Time for diagonalization ... 0.006 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 ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98066 +Total number of batches ... 1541 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4458 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 25.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.1 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 -387.4354938126666639 0.00e+00 1.65e-04 1.45e-03 8.72e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -387.4355000913591311 -6.28e-06 5.65e-05 3.61e-04 9.24e-05 0.7 + 3 -387.4355006104945005 -5.19e-07 3.11e-05 2.55e-04 3.86e-05 0.5 + 4 -387.4355004938514639 1.17e-07 2.17e-05 1.99e-04 8.17e-05 0.1 + 5 -387.4355006735571578 -1.80e-07 1.18e-05 8.07e-05 1.69e-05 0.2 + 6 -387.4355006499006322 2.37e-08 8.26e-06 5.36e-05 2.41e-05 0.2 + 7 -387.4355006830575121 -3.32e-08 2.86e-06 2.94e-05 6.36e-06 0.1 + 8 -387.4355006834258575 -3.68e-10 2.15e-06 2.16e-05 1.81e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -387.43550068774744 Eh -10542.65595 eV + +Components: +Nuclear Repulsion : 502.61801081037140 Eh 13676.93140 eV +Electronic Energy : -890.05351149811884 Eh -24219.58735 eV +One Electron Energy: -1518.33995246179370 Eh -41316.13058 eV +Two Electron Energy: 628.28644096367486 Eh 17096.54323 eV + +Virial components: +Potential Energy : -770.25920765788942 Eh -20959.81862 eV +Kinetic Energy : 382.82370697014198 Eh 10417.16266 eV +Virial Ratio : 2.01204678193549 + +DFT components: +N(Alpha) : 35.999966223219 electrons +N(Beta) : 35.999966223219 electrons +N(Total) : 71.999932446439 electrons +E(X) : -55.668590937838 Eh +E(C) : -2.384262380256 Eh +E(XC) : -58.052853318094 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.6835e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.1625e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.1499e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.6365e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8147e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.8401e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.024777793 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -387.460278481158 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000535902 -0.000017265 0.000074642 + 2 C : -0.000423880 0.000292267 0.000134809 + 3 C : -0.000097814 0.000241357 -0.000169594 + 4 C : 0.000166072 0.000550698 -0.000059648 + 5 C : 0.000435182 0.000366035 0.000049017 + 6 C : 0.000568726 0.000028797 0.000042282 + 7 C : 0.000497140 -0.000285729 -0.000077201 + 8 C : 0.000091031 -0.000236152 -0.000180631 + 9 C : -0.000107353 -0.000508269 0.000114624 + 10 C : -0.000402213 -0.000356082 0.000066005 + 11 H : -0.000132838 0.000003105 0.000005105 + 12 H : -0.000113911 0.000101592 0.000021909 + 13 H : -0.000122141 0.000070989 0.000092044 + 14 H : -0.000046221 0.000100650 -0.000120953 + 15 H : 0.000019426 0.000155554 -0.000007504 + 16 H : 0.000079744 0.000087668 0.000025478 + 17 H : 0.000118472 -0.000010369 0.000023579 + 18 H : 0.000120411 -0.000099813 -0.000012640 + 19 H : 0.000033389 -0.000100124 -0.000125790 + 20 H : -0.000013489 -0.000152810 0.000015270 + 21 H : -0.000038943 -0.000138997 0.000086571 + 22 H : -0.000094889 -0.000093101 0.000002626 + +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 ... 0.0017142573 +RMS gradient ... 0.0002110105 +MAX gradient ... 0.0005687257 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000020322 -0.000073046 -0.000014041 + 2 C : 0.000020140 0.000064611 -0.000043811 + 3 C : 0.000119085 0.000162971 0.000050696 + 4 C : 0.000033668 -0.000106436 0.000068958 + 5 C : -0.000020939 -0.000204583 -0.000056498 + 6 C : -0.000226659 0.000068323 -0.000050560 + 7 C : 0.000091732 0.000113742 0.000035472 + 8 C : 0.000053420 -0.000030627 0.000145537 + 9 C : -0.000171166 -0.000099611 -0.000084404 + 10 C : 0.000144002 0.000161866 0.000033951 + 11 H : 0.000022172 -0.000011929 0.000033433 + 12 H : 0.000003876 -0.000013359 -0.000079351 + 13 H : -0.000004496 -0.000028529 -0.000002073 + 14 H : -0.000005890 -0.000082771 -0.000038565 + 15 H : 0.000014992 -0.000030010 0.000020846 + 16 H : -0.000038839 0.000033509 0.000000524 + 17 H : -0.000019185 -0.000025791 -0.000011038 + 18 H : -0.000028146 0.000014748 0.000011892 + 19 H : -0.000030132 0.000035316 -0.000036590 + 20 H : 0.000062310 0.000031609 -0.000020583 + 21 H : -0.000000200 0.000008812 -0.000005651 + 22 H : 0.000000578 0.000011187 0.000041856 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002162276 -0.0001125973 -0.0002234405 + +Norm of the Cartesian gradient ... 0.0005948203 +RMS gradient ... 0.0000732173 +MAX gradient ... 0.0002266589 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.361 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.051 sec ( 3.7%) +RI-J Coulomb gradient .... 0.256 sec ( 18.8%) +XC gradient .... 0.999 sec ( 73.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 31.8 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 .... 22 +Number of internal coordinates .... 119 +Current Energy .... -387.460278481 Eh +Current gradient norm .... 0.000594820 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 .... 0.999904774 +Lowest eigenvalues of augmented Hessian: + -0.000002312 0.008368322 0.016294995 0.022017815 0.023732031 +Length of the computed step .... 0.013801441 +The final length of the internal step .... 0.013801441 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0012651760 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0025191345 RMS(Int)= 0.8144060764 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001156 +Previously predicted energy change .... -0.000002708 +Actually observed energy change .... -0.000003636 +Ratio of predicted to observed change .... 1.342954329 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000036365 0.0000050000 YES + RMS gradient 0.0000455169 0.0001000000 YES + MAX gradient 0.0001943147 0.0003000000 YES + RMS step 0.0012651760 0.0020000000 YES + MAX step 0.0038629486 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.07 + Max(Dihed) 0.22 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) 1.5029 -0.000019 -0.0000 1.5028 + 2. B(C 2,C 1) 1.5612 -0.000074 -0.0001 1.5611 + 3. B(C 3,C 2) 1.5095 -0.000162 0.0002 1.5097 + 4. B(C 4,C 3) 1.3517 -0.000154 0.0000 1.3517 + 5. B(C 5,C 4) 1.4641 -0.000180 0.0002 1.4643 + 6. B(C 6,C 5) 1.3517 -0.000194 0.0000 1.3517 + 7. B(C 7,C 2) 1.5744 -0.000062 -0.0002 1.5742 + 8. B(C 7,C 6) 1.5097 -0.000098 -0.0001 1.5096 + 9. B(C 8,C 7) 1.5614 -0.000063 -0.0000 1.5613 + 10. B(C 9,C 8) 1.5026 -0.000121 0.0003 1.5029 + 11. B(C 9,C 0) 1.3487 -0.000074 0.0001 1.3488 + 12. B(H 10,C 0) 1.1021 -0.000029 0.0000 1.1022 + 13. B(H 11,C 1) 1.1088 -0.000004 0.0000 1.1089 + 14. B(H 12,C 1) 1.1152 -0.000001 0.0000 1.1152 + 15. B(H 13,C 2) 1.1127 0.000019 -0.0000 1.1127 + 16. B(H 14,C 3) 1.1033 -0.000031 0.0000 1.1034 + 17. B(H 15,C 4) 1.1014 0.000002 -0.0000 1.1014 + 18. B(H 16,C 5) 1.1013 -0.000018 0.0000 1.1013 + 19. B(H 17,C 6) 1.1034 -0.000026 0.0000 1.1034 + 20. B(H 18,C 7) 1.1127 0.000027 -0.0000 1.1127 + 21. B(H 19,C 8) 1.1088 -0.000006 0.0000 1.1088 + 22. B(H 20,C 8) 1.1153 -0.000006 -0.0000 1.1152 + 23. B(H 21,C 9) 1.1022 -0.000014 -0.0000 1.1021 + 24. A(C 9,C 0,H 10) 121.60 0.000007 0.02 121.62 + 25. A(C 1,C 0,H 10) 120.21 0.000022 0.00 120.22 + 26. A(C 1,C 0,C 9) 118.19 -0.000029 -0.03 118.16 + 27. A(C 2,C 1,H 12) 107.81 -0.000007 0.00 107.81 + 28. A(C 2,C 1,H 11) 109.43 -0.000015 0.02 109.45 + 29. A(H 11,C 1,H 12) 106.07 0.000036 -0.03 106.04 + 30. A(C 0,C 1,H 12) 109.48 -0.000039 0.02 109.50 + 31. A(C 0,C 1,H 11) 111.96 0.000016 0.02 111.98 + 32. A(C 0,C 1,C 2) 111.84 0.000009 -0.04 111.81 + 33. A(C 7,C 2,H 13) 107.05 -0.000074 0.02 107.07 + 34. A(C 3,C 2,H 13) 106.87 0.000077 -0.03 106.84 + 35. A(C 1,C 2,H 13) 105.06 0.000013 0.02 105.08 + 36. A(C 1,C 2,C 3) 109.51 -0.000015 0.02 109.53 + 37. A(C 1,C 2,C 7) 112.48 0.000008 -0.03 112.45 + 38. A(C 3,C 2,C 7) 115.18 -0.000004 0.00 115.18 + 39. A(C 4,C 3,H 14) 120.06 -0.000001 0.01 120.06 + 40. A(C 2,C 3,H 14) 116.15 0.000016 -0.00 116.14 + 41. A(C 2,C 3,C 4) 123.79 -0.000016 -0.00 123.79 + 42. A(C 5,C 4,H 15) 118.82 0.000045 -0.03 118.79 + 43. A(C 3,C 4,H 15) 120.15 -0.000065 0.03 120.18 + 44. A(C 3,C 4,C 5) 121.04 0.000020 -0.00 121.03 + 45. A(C 6,C 5,H 16) 120.14 -0.000051 0.01 120.15 + 46. A(C 4,C 5,H 16) 118.80 0.000006 -0.00 118.80 + 47. A(C 4,C 5,C 6) 121.06 0.000045 -0.01 121.05 + 48. A(C 5,C 6,H 17) 120.06 0.000032 -0.00 120.06 + 49. A(C 7,C 6,H 17) 116.15 -0.000001 -0.01 116.14 + 50. A(C 5,C 6,C 7) 123.78 -0.000032 0.01 123.79 + 51. A(C 6,C 7,C 8) 109.51 -0.000002 0.00 109.51 + 52. A(C 2,C 7,C 8) 112.52 0.000018 -0.04 112.48 + 53. A(C 2,C 7,C 6) 115.16 -0.000013 0.00 115.16 + 54. A(C 8,C 7,H 18) 105.08 0.000017 0.01 105.08 + 55. A(C 6,C 7,H 18) 106.87 0.000026 0.01 106.87 + 56. A(C 2,C 7,H 18) 107.03 -0.000044 0.02 107.05 + 57. A(C 7,C 8,C 9) 111.90 -0.000010 -0.01 111.88 + 58. A(H 19,C 8,H 20) 106.01 0.000003 0.01 106.01 + 59. A(C 9,C 8,H 20) 109.50 -0.000005 0.02 109.53 + 60. A(C 7,C 8,H 20) 107.78 -0.000024 0.00 107.79 + 61. A(C 9,C 8,H 19) 112.02 0.000065 -0.04 111.98 + 62. A(C 7,C 8,H 19) 109.37 -0.000033 0.03 109.40 + 63. A(C 0,C 9,C 8) 118.23 0.000068 -0.07 118.16 + 64. A(C 8,C 9,H 21) 120.19 -0.000033 0.04 120.22 + 65. A(C 0,C 9,H 21) 121.58 -0.000035 0.03 121.62 + 66. D(C 2,C 1,C 0,H 10) -133.09 -0.000032 0.21 -132.88 + 67. D(H 11,C 1,C 0,H 10) -9.85 -0.000032 0.22 -9.63 + 68. D(H 12,C 1,C 0,C 9) -72.49 -0.000006 0.13 -72.36 + 69. D(C 2,C 1,C 0,C 9) 46.93 -0.000035 0.12 47.05 + 70. D(H 11,C 1,C 0,C 9) 170.17 -0.000036 0.14 170.31 + 71. D(C 3,C 2,C 1,H 11) 61.59 0.000034 -0.18 61.40 + 72. D(C 7,C 2,C 1,C 0) -44.33 0.000039 -0.17 -44.50 + 73. D(C 7,C 2,C 1,H 11) -168.98 0.000023 -0.19 -169.17 + 74. D(C 3,C 2,C 1,H 12) -53.35 0.000002 -0.17 -53.52 + 75. D(C 3,C 2,C 1,C 0) -173.76 0.000050 -0.17 -173.92 + 76. D(C 7,C 2,C 1,H 12) 76.08 -0.000009 -0.17 75.91 + 77. D(C 4,C 3,C 2,H 13) -119.56 0.000056 -0.11 -119.68 + 78. D(C 4,C 3,C 2,C 7) -0.81 0.000014 -0.11 -0.92 + 79. D(H 14,C 3,C 2,C 1) -51.73 0.000017 -0.13 -51.86 + 80. D(C 4,C 3,C 2,C 1) 127.13 0.000008 -0.13 127.00 + 81. D(H 14,C 3,C 2,C 7) -179.67 0.000022 -0.11 -179.79 + 82. D(H 15,C 4,C 3,H 14) -0.54 -0.000005 0.02 -0.52 + 83. D(C 5,C 4,C 3,H 14) 179.50 -0.000004 0.04 179.54 + 84. D(C 5,C 4,C 3,C 2) 0.68 0.000005 0.04 0.72 + 85. D(H 15,C 4,C 3,C 2) -179.36 0.000004 0.01 -179.35 + 86. D(H 16,C 5,C 4,H 15) 0.04 -0.000006 0.04 0.08 + 87. D(H 16,C 5,C 4,C 3) -179.99 -0.000006 0.01 -179.98 + 88. D(C 6,C 5,C 4,H 15) -179.87 -0.000010 0.06 -179.81 + 89. D(C 6,C 5,C 4,C 3) 0.09 -0.000011 0.04 0.13 + 90. D(H 17,C 6,C 5,H 16) 0.53 0.000007 -0.02 0.52 + 91. D(C 7,C 6,C 5,C 4) -0.67 -0.000003 -0.03 -0.71 + 92. D(C 7,C 6,C 5,H 16) 179.41 -0.000008 -0.01 179.41 + 93. D(H 17,C 6,C 5,C 4) -179.55 0.000012 -0.05 -179.60 + 94. D(C 6,C 7,C 2,H 13) 118.90 0.000017 0.08 118.98 + 95. D(C 6,C 7,C 2,C 3) 0.24 -0.000025 0.10 0.34 + 96. D(C 6,C 7,C 2,C 1) -126.20 -0.000008 0.10 -126.10 + 97. D(C 8,C 7,C 6,H 17) 51.42 -0.000006 0.02 51.44 + 98. D(C 8,C 7,C 6,C 5) -127.50 0.000008 0.01 -127.49 + 99. D(C 2,C 7,C 6,H 17) 179.39 0.000006 -0.03 179.36 + 100. D(C 2,C 7,C 6,C 5) 0.47 0.000021 -0.04 0.43 + 101. D(C 8,C 7,C 2,H 13) -114.66 0.000019 0.05 -114.61 + 102. D(C 8,C 7,C 2,C 3) 126.69 -0.000022 0.07 126.76 + 103. D(H 18,C 7,C 6,C 5) 119.18 -0.000025 -0.00 119.18 + 104. D(C 8,C 7,C 2,C 1) 0.25 -0.000006 0.07 0.31 + 105. D(H 19,C 8,C 7,H 18) 52.58 0.000043 0.03 52.61 + 106. D(H 19,C 8,C 7,C 6) -61.89 0.000005 0.02 -61.87 + 107. D(H 19,C 8,C 7,C 2) 168.68 0.000010 0.04 168.73 + 108. D(C 9,C 8,C 7,H 18) -72.15 -0.000010 0.07 -72.08 + 109. D(C 9,C 8,C 7,C 6) 173.38 -0.000048 0.06 173.44 + 110. D(C 9,C 8,C 7,C 2) 43.95 -0.000044 0.09 44.04 + 111. D(H 21,C 9,C 8,H 19) 9.97 0.000040 -0.18 9.79 + 112. D(H 21,C 9,C 8,C 7) 133.21 0.000038 -0.18 133.03 + 113. D(C 0,C 9,C 8,H 20) 72.58 0.000006 -0.13 72.45 + 114. D(C 0,C 9,C 8,H 19) -170.11 0.000046 -0.13 -170.24 + 115. D(C 0,C 9,C 8,C 7) -46.86 0.000045 -0.14 -47.00 + 116. D(H 21,C 9,C 0,H 10) -0.02 0.000003 -0.01 -0.03 + 117. D(H 21,C 9,C 0,C 1) 179.96 0.000007 0.07 180.04 + 118. D(C 8,C 9,C 0,H 10) -179.94 -0.000004 -0.06 -180.00 + 119. D(C 8,C 9,C 0,C 1) 0.04 -0.000000 0.02 0.06 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.939 %) +Internal coordinates : 0.000 s ( 1.084 %) +B/P matrices and projection : 0.002 s (39.210 %) +Hessian update/contruction : 0.000 s (11.416 %) +Making the step : 0.001 s (27.071 %) +Converting the step to Cartesian: 0.000 s ( 4.817 %) +Storing new data : 0.000 s ( 1.180 %) +Checking convergence : 0.000 s ( 1.469 %) +Final printing : 0.001 s (12.765 %) +Total time : 0.004 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.449462 -0.245890 0.168706 + C -1.488406 0.889737 0.381353 + C -0.232767 0.766684 -0.538035 + C 0.762823 1.843459 -0.179561 + C 2.059479 1.600374 0.115023 + C 2.597026 0.238558 0.088859 + C 1.812931 -0.814414 -0.233108 + C 0.346520 -0.696656 -0.571932 + C -0.474623 -1.684481 0.315587 + C -1.955313 -1.500457 0.135971 + H -3.525952 -0.045412 0.043225 + H -1.968950 1.875952 0.220062 + H -1.137631 0.887283 1.439949 + H -0.600671 0.996076 -1.562768 + H 0.372707 2.875073 -0.147562 + H 2.732379 2.431219 0.379359 + H 3.658987 0.082470 0.335503 + H 2.233357 -1.834538 -0.241286 + H 0.224236 -1.072003 -1.612240 + H -0.156501 -2.724600 0.100073 + H -0.201658 -1.493551 1.379913 + H -2.608511 -2.374881 -0.017091 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.628813 -0.464665 0.318808 + 1 C 6.0000 0 12.011 -2.812680 1.681359 0.720653 + 2 C 6.0000 0 12.011 -0.439866 1.448822 -1.016740 + 3 C 6.0000 0 12.011 1.441527 3.483633 -0.339321 + 4 C 6.0000 0 12.011 3.891851 3.024268 0.217362 + 5 C 6.0000 0 12.011 4.907668 0.450810 0.167920 + 6 C 6.0000 0 12.011 3.425943 -1.539019 -0.440510 + 7 C 6.0000 0 12.011 0.654828 -1.316489 -1.080796 + 8 C 6.0000 0 12.011 -0.896908 -3.183208 0.596373 + 9 C 6.0000 0 12.011 -3.695006 -2.835454 0.256947 + 10 H 1.0000 0 1.008 -6.663084 -0.085816 0.081684 + 11 H 1.0000 0 1.008 -3.720776 3.545035 0.415857 + 12 H 1.0000 0 1.008 -2.149812 1.676722 2.721110 + 13 H 1.0000 0 1.008 -1.135103 1.882312 -2.953204 + 14 H 1.0000 0 1.008 0.704314 5.433100 -0.278851 + 15 H 1.0000 0 1.008 5.163449 4.594338 0.716885 + 16 H 1.0000 0 1.008 6.914483 0.155845 0.634009 + 17 H 1.0000 0 1.008 4.220434 -3.466775 -0.455964 + 18 H 1.0000 0 1.008 0.423744 -2.025793 -3.046692 + 19 H 1.0000 0 1.008 -0.295743 -5.148748 0.189111 + 20 H 1.0000 0 1.008 -0.381079 -2.822403 2.607658 + 21 H 1.0000 0 1.008 -4.929372 -4.487875 -0.032298 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502829791691 0.00000000 0.00000000 + C 2 1 0 1.561104227072 111.80618319 0.00000000 + C 3 2 1 1.509685283132 109.53394182 186.07633595 + C 4 3 2 1.351734102218 123.78519116 127.00471170 + C 5 4 3 1.464302480098 121.03053688 0.71660682 + C 6 5 4 1.351746049976 121.04866373 0.12997344 + C 7 6 5 1.509645836611 123.78957490 359.29469464 + C 8 7 6 1.561334741657 109.50755613 232.50838259 + C 1 2 3 1.348774978588 118.16553267 47.05609123 + H 1 2 3 1.102164677196 120.21587423 227.12052724 + H 2 1 3 1.108853867895 111.98491119 123.25263832 + H 2 1 3 1.115201387043 109.49961596 240.58225708 + H 3 2 1 1.112677546654 105.08117540 71.62321568 + H 4 3 2 1.103377487590 116.14064591 308.13721857 + H 5 4 3 1.101350748418 120.18042475 180.65438995 + H 6 5 4 1.101343699944 118.80166314 180.01851811 + H 7 6 5 1.103394577473 120.06156071 180.40206119 + H 8 7 6 1.112689940875 106.87466077 119.18191504 + H 9 8 7 1.108826320247 109.39664540 298.12602616 + H 9 8 7 1.115237527819 107.78501918 52.96572495 + H 10 1 2 1.102140337581 121.61494917 180.03655815 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839936732193 0.00000000 0.00000000 + C 2 1 0 2.950059455672 111.80618319 0.00000000 + C 3 2 1 2.852891733532 109.53394182 186.07633595 + C 4 3 2 2.554407259074 123.78519116 127.00471170 + C 5 4 3 2.767130664606 121.03053688 0.71660682 + C 6 5 4 2.554429837064 121.04866373 0.12997344 + C 7 6 5 2.852817190410 123.78957490 359.29469464 + C 8 7 6 2.950495065109 109.50755613 232.50838259 + C 1 2 3 2.548815325817 118.16553267 47.05609123 + H 1 2 3 2.082789394383 120.21587423 227.12052724 + H 2 1 3 2.095430132862 111.98491119 123.25263832 + H 2 1 3 2.107425205681 109.49961596 240.58225708 + H 3 2 1 2.102655838539 105.08117540 71.62321568 + H 4 3 2 2.085081273879 116.14064591 308.13721857 + H 5 4 3 2.081251291900 120.18042475 180.65438995 + H 6 5 4 2.081237972214 118.80166314 180.01851811 + H 7 6 5 2.085113569079 120.06156071 180.40206119 + H 8 7 6 2.102679260224 106.87466077 119.18191504 + H 9 8 7 2.095378075351 109.39664540 298.12602616 + H 9 8 7 2.107493501850 107.78501918 52.96572495 + H 10 1 2 2.082743399177 121.61494917 180.03655815 + +--------------------- +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 +--------------------------------- +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 + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 200 +Number of shells ... 96 +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 ... 622 + # of shells in Aux-J ... 210 + 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 = 96 + => 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 ... 4656 +Shell pairs after pre-screening ... 4381 +Total number of primitive shell pairs ... 16456 +Primitive shell pairs kept ... 11276 + la=0 lb=0: 1407 shell pairs + la=1 lb=0: 1623 shell pairs + la=1 lb=1: 494 shell pairs + la=2 lb=0: 502 shell pairs + la=2 lb=1: 304 shell pairs + la=2 lb=2: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.24 + MB left = 4086.76 + MB needed = 0.61 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.636842455042 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.174e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 98067 +Total number of batches ... 1541 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4458 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 25.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... 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 .... 622 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 72 + Basis Dimension Dim .... 200 + Nuclear Repulsion ENuc .... 502.6368424550 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 12.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -387.4354934575709422 0.00e+00 1.24e-04 8.04e-04 8.68e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -387.4354990621783372 -5.60e-06 5.09e-05 3.07e-04 8.73e-05 0.2 + 3 -387.4354995919849216 -5.30e-07 1.97e-05 1.64e-04 3.76e-05 0.2 + 4 -387.4354994947332216 9.73e-08 1.42e-05 1.25e-04 8.99e-05 0.2 + 5 -387.4354996163842770 -1.22e-07 4.43e-06 3.90e-05 4.71e-06 0.2 + 6 -387.4354996163071974 7.71e-11 2.70e-06 2.48e-05 7.62e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -387.43549961637700 Eh -10542.65592 eV + +Components: +Nuclear Repulsion : 502.63684245504214 Eh 13677.44383 eV +Electronic Energy : -890.07234207141914 Eh -24220.09975 eV +One Electron Energy: -1518.37766666461357 Eh -41317.15683 eV +Two Electron Energy: 628.30532459319443 Eh 17097.05708 eV + +Virial components: +Potential Energy : -770.25837677883942 Eh -20959.79601 eV +Kinetic Energy : 382.82287716246242 Eh 10417.14008 eV +Virial Ratio : 2.01204897285163 + +DFT components: +N(Alpha) : 35.999968259858 electrons +N(Beta) : 35.999968259858 electrons +N(Total) : 71.999936519716 electrons +E(X) : -55.668391537348 Eh +E(C) : -2.384262669477 Eh +E(XC) : -58.052654206825 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.7080e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4805e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6961e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.5520e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.6211e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.8450e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.909255 -269.6445 + 1 2.0000 -9.909106 -269.6405 + 2 2.0000 -9.900566 -269.4081 + 3 2.0000 -9.900472 -269.4055 + 4 2.0000 -9.895319 -269.2653 + 5 2.0000 -9.895258 -269.2636 + 6 2.0000 -9.893299 -269.2103 + 7 2.0000 -9.893275 -269.2097 + 8 2.0000 -9.892065 -269.1768 + 9 2.0000 -9.891645 -269.1654 + 10 2.0000 -0.768774 -20.9194 + 11 2.0000 -0.721167 -19.6240 + 12 2.0000 -0.685628 -18.6569 + 13 2.0000 -0.654822 -17.8186 + 14 2.0000 -0.630908 -17.1679 + 15 2.0000 -0.557057 -15.1583 + 16 2.0000 -0.535312 -14.5666 + 17 2.0000 -0.523443 -14.2436 + 18 2.0000 -0.452903 -12.3241 + 19 2.0000 -0.449449 -12.2301 + 20 2.0000 -0.437023 -11.8920 + 21 2.0000 -0.411839 -11.2067 + 22 2.0000 -0.406152 -11.0520 + 23 2.0000 -0.370133 -10.0718 + 24 2.0000 -0.367830 -10.0092 + 25 2.0000 -0.365004 -9.9323 + 26 2.0000 -0.339303 -9.2329 + 27 2.0000 -0.331699 -9.0260 + 28 2.0000 -0.324352 -8.8261 + 29 2.0000 -0.304573 -8.2879 + 30 2.0000 -0.300940 -8.1890 + 31 2.0000 -0.276353 -7.5199 + 32 2.0000 -0.268791 -7.3142 + 33 2.0000 -0.265514 -7.2250 + 34 2.0000 -0.212832 -5.7914 + 35 2.0000 -0.182168 -4.9570 + 36 0.0000 -0.061146 -1.6639 + 37 0.0000 -0.021217 -0.5774 + 38 0.0000 0.028449 0.7741 + 39 0.0000 0.051519 1.4019 + 40 0.0000 0.057465 1.5637 + 41 0.0000 0.062587 1.7031 + 42 0.0000 0.063818 1.7366 + 43 0.0000 0.068289 1.8582 + 44 0.0000 0.100012 2.7215 + 45 0.0000 0.105235 2.8636 + 46 0.0000 0.113633 3.0921 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.079426 + 1 C : 0.076940 + 2 C : -0.014603 + 3 C : -0.028453 + 4 C : -0.002922 + 5 C : -0.002854 + 6 C : -0.028744 + 7 C : -0.013620 + 8 C : 0.075907 + 9 C : -0.079069 + 10 H : 0.000494 + 11 H : 0.013972 + 12 H : 0.028637 + 13 H : 0.020186 + 14 H : -0.005429 + 15 H : -0.009615 + 16 H : -0.009611 + 17 H : -0.005485 + 18 H : 0.020383 + 19 H : 0.014213 + 20 H : 0.028618 + 21 H : 0.000483 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.194085 s : 3.194085 + pz : 1.005510 p : 2.854048 + px : 0.865788 + py : 0.982750 + dz2 : 0.002274 d : 0.031293 + dxz : 0.002144 + dyz : 0.006245 + dx2y2 : 0.011130 + dxy : 0.009499 + + 1 C s : 2.959033 s : 2.959033 + pz : 1.013511 p : 2.931884 + px : 0.940130 + py : 0.978243 + dz2 : 0.008737 d : 0.032143 + dxz : 0.006224 + dyz : 0.003089 + dx2y2 : 0.006271 + dxy : 0.007823 + + 2 C s : 3.001634 s : 3.001634 + pz : 1.012429 p : 2.974692 + px : 0.970870 + py : 0.991393 + dz2 : 0.008335 d : 0.038276 + dxz : 0.007419 + dyz : 0.005448 + dx2y2 : 0.007956 + dxy : 0.009118 + + 3 C s : 3.200245 s : 3.200245 + pz : 0.990626 p : 2.797008 + px : 0.944563 + py : 0.861820 + dz2 : 0.003061 d : 0.031200 + dxz : 0.006865 + dyz : 0.001923 + dx2y2 : 0.009422 + dxy : 0.009929 + + 4 C s : 3.164029 s : 3.164029 + pz : 1.001288 p : 2.807125 + px : 0.928452 + py : 0.877385 + dz2 : 0.002407 d : 0.031769 + dxz : 0.005066 + dyz : 0.004165 + dx2y2 : 0.008670 + dxy : 0.011462 + + 5 C s : 3.163939 s : 3.163939 + pz : 1.002274 p : 2.807145 + px : 0.847585 + py : 0.957285 + dz2 : 0.002502 d : 0.031771 + dxz : 0.002604 + dyz : 0.006566 + dx2y2 : 0.011434 + dxy : 0.008665 + + 6 C s : 3.200591 s : 3.200591 + pz : 0.990280 p : 2.796959 + px : 0.946234 + py : 0.860445 + dz2 : 0.003147 d : 0.031195 + dxz : 0.005356 + dyz : 0.003368 + dx2y2 : 0.010171 + dxy : 0.009153 + + 7 C s : 3.001757 s : 3.001757 + pz : 1.015040 p : 2.973598 + px : 0.953792 + py : 1.004766 + dz2 : 0.008646 d : 0.038265 + dxz : 0.005686 + dyz : 0.006678 + dx2y2 : 0.009228 + dxy : 0.008027 + + 8 C s : 2.959309 s : 2.959309 + pz : 1.011494 p : 2.932648 + px : 0.956201 + py : 0.964953 + dz2 : 0.008678 d : 0.032136 + dxz : 0.006242 + dyz : 0.003043 + dx2y2 : 0.008039 + dxy : 0.006134 + + 9 C s : 3.193835 s : 3.193835 + pz : 1.005987 p : 2.853945 + px : 0.930497 + py : 0.917462 + dz2 : 0.002199 d : 0.031289 + dxz : 0.004106 + dyz : 0.004369 + dx2y2 : 0.009342 + dxy : 0.011273 + + 10 H s : 0.977185 s : 0.977185 + pz : 0.005234 p : 0.022321 + px : 0.013208 + py : 0.003879 + + 11 H s : 0.964415 s : 0.964415 + pz : 0.004890 p : 0.021614 + px : 0.005696 + py : 0.011028 + + 12 H s : 0.949064 s : 0.949064 + pz : 0.012182 p : 0.022299 + px : 0.005255 + py : 0.004863 + + 13 H s : 0.958559 s : 0.958559 + pz : 0.011626 p : 0.021255 + px : 0.005365 + py : 0.004263 + + 14 H s : 0.982993 s : 0.982993 + pz : 0.005063 p : 0.022436 + px : 0.004968 + py : 0.012405 + + 15 H s : 0.987256 s : 0.987256 + pz : 0.005498 p : 0.022358 + px : 0.007524 + py : 0.009336 + + 16 H s : 0.987252 s : 0.987252 + pz : 0.005423 p : 0.022359 + px : 0.013171 + py : 0.003766 + + 17 H s : 0.983047 s : 0.983047 + pz : 0.005055 p : 0.022438 + px : 0.005175 + py : 0.012208 + + 18 H s : 0.958357 s : 0.958357 + pz : 0.011841 p : 0.021260 + px : 0.004451 + py : 0.004968 + + 19 H s : 0.964174 s : 0.964174 + pz : 0.005050 p : 0.021614 + px : 0.004675 + py : 0.011888 + + 20 H s : 0.949079 s : 0.949079 + pz : 0.012264 p : 0.022303 + px : 0.004881 + py : 0.005158 + + 21 H s : 0.977193 s : 0.977193 + pz : 0.005298 p : 0.022324 + px : 0.006897 + py : 0.010129 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.048145 + 1 C : -0.039998 + 2 C : -0.028387 + 3 C : -0.019450 + 4 C : -0.055260 + 5 C : -0.055254 + 6 C : -0.019488 + 7 C : -0.028354 + 8 C : -0.040071 + 9 C : -0.048190 + 10 H : 0.026054 + 11 H : 0.030328 + 12 H : 0.038763 + 13 H : 0.039343 + 14 H : 0.026990 + 15 H : 0.029797 + 16 H : 0.029794 + 17 H : 0.026979 + 18 H : 0.039372 + 19 H : 0.030370 + 20 H : 0.038751 + 21 H : 0.026054 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.882378 s : 2.882378 + pz : 0.984863 p : 3.081758 + px : 1.028673 + py : 1.068221 + dz2 : 0.005804 d : 0.084009 + dxz : 0.003647 + dyz : 0.013368 + dx2y2 : 0.031278 + dxy : 0.029911 + + 1 C s : 2.849173 s : 2.849173 + pz : 1.046308 p : 3.106738 + px : 1.022361 + py : 1.038069 + dz2 : 0.022494 d : 0.084086 + dxz : 0.017657 + dyz : 0.006275 + dx2y2 : 0.015398 + dxy : 0.022262 + + 2 C s : 2.852775 s : 2.852775 + pz : 1.046571 p : 3.079820 + px : 1.010736 + py : 1.022513 + dz2 : 0.020996 d : 0.095792 + dxz : 0.020156 + dyz : 0.010718 + dx2y2 : 0.019687 + dxy : 0.024235 + + 3 C s : 2.882827 s : 2.882827 + pz : 0.969566 p : 3.052720 + px : 1.060822 + py : 1.022332 + dz2 : 0.007191 d : 0.083902 + dxz : 0.014697 + dyz : 0.004209 + dx2y2 : 0.027492 + dxy : 0.030313 + + 4 C s : 2.872720 s : 2.872720 + pz : 0.997215 p : 3.095594 + px : 1.069732 + py : 1.028647 + dz2 : 0.006009 d : 0.086946 + dxz : 0.011866 + dyz : 0.008961 + dx2y2 : 0.026574 + dxy : 0.033537 + + 5 C s : 2.872712 s : 2.872712 + pz : 0.997748 p : 3.095596 + px : 1.038597 + py : 1.059252 + dz2 : 0.006188 d : 0.086945 + dxz : 0.005825 + dyz : 0.014968 + dx2y2 : 0.033558 + dxy : 0.026407 + + 6 C s : 2.882841 s : 2.882841 + pz : 0.970233 p : 3.052744 + px : 1.028332 + py : 1.054179 + dz2 : 0.007334 d : 0.083904 + dxz : 0.011361 + dyz : 0.007485 + dx2y2 : 0.030877 + dxy : 0.026846 + + 7 C s : 2.852790 s : 2.852790 + pz : 1.047252 p : 3.079802 + px : 1.019944 + py : 1.012606 + dz2 : 0.021968 d : 0.095761 + dxz : 0.013337 + dyz : 0.016022 + dx2y2 : 0.024681 + dxy : 0.019754 + + 8 C s : 2.849189 s : 2.849189 + pz : 1.047790 p : 3.106815 + px : 1.022619 + py : 1.036406 + dz2 : 0.022408 d : 0.084067 + dxz : 0.015242 + dyz : 0.008525 + dx2y2 : 0.022788 + dxy : 0.015104 + + 9 C s : 2.882344 s : 2.882344 + pz : 0.985198 p : 3.081841 + px : 1.024906 + py : 1.071738 + dz2 : 0.005609 d : 0.084005 + dxz : 0.007936 + dyz : 0.009244 + dx2y2 : 0.029523 + dxy : 0.031693 + + 10 H s : 0.906505 s : 0.906505 + pz : 0.015415 p : 0.067441 + px : 0.040062 + py : 0.011965 + + 11 H s : 0.904938 s : 0.904938 + pz : 0.013246 p : 0.064734 + px : 0.017685 + py : 0.033803 + + 12 H s : 0.895799 s : 0.895799 + pz : 0.037843 p : 0.065438 + px : 0.015258 + py : 0.012337 + + 13 H s : 0.894132 s : 0.894132 + pz : 0.036340 p : 0.066525 + px : 0.016313 + py : 0.013872 + + 14 H s : 0.905420 s : 0.905420 + pz : 0.014891 p : 0.067590 + px : 0.014504 + py : 0.038195 + + 15 H s : 0.903910 s : 0.903910 + pz : 0.015931 p : 0.066294 + px : 0.021777 + py : 0.028585 + + 16 H s : 0.903910 s : 0.903910 + pz : 0.015700 p : 0.066296 + px : 0.038829 + py : 0.011767 + + 17 H s : 0.905431 s : 0.905431 + pz : 0.014835 p : 0.067590 + px : 0.016539 + py : 0.036215 + + 18 H s : 0.894101 s : 0.894101 + pz : 0.037013 p : 0.066527 + px : 0.013655 + py : 0.015860 + + 19 H s : 0.904885 s : 0.904885 + pz : 0.013674 p : 0.064745 + px : 0.014401 + py : 0.036670 + + 20 H s : 0.895811 s : 0.895811 + pz : 0.038092 p : 0.065438 + px : 0.014214 + py : 0.013132 + + 21 H s : 0.906503 s : 0.906503 + pz : 0.015605 p : 0.067443 + px : 0.022760 + py : 0.029077 + + + + ***************************** + * 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 6.0794 6.0000 -0.0794 3.9786 3.9786 0.0000 + 1 C 5.9231 6.0000 0.0769 4.0005 4.0005 0.0000 + 2 C 6.0146 6.0000 -0.0146 4.0017 4.0017 0.0000 + 3 C 6.0285 6.0000 -0.0285 3.9166 3.9166 -0.0000 + 4 C 6.0029 6.0000 -0.0029 3.8724 3.8724 -0.0000 + 5 C 6.0029 6.0000 -0.0029 3.8721 3.8721 -0.0000 + 6 C 6.0287 6.0000 -0.0287 3.9164 3.9164 -0.0000 + 7 C 6.0136 6.0000 -0.0136 3.9997 3.9997 0.0000 + 8 C 5.9241 6.0000 0.0759 4.0013 4.0013 0.0000 + 9 C 6.0791 6.0000 -0.0791 3.9784 3.9784 0.0000 + 10 H 0.9995 1.0000 0.0005 0.9812 0.9812 0.0000 + 11 H 0.9860 1.0000 0.0140 0.9794 0.9794 0.0000 + 12 H 0.9714 1.0000 0.0286 0.9826 0.9826 0.0000 + 13 H 0.9798 1.0000 0.0202 0.9690 0.9690 0.0000 + 14 H 1.0054 1.0000 -0.0054 0.9849 0.9849 0.0000 + 15 H 1.0096 1.0000 -0.0096 0.9772 0.9772 -0.0000 + 16 H 1.0096 1.0000 -0.0096 0.9772 0.9772 -0.0000 + 17 H 1.0055 1.0000 -0.0055 0.9849 0.9849 0.0000 + 18 H 0.9796 1.0000 0.0204 0.9689 0.9689 -0.0000 + 19 H 0.9858 1.0000 0.0142 0.9792 0.9792 0.0000 + 20 H 0.9714 1.0000 0.0286 0.9828 0.9828 0.0000 + 21 H 0.9995 1.0000 0.0005 0.9812 0.9812 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0688 B( 0-C , 9-C ) : 1.8722 B( 0-C , 10-H ) : 0.9729 +B( 1-C , 2-C ) : 1.0643 B( 1-C , 11-H ) : 0.9266 B( 1-C , 12-H ) : 0.8918 +B( 2-C , 3-C ) : 1.0067 B( 2-C , 7-C ) : 0.9906 B( 2-C , 13-H ) : 0.8767 +B( 3-C , 4-C ) : 1.7955 B( 3-C , 6-C ) : 0.1157 B( 3-C , 14-H ) : 0.9616 +B( 4-C , 5-C ) : 1.0580 B( 4-C , 15-H ) : 0.9688 B( 5-C , 6-C ) : 1.7954 +B( 5-C , 16-H ) : 0.9687 B( 6-C , 7-C ) : 1.0063 B( 6-C , 17-H ) : 0.9617 +B( 7-C , 8-C ) : 1.0639 B( 7-C , 18-H ) : 0.8766 B( 8-C , 9-C ) : 1.0691 +B( 8-C , 19-H ) : 0.9266 B( 8-C , 20-H ) : 0.8920 B( 9-C , 21-H ) : 0.9729 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.939 sec +Sum of individual times .... 1.709 sec ( 88.1%) + +SCF preparation .... 0.449 sec ( 23.2%) +Fock matrix formation .... 1.047 sec ( 54.0%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.429 sec ( 41.0% of F) + XC integration .... 0.734 sec ( 70.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.196 sec ( 26.7% of XC) + Density eval. .... 0.120 sec ( 16.3% of XC) + XC-Functional eval. .... 0.030 sec ( 4.1% of XC) + XC-Potential eval. .... 0.141 sec ( 19.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.032 sec ( 1.7%) +Total Energy calculation .... 0.037 sec ( 1.9%) +Population analysis .... 0.041 sec ( 2.1%) +Orbital Transformation .... 0.009 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.012 sec ( 0.6%) +SOSCF solution .... 0.081 sec ( 4.2%) +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 13.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.024780401 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -387.460280017294 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 22 +Number of basis functions ... 200 +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 ... 0.153847 0.062424 -0.049878 + +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 : -387.4354996163770011 Eh +Basis : AO + X Y Z +Electronic contribution: 1.731437502 0.704258878 -0.633771229 +Nuclear contribution : -1.834282221 -0.744270032 0.594679148 + ----------------------------------------- +Total Dipole Moment : -0.102844718 -0.040011154 -0.039092081 + ----------------------------------------- +Magnitude (a.u.) : 0.117073137 +Magnitude (Debye) : 0.297576265 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.087891 0.038970 0.028909 +Rotational constants in MHz : 2634.894487 1168.296665 866.674134 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.108336 0.000140 -0.044377 +x,y,z [Debye]: -0.275369 0.000355 -0.112798 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 10.3 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 63.135 sec (= 1.052 min) +Startup calculation ... 10.076 sec (= 0.168 min) 16.0 % +SCF iterations ... 38.803 sec (= 0.647 min) 61.5 % +Property calculations ... 0.575 sec (= 0.010 min) 0.9 % +SCF Gradient evaluation ... 13.642 sec (= 0.227 min) 21.6 % +Geometry relaxation ... 0.039 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 8 seconds 306 msec diff --git a/Butadien/p_{0,18}/orca_sscc.out b/Butadien/p_{0,18}/orca_sscc.out new file mode 100644 index 0000000..006cb5a --- /dev/null +++ b/Butadien/p_{0,18}/orca_sscc.out @@ -0,0 +1,4673 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 14:28:50 2026 + * Host name: algochem-pc1 + * Process ID: 79694 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,18} + *********************************** + + + +*************************************** +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 -2.449462 -0.245890 0.168706 + C -1.488406 0.889737 0.381353 + C -0.232767 0.766684 -0.538035 + C 0.762823 1.843459 -0.179561 + C 2.059479 1.600374 0.115023 + C 2.597026 0.238558 0.088859 + C 1.812931 -0.814414 -0.233108 + C 0.346520 -0.696656 -0.571932 + C -0.474623 -1.684481 0.315587 + C -1.955313 -1.500457 0.135971 + H -3.525952 -0.045412 0.043225 + H -1.968950 1.875952 0.220062 + H -1.137631 0.887283 1.439949 + H -0.600671 0.996076 -1.562768 + H 0.372707 2.875073 -0.147562 + H 2.732379 2.431219 0.379359 + H 3.658987 0.082470 0.335503 + H 2.233357 -1.834538 -0.241286 + H 0.224236 -1.072003 -1.612240 + H -0.156501 -2.724600 0.100073 + H -0.201658 -1.493551 1.379913 + H -2.608511 -2.374881 -0.017091 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.628812 -0.464665 0.318808 + 1 C 6.0000 0 12.011 -2.812680 1.681359 0.720653 + 2 C 6.0000 0 12.011 -0.439866 1.448823 -1.016739 + 3 C 6.0000 0 12.011 1.441527 3.483633 -0.339321 + 4 C 6.0000 0 12.011 3.891851 3.024269 0.217362 + 5 C 6.0000 0 12.011 4.907668 0.450809 0.167919 + 6 C 6.0000 0 12.011 3.425943 -1.539019 -0.440510 + 7 C 6.0000 0 12.011 0.654828 -1.316489 -1.080795 + 8 C 6.0000 0 12.011 -0.896907 -3.183208 0.596373 + 9 C 6.0000 0 12.011 -3.695006 -2.835453 0.256948 + 10 H 1.0000 0 1.008 -6.663084 -0.085816 0.081683 + 11 H 1.0000 0 1.008 -3.720776 3.545036 0.415857 + 12 H 1.0000 0 1.008 -2.149811 1.676722 2.721109 + 13 H 1.0000 0 1.008 -1.135104 1.882311 -2.953204 + 14 H 1.0000 0 1.008 0.704314 5.433101 -0.278852 + 15 H 1.0000 0 1.008 5.163448 4.594338 0.716885 + 16 H 1.0000 0 1.008 6.914483 0.155846 0.634009 + 17 H 1.0000 0 1.008 4.220433 -3.466774 -0.455964 + 18 H 1.0000 0 1.008 0.423745 -2.025792 -3.046692 + 19 H 1.0000 0 1.008 -0.295744 -5.148748 0.189111 + 20 H 1.0000 0 1.008 -0.381078 -2.822402 2.607658 + 21 H 1.0000 0 1.008 -4.929371 -4.487875 -0.032297 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502829353211 0.00000000 0.00000000 + C 2 1 0 1.561103979136 111.80620704 0.00000000 + C 3 2 1 1.509684555595 109.53397024 186.07633488 + C 4 3 2 1.351734749356 123.78520219 127.00471717 + C 5 4 3 1.464303298487 121.03048778 0.71666188 + C 6 5 4 1.351746185827 121.04867792 0.12994447 + C 7 6 5 1.509645610884 123.78955595 359.29467923 + C 8 7 6 1.561334055363 109.50755403 232.50837190 + C 1 2 3 1.348774692792 118.16556483 47.05605604 + H 1 2 3 1.102164974015 120.21589171 227.12052916 + H 2 1 3 1.108854070129 111.98491934 123.25270378 + H 2 1 3 1.115201602383 109.49958933 240.58231158 + H 3 2 1 1.112677744978 105.08112243 71.62320121 + H 4 3 2 1.103377485022 116.14067842 308.13725898 + H 5 4 3 1.101349783185 120.18044171 180.65441205 + H 6 5 4 1.101343675698 118.80158825 180.01851483 + H 7 6 5 1.103393799392 120.06154063 180.40208902 + H 8 7 6 1.112690200338 106.87460550 119.18191812 + H 9 8 7 1.108826147437 109.39669567 298.12604147 + H 9 8 7 1.115237190198 107.78501871 52.96576755 + H 10 1 2 1.102140161152 121.61500176 180.03658299 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839935903588 0.00000000 0.00000000 + C 2 1 0 2.950058987142 111.80620704 0.00000000 + C 3 2 1 2.852890358684 109.53397024 186.07633488 + C 4 3 2 2.554408481988 123.78520219 127.00471717 + C 5 4 3 2.767132211139 121.03048778 0.71666188 + C 6 5 4 2.554430093786 121.04867792 0.12994447 + C 7 6 5 2.852816763847 123.78955595 359.29467923 + C 8 7 6 2.950493768200 109.50755403 232.50837190 + C 1 2 3 2.548814785740 118.16556483 47.05605604 + H 1 2 3 2.082789955288 120.21589171 227.12052916 + H 2 1 3 2.095430515028 111.98491934 123.25270378 + H 2 1 3 2.107425612613 109.49958933 240.58231158 + H 3 2 1 2.102656213317 105.08112243 71.62320121 + H 4 3 2 2.085081269026 116.14067842 308.13725898 + H 5 4 3 2.081249467873 120.18044171 180.65441205 + H 6 5 4 2.081237926396 118.80158825 180.01851483 + H 7 6 5 2.085112098717 120.06154063 180.40208902 + H 8 7 6 2.102679750537 106.87460550 119.18191812 + H 9 8 7 2.095377748788 109.39669567 298.12604147 + H 9 8 7 2.107492863838 107.78501871 52.96576755 + H 10 1 2 2.082743065773 121.61500176 180.03658299 + +--------------------- +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 +--------------------------------- +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 +--------------------------------- +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 +---------------------------------- +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 +--------------------------------- +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 + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 1366 +Number of shells ... 430 +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 ... 6946 + # of shells in Aux-J ... 1598 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 6946 + # of shells in Aux-JK ... 1598 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 6946 + # of shells in Aux-C ... 1598 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 430 + => 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 ... 92665 +Shell pairs after pre-screening ... 64810 +Total number of primitive shell pairs ... 174673 +Primitive shell pairs kept ... 95863 + la=0 lb=0: 9410 shell pairs + la=1 lb=0: 15254 shell pairs + la=1 lb=1: 6281 shell pairs + la=2 lb=0: 9416 shell pairs + la=2 lb=1: 7728 shell pairs + la=2 lb=2: 2401 shell pairs + la=3 lb=0: 4544 shell pairs + la=3 lb=1: 3724 shell pairs + la=3 lb=2: 2292 shell pairs + la=3 lb=3: 588 shell pairs + la=4 lb=0: 1193 shell pairs + la=4 lb=1: 988 shell pairs + la=4 lb=2: 630 shell pairs + la=4 lb=3: 314 shell pairs + la=4 lb=4: 47 shell pairs + +Checking whether 4 symmetric matrices of dimension 1366 fit in memory +:Max Core in MB = 4096.00 + MB in use = 86.06 + MB left = 4009.94 + MB needed = 28.49 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.0 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.9 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.9 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.636858887622 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 2.698e-06 +Time for diagonalization ... 0.458 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.248 sec +Total time needed ... 0.722 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 ... 102574 +Total number of batches ... 1615 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4662 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 10.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 180.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 6946 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 72 + Basis Dimension Dim .... 1366 + Nuclear Repulsion ENuc .... 502.6368588876 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 ( 0.5 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.7 sec) + promolecular density results + # of electrons = 71.993957398 + EX = -54.616728125 + EC = -2.371983097 + EX+EC = -56.988711222 +Transforming the Hamiltonian ... done ( 0.2 sec) +Diagonalizing the Hamiltonian ... done ( 0.4 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 2.3 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 3.6 sec +Maximum memory used throughout the entire GUESS-calculation: 152.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -387.6444228684475206 0.00e+00 7.48e-04 2.57e-02 1.37e-01 0.700 9.3 + 2 -387.7571648590325708 -1.13e-01 6.00e-04 1.63e-02 6.20e-02 0.700 8.7 + ***Turning on AO-DIIS*** + 3 -387.7970953267059144 -3.99e-02 2.81e-04 6.60e-03 1.92e-02 0.700 8.1 + 4 -387.8206614783295549 -2.36e-02 5.21e-04 1.24e-02 9.99e-03 0.000 7.8 + 5 -387.8738851614343162 -5.32e-02 1.34e-04 4.38e-03 5.50e-03 0.000 8.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -387.8744257370271384 -5.41e-04 6.83e-05 2.79e-03 1.46e-03 7.9 + *** Restarting incremental Fock matrix formation *** + 7 -387.8744666082730532 -4.09e-05 9.31e-05 3.49e-03 2.60e-04 9.9 + 8 -387.8744670356539359 -4.27e-07 3.19e-05 1.20e-03 6.76e-04 8.9 + 9 -387.8744700056545867 -2.97e-06 3.73e-05 1.35e-03 3.50e-04 7.1 + 10 -387.8744708306170992 -8.25e-07 4.44e-06 1.42e-04 7.32e-05 6.7 + 11 -387.8744721180832471 -1.29e-06 9.39e-06 3.14e-04 3.73e-05 6.5 + 12 -387.8744721216161793 -3.53e-09 2.78e-06 6.63e-05 2.25e-05 6.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -387.87447186432036 Eh -10554.60096 eV + +Components: +Nuclear Repulsion : 502.63685888762183 Eh 13677.44428 eV +Electronic Energy : -890.51133075194218 Eh -24232.04524 eV +One Electron Energy: -1519.04306081444088 Eh -41335.26313 eV +Two Electron Energy: 628.53173006249870 Eh 17103.21789 eV + +Virial components: +Potential Energy : -773.54592157050365 Eh -21049.25465 eV +Kinetic Energy : 385.67144970618330 Eh 10494.65368 eV +Virial Ratio : 2.00571217330143 + +DFT components: +N(Alpha) : 35.999976136053 electrons +N(Beta) : 35.999976136053 electrons +N(Total) : 71.999952272107 electrons +E(X) : -55.790996823561 Eh +E(C) : -2.366089295099 Eh +E(XC) : -58.157086118660 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.5329e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.6338e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.7760e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4636e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2467e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.7481e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.902643 -269.4646 + 1 2.0000 -9.902558 -269.4623 + 2 2.0000 -9.891973 -269.1743 + 3 2.0000 -9.891922 -269.1729 + 4 2.0000 -9.888032 -269.0670 + 5 2.0000 -9.888018 -269.0667 + 6 2.0000 -9.885740 -269.0047 + 7 2.0000 -9.885524 -268.9988 + 8 2.0000 -9.884676 -268.9757 + 9 2.0000 -9.884074 -268.9593 + 10 2.0000 -0.777695 -21.1621 + 11 2.0000 -0.730984 -19.8911 + 12 2.0000 -0.694969 -18.9111 + 13 2.0000 -0.664636 -18.0857 + 14 2.0000 -0.640722 -17.4349 + 15 2.0000 -0.565775 -15.3955 + 16 2.0000 -0.543164 -14.7803 + 17 2.0000 -0.530719 -14.4416 + 18 2.0000 -0.457066 -12.4374 + 19 2.0000 -0.456741 -12.4286 + 20 2.0000 -0.440958 -11.9991 + 21 2.0000 -0.418454 -11.3867 + 22 2.0000 -0.409393 -11.1401 + 23 2.0000 -0.373028 -10.1506 + 24 2.0000 -0.371136 -10.0991 + 25 2.0000 -0.368091 -10.0163 + 26 2.0000 -0.342736 -9.3263 + 27 2.0000 -0.334850 -9.1117 + 28 2.0000 -0.327470 -8.9109 + 29 2.0000 -0.307788 -8.3753 + 30 2.0000 -0.303937 -8.2706 + 31 2.0000 -0.280376 -7.6294 + 32 2.0000 -0.271447 -7.3864 + 33 2.0000 -0.268118 -7.2958 + 34 2.0000 -0.217484 -5.9180 + 35 2.0000 -0.186626 -5.0784 + 36 0.0000 -0.068541 -1.8651 + 37 0.0000 -0.031051 -0.8449 + 38 0.0000 -0.015374 -0.4184 + 39 0.0000 0.003467 0.0943 + 40 0.0000 0.004195 0.1142 + 41 0.0000 0.006840 0.1861 + 42 0.0000 0.021495 0.5849 + 43 0.0000 0.027881 0.7587 + 44 0.0000 0.031835 0.8663 + 45 0.0000 0.038214 1.0398 + 46 0.0000 0.042491 1.1562 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.132351 + 1 C : -0.212808 + 2 C : 0.017699 + 3 C : -0.173434 + 4 C : -0.090081 + 5 C : -0.088318 + 6 C : -0.173233 + 7 C : 0.016211 + 8 C : -0.213343 + 9 C : -0.128303 + 10 H : 0.087117 + 11 H : 0.102927 + 12 H : 0.131711 + 13 H : 0.086034 + 14 H : 0.082768 + 15 H : 0.099351 + 16 H : 0.098895 + 17 H : 0.082013 + 18 H : 0.085211 + 19 H : 0.103699 + 20 H : 0.131615 + 21 H : 0.086623 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.181051 s : 3.181051 + pz : 0.965770 p : 2.844966 + px : 0.981776 + py : 0.897420 + dz2 : 0.006530 d : 0.097868 + dxz : 0.006861 + dyz : 0.020053 + dx2y2 : 0.040586 + dxy : 0.023837 + f0 : 0.001089 f : 0.007989 + f+1 : 0.000792 + f-1 : 0.000734 + f+2 : 0.000450 + f-2 : 0.001080 + f+3 : 0.001361 + f-3 : 0.002483 + g0 : 0.000016 g : 0.000478 + g+1 : 0.000014 + g-1 : 0.000044 + g+2 : 0.000032 + g-2 : 0.000028 + g+3 : 0.000063 + g-3 : 0.000020 + g+4 : 0.000134 + g-4 : 0.000127 + + 1 C s : 3.261548 s : 3.261548 + pz : 1.001079 p : 2.827225 + px : 0.890049 + py : 0.936097 + dz2 : 0.033698 d : 0.116328 + dxz : 0.021502 + dyz : 0.011231 + dx2y2 : 0.023991 + dxy : 0.025906 + f0 : 0.000944 f : 0.007259 + f+1 : 0.001371 + f-1 : 0.000506 + f+2 : 0.000690 + f-2 : 0.001136 + f+3 : 0.001324 + f-3 : 0.001288 + g0 : 0.000061 g : 0.000448 + g+1 : 0.000088 + g-1 : 0.000025 + g+2 : 0.000031 + g-2 : 0.000043 + g+3 : 0.000044 + g-3 : 0.000021 + g+4 : 0.000057 + g-4 : 0.000078 + + 2 C s : 3.133355 s : 3.133355 + pz : 0.951710 p : 2.686581 + px : 0.861129 + py : 0.873742 + dz2 : 0.034628 d : 0.152906 + dxz : 0.027869 + dyz : 0.025694 + dx2y2 : 0.032782 + dxy : 0.031933 + f0 : 0.001065 f : 0.009019 + f+1 : 0.001467 + f-1 : 0.000758 + f+2 : 0.000988 + f-2 : 0.001366 + f+3 : 0.001351 + f-3 : 0.002024 + g0 : 0.000046 g : 0.000439 + g+1 : 0.000074 + g-1 : 0.000032 + g+2 : 0.000030 + g-2 : 0.000049 + g+3 : 0.000044 + g-3 : 0.000033 + g+4 : 0.000066 + g-4 : 0.000064 + + 3 C s : 3.212071 s : 3.212071 + pz : 0.965550 p : 2.856740 + px : 0.904088 + py : 0.987102 + dz2 : 0.010825 d : 0.096134 + dxz : 0.023358 + dyz : 0.006834 + dx2y2 : 0.028075 + dxy : 0.027042 + f0 : 0.000854 f : 0.008015 + f+1 : 0.001115 + f-1 : 0.000802 + f+2 : 0.000727 + f-2 : 0.000901 + f+3 : 0.001655 + f-3 : 0.001961 + g0 : 0.000030 g : 0.000473 + g+1 : 0.000028 + g-1 : 0.000009 + g+2 : 0.000044 + g-2 : 0.000031 + g+3 : 0.000057 + g-3 : 0.000035 + g+4 : 0.000107 + g-4 : 0.000132 + + 4 C s : 3.172436 s : 3.172436 + pz : 0.960128 p : 2.810830 + px : 0.928273 + py : 0.922429 + dz2 : 0.006771 d : 0.098127 + dxz : 0.015345 + dyz : 0.017101 + dx2y2 : 0.020407 + dxy : 0.038503 + f0 : 0.001116 f : 0.008191 + f+1 : 0.000952 + f-1 : 0.000638 + f+2 : 0.001069 + f-2 : 0.000604 + f+3 : 0.001520 + f-3 : 0.002292 + g0 : 0.000019 g : 0.000497 + g+1 : 0.000027 + g-1 : 0.000027 + g+2 : 0.000044 + g-2 : 0.000022 + g+3 : 0.000073 + g-3 : 0.000031 + g+4 : 0.000133 + g-4 : 0.000121 + + 5 C s : 3.171515 s : 3.171515 + pz : 0.960033 p : 2.810278 + px : 0.969577 + py : 0.880668 + dz2 : 0.007053 d : 0.097841 + dxz : 0.007697 + dyz : 0.024436 + dx2y2 : 0.038073 + dxy : 0.020582 + f0 : 0.001082 f : 0.008186 + f+1 : 0.000740 + f-1 : 0.000905 + f+2 : 0.000635 + f-2 : 0.001035 + f+3 : 0.001410 + f-3 : 0.002379 + g0 : 0.000020 g : 0.000497 + g+1 : 0.000020 + g-1 : 0.000032 + g+2 : 0.000022 + g-2 : 0.000047 + g+3 : 0.000081 + g-3 : 0.000023 + g+4 : 0.000129 + g-4 : 0.000124 + + 6 C s : 3.211239 s : 3.211239 + pz : 0.965247 p : 2.857162 + px : 0.909881 + py : 0.982034 + dz2 : 0.011072 d : 0.096347 + dxz : 0.019900 + dyz : 0.010245 + dx2y2 : 0.028360 + dxy : 0.026769 + f0 : 0.000831 f : 0.008013 + f+1 : 0.001070 + f-1 : 0.000888 + f+2 : 0.000909 + f-2 : 0.000704 + f+3 : 0.001230 + f-3 : 0.002381 + g0 : 0.000031 g : 0.000473 + g+1 : 0.000021 + g-1 : 0.000014 + g+2 : 0.000030 + g-2 : 0.000046 + g+3 : 0.000071 + g-3 : 0.000021 + g+4 : 0.000106 + g-4 : 0.000132 + + 7 C s : 3.135462 s : 3.135462 + pz : 0.957034 p : 2.686745 + px : 0.835703 + py : 0.894008 + dz2 : 0.035850 d : 0.152127 + dxz : 0.023172 + dyz : 0.028149 + dx2y2 : 0.031780 + dxy : 0.033176 + f0 : 0.001097 f : 0.009016 + f+1 : 0.000998 + f-1 : 0.001169 + f+2 : 0.001356 + f-2 : 0.000966 + f+3 : 0.001295 + f-3 : 0.002135 + g0 : 0.000051 g : 0.000440 + g+1 : 0.000040 + g-1 : 0.000067 + g+2 : 0.000045 + g-2 : 0.000028 + g+3 : 0.000049 + g-3 : 0.000025 + g+4 : 0.000067 + g-4 : 0.000066 + + 8 C s : 3.260798 s : 3.260798 + pz : 1.004113 p : 2.828463 + px : 0.890871 + py : 0.933478 + dz2 : 0.033280 d : 0.116378 + dxz : 0.023467 + dyz : 0.009697 + dx2y2 : 0.027114 + dxy : 0.022821 + f0 : 0.000988 f : 0.007256 + f+1 : 0.000962 + f-1 : 0.000823 + f+2 : 0.001118 + f-2 : 0.000710 + f+3 : 0.001103 + f-3 : 0.001552 + g0 : 0.000062 g : 0.000448 + g+1 : 0.000065 + g-1 : 0.000051 + g+2 : 0.000040 + g-2 : 0.000028 + g+3 : 0.000041 + g-3 : 0.000026 + g+4 : 0.000059 + g-4 : 0.000076 + + 9 C s : 3.178843 s : 3.178843 + pz : 0.966155 p : 2.843598 + px : 0.916414 + py : 0.961028 + dz2 : 0.006101 d : 0.097415 + dxz : 0.015254 + dyz : 0.012025 + dx2y2 : 0.023256 + dxy : 0.040779 + f0 : 0.001107 f : 0.007971 + f+1 : 0.000805 + f-1 : 0.000684 + f+2 : 0.001130 + f-2 : 0.000400 + f+3 : 0.001485 + f-3 : 0.002360 + g0 : 0.000015 g : 0.000477 + g+1 : 0.000024 + g-1 : 0.000036 + g+2 : 0.000028 + g-2 : 0.000031 + g+3 : 0.000069 + g-3 : 0.000014 + g+4 : 0.000138 + g-4 : 0.000123 + + 10 H s : 0.864862 s : 0.864862 + pz : 0.018764 p : 0.044218 + px : 0.014365 + py : 0.011089 + dz2 : 0.000265 d : 0.003775 + dxz : 0.001324 + dyz : 0.000136 + dx2y2 : 0.000661 + dxy : 0.001388 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000003 + f+3 : 0.000004 + f-3 : 0.000007 + + 11 H s : 0.855191 s : 0.855191 + pz : 0.014158 p : 0.037783 + px : 0.013075 + py : 0.010550 + dz2 : 0.000314 d : 0.004062 + dxz : 0.000458 + dyz : 0.001220 + dx2y2 : 0.001146 + dxy : 0.000925 + f0 : 0.000005 f : 0.000038 + f+1 : 0.000002 + f-1 : 0.000004 + f+2 : 0.000003 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000013 + + 12 H s : 0.821514 s : 0.821514 + pz : 0.012524 p : 0.042577 + px : 0.014387 + py : 0.015666 + dz2 : 0.000803 d : 0.004160 + dxz : 0.001332 + dyz : 0.001445 + dx2y2 : 0.000157 + dxy : 0.000424 + f0 : 0.000008 f : 0.000037 + f+1 : 0.000009 + f-1 : 0.000011 + f+2 : 0.000002 + f-2 : 0.000006 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.856553 s : 0.856553 + pz : 0.017845 p : 0.052752 + px : 0.018103 + py : 0.016804 + dz2 : 0.000991 d : 0.004620 + dxz : 0.001426 + dyz : 0.001396 + dx2y2 : 0.000321 + dxy : 0.000486 + f0 : 0.000011 f : 0.000041 + f+1 : 0.000009 + f-1 : 0.000008 + f+2 : 0.000005 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000000 + + 14 H s : 0.868570 s : 0.868570 + pz : 0.017882 p : 0.044849 + px : 0.012414 + py : 0.014553 + dz2 : 0.000222 d : 0.003785 + dxz : 0.000305 + dyz : 0.001217 + dx2y2 : 0.000945 + dxy : 0.001096 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000000 + f+2 : 0.000004 + f-2 : 0.000006 + f+3 : 0.000003 + f-3 : 0.000008 + + 15 H s : 0.853517 s : 0.853517 + pz : 0.018022 p : 0.043382 + px : 0.012251 + py : 0.013109 + dz2 : 0.000421 d : 0.003723 + dxz : 0.000643 + dyz : 0.000707 + dx2y2 : 0.001414 + dxy : 0.000539 + f0 : 0.000003 f : 0.000027 + f+1 : 0.000003 + f-1 : 0.000003 + f+2 : 0.000002 + f-2 : 0.000006 + f+3 : 0.000003 + f-3 : 0.000007 + + 16 H s : 0.853903 s : 0.853903 + pz : 0.017991 p : 0.043448 + px : 0.013995 + py : 0.011462 + dz2 : 0.000403 d : 0.003728 + dxz : 0.001250 + dyz : 0.000112 + dx2y2 : 0.000571 + dxy : 0.001393 + f0 : 0.000003 f : 0.000027 + f+1 : 0.000006 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000008 + + 17 H s : 0.869137 s : 0.869137 + pz : 0.017895 p : 0.045024 + px : 0.012663 + py : 0.014466 + dz2 : 0.000227 d : 0.003798 + dxz : 0.000194 + dyz : 0.001326 + dx2y2 : 0.001029 + dxy : 0.001021 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000003 + f-3 : 0.000009 + + 18 H s : 0.857262 s : 0.857262 + pz : 0.017966 p : 0.052870 + px : 0.018134 + py : 0.016771 + dz2 : 0.000916 d : 0.004616 + dxz : 0.001630 + dyz : 0.001344 + dx2y2 : 0.000470 + dxy : 0.000257 + f0 : 0.000011 f : 0.000041 + f+1 : 0.000012 + f-1 : 0.000008 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : 0.000001 + + 19 H s : 0.854537 s : 0.854537 + pz : 0.014017 p : 0.037678 + px : 0.013691 + py : 0.009969 + dz2 : 0.000393 d : 0.004049 + dxz : 0.000162 + dyz : 0.001438 + dx2y2 : 0.000831 + dxy : 0.001224 + f0 : 0.000004 f : 0.000038 + f+1 : 0.000001 + f-1 : 0.000006 + f+2 : 0.000007 + f-2 : 0.000002 + f+3 : 0.000007 + f-3 : 0.000010 + + 20 H s : 0.821670 s : 0.821670 + pz : 0.012484 p : 0.042512 + px : 0.014366 + py : 0.015662 + dz2 : 0.000775 d : 0.004166 + dxz : 0.001294 + dyz : 0.001547 + dx2y2 : 0.000412 + dxy : 0.000138 + f0 : 0.000008 f : 0.000037 + f+1 : 0.000009 + f-1 : 0.000013 + f+2 : 0.000006 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 21 H s : 0.865299 s : 0.865299 + pz : 0.018723 p : 0.044270 + px : 0.012910 + py : 0.012638 + dz2 : 0.000289 d : 0.003779 + dxz : 0.000427 + dyz : 0.001016 + dx2y2 : 0.001432 + dxy : 0.000615 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000009 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.103882 + 1 C : 0.134771 + 2 C : 0.014567 + 3 C : 0.115360 + 4 C : 0.073471 + 5 C : 0.073450 + 6 C : 0.115329 + 7 C : 0.014816 + 8 C : 0.134769 + 9 C : 0.103924 + 10 H : -0.094196 + 11 H : -0.062664 + 12 H : -0.055668 + 13 H : -0.057166 + 14 H : -0.083739 + 15 H : -0.088636 + 16 H : -0.088654 + 17 H : -0.083695 + 18 H : -0.057192 + 19 H : -0.062728 + 20 H : -0.055786 + 21 H : -0.094213 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.605172 s : 2.605172 + pz : 0.784709 p : 2.723687 + px : 0.947487 + py : 0.991490 + dz2 : 0.042949 d : 0.515014 + dxz : 0.031248 + dyz : 0.095307 + dx2y2 : 0.191566 + dxy : 0.153944 + f0 : 0.002683 f : 0.049788 + f+1 : 0.003580 + f-1 : 0.003975 + f+2 : 0.003885 + f-2 : 0.008142 + f+3 : 0.009913 + f-3 : 0.017611 + g0 : 0.000118 g : 0.002458 + g+1 : 0.000148 + g-1 : 0.000428 + g+2 : 0.000291 + g-2 : 0.000367 + g+3 : 0.000116 + g-3 : 0.000059 + g+4 : 0.000571 + g-4 : 0.000359 + + 1 C s : 2.537525 s : 2.537525 + pz : 0.905378 p : 2.724730 + px : 0.895093 + py : 0.924259 + dz2 : 0.139388 d : 0.548255 + dxz : 0.102620 + dyz : 0.051907 + dx2y2 : 0.118298 + dxy : 0.136042 + f0 : 0.006530 f : 0.053274 + f+1 : 0.008731 + f-1 : 0.004472 + f+2 : 0.006842 + f-2 : 0.008350 + f+3 : 0.009328 + f-3 : 0.009021 + g0 : 0.000075 g : 0.001445 + g+1 : 0.000219 + g-1 : 0.000100 + g+2 : 0.000157 + g-2 : 0.000113 + g+3 : 0.000171 + g-3 : 0.000178 + g+4 : 0.000108 + g-4 : 0.000324 + + 2 C s : 2.543356 s : 2.543356 + pz : 0.918277 p : 2.711357 + px : 0.891279 + py : 0.901801 + dz2 : 0.136519 d : 0.662024 + dxz : 0.116348 + dyz : 0.098498 + dx2y2 : 0.149382 + dxy : 0.161278 + f0 : 0.007656 f : 0.066760 + f+1 : 0.009574 + f-1 : 0.006784 + f+2 : 0.008799 + f-2 : 0.009587 + f+3 : 0.010434 + f-3 : 0.013926 + g0 : 0.000105 g : 0.001937 + g+1 : 0.000229 + g-1 : 0.000170 + g+2 : 0.000138 + g-2 : 0.000195 + g+3 : 0.000214 + g-3 : 0.000257 + g+4 : 0.000310 + g-4 : 0.000319 + + 3 C s : 2.601254 s : 2.601254 + pz : 0.783253 p : 2.708752 + px : 0.993148 + py : 0.932350 + dz2 : 0.055382 d : 0.524220 + dxz : 0.105375 + dyz : 0.034085 + dx2y2 : 0.157181 + dxy : 0.172197 + f0 : 0.002584 f : 0.047930 + f+1 : 0.004694 + f-1 : 0.003850 + f+2 : 0.005562 + f-2 : 0.005971 + f+3 : 0.010753 + f-3 : 0.014515 + g0 : 0.000269 g : 0.002484 + g+1 : 0.000282 + g-1 : 0.000138 + g+2 : 0.000292 + g-2 : 0.000306 + g+3 : 0.000180 + g-3 : 0.000199 + g+4 : 0.000288 + g-4 : 0.000529 + + 4 C s : 2.604547 s : 2.604547 + pz : 0.805919 p : 2.748744 + px : 0.996584 + py : 0.946240 + dz2 : 0.040404 d : 0.520774 + dxz : 0.067587 + dyz : 0.071978 + dx2y2 : 0.138677 + dxy : 0.202128 + f0 : 0.003375 f : 0.049937 + f+1 : 0.003828 + f-1 : 0.002926 + f+2 : 0.008883 + f-2 : 0.003803 + f+3 : 0.010569 + f-3 : 0.016554 + g0 : 0.000201 g : 0.002527 + g+1 : 0.000273 + g-1 : 0.000269 + g+2 : 0.000328 + g-2 : 0.000203 + g+3 : 0.000218 + g-3 : 0.000133 + g+4 : 0.000541 + g-4 : 0.000361 + + 5 C s : 2.604533 s : 2.604533 + pz : 0.806754 p : 2.748748 + px : 0.956288 + py : 0.985706 + dz2 : 0.041523 d : 0.520803 + dxz : 0.033037 + dyz : 0.106142 + dx2y2 : 0.201274 + dxy : 0.138828 + f0 : 0.003329 f : 0.049938 + f+1 : 0.002399 + f-1 : 0.004409 + f+2 : 0.004182 + f-2 : 0.008640 + f+3 : 0.009729 + f-3 : 0.017251 + g0 : 0.000218 g : 0.002527 + g+1 : 0.000169 + g-1 : 0.000354 + g+2 : 0.000200 + g-2 : 0.000326 + g+3 : 0.000211 + g-3 : 0.000161 + g+4 : 0.000486 + g-4 : 0.000401 + + 6 C s : 2.601231 s : 2.601231 + pz : 0.784421 p : 2.708729 + px : 0.937716 + py : 0.986592 + dz2 : 0.055968 d : 0.524291 + dxz : 0.097071 + dyz : 0.042294 + dx2y2 : 0.176889 + dxy : 0.152068 + f0 : 0.002600 f : 0.047936 + f+1 : 0.004712 + f-1 : 0.003775 + f+2 : 0.006030 + f-2 : 0.005646 + f+3 : 0.008985 + f-3 : 0.016189 + g0 : 0.000288 g : 0.002484 + g+1 : 0.000192 + g-1 : 0.000211 + g+2 : 0.000295 + g-2 : 0.000295 + g+3 : 0.000216 + g-3 : 0.000181 + g+4 : 0.000257 + g-4 : 0.000549 + + 7 C s : 2.543374 s : 2.543374 + pz : 0.919242 p : 2.711331 + px : 0.908201 + py : 0.883887 + dz2 : 0.139833 d : 0.661793 + dxz : 0.097587 + dyz : 0.110721 + dx2y2 : 0.163512 + dxy : 0.150138 + f0 : 0.007811 f : 0.066750 + f+1 : 0.007525 + f-1 : 0.008349 + f+2 : 0.009573 + f-2 : 0.008816 + f+3 : 0.010215 + f-3 : 0.014460 + g0 : 0.000107 g : 0.001937 + g+1 : 0.000156 + g-1 : 0.000236 + g+2 : 0.000179 + g-2 : 0.000153 + g+3 : 0.000269 + g-3 : 0.000198 + g+4 : 0.000310 + g-4 : 0.000329 + + 8 C s : 2.537532 s : 2.537532 + pz : 0.907021 p : 2.724838 + px : 0.907179 + py : 0.910638 + dz2 : 0.137965 d : 0.548156 + dxz : 0.105565 + dyz : 0.048698 + dx2y2 : 0.140519 + dxy : 0.115409 + f0 : 0.006713 f : 0.053260 + f+1 : 0.007336 + f-1 : 0.005343 + f+2 : 0.008283 + f-2 : 0.006940 + f+3 : 0.007751 + f-3 : 0.010893 + g0 : 0.000073 g : 0.001444 + g+1 : 0.000224 + g-1 : 0.000096 + g+2 : 0.000097 + g-2 : 0.000164 + g+3 : 0.000169 + g-3 : 0.000177 + g+4 : 0.000133 + g-4 : 0.000311 + + 9 C s : 2.605168 s : 2.605168 + pz : 0.785230 p : 2.723774 + px : 0.928961 + py : 1.009583 + dz2 : 0.041182 d : 0.514900 + dxz : 0.079259 + dyz : 0.049084 + dx2y2 : 0.149991 + dxy : 0.195384 + f0 : 0.002792 f : 0.049776 + f+1 : 0.004036 + f-1 : 0.003326 + f+2 : 0.008734 + f-2 : 0.003337 + f+3 : 0.010303 + f-3 : 0.017249 + g0 : 0.000109 g : 0.002457 + g+1 : 0.000225 + g-1 : 0.000364 + g+2 : 0.000368 + g-2 : 0.000285 + g+3 : 0.000134 + g-3 : 0.000039 + g+4 : 0.000605 + g-4 : 0.000328 + + 10 H s : 0.802680 s : 0.802680 + pz : 0.068525 p : 0.231207 + px : 0.109459 + py : 0.053223 + dz2 : 0.004679 d : 0.058680 + dxz : 0.018168 + dyz : 0.001210 + dx2y2 : 0.014240 + dxy : 0.020382 + f0 : 0.000194 f : 0.001630 + f+1 : 0.000173 + f-1 : 0.000038 + f+2 : 0.000285 + f-2 : 0.000085 + f+3 : 0.000368 + f-3 : 0.000487 + + 11 H s : 0.771869 s : 0.771869 + pz : 0.063857 p : 0.227432 + px : 0.064676 + py : 0.098898 + dz2 : 0.005976 d : 0.061701 + dxz : 0.005240 + dyz : 0.016123 + dx2y2 : 0.017717 + dxy : 0.016645 + f0 : 0.000181 f : 0.001663 + f+1 : 0.000076 + f-1 : 0.000217 + f+2 : 0.000113 + f-2 : 0.000252 + f+3 : 0.000290 + f-3 : 0.000535 + + 12 H s : 0.756378 s : 0.756378 + pz : 0.108245 p : 0.235220 + px : 0.066835 + py : 0.060141 + dz2 : 0.018970 d : 0.062427 + dxz : 0.019071 + dyz : 0.019080 + dx2y2 : 0.001554 + dxy : 0.003752 + f0 : 0.000523 f : 0.001643 + f+1 : 0.000422 + f-1 : 0.000417 + f+2 : 0.000084 + f-2 : 0.000183 + f+3 : 0.000004 + f-3 : 0.000011 + + 13 H s : 0.755340 s : 0.755340 + pz : 0.107772 p : 0.235080 + px : 0.067378 + py : 0.059931 + dz2 : 0.019774 d : 0.065036 + dxz : 0.019809 + dyz : 0.017986 + dx2y2 : 0.003211 + dxy : 0.004256 + f0 : 0.000524 f : 0.001709 + f+1 : 0.000413 + f-1 : 0.000357 + f+2 : 0.000176 + f-2 : 0.000208 + f+3 : 0.000019 + f-3 : 0.000012 + + 14 H s : 0.791950 s : 0.791950 + pz : 0.065679 p : 0.230759 + px : 0.059357 + py : 0.105723 + dz2 : 0.004433 d : 0.059389 + dxz : 0.003042 + dyz : 0.016460 + dx2y2 : 0.017359 + dxy : 0.018095 + f0 : 0.000210 f : 0.001640 + f+1 : 0.000051 + f-1 : 0.000140 + f+2 : 0.000182 + f-2 : 0.000183 + f+3 : 0.000340 + f-3 : 0.000534 + + 15 H s : 0.798408 s : 0.798408 + pz : 0.069092 p : 0.229608 + px : 0.074015 + py : 0.086502 + dz2 : 0.006209 d : 0.058985 + dxz : 0.008439 + dyz : 0.010663 + dx2y2 : 0.020463 + dxy : 0.013211 + f0 : 0.000138 f : 0.001636 + f+1 : 0.000130 + f-1 : 0.000174 + f+2 : 0.000092 + f-2 : 0.000304 + f+3 : 0.000324 + f-3 : 0.000474 + + 16 H s : 0.798396 s : 0.798396 + pz : 0.068622 p : 0.229631 + px : 0.108482 + py : 0.052528 + dz2 : 0.006013 d : 0.058992 + dxz : 0.017753 + dyz : 0.001357 + dx2y2 : 0.013584 + dxy : 0.020286 + f0 : 0.000144 f : 0.001636 + f+1 : 0.000267 + f-1 : 0.000027 + f+2 : 0.000301 + f-2 : 0.000088 + f+3 : 0.000313 + f-3 : 0.000495 + + 17 H s : 0.791911 s : 0.791911 + pz : 0.065527 p : 0.230755 + px : 0.060299 + py : 0.104929 + dz2 : 0.004460 d : 0.059390 + dxz : 0.002428 + dyz : 0.017021 + dx2y2 : 0.017531 + dxy : 0.017950 + f0 : 0.000209 f : 0.001640 + f+1 : 0.000057 + f-1 : 0.000136 + f+2 : 0.000205 + f-2 : 0.000157 + f+3 : 0.000338 + f-3 : 0.000538 + + 18 H s : 0.755381 s : 0.755381 + pz : 0.109187 p : 0.235082 + px : 0.061446 + py : 0.064449 + dz2 : 0.019652 d : 0.065021 + dxz : 0.020203 + dyz : 0.018757 + dx2y2 : 0.003916 + dxy : 0.002492 + f0 : 0.000526 f : 0.001709 + f+1 : 0.000433 + f-1 : 0.000392 + f+2 : 0.000196 + f-2 : 0.000139 + f+3 : 0.000007 + f-3 : 0.000016 + + 19 H s : 0.771837 s : 0.771837 + pz : 0.064829 p : 0.227506 + px : 0.060262 + py : 0.102415 + dz2 : 0.006832 d : 0.061722 + dxz : 0.001832 + dyz : 0.019037 + dx2y2 : 0.015890 + dxy : 0.018132 + f0 : 0.000158 f : 0.001663 + f+1 : 0.000051 + f-1 : 0.000285 + f+2 : 0.000262 + f-2 : 0.000102 + f+3 : 0.000350 + f-3 : 0.000457 + + 20 H s : 0.756401 s : 0.756401 + pz : 0.108964 p : 0.235309 + px : 0.063244 + py : 0.063101 + dz2 : 0.018712 d : 0.062434 + dxz : 0.018999 + dyz : 0.019856 + dx2y2 : 0.003578 + dxy : 0.001288 + f0 : 0.000510 f : 0.001642 + f+1 : 0.000423 + f-1 : 0.000450 + f+2 : 0.000173 + f-2 : 0.000073 + f+3 : 0.000007 + f-3 : 0.000005 + + 21 H s : 0.802687 s : 0.802687 + pz : 0.068916 p : 0.231213 + px : 0.073815 + py : 0.088482 + dz2 : 0.004885 d : 0.058683 + dxz : 0.006481 + dyz : 0.012866 + dx2y2 : 0.020653 + dxy : 0.013798 + f0 : 0.000185 f : 0.001630 + f+1 : 0.000088 + f-1 : 0.000137 + f+2 : 0.000074 + f-2 : 0.000300 + f+3 : 0.000308 + f-3 : 0.000539 + + + + ***************************** + * 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 6.1324 6.0000 -0.1324 3.9402 3.9402 0.0000 + 1 C 6.2128 6.0000 -0.2128 3.8757 3.8757 -0.0000 + 2 C 5.9823 6.0000 0.0177 3.8252 3.8252 -0.0000 + 3 C 6.1734 6.0000 -0.1734 3.9397 3.9397 -0.0000 + 4 C 6.0901 6.0000 -0.0901 3.9384 3.9384 0.0000 + 5 C 6.0883 6.0000 -0.0883 3.9381 3.9381 0.0000 + 6 C 6.1732 6.0000 -0.1732 3.9402 3.9402 -0.0000 + 7 C 5.9838 6.0000 0.0162 3.8278 3.8278 -0.0000 + 8 C 6.2133 6.0000 -0.2133 3.8763 3.8763 -0.0000 + 9 C 6.1283 6.0000 -0.1283 3.9386 3.9386 -0.0000 + 10 H 0.9129 1.0000 0.0871 1.0343 1.0343 0.0000 + 11 H 0.8971 1.0000 0.1029 1.0019 1.0019 -0.0000 + 12 H 0.8683 1.0000 0.1317 1.0131 1.0131 -0.0000 + 13 H 0.9140 1.0000 0.0860 1.0664 1.0664 -0.0000 + 14 H 0.9172 1.0000 0.0828 1.0424 1.0424 0.0000 + 15 H 0.9006 1.0000 0.0994 1.0226 1.0226 -0.0000 + 16 H 0.9011 1.0000 0.0989 1.0228 1.0228 -0.0000 + 17 H 0.9180 1.0000 0.0820 1.0429 1.0429 -0.0000 + 18 H 0.9148 1.0000 0.0852 1.0669 1.0669 0.0000 + 19 H 0.8963 1.0000 0.1037 1.0014 1.0014 -0.0000 + 20 H 0.8684 1.0000 0.1316 1.0129 1.0129 -0.0000 + 21 H 0.9134 1.0000 0.0866 1.0345 1.0345 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0192 B( 0-C , 9-C ) : 1.8311 B( 0-C , 10-H ) : 0.9884 +B( 1-C , 2-C ) : 0.8743 B( 1-C , 11-H ) : 0.9734 B( 1-C , 12-H ) : 0.9515 +B( 2-C , 3-C ) : 0.9638 B( 2-C , 7-C ) : 0.9298 B( 2-C , 13-H ) : 0.9801 +B( 3-C , 4-C ) : 1.7847 B( 3-C , 14-H ) : 0.9974 B( 4-C , 5-C ) : 1.1052 +B( 4-C , 15-H ) : 0.9870 B( 5-C , 6-C ) : 1.7843 B( 5-C , 16-H ) : 0.9873 +B( 6-C , 7-C ) : 0.9647 B( 6-C , 17-H ) : 0.9978 B( 7-C , 8-C ) : 0.8744 +B( 7-C , 18-H ) : 0.9799 B( 8-C , 9-C ) : 1.0194 B( 8-C , 19-H ) : 0.9731 +B( 8-C , 20-H ) : 0.9517 B( 9-C , 21-H ) : 0.9884 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 43 sec + +Total time .... 103.528 sec +Sum of individual times .... 97.863 sec ( 94.5%) + +SCF preparation .... 1.358 sec ( 1.3%) +Fock matrix formation .... 86.479 sec ( 83.5%) + Startup .... 0.307 sec ( 0.4% of F) + Split-RI-J .... 69.095 sec ( 79.9% of F) + XC integration .... 21.519 sec ( 24.9% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.168 sec ( 10.1% of XC) + Density eval. .... 7.213 sec ( 33.5% of XC) + XC-Functional eval. .... 0.065 sec ( 0.3% of XC) + XC-Potential eval. .... 10.678 sec ( 49.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.917 sec ( 0.9%) +Total Energy calculation .... 0.376 sec ( 0.4%) +Population analysis .... 0.370 sec ( 0.4%) +Orbital Transformation .... 1.107 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 4.483 sec ( 4.3%) +SOSCF solution .... 2.773 sec ( 2.7%) +Finished LeanSCF after 103.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 196.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 22 +Number of basis functions ... 1366 +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 ( 12 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 12 nuclei) +Geometric perturbations ... NO ( 22 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.1538, 0.0624, -0.0499) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 5.4 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 6.1 sec) + +Property integrals calculated in 11.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 200.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -387.874471864320 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 22 +Number of basis functions ... 1366 +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 ... 0.153847 0.062425 -0.049878 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 66 perturbations) +Nucleus-orbit perturbations ... YES ( 30 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 70 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 30 +Total number of triplet perturbations ... 70 +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 ... 1366 +Dimension of the CPSCF-problem ... 47880 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 30 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.4920e-17 ( 2.3 sec 30/ 30 done) + +CP-SCF equations solved in 2.3 sec +Response densities calculated in 1.8 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1366 +Dimension of the CPSCF-problem ... 47880 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 70 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 7.2369e-01 ( 34.0 sec 0/ 70 done) + ITERATION 1: ||err||_max = 1.0693e-01 ( 24.4 sec 0/ 70 done) + ITERATION 2: ||err||_max = 3.3206e-02 ( 24.3 sec 0/ 70 done) + ITERATION 3: ||err||_max = 5.2117e-03 ( 23.9 sec 0/ 70 done) + ITERATION 4: ||err||_max = 8.5229e-04 ( 23.9 sec 44/ 70 done) + ITERATION 5: ||err||_max = 1.3868e-04 ( 8.9 sec 68/ 70 done) + ITERATION 6: ||err||_max = 2.0731e-05 ( 0.8 sec 70/ 70 done) + +CP-SCF equations solved in 140.2 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 2167.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 22 +Number of basis functions ... 1366 +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 ... 0.153847 0.062425 -0.049878 + +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 ( 12 nuclei, 54 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 : -387.8744718643203555 Eh +Basis : AO + X Y Z +Electronic contribution: 1.714422048 0.697698714 -0.650170717 +Nuclear contribution : -1.834283266 -0.744270176 0.594678322 + ----------------------------------------- +Total Dipole Moment : -0.119861218 -0.046571462 -0.055492394 + ----------------------------------------- +Magnitude (a.u.) : 0.140053628 +Magnitude (Debye) : 0.355988030 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.087891 0.038970 0.028909 +Rotational constants in MHz : 2634.894392 1168.296815 866.674158 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.125760 0.000318 -0.061638 +x,y,z [Debye]: -0.319657 0.000807 -0.156672 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 54 + ---- + Number of nuclear pairs to calculate DSO terms: 54 + Number of nuclear pairs to calculate PSO terms: 54 + Number of nuclear pairs to calculate FC terms: 54 + Number of nuclear pairs to calculate SD terms: 54 + Number of nuclear pairs to calculate SD/FC terms: 54 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.4 sec) + +Processing PSO nuclear pairs ... done ( 1.9 sec) +Processing SD/FC nuclear pairs ... done ( 3.7 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4793 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3737 -0.2311 0.1156 + 6.9490 1.2872 0.8083 + 0.0055 -0.1431 -0.7139 +Paramagnetic contribution to J (Hz): + 0.4875 0.9046 -0.0767 + -6.2704 -0.9318 -0.7188 + 0.0704 0.2218 0.2737 +Fermi-contact contribution to J (Hz): + 7.9929 0.0000 0.0000 + 0.0000 7.9929 0.0000 + 0.0000 0.0000 7.9929 +Spin-dipolar contribution to J (Hz): + 0.2485 -0.0678 0.0500 + 0.0614 0.2829 -0.0027 + 0.0195 -0.0058 0.0385 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1928 0.2104 -0.0558 + 0.2104 -0.2398 -0.0142 + -0.0558 -0.0142 0.0470 + +Total spin-spin coupling tensor J (Hz): + 8.5480 0.8160 0.0332 + 0.9504 8.3914 0.0726 + 0.0396 0.0588 7.6383 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -2.642 -0.895 3.736 iso= 0.067 + J[10,11](PSO) 2.201 0.462 -2.834 iso= -0.057 + J[10,11](FC) 7.993 7.993 7.993 iso= 7.993 + J[10,11](SD) 0.258 0.049 0.262 iso= 0.190 + J[10,11](SD/FC) -0.237 0.035 0.202 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 7.574 7.645 9.359 iso= 8.193 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9197 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4529 0.2596 1.0025 + 2.3660 -3.5261 0.4421 + 5.4066 0.9302 -1.8317 +Paramagnetic contribution to J (Hz): + -0.1267 -0.0572 -0.7298 + -2.0493 3.3469 -0.2466 + -5.0728 -0.7782 1.6632 +Fermi-contact contribution to J (Hz): + 3.6417 0.0000 0.0000 + 0.0000 3.6417 0.0000 + 0.0000 0.0000 3.6417 +Spin-dipolar contribution to J (Hz): + -0.0593 -0.0464 -0.0763 + 0.0698 -0.0712 -0.0018 + -0.0059 0.0196 -0.0238 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3329 -0.5622 -0.0989 + -0.5622 -0.5641 -0.2339 + -0.0989 -0.2339 0.2313 + +Total spin-spin coupling tensor J (Hz): + 4.2415 -0.4063 0.0974 + -0.1757 2.8272 -0.0401 + 0.2290 -0.0623 3.6807 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -2.769 -3.165 1.029 iso= -1.635 + J[10,12](PSO) 2.726 2.891 -0.734 iso= 1.628 + J[10,12](FC) 3.642 3.642 3.642 iso= 3.642 + J[10,12](SD) -0.066 -0.006 -0.082 iso= -0.051 + J[10,12](SD/FC) -0.763 0.276 0.487 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 2.770 3.637 4.342 iso= 3.583 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4959 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5738 -0.1528 0.0812 + 1.7680 -1.3021 -0.1382 + -3.8200 -0.4726 -0.6201 +Paramagnetic contribution to J (Hz): + -0.4111 0.2110 -0.2299 + -1.6395 1.1796 0.0582 + 3.6448 0.4112 0.5286 +Fermi-contact contribution to J (Hz): + -0.4276 0.0000 0.0000 + 0.0000 -0.4276 0.0000 + 0.0000 0.0000 -0.4276 +Spin-dipolar contribution to J (Hz): + -0.0137 -0.0446 0.0329 + 0.0283 -0.0555 -0.0263 + 0.0078 -0.0202 -0.0079 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0461 -0.0379 0.0019 + -0.0379 0.1478 0.0848 + 0.0019 0.0848 -0.1017 + +Total spin-spin coupling tensor J (Hz): + -0.3247 -0.0243 -0.1139 + 0.1190 -0.4578 -0.0215 + -0.1655 0.0032 -0.6287 + + Diagonalized JT*J matrix: + + J[10,13](DSO) 1.943 -1.490 -1.802 iso= -0.449 + J[10,13](PSO) -1.671 1.334 1.634 iso= 0.432 + J[10,13](FC) -0.428 -0.428 -0.428 iso= -0.428 + J[10,13](SD) -0.029 -0.055 0.008 iso= -0.026 + J[10,13](SD/FC) -0.076 0.172 -0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -0.261 -0.467 -0.683 iso= -0.470 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8750 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1714 0.0134 0.1101 + 2.4583 -0.6660 0.0222 + -0.0976 -0.0137 -1.1688 +Paramagnetic contribution to J (Hz): + 0.2433 0.0712 -0.1210 + -2.3687 0.6815 -0.0324 + 0.0993 0.0134 1.1130 +Fermi-contact contribution to J (Hz): + 0.0813 0.0000 0.0000 + 0.0000 0.0813 0.0000 + 0.0000 0.0000 0.0813 +Spin-dipolar contribution to J (Hz): + 0.0112 -0.0149 0.0028 + 0.0217 0.0112 -0.0012 + 0.0033 -0.0005 0.0052 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0605 -0.0544 0.0035 + -0.0544 0.0064 -0.0014 + 0.0035 -0.0014 0.0542 + +Total spin-spin coupling tensor J (Hz): + 0.1038 0.0152 -0.0047 + 0.0570 0.1144 -0.0129 + 0.0085 -0.0023 0.0849 + + Diagonalized JT*J matrix: + + J[10,14](DSO) -1.592 -1.215 0.801 iso= -0.669 + J[10,14](PSO) 1.544 1.164 -0.670 iso= 0.679 + J[10,14](FC) 0.081 0.081 0.081 iso= 0.081 + J[10,14](SD) 0.005 0.008 0.014 iso= 0.009 + J[10,14](SD/FC) 0.033 0.049 -0.081 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 0.071 0.087 0.145 iso= 0.101 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2259 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3070 -0.5137 0.0159 + -1.2651 -1.7311 0.1433 + -2.8399 0.5934 -1.3522 +Paramagnetic contribution to J (Hz): + -0.2355 0.4691 -0.0594 + 1.2029 1.6353 -0.1100 + 2.7476 -0.5733 1.2861 +Fermi-contact contribution to J (Hz): + 0.1953 0.0000 0.0000 + 0.0000 0.1953 0.0000 + 0.0000 0.0000 0.1953 +Spin-dipolar contribution to J (Hz): + -0.0145 0.0422 0.0023 + -0.0370 0.0292 0.0279 + -0.0158 0.0053 0.0092 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0340 0.0204 0.0323 + 0.0204 -0.0057 -0.0190 + 0.0323 -0.0190 0.0397 + +Total spin-spin coupling tensor J (Hz): + 0.2182 0.0179 -0.0089 + -0.0788 0.1230 0.0422 + -0.0758 0.0063 0.1781 + + Diagonalized JT*J matrix: + + J[10,18](DSO) -1.914 -2.196 1.333 iso= -0.925 + J[10,18](PSO) 1.805 2.103 -1.223 iso= 0.895 + J[10,18](FC) 0.195 0.195 0.195 iso= 0.195 + J[10,18](SD) 0.019 0.006 -0.001 iso= 0.008 + J[10,18](SD/FC) 0.008 0.043 -0.052 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,18](Total) 0.114 0.152 0.253 iso= 0.173 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3052 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7522 -1.0234 0.1836 + -3.2474 -1.5065 -0.1725 + -0.1315 0.1155 -2.7524 +Paramagnetic contribution to J (Hz): + 0.8155 0.8749 -0.1914 + 3.0937 1.4976 0.1670 + 0.1366 -0.1216 2.6656 +Fermi-contact contribution to J (Hz): + 1.0397 0.0000 0.0000 + 0.0000 1.0397 0.0000 + 0.0000 0.0000 1.0397 +Spin-dipolar contribution to J (Hz): + 0.0577 0.0007 0.0009 + 0.0343 0.0350 0.0129 + 0.0026 -0.0065 0.0103 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1665 0.1385 -0.0343 + 0.1385 -0.0800 -0.0141 + -0.0343 -0.0141 0.2466 + +Total spin-spin coupling tensor J (Hz): + 0.9943 -0.0094 -0.0412 + 0.0191 0.9859 -0.0067 + -0.0265 -0.0267 1.2097 + + Diagonalized JT*J matrix: + + J[10,19](DSO) 0.105 -2.362 -2.753 iso= -1.670 + J[10,19](PSO) 0.003 2.307 2.668 iso= 1.660 + J[10,19](FC) 1.040 1.040 1.040 iso= 1.040 + J[10,19](SD) 0.026 0.066 0.011 iso= 0.034 + J[10,19](SD/FC) -0.190 -0.061 0.251 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,19](Total) 0.984 0.990 1.216 iso= 1.063 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8646 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2150 -1.0013 0.4963 + -1.4953 -2.5592 -0.1729 + 2.9934 -1.0620 -2.1071 +Paramagnetic contribution to J (Hz): + -0.1661 0.8991 -0.4767 + 1.3330 2.4717 0.1005 + -2.9093 1.0216 1.9825 +Fermi-contact contribution to J (Hz): + -3.7346 0.0000 0.0000 + 0.0000 -3.7346 0.0000 + 0.0000 0.0000 -3.7346 +Spin-dipolar contribution to J (Hz): + 0.0090 0.0705 0.0204 + -0.0667 0.0513 -0.0259 + 0.0056 0.0162 0.0068 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.7704 0.3430 -0.2003 + 0.3430 0.9577 0.1044 + -0.2003 0.1044 -0.1873 + +Total spin-spin coupling tensor J (Hz): + -4.4471 0.3113 -0.1604 + 0.1141 -2.8130 0.0061 + -0.1107 0.0801 -4.0399 + + Diagonalized JT*J matrix: + + J[10,20](DSO) -2.867 -2.880 1.296 iso= -1.484 + J[10,20](PSO) 2.744 2.740 -1.196 iso= 1.429 + J[10,20](FC) -3.735 -3.735 -3.735 iso= -3.735 + J[10,20](SD) 0.051 -0.000 0.017 iso= 0.022 + J[10,20](SD/FC) 1.022 -0.125 -0.897 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,20](Total) -2.786 -3.999 -4.515 iso= -3.767 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5043 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7684 1.0251 -0.0288 + -6.1829 2.7828 -0.4232 + -0.5653 0.4653 -1.5354 +Paramagnetic contribution to J (Hz): + 1.8786 -2.0096 -0.1124 + 5.7719 -2.1677 0.4545 + 0.4722 -0.5189 1.0716 +Fermi-contact contribution to J (Hz): + 9.8881 0.0000 0.0000 + 0.0000 9.8881 0.0000 + 0.0000 0.0000 9.8881 +Spin-dipolar contribution to J (Hz): + -0.0580 0.3847 0.0397 + -0.4939 0.0581 -0.0442 + -0.0255 0.0623 -0.1430 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1610 0.2625 0.0107 + 0.2625 -0.3995 -0.0157 + 0.0107 -0.0157 0.2386 + +Total spin-spin coupling tensor J (Hz): + 9.1012 -0.3373 -0.0908 + -0.6423 10.1617 -0.0286 + -0.1080 -0.0071 9.5199 + + Diagonalized JT*J matrix: + + J[10,21](DSO) -3.809 -1.510 3.799 iso= -0.507 + J[10,21](PSO) 2.628 1.064 -2.909 iso= 0.261 + J[10,21](FC) 9.888 9.888 9.888 iso= 9.888 + J[10,21](SD) -0.078 -0.145 0.080 iso= -0.048 + J[10,21](SD/FC) 0.265 0.238 -0.504 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,21](Total) 8.894 9.535 10.354 iso= 9.594 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7767 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4612 -4.7855 2.5413 + -1.8573 -2.4816 -1.7655 + 7.0137 -11.3813 0.3331 +Paramagnetic contribution to J (Hz): + 2.0228 3.5418 -1.3860 + 0.8625 2.8507 0.9053 + -5.6163 9.8859 0.6251 +Fermi-contact contribution to J (Hz): + -14.8821 0.0000 0.0000 + 0.0000 -14.8821 0.0000 + 0.0000 0.0000 -14.8821 +Spin-dipolar contribution to J (Hz): + -0.0608 -0.4719 0.0703 + -0.1945 0.6487 0.6206 + 0.3855 -0.1943 0.6851 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.9203 1.9397 -1.2927 + 1.9397 -1.3547 -1.4237 + -1.2927 -1.4237 -1.5655 + +Total spin-spin coupling tensor J (Hz): + -12.4610 0.2242 -0.0672 + 0.7505 -15.2190 -1.6633 + 0.4902 -3.1134 -14.8043 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.416 8.658 -7.852 iso= -1.537 + J[11,12](PSO) 4.077 -5.890 7.312 iso= 1.833 + J[11,12](FC) -14.882 -14.882 -14.882 iso= -14.882 + J[11,12](SD) -0.280 0.667 0.886 iso= 0.424 + J[11,12](SD/FC) 4.189 -1.269 -2.920 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -12.312 -12.716 -17.456 iso= -14.161 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4135 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2714 -1.6683 -0.0027 + -0.1514 -0.6548 0.0426 + -5.0982 5.2956 2.1451 +Paramagnetic contribution to J (Hz): + 0.2882 1.3544 -0.5360 + -0.1227 0.3889 0.2588 + 4.4777 -4.9310 -1.8338 +Fermi-contact contribution to J (Hz): + 5.1396 0.0000 0.0000 + 0.0000 5.1396 0.0000 + 0.0000 0.0000 5.1396 +Spin-dipolar contribution to J (Hz): + 0.1156 -0.0264 -0.1098 + -0.1463 0.0852 -0.0659 + -0.0223 0.0242 0.1849 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1422 -0.1965 -0.1525 + -0.1965 0.0342 0.4147 + -0.1525 0.4147 0.1080 + +Total spin-spin coupling tensor J (Hz): + 5.1298 -0.5367 -0.8009 + -0.6169 4.9930 0.6501 + -0.7952 0.8035 5.7438 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -1.437 -2.359 5.015 iso= 0.406 + J[11,13](PSO) 1.009 1.947 -4.113 iso= -0.386 + J[11,13](FC) 5.140 5.140 5.140 iso= 5.140 + J[11,13](SD) 0.020 0.144 0.221 iso= 0.129 + J[11,13](SD/FC) -0.251 -0.259 0.511 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 4.480 4.613 6.774 iso= 5.289 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5723 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.8552 -1.5743 0.0877 + 4.3798 0.0984 -0.5209 + -0.2551 0.2676 1.5010 +Paramagnetic contribution to J (Hz): + -2.3521 1.9465 -0.2161 + -3.9698 -0.2834 0.4470 + 0.1048 -0.3515 -1.8370 +Fermi-contact contribution to J (Hz): + -0.1913 0.0000 0.0000 + 0.0000 -0.1913 0.0000 + 0.0000 0.0000 -0.1913 +Spin-dipolar contribution to J (Hz): + 0.1060 0.1310 0.0104 + -0.0957 0.0567 0.0040 + -0.0263 -0.0384 -0.0182 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2754 0.3382 -0.0045 + 0.3382 -0.2227 -0.0388 + -0.0045 -0.0388 -0.0528 + +Total spin-spin coupling tensor J (Hz): + 0.6932 0.8414 -0.1225 + 0.6525 -0.5423 -0.1086 + -0.1811 -0.1611 -0.5983 + + Diagonalized JT*J matrix: + + J[11,14](DSO) 1.460 0.378 2.617 iso= 1.485 + J[11,14](PSO) -1.809 -0.528 -2.136 iso= -1.491 + J[11,14](FC) -0.191 -0.191 -0.191 iso= -0.191 + J[11,14](SD) -0.013 0.063 0.094 iso= 0.048 + J[11,14](SD/FC) -0.053 -0.263 0.316 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) -0.607 -0.541 0.700 iso= -0.149 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7367 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8839 -1.0582 -0.0557 + 1.3989 -1.7818 -0.0600 + 0.4930 -0.0784 -1.2920 +Paramagnetic contribution to J (Hz): + -0.7537 1.0883 0.0668 + -1.3589 1.7358 0.0658 + -0.4920 0.0667 1.2255 +Fermi-contact contribution to J (Hz): + 0.0613 0.0000 0.0000 + 0.0000 0.0613 0.0000 + 0.0000 0.0000 0.0613 +Spin-dipolar contribution to J (Hz): + -0.0473 0.0357 -0.0036 + 0.0010 -0.0155 -0.0080 + 0.0031 -0.0192 -0.0080 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0149 -0.0021 0.0212 + -0.0021 -0.0029 -0.0063 + 0.0212 -0.0063 0.0179 + +Total spin-spin coupling tensor J (Hz): + 0.1293 0.0636 0.0287 + 0.0390 -0.0031 -0.0085 + 0.0252 -0.0373 0.0047 + + Diagonalized JT*J matrix: + + J[11,15](DSO) -1.295 -1.481 0.586 iso= -0.730 + J[11,15](PSO) 1.233 1.438 -0.463 iso= 0.736 + J[11,15](FC) 0.061 0.061 0.061 iso= 0.061 + J[11,15](SD) -0.005 -0.036 -0.030 iso= -0.024 + J[11,15](SD/FC) 0.013 -0.005 -0.008 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) 0.007 -0.023 0.147 iso= 0.044 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1058 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8548 -1.3386 -0.0652 + -1.7087 -0.3673 0.4901 + -1.8811 2.6219 -1.6301 +Paramagnetic contribution to J (Hz): + 1.8420 1.1759 -0.0343 + 1.5913 0.4255 -0.3858 + 1.8148 -2.5100 1.5764 +Fermi-contact contribution to J (Hz): + -0.3367 0.0000 0.0000 + 0.0000 -0.3367 0.0000 + 0.0000 0.0000 -0.3367 +Spin-dipolar contribution to J (Hz): + 0.0007 -0.0277 0.0142 + 0.0216 0.0044 -0.0237 + 0.0052 0.0122 -0.0034 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0238 0.1663 0.0843 + 0.1663 0.0391 -0.1359 + 0.0843 -0.1359 -0.0153 + +Total spin-spin coupling tensor J (Hz): + -0.3725 -0.0241 -0.0010 + 0.0705 -0.2350 -0.0553 + 0.0231 -0.0119 -0.4091 + + Diagonalized JT*J matrix: + + J[11,18](DSO) -1.015 -2.502 -0.335 iso= -1.284 + J[11,18](PSO) 1.024 2.426 0.394 iso= 1.281 + J[11,18](FC) -0.337 -0.337 -0.337 iso= -0.337 + J[11,18](SD) 0.005 0.007 -0.011 iso= 0.001 + J[11,18](SD/FC) 0.096 0.036 -0.132 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,18](Total) -0.227 -0.370 -0.420 iso= -0.339 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9462 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5977 -1.1063 0.0616 + -1.5802 0.2768 0.0618 + 0.0123 0.1554 -2.7582 +Paramagnetic contribution to J (Hz): + 2.5473 1.0089 -0.0648 + 1.5220 -0.1606 -0.0453 + -0.0063 -0.1596 2.6899 +Fermi-contact contribution to J (Hz): + -0.2527 0.0000 0.0000 + 0.0000 -0.2527 0.0000 + 0.0000 0.0000 -0.2527 +Spin-dipolar contribution to J (Hz): + -0.0074 0.0164 -0.0005 + 0.0002 -0.0252 0.0021 + 0.0015 -0.0038 0.0111 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0371 0.0886 0.0088 + 0.0886 -0.1540 -0.0043 + 0.0088 -0.0043 0.1168 + +Total spin-spin coupling tensor J (Hz): + -0.2734 0.0077 0.0051 + 0.0307 -0.3156 0.0143 + 0.0162 -0.0123 -0.1931 + + Diagonalized JT*J matrix: + + J[11,19](DSO) -2.744 -3.140 0.805 iso= -1.693 + J[11,19](PSO) 2.676 3.058 -0.658 iso= 1.692 + J[11,19](FC) -0.253 -0.253 -0.253 iso= -0.253 + J[11,19](SD) 0.011 -0.004 -0.028 iso= -0.007 + J[11,19](SD/FC) 0.118 0.071 -0.189 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,19](Total) -0.192 -0.267 -0.323 iso= -0.261 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9777 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7230 -1.7204 0.2543 + -1.4149 0.1516 -0.2037 + 1.3486 -2.4905 -1.8915 +Paramagnetic contribution to J (Hz): + 1.6620 1.5711 -0.2114 + 1.2652 -0.0052 0.1079 + -1.3061 2.3949 1.7742 +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): + 0.0026 0.0047 -0.0171 + 0.0231 -0.0211 0.0357 + -0.0032 -0.0077 -0.0031 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1469 0.0526 -0.0383 + 0.0526 -0.3072 0.0512 + -0.0383 0.0512 0.1604 + +Total spin-spin coupling tensor J (Hz): + 0.3236 -0.0919 -0.0125 + -0.0740 0.0531 -0.0089 + 0.0010 -0.0522 0.2750 + + Diagonalized JT*J matrix: + + J[11,20](DSO) -1.321 -1.561 -0.581 iso= -1.154 + J[11,20](PSO) 1.330 1.472 0.629 iso= 1.144 + J[11,20](FC) 0.235 0.235 0.235 iso= 0.235 + J[11,20](SD) -0.007 -0.006 -0.008 iso= -0.007 + J[11,20](SD/FC) -0.210 0.138 0.072 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,20](Total) 0.027 0.278 0.347 iso= 0.217 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3052 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2326 1.6418 0.0659 + -0.5894 0.9639 0.0065 + -0.0010 0.3891 -2.7421 +Paramagnetic contribution to J (Hz): + 3.1114 -1.5927 -0.0635 + 0.6342 -0.7890 0.0124 + -0.0058 -0.3796 2.6562 +Fermi-contact contribution to J (Hz): + 1.0274 0.0000 0.0000 + 0.0000 1.0274 0.0000 + 0.0000 0.0000 1.0274 +Spin-dipolar contribution to J (Hz): + 0.0650 -0.0070 -0.0037 + 0.0266 0.0285 0.0067 + 0.0095 -0.0081 0.0101 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0104 -0.0506 -0.0326 + -0.0506 -0.2566 -0.0344 + -0.0326 -0.0344 0.2461 + +Total spin-spin coupling tensor J (Hz): + 0.9815 -0.0085 -0.0339 + 0.0207 0.9742 -0.0088 + -0.0299 -0.0329 1.1977 + + Diagonalized JT*J matrix: + + J[11,21](DSO) -0.262 -1.999 -2.749 iso= -1.670 + J[11,21](PSO) 0.343 1.971 2.664 iso= 1.660 + J[11,21](FC) 1.027 1.027 1.027 iso= 1.027 + J[11,21](SD) 0.028 0.065 0.011 iso= 0.035 + J[11,21](SD/FC) -0.165 -0.086 0.251 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,21](Total) 0.971 0.978 1.204 iso= 1.051 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0523 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.4230 -0.1763 -0.1980 + 0.1154 -4.8145 -1.1353 + -0.7198 0.3897 3.3327 +Paramagnetic contribution to J (Hz): + 5.1333 0.1525 -0.0233 + -0.1166 4.4852 1.1050 + 0.4448 -0.4498 -2.7345 +Fermi-contact contribution to J (Hz): + 12.1687 0.0000 0.0000 + 0.0000 12.1687 0.0000 + 0.0000 0.0000 12.1687 +Spin-dipolar contribution to J (Hz): + 0.0453 0.0015 0.0393 + 0.0282 0.0435 0.0197 + 0.0394 -0.0125 -0.0007 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3448 0.0943 0.7757 + 0.0943 0.2065 -0.1234 + 0.7757 -0.1234 0.1371 + +Total spin-spin coupling tensor J (Hz): + 11.5796 0.0721 0.5938 + 0.1213 12.0895 -0.1340 + 0.5400 -0.1961 12.9033 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -4.061 -4.884 2.040 iso= -2.302 + J[12,13](PSO) 4.037 4.544 -1.698 iso= 2.295 + J[12,13](FC) 12.169 12.169 12.169 iso= 12.169 + J[12,13](SD) 0.009 0.051 0.028 iso= 0.029 + J[12,13](SD/FC) -0.814 0.224 0.589 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 11.340 12.105 13.127 iso= 12.191 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9585 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0976 -0.0783 -1.4459 + 1.9866 0.9838 -4.3102 + -0.0725 -0.3322 0.7032 +Paramagnetic contribution to J (Hz): + 1.0888 0.3334 1.2198 + -1.7100 -0.8794 4.0401 + -0.1472 0.0876 -0.7867 +Fermi-contact contribution to J (Hz): + -0.2344 0.0000 0.0000 + 0.0000 -0.2344 0.0000 + 0.0000 0.0000 -0.2344 +Spin-dipolar contribution to J (Hz): + 0.0017 -0.0353 -0.0050 + 0.0274 0.0844 -0.0120 + -0.0569 -0.0104 0.0013 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1685 -0.1300 0.1113 + -0.1300 0.1063 -0.1461 + 0.1113 -0.1461 0.0623 + +Total spin-spin coupling tensor J (Hz): + -0.4101 0.0898 -0.1198 + 0.1740 0.0607 -0.4281 + -0.1653 -0.4011 -0.2544 + + Diagonalized JT*J matrix: + + J[12,14](DSO) 1.677 0.279 -1.367 iso= 0.196 + J[12,14](PSO) -1.624 -0.059 1.106 iso= -0.192 + J[12,14](FC) -0.234 -0.234 -0.234 iso= -0.234 + J[12,14](SD) 0.067 0.028 -0.008 iso= 0.029 + J[12,14](SD/FC) 0.268 -0.214 -0.054 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 0.153 -0.201 -0.556 iso= -0.201 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2995 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4782 0.3144 -1.9368 + 1.4114 -0.7991 -1.1625 + 0.3872 0.0653 -1.0244 +Paramagnetic contribution to J (Hz): + -0.3594 -0.2656 1.8784 + -1.3180 0.7536 1.1479 + -0.4311 -0.0588 0.9487 +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): + 0.0426 -0.0208 -0.0037 + -0.0506 0.0257 -0.0135 + 0.0054 -0.0329 0.0051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0459 0.0699 -0.0093 + 0.0699 0.0164 -0.0318 + -0.0093 -0.0318 0.0294 + +Total spin-spin coupling tensor J (Hz): + 0.4244 0.0979 -0.0714 + 0.1128 0.3055 -0.0599 + -0.0477 -0.0582 0.2677 + + Diagonalized JT*J matrix: + + J[12,15](DSO) -1.441 -1.184 1.280 iso= -0.448 + J[12,15](PSO) 1.376 1.104 -1.137 iso= 0.448 + J[12,15](FC) 0.309 0.309 0.309 iso= 0.309 + J[12,15](SD) -0.000 0.061 0.013 iso= 0.024 + J[12,15](SD/FC) -0.021 -0.027 0.048 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) 0.222 0.262 0.513 iso= 0.333 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9875 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5653 -0.5362 -1.7703 + -0.3121 -1.2652 0.2312 + 0.3013 -0.0648 -1.1825 +Paramagnetic contribution to J (Hz): + -0.4892 0.5111 1.7321 + 0.2904 1.2049 -0.2240 + -0.3141 0.0623 1.1307 +Fermi-contact contribution to J (Hz): + 0.0161 0.0000 0.0000 + 0.0000 0.0161 0.0000 + 0.0000 0.0000 0.0161 +Spin-dipolar contribution to J (Hz): + -0.0046 0.0301 0.0098 + -0.0203 -0.0150 0.0015 + 0.0034 -0.0138 -0.0108 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0421 -0.0263 0.0254 + -0.0263 0.0441 0.0099 + 0.0254 0.0099 -0.0022 + +Total spin-spin coupling tensor J (Hz): + 0.0454 -0.0213 -0.0029 + -0.0683 -0.0151 0.0186 + 0.0160 -0.0064 -0.0487 + + Diagonalized JT*J matrix: + + J[12,16](DSO) -1.263 -1.455 0.836 iso= -0.627 + J[12,16](PSO) 1.203 1.403 -0.760 iso= 0.615 + J[12,16](FC) 0.016 0.016 0.016 iso= 0.016 + J[12,16](SD) -0.014 -0.006 -0.010 iso= -0.010 + J[12,16](SD/FC) 0.044 0.010 -0.054 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) -0.015 -0.031 0.027 iso= -0.006 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6474 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6955 -1.0627 -1.6430 + -1.4160 -0.5151 1.5837 + -0.0834 0.1482 -1.0473 +Paramagnetic contribution to J (Hz): + 0.7172 1.0020 1.5898 + 1.3168 0.5063 -1.5427 + 0.0241 -0.1169 0.9910 +Fermi-contact contribution to J (Hz): + 0.0225 0.0000 0.0000 + 0.0000 0.0225 0.0000 + 0.0000 0.0000 0.0225 +Spin-dipolar contribution to J (Hz): + -0.0357 0.0288 -0.0074 + 0.0002 -0.0483 -0.0111 + 0.0275 -0.0050 0.0021 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0644 0.0633 0.0112 + 0.0633 0.0433 -0.0195 + 0.0112 -0.0195 0.0214 + +Total spin-spin coupling tensor J (Hz): + -0.0557 0.0314 -0.0494 + -0.0358 0.0087 0.0103 + -0.0206 0.0069 -0.0103 + + Diagonalized JT*J matrix: + + J[12,17](DSO) -0.940 -0.254 -1.064 iso= -0.753 + J[12,17](PSO) 0.897 0.269 1.048 iso= 0.738 + J[12,17](FC) 0.023 0.023 0.023 iso= 0.023 + J[12,17](SD) -0.039 -0.018 -0.025 iso= -0.027 + J[12,17](SD/FC) 0.059 -0.012 -0.046 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) -0.000 0.007 -0.064 iso= -0.019 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8742 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2288 -0.4749 -1.0983 + -0.6413 -2.2366 2.2972 + -1.0770 1.8936 0.8558 +Paramagnetic contribution to J (Hz): + 3.1442 0.3857 0.9897 + 0.5570 2.1958 -2.1359 + 0.9407 -1.6781 -0.7387 +Fermi-contact contribution to J (Hz): + -0.6973 0.0000 0.0000 + 0.0000 -0.6973 0.0000 + 0.0000 0.0000 -0.6973 +Spin-dipolar contribution to J (Hz): + 0.0055 -0.0224 0.0140 + 0.0050 -0.0096 -0.0181 + 0.0195 0.0203 -0.0114 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0290 0.0938 0.2551 + 0.0938 0.0991 -0.0248 + 0.2551 -0.0248 -0.0701 + +Total spin-spin coupling tensor J (Hz): + -0.8053 -0.0178 0.1605 + 0.0144 -0.6486 0.1184 + 0.1383 0.2109 -0.6617 + + Diagonalized JT*J matrix: + + J[12,18](DSO) 0.510 -3.166 -1.953 iso= -1.537 + J[12,18](PSO) -0.390 3.073 1.918 iso= 1.534 + J[12,18](FC) -0.697 -0.697 -0.697 iso= -0.697 + J[12,18](SD) -0.004 0.010 -0.022 iso= -0.005 + J[12,18](SD/FC) 0.124 0.055 -0.179 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,18](Total) -0.458 -0.725 -0.933 iso= -0.705 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9754 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4311 -0.9393 -0.7446 + -0.6219 0.7018 2.8702 + 0.0279 0.4599 -1.7361 +Paramagnetic contribution to J (Hz): + 2.3158 0.8501 0.7065 + 0.5322 -0.5118 -2.7557 + -0.0660 -0.3449 1.6294 +Fermi-contact contribution to J (Hz): + 0.2319 0.0000 0.0000 + 0.0000 0.2319 0.0000 + 0.0000 0.0000 0.2319 +Spin-dipolar contribution to J (Hz): + 0.0058 0.0011 -0.0077 + 0.0197 -0.0224 0.0022 + 0.0127 -0.0385 -0.0048 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0108 0.2208 0.0196 + 0.2208 -0.1438 -0.0821 + 0.0196 -0.0821 0.1547 + +Total spin-spin coupling tensor J (Hz): + 0.1117 0.1326 -0.0261 + 0.1508 0.2557 0.0346 + -0.0057 -0.0057 0.2752 + + Diagonalized JT*J matrix: + + J[12,19](DSO) -0.836 -1.904 -0.726 iso= -1.155 + J[12,19](PSO) 0.889 1.787 0.757 iso= 1.144 + J[12,19](FC) 0.232 0.232 0.232 iso= 0.232 + J[12,19](SD) -0.012 -0.003 -0.007 iso= -0.007 + J[12,19](SD/FC) -0.249 0.163 0.087 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,19](Total) 0.024 0.276 0.343 iso= 0.214 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5589 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.9210 -1.5245 -1.3038 + -0.1848 3.7805 2.6728 + 0.8353 -2.6825 0.6427 +Paramagnetic contribution to J (Hz): + -2.1560 1.1601 1.2543 + -0.1800 -3.2306 -2.5955 + -0.8368 2.6374 -0.9804 +Fermi-contact contribution to J (Hz): + 3.2983 0.0000 0.0000 + 0.0000 3.2983 0.0000 + 0.0000 0.0000 3.2983 +Spin-dipolar contribution to J (Hz): + 0.0124 0.0058 0.0383 + -0.0362 0.0448 -0.0796 + -0.0273 0.0850 0.0242 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3398 -0.4392 -0.2386 + -0.4392 0.6246 -0.0677 + -0.2386 -0.0677 -0.2845 + +Total spin-spin coupling tensor J (Hz): + 2.7359 -0.7977 -0.2498 + -0.8402 4.5175 -0.0700 + -0.2674 -0.0278 2.7003 + + Diagonalized JT*J matrix: + + J[12,20](DSO) 1.149 1.080 4.115 iso= 2.115 + J[12,20](PSO) -1.532 -1.413 -3.422 iso= -2.122 + J[12,20](FC) 3.298 3.298 3.298 iso= 3.298 + J[12,20](SD) 0.016 0.014 0.051 iso= 0.027 + J[12,20](SD/FC) -0.668 -0.127 0.795 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,20](Total) 2.263 2.853 4.838 iso= 3.318 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8637 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2870 1.6608 1.5460 + 1.2680 -0.1755 2.8830 + 0.3063 0.5225 -1.9905 +Paramagnetic contribution to J (Hz): + 2.1402 -1.5540 -1.5069 + -1.2172 0.2762 -2.7869 + -0.3387 -0.4479 1.8730 +Fermi-contact contribution to J (Hz): + -3.7267 0.0000 0.0000 + 0.0000 -3.7267 0.0000 + 0.0000 0.0000 -3.7267 +Spin-dipolar contribution to J (Hz): + 0.0310 0.0478 0.0167 + -0.0899 0.0286 -0.0055 + -0.0072 0.0333 0.0078 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3708 -0.8821 -0.1241 + -0.8821 -0.1701 -0.1950 + -0.1241 -0.1950 -0.2010 + +Total spin-spin coupling tensor J (Hz): + -3.4718 -0.7275 -0.0683 + -0.9213 -3.7675 -0.1044 + -0.1638 -0.0871 -4.0375 + + Diagonalized JT*J matrix: + + J[12,21](DSO) -2.818 -2.870 1.235 iso= -1.484 + J[12,21](PSO) 2.701 2.730 -1.142 iso= 1.430 + J[12,21](FC) -3.727 -3.727 -3.727 iso= -3.727 + J[12,21](SD) 0.051 -0.000 0.016 iso= 0.022 + J[12,21](SD/FC) 1.011 -0.125 -0.886 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,21](Total) -2.782 -3.991 -4.504 iso= -3.759 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5458 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6355 -0.3821 0.8760 + 3.5395 0.6887 6.2797 + 0.8339 0.4969 0.4344 +Paramagnetic contribution to J (Hz): + 1.4499 0.7203 -0.5718 + -3.1654 -0.3901 -5.7790 + -0.5961 -0.0117 -0.4717 +Fermi-contact contribution to J (Hz): + 4.1543 0.0000 0.0000 + 0.0000 4.1543 0.0000 + 0.0000 0.0000 4.1543 +Spin-dipolar contribution to J (Hz): + 0.1023 -0.0415 0.0311 + 0.0970 0.1778 0.0919 + 0.1964 -0.0769 0.0745 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6778 -0.5501 -0.4346 + -0.5501 0.4873 0.2990 + -0.4346 0.2990 0.1903 + +Total spin-spin coupling tensor J (Hz): + 3.3932 -0.2534 -0.0993 + -0.0790 5.1180 0.8916 + -0.0003 0.7073 4.3819 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -1.388 -2.590 3.466 iso= -0.171 + J[13,14](PSO) 1.253 2.211 -2.876 iso= 0.196 + J[13,14](FC) 4.154 4.154 4.154 iso= 4.154 + J[13,14](SD) 0.098 0.113 0.143 iso= 0.118 + J[13,14](SD/FC) -0.741 -0.014 0.755 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 3.376 3.875 5.642 iso= 4.298 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1159 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3932 0.2455 2.5435 + 1.7780 -2.4208 1.7100 + 0.8720 0.0973 -1.4336 +Paramagnetic contribution to J (Hz): + 0.4773 -0.2151 -2.4493 + -1.6702 2.3516 -1.6570 + -0.7587 -0.0671 1.3869 +Fermi-contact contribution to J (Hz): + -2.7923 0.0000 0.0000 + 0.0000 -2.7923 0.0000 + 0.0000 0.0000 -2.7923 +Spin-dipolar contribution to J (Hz): + 0.0433 -0.0055 0.0272 + -0.0212 0.0529 0.0168 + -0.0064 0.0449 0.0005 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2143 -0.7246 -0.0119 + -0.7246 -0.0189 -0.1977 + -0.0119 -0.1977 -0.1953 + +Total spin-spin coupling tensor J (Hz): + -2.4506 -0.6997 0.1095 + -0.6379 -2.8275 -0.1279 + 0.0951 -0.1226 -3.0338 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -1.863 -2.063 -0.322 iso= -1.416 + J[13,15](PSO) 1.840 1.981 0.394 iso= 1.405 + J[13,15](FC) -2.792 -2.792 -2.792 iso= -2.792 + J[13,15](SD) 0.056 -0.003 0.044 iso= 0.032 + J[13,15](SD/FC) 0.837 -0.174 -0.663 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) -1.922 -3.051 -3.339 iso= -2.771 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7521 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0283 -0.8807 2.3122 + -0.4311 -2.4770 -0.4022 + 0.6233 -0.2403 -1.6928 +Paramagnetic contribution to J (Hz): + 0.0994 0.8579 -2.2542 + 0.4150 2.3850 0.3913 + -0.5817 0.2377 1.6434 +Fermi-contact contribution to J (Hz): + 0.8303 0.0000 0.0000 + 0.0000 0.8303 0.0000 + 0.0000 0.0000 0.8303 +Spin-dipolar contribution to J (Hz): + -0.0101 0.0498 -0.0057 + -0.0301 -0.0119 -0.0153 + -0.0151 0.0264 -0.0006 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0098 -0.0200 -0.0614 + -0.0200 -0.1716 -0.0553 + -0.0614 -0.0553 0.1621 + +Total spin-spin coupling tensor J (Hz): + 0.9010 0.0071 -0.0090 + -0.0662 0.5546 -0.0815 + -0.0349 -0.0315 0.9423 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -2.595 0.786 -2.389 iso= -1.399 + J[13,16](PSO) 2.501 -0.694 2.321 iso= 1.376 + J[13,16](FC) 0.830 0.830 0.830 iso= 0.830 + J[13,16](SD) -0.009 -0.017 0.004 iso= -0.008 + J[13,16](SD/FC) -0.183 -0.006 0.189 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) 0.544 0.898 0.956 iso= 0.799 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2179 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2187 -1.5516 1.8198 + -2.0915 -0.8397 -2.0785 + 0.1900 -0.1989 -2.0999 +Paramagnetic contribution to J (Hz): + 1.2427 1.4688 -1.7639 + 1.9172 0.8661 2.0125 + -0.1201 0.1320 2.0284 +Fermi-contact contribution to J (Hz): + -1.4425 0.0000 0.0000 + 0.0000 -1.4425 0.0000 + 0.0000 0.0000 -1.4425 +Spin-dipolar contribution to J (Hz): + -0.0669 0.0406 -0.0104 + -0.0483 -0.0451 -0.0181 + -0.0561 0.0082 0.0018 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3198 0.5005 -0.0199 + 0.5005 -0.2748 0.1061 + -0.0199 0.1061 -0.0451 + +Total spin-spin coupling tensor J (Hz): + -1.1655 0.4584 0.0256 + 0.2778 -1.7360 0.0219 + -0.0061 0.0474 -1.5572 + + Diagonalized JT*J matrix: + + J[13,17](DSO) -2.490 -2.312 0.644 iso= -1.386 + J[13,17](PSO) 2.420 2.228 -0.511 iso= 1.379 + J[13,17](FC) -1.442 -1.442 -1.442 iso= -1.442 + J[13,17](SD) -0.068 0.005 -0.047 iso= -0.037 + J[13,17](SD/FC) 0.596 -0.035 -0.561 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) -0.985 -1.556 -1.918 iso= -1.486 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2271 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1668 -0.9222 1.0596 + -2.6914 4.9884 -3.8217 + -2.0169 3.7850 -1.4613 +Paramagnetic contribution to J (Hz): + -1.4975 0.3291 -1.0548 + 2.0958 -4.0650 3.8000 + 1.9782 -3.6964 0.9461 +Fermi-contact contribution to J (Hz): + 19.3485 0.0000 0.0000 + 0.0000 19.3485 0.0000 + 0.0000 0.0000 19.3485 +Spin-dipolar contribution to J (Hz): + 0.1069 -0.1300 0.0177 + -0.0503 0.2933 0.1265 + 0.0993 -0.0794 0.3162 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2321 -0.5274 -0.1587 + -0.5274 0.8821 -0.0229 + -0.1587 -0.0229 -0.6510 + +Total spin-spin coupling tensor J (Hz): + 18.8925 -1.2504 -0.1362 + -1.1733 21.4473 0.0819 + -0.0981 -0.0137 18.4984 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -0.522 -0.495 5.711 iso= 1.565 + J[13,18](PSO) -0.033 -0.033 -4.550 iso= -1.539 + J[13,18](FC) 19.348 19.348 19.348 iso= 19.348 + J[13,18](SD) 0.200 0.187 0.330 iso= 0.239 + J[13,18](SD/FC) -0.645 -0.449 1.093 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) 18.347 18.559 21.932 iso= 19.613 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0995 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6568 -0.4790 0.4136 + -0.9013 0.6160 -3.0963 + 0.2670 -0.2871 -1.7856 +Paramagnetic contribution to J (Hz): + 2.5373 0.4263 -0.3867 + 0.8957 -0.4401 2.9793 + -0.2678 0.1536 1.7196 +Fermi-contact contribution to J (Hz): + -0.3351 0.0000 0.0000 + 0.0000 -0.3351 0.0000 + 0.0000 0.0000 -0.3351 +Spin-dipolar contribution to J (Hz): + -0.0008 -0.0262 0.0109 + 0.0235 0.0048 -0.0056 + -0.0049 0.0280 -0.0027 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1689 -0.0394 -0.0377 + -0.0394 -0.1657 0.1500 + -0.0377 0.1500 -0.0031 + +Total spin-spin coupling tensor J (Hz): + -0.2865 -0.1183 0.0001 + -0.0214 -0.3201 0.0275 + -0.0434 0.0446 -0.4070 + + Diagonalized JT*J matrix: + + J[13,19](DSO) -1.573 -2.140 -0.114 iso= -1.275 + J[13,19](PSO) 1.535 2.099 0.183 iso= 1.272 + J[13,19](FC) -0.335 -0.335 -0.335 iso= -0.335 + J[13,19](SD) 0.004 0.007 -0.010 iso= 0.000 + J[13,19](SD/FC) 0.145 -0.002 -0.143 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) -0.224 -0.370 -0.419 iso= -0.338 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8752 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2981 -0.4405 0.5604 + -0.6189 -1.9440 -2.2318 + 0.8192 -2.5306 0.6334 +Paramagnetic contribution to J (Hz): + 3.1489 0.4165 -0.5088 + 0.5992 1.9884 1.9786 + -0.7846 2.3362 -0.5364 +Fermi-contact contribution to J (Hz): + -0.6905 0.0000 0.0000 + 0.0000 -0.6905 0.0000 + 0.0000 0.0000 -0.6905 +Spin-dipolar contribution to J (Hz): + -0.0097 -0.0065 0.0279 + 0.0220 0.0053 -0.0011 + -0.0012 0.0234 -0.0108 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1275 -0.0744 0.1640 + -0.0744 -0.0709 0.1928 + 0.1640 0.1928 -0.0567 + +Total spin-spin coupling tensor J (Hz): + -0.7220 -0.1048 0.2436 + -0.0721 -0.7116 -0.0615 + 0.1973 0.0218 -0.6610 + + Diagonalized JT*J matrix: + + J[13,20](DSO) 0.421 -3.268 -1.761 iso= -1.536 + J[13,20](PSO) -0.303 3.158 1.746 iso= 1.534 + J[13,20](FC) -0.691 -0.691 -0.691 iso= -0.691 + J[13,20](SD) -0.004 0.011 -0.022 iso= -0.005 + J[13,20](SD/FC) 0.129 0.072 -0.201 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,20](Total) -0.449 -0.718 -0.928 iso= -0.698 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2171 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5493 1.5216 -1.6107 + 0.6524 0.2153 -2.3249 + 0.1433 -0.0493 -1.4227 +Paramagnetic contribution to J (Hz): + 1.4884 -1.4238 1.5604 + -0.5750 -0.1742 2.2499 + -0.1489 -0.0019 1.3519 +Fermi-contact contribution to J (Hz): + 0.1951 0.0000 0.0000 + 0.0000 0.1951 0.0000 + 0.0000 0.0000 0.1951 +Spin-dipolar contribution to J (Hz): + 0.0090 0.0175 -0.0072 + -0.0632 0.0081 -0.0136 + 0.0182 -0.0196 0.0078 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0003 -0.0138 0.0097 + -0.0138 -0.0424 0.0325 + 0.0097 0.0325 0.0424 + +Total spin-spin coupling tensor J (Hz): + 0.1434 0.1016 -0.0478 + 0.0005 0.2019 -0.0562 + 0.0223 -0.0383 0.1745 + + Diagonalized JT*J matrix: + + J[13,21](DSO) -1.947 -2.108 1.298 iso= -0.919 + J[13,21](PSO) 1.834 2.030 -1.198 iso= 0.889 + J[13,21](FC) 0.195 0.195 0.195 iso= 0.195 + J[13,21](SD) 0.016 -0.002 0.012 iso= 0.008 + J[13,21](SD/FC) 0.015 0.037 -0.052 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,21](Total) 0.113 0.152 0.255 iso= 0.173 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4582 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.4510 -4.9706 0.6319 + 2.2658 -3.3222 0.3422 + 1.4528 -1.4281 -1.0156 +Paramagnetic contribution to J (Hz): + -2.6460 4.8957 -0.3223 + -2.8677 2.2499 -0.5629 + -1.2130 1.3363 0.5838 +Fermi-contact contribution to J (Hz): + 10.4078 0.0000 0.0000 + 0.0000 10.4078 0.0000 + 0.0000 0.0000 10.4078 +Spin-dipolar contribution to J (Hz): + 0.1340 -0.4652 0.0141 + 0.4214 -0.0295 0.1232 + 0.1271 -0.0985 -0.1321 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4115 0.0755 -0.1428 + 0.0755 0.2540 0.0375 + -0.1428 0.0375 0.1575 + +Total spin-spin coupling tensor J (Hz): + 10.9353 -0.4645 0.1809 + -0.1050 9.5600 -0.0600 + 0.2240 -0.1528 10.0014 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -3.627 -1.224 3.963 iso= -0.296 + J[14,15](PSO) 2.481 0.743 -3.036 iso= 0.063 + J[14,15](FC) 10.408 10.408 10.408 iso= 10.408 + J[14,15](SD) -0.027 -0.152 0.151 iso= -0.009 + J[14,15](SD/FC) 0.260 0.188 -0.448 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 9.495 9.964 11.038 iso= 10.166 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3395 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.8571 -3.1600 0.1557 + -0.9968 -1.4800 -0.1020 + 0.3668 -0.5994 -2.6732 +Paramagnetic contribution to J (Hz): + 0.9032 2.9987 -0.1383 + 0.9080 1.4705 0.0853 + -0.3416 0.5687 2.5906 +Fermi-contact contribution to J (Hz): + 0.9799 0.0000 0.0000 + 0.0000 0.9799 0.0000 + 0.0000 0.0000 0.9799 +Spin-dipolar contribution to J (Hz): + 0.0328 -0.1186 -0.0051 + 0.0983 0.0780 0.0339 + 0.0202 -0.0189 0.0002 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1720 0.2833 -0.0613 + 0.2833 -0.0334 0.0485 + -0.0613 0.0485 0.2050 + +Total spin-spin coupling tensor J (Hz): + 0.8868 0.0034 -0.0491 + 0.2928 1.0150 0.0656 + -0.0160 -0.0012 1.1025 + + Diagonalized JT*J matrix: + + J[14,16](DSO) 0.971 -2.777 -3.205 iso= -1.670 + J[14,16](PSO) -0.821 2.689 3.097 iso= 1.655 + J[14,16](FC) 0.980 0.980 0.980 iso= 0.980 + J[14,16](SD) 0.059 0.002 0.050 iso= 0.037 + J[14,16](SD/FC) -0.404 0.208 0.196 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 0.785 1.102 1.117 iso= 1.001 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2127 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8499 0.2315 0.0207 + -0.3357 0.6890 0.3733 + -0.0958 2.8710 -1.9774 +Paramagnetic contribution to J (Hz): + 2.7465 -0.1775 -0.0127 + 0.2982 -0.5427 -0.2683 + 0.0906 -2.7773 1.9127 +Fermi-contact contribution to J (Hz): + -1.4701 0.0000 0.0000 + 0.0000 -1.4701 0.0000 + 0.0000 0.0000 -1.4701 +Spin-dipolar contribution to J (Hz): + -0.0608 0.0357 -0.0339 + -0.0549 -0.0499 -0.0457 + -0.0204 0.0037 0.0011 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5428 0.2618 0.0616 + 0.2618 -0.4881 -0.1101 + 0.0616 -0.1101 -0.0549 + +Total spin-spin coupling tensor J (Hz): + -1.0915 0.3515 0.0357 + 0.1694 -1.8619 -0.0507 + 0.0359 -0.0128 -1.5885 + + Diagonalized JT*J matrix: + + J[14,18](DSO) -2.599 -2.338 0.798 iso= -1.379 + J[14,18](PSO) 2.519 2.252 -0.654 iso= 1.372 + J[14,18](FC) -1.470 -1.470 -1.470 iso= -1.470 + J[14,18](SD) -0.068 0.006 -0.048 iso= -0.037 + J[14,18](SD/FC) 0.606 -0.035 -0.571 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -1.012 -1.585 -1.945 iso= -1.514 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6635 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8614 0.1282 0.0566 + -0.1808 0.7182 -0.1044 + -0.1107 -2.1986 -1.1484 +Paramagnetic contribution to J (Hz): + 1.7890 -0.0890 -0.0764 + 0.1813 -0.6286 0.0465 + 0.1005 2.1382 1.0882 +Fermi-contact contribution to J (Hz): + 0.0185 0.0000 0.0000 + 0.0000 0.0185 0.0000 + 0.0000 0.0000 0.0185 +Spin-dipolar contribution to J (Hz): + -0.0276 0.0187 0.0184 + -0.0076 -0.0578 0.0194 + -0.0128 0.0007 0.0027 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0497 -0.0565 -0.0077 + -0.0565 -0.0727 0.0191 + -0.0077 0.0191 0.0230 + +Total spin-spin coupling tensor J (Hz): + -0.0318 0.0014 -0.0091 + -0.0635 -0.0224 -0.0194 + -0.0307 -0.0406 -0.0160 + + Diagonalized JT*J matrix: + + J[14,20](DSO) -0.724 0.075 -1.643 iso= -0.764 + J[14,20](PSO) 0.697 -0.042 1.594 iso= 0.750 + J[14,20](FC) 0.018 0.018 0.018 iso= 0.018 + J[14,20](SD) -0.005 -0.055 -0.022 iso= -0.028 + J[14,20](SD/FC) 0.014 0.003 -0.016 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) -0.000 -0.000 -0.069 iso= -0.023 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5253 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3115 -5.7676 -0.9527 + 1.0604 2.7552 0.7132 + -0.1604 -0.9718 -1.2230 +Paramagnetic contribution to J (Hz): + 2.0209 5.3249 0.9360 + -1.5806 -2.0146 -0.7059 + 0.1348 0.9988 0.7886 +Fermi-contact contribution to J (Hz): + 6.1252 0.0000 0.0000 + 0.0000 6.1252 0.0000 + 0.0000 0.0000 6.1252 +Spin-dipolar contribution to J (Hz): + 0.1779 -0.1436 0.0234 + 0.1282 0.1920 0.0535 + 0.0560 -0.0162 0.0286 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0951 0.0121 -0.0865 + 0.0121 -0.1102 -0.0411 + -0.0865 -0.0411 0.2051 + +Total spin-spin coupling tensor J (Hz): + 5.9174 -0.5742 -0.0799 + -0.3798 6.9477 0.0197 + -0.0562 -0.0303 5.9246 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -3.380 -1.080 3.681 iso= -0.260 + J[15,16](PSO) 2.896 0.649 -2.750 iso= 0.265 + J[15,16](FC) 6.125 6.125 6.125 iso= 6.125 + J[15,16](SD) 0.187 0.017 0.195 iso= 0.133 + J[15,16](SD/FC) -0.117 0.234 -0.117 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 5.711 5.944 7.135 iso= 6.263 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3395 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2222 -0.6256 -0.1556 + 1.5385 0.8518 0.7834 + 0.1037 0.3090 -2.6383 +Paramagnetic contribution to J (Hz): + 3.1176 0.6259 0.1532 + -1.4657 -0.7129 -0.7373 + -0.0997 -0.2774 2.5581 +Fermi-contact contribution to J (Hz): + 0.9759 0.0000 0.0000 + 0.0000 0.9759 0.0000 + 0.0000 0.0000 0.9759 +Spin-dipolar contribution to J (Hz): + 0.0444 -0.1307 -0.0032 + 0.0862 0.0672 0.0288 + 0.0220 -0.0241 0.0001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1756 -0.0872 -0.0148 + -0.0872 -0.3758 -0.0957 + -0.0148 -0.0957 0.1996 + +Total spin-spin coupling tensor J (Hz): + 1.0914 -0.2176 -0.0203 + 0.0717 0.8062 -0.0207 + 0.0113 -0.0882 1.0954 + + Diagonalized JT*J matrix: + + J[15,17](DSO) 0.809 -2.756 -3.061 iso= -1.670 + J[15,17](PSO) -0.665 2.669 2.959 iso= 1.654 + J[15,17](FC) 0.976 0.976 0.976 iso= 0.976 + J[15,17](SD) 0.052 0.002 0.058 iso= 0.037 + J[15,17](SD/FC) -0.390 0.208 0.182 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 0.781 1.099 1.113 iso= 0.998 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7466 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7968 1.0524 0.3269 + 1.4432 -0.7659 0.6089 + 1.4743 1.9012 -1.6208 +Paramagnetic contribution to J (Hz): + 1.7731 -0.9733 -0.2956 + -1.3578 0.7669 -0.5778 + -1.4365 -1.8526 1.5733 +Fermi-contact contribution to J (Hz): + 0.8419 0.0000 0.0000 + 0.0000 0.8419 0.0000 + 0.0000 0.0000 0.8419 +Spin-dipolar contribution to J (Hz): + -0.0013 0.0402 0.0086 + -0.0394 -0.0200 -0.0302 + -0.0159 0.0062 -0.0015 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0960 0.0962 -0.0762 + 0.0962 -0.0662 -0.0107 + -0.0762 -0.0107 0.1624 + +Total spin-spin coupling tensor J (Hz): + 0.7209 0.2155 -0.0363 + 0.1423 0.7567 -0.0097 + -0.0542 0.0441 0.9554 + + Diagonalized JT*J matrix: + + J[15,18](DSO) -2.612 0.827 -2.398 iso= -1.395 + J[15,18](PSO) 2.519 -0.736 2.330 iso= 1.371 + J[15,18](FC) 0.842 0.842 0.842 iso= 0.842 + J[15,18](SD) -0.008 -0.019 0.004 iso= -0.008 + J[15,18](SD/FC) -0.186 -0.003 0.189 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) 0.554 0.912 0.967 iso= 0.811 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4576 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0490 -0.1508 0.0803 + 7.0834 1.1139 2.0266 + 0.9411 0.2572 -0.9456 +Paramagnetic contribution to J (Hz): + 0.6425 1.3730 0.0741 + -6.3876 -0.9933 -1.7845 + -0.8419 0.1206 0.5321 +Fermi-contact contribution to J (Hz): + 10.3853 0.0000 0.0000 + 0.0000 10.3853 0.0000 + 0.0000 0.0000 10.3853 +Spin-dipolar contribution to J (Hz): + 0.0386 -0.3605 0.0115 + 0.5252 0.0665 0.1605 + 0.1095 -0.0699 -0.1305 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0263 -0.3368 -0.0859 + -0.3368 -0.1259 -0.1313 + -0.0859 -0.1313 0.1523 + +Total spin-spin coupling tensor J (Hz): + 9.9910 0.5248 0.0801 + 0.8841 10.4466 0.2712 + 0.1229 0.1766 9.9936 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -3.627 -1.221 3.967 iso= -0.294 + J[16,17](PSO) 2.479 0.740 -3.038 iso= 0.060 + J[16,17](FC) 10.385 10.385 10.385 iso= 10.385 + J[16,17](SD) -0.027 -0.151 0.154 iso= -0.008 + J[16,17](SD/FC) 0.263 0.189 -0.452 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 9.473 9.942 11.016 iso= 10.144 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1139 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2858 0.1570 0.6963 + 1.5949 -2.5209 0.4634 + 3.0811 0.4495 -1.4380 +Paramagnetic contribution to J (Hz): + 0.3694 -0.1275 -0.5939 + -1.4874 2.4513 -0.4095 + -2.9735 -0.4252 1.3916 +Fermi-contact contribution to J (Hz): + -2.8073 0.0000 0.0000 + 0.0000 -2.8073 0.0000 + 0.0000 0.0000 -2.8073 +Spin-dipolar contribution to J (Hz): + 0.0343 0.0030 0.0254 + -0.0122 0.0633 -0.0351 + 0.0307 0.0086 -0.0008 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6240 0.1732 -0.1340 + 0.1732 0.8093 0.1713 + -0.1340 0.1713 -0.1853 + +Total spin-spin coupling tensor J (Hz): + -3.3133 0.2056 -0.0062 + 0.2685 -2.0044 0.1900 + 0.0043 0.2042 -3.0398 + + Diagonalized JT*J matrix: + + J[16,18](DSO) -1.899 -2.078 -0.268 iso= -1.415 + J[16,18](PSO) 1.874 1.995 0.343 iso= 1.404 + J[16,18](FC) -2.807 -2.807 -2.807 iso= -2.807 + J[16,18](SD) 0.056 -0.003 0.043 iso= 0.032 + J[16,18](SD/FC) 0.847 -0.176 -0.670 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) -1.929 -3.069 -3.359 iso= -2.786 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7427 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1935 0.0802 0.2965 + 2.5500 -0.7246 0.3876 + 0.0215 0.0329 -1.2809 +Paramagnetic contribution to J (Hz): + 0.2761 0.0007 -0.3021 + -2.4602 0.7255 -0.3766 + -0.0073 -0.0277 1.2152 +Fermi-contact contribution to J (Hz): + 0.0617 0.0000 0.0000 + 0.0000 0.0617 0.0000 + 0.0000 0.0000 0.0617 +Spin-dipolar contribution to J (Hz): + -0.0144 0.0009 -0.0111 + -0.0340 -0.0493 0.0137 + -0.0092 0.0023 -0.0072 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0115 -0.0062 0.0115 + -0.0062 -0.0083 0.0186 + 0.0115 0.0186 0.0198 + +Total spin-spin coupling tensor J (Hz): + 0.1184 0.0755 -0.0052 + 0.0496 0.0049 0.0433 + 0.0165 0.0261 0.0086 + + Diagonalized JT*J matrix: + + J[16,19](DSO) -1.595 -1.451 0.847 iso= -0.733 + J[16,19](PSO) 1.543 1.384 -0.711 iso= 0.739 + J[16,19](FC) 0.062 0.062 0.062 iso= 0.062 + J[16,19](SD) -0.011 -0.022 -0.039 iso= -0.024 + J[16,19](SD/FC) 0.009 0.005 -0.013 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,19](Total) 0.008 -0.022 0.146 iso= 0.044 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2987 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7130 0.0160 0.3080 + 1.2365 -1.0424 0.2033 + -2.1781 -0.4813 -1.0087 +Paramagnetic contribution to J (Hz): + -0.6009 0.0403 -0.3359 + -1.1346 1.0061 -0.2377 + 2.1275 0.4528 0.9314 +Fermi-contact contribution to J (Hz): + 0.3094 0.0000 0.0000 + 0.0000 0.3094 0.0000 + 0.0000 0.0000 0.3094 +Spin-dipolar contribution to J (Hz): + -0.0016 0.0270 -0.0164 + -0.0046 0.0671 0.0314 + -0.0122 0.0088 0.0068 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0517 -0.0323 -0.0298 + -0.0323 -0.0824 0.0125 + -0.0298 0.0125 0.0307 + +Total spin-spin coupling tensor J (Hz): + 0.4714 0.0510 -0.0742 + 0.0650 0.2578 0.0095 + -0.0926 -0.0073 0.2696 + + Diagonalized JT*J matrix: + + J[16,20](DSO) -1.422 -1.180 1.264 iso= -0.446 + J[16,20](PSO) 1.358 1.098 -1.119 iso= 0.446 + J[16,20](FC) 0.309 0.309 0.309 iso= 0.309 + J[16,20](SD) 0.002 0.059 0.012 iso= 0.024 + J[16,20](SD/FC) -0.025 -0.023 0.047 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) 0.222 0.263 0.513 iso= 0.333 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5490 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0607 -3.2960 0.8240 + 0.4938 -1.8338 0.1131 + 4.9483 -4.0382 0.2215 +Paramagnetic contribution to J (Hz): + -0.6571 2.9929 -0.3353 + -0.7636 1.5658 -0.3118 + -4.4000 3.8744 -0.2818 +Fermi-contact contribution to J (Hz): + 4.1192 0.0000 0.0000 + 0.0000 4.1192 0.0000 + 0.0000 0.0000 4.1192 +Spin-dipolar contribution to J (Hz): + 0.1645 -0.1134 0.0844 + 0.0291 0.1078 0.1912 + 0.0861 -0.0442 0.0760 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6892 -0.5489 -0.1296 + -0.5489 0.5336 -0.4965 + -0.1296 -0.4965 0.1553 + +Total spin-spin coupling tensor J (Hz): + 3.9981 -0.9654 0.4434 + -0.7896 4.4926 -0.5039 + 0.5048 -0.7044 4.2901 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -1.317 -2.532 3.298 iso= -0.184 + J[17,18](PSO) 1.204 2.158 -2.736 iso= 0.209 + J[17,18](FC) 4.119 4.119 4.119 iso= 4.119 + J[17,18](SD) 0.100 0.109 0.139 iso= 0.116 + J[17,18](SD/FC) -0.773 -0.012 0.785 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 3.334 3.842 5.605 iso= 4.260 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5730 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.9661 -1.6834 -0.0709 + 4.2720 -0.0130 -0.4538 + -0.0954 0.3878 1.4918 +Paramagnetic contribution to J (Hz): + -2.3972 1.9901 -0.0877 + -3.9290 -0.2369 0.4138 + -0.0385 -0.4197 -1.8292 +Fermi-contact contribution to J (Hz): + -0.2017 0.0000 0.0000 + 0.0000 -0.2017 0.0000 + 0.0000 0.0000 -0.2017 +Spin-dipolar contribution to J (Hz): + 0.0993 0.1382 -0.0393 + -0.0889 0.0611 0.0145 + 0.0061 0.0070 -0.0174 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3783 0.2268 -0.0168 + 0.2268 -0.3266 0.0122 + -0.0168 0.0122 -0.0516 + +Total spin-spin coupling tensor J (Hz): + 0.8447 0.6718 -0.2147 + 0.4809 -0.7171 -0.0132 + -0.1445 -0.0126 -0.6082 + + Diagonalized JT*J matrix: + + J[17,19](DSO) 1.478 0.236 2.730 iso= 1.482 + J[17,19](PSO) -1.834 -0.395 -2.235 iso= -1.488 + J[17,19](FC) -0.202 -0.202 -0.202 iso= -0.202 + J[17,19](SD) -0.013 0.054 0.101 iso= 0.048 + J[17,19](SD/FC) -0.047 -0.190 0.237 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) -0.616 -0.497 0.632 iso= -0.160 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9451 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8139 -2.0983 -0.3538 + 0.1206 -1.0088 0.1178 + -4.0166 2.1080 0.8756 +Paramagnetic contribution to J (Hz): + -0.5076 2.0290 0.0158 + -0.1680 0.7896 -0.0952 + 3.6561 -2.0711 -0.9496 +Fermi-contact contribution to J (Hz): + -0.2248 0.0000 0.0000 + 0.0000 -0.2248 0.0000 + 0.0000 0.0000 -0.2248 +Spin-dipolar contribution to J (Hz): + 0.0375 -0.0696 -0.0541 + -0.0106 0.0510 -0.0286 + -0.0125 0.0076 0.0020 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1654 -0.1285 -0.0300 + -0.1285 0.0877 0.1889 + -0.0300 0.1889 0.0777 + +Total spin-spin coupling tensor J (Hz): + -0.0464 -0.2675 -0.4221 + -0.1865 -0.3053 0.1829 + -0.4030 0.2334 -0.2190 + + Diagonalized JT*J matrix: + + J[17,20](DSO) 1.672 0.269 -1.260 iso= 0.227 + J[17,20](PSO) -1.261 -0.392 0.985 iso= -0.223 + J[17,20](FC) -0.225 -0.225 -0.225 iso= -0.225 + J[17,20](SD) 0.041 0.060 -0.011 iso= 0.030 + J[17,20](SD/FC) -0.172 0.217 -0.045 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) 0.055 -0.070 -0.555 iso= -0.190 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8771 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8295 -1.0504 -0.1391 + 1.3795 -1.6719 -0.0901 + 0.1263 0.0520 -1.1750 +Paramagnetic contribution to J (Hz): + -0.6970 1.0700 0.1386 + -1.3538 1.6268 0.0918 + -0.1424 -0.0519 1.1197 +Fermi-contact contribution to J (Hz): + 0.0830 0.0000 0.0000 + 0.0000 0.0830 0.0000 + 0.0000 0.0000 0.0830 +Spin-dipolar contribution to J (Hz): + 0.0148 -0.0186 0.0011 + 0.0183 0.0075 0.0024 + 0.0019 0.0029 0.0055 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0840 -0.0301 0.0019 + -0.0301 0.0296 0.0029 + 0.0019 0.0029 0.0544 + +Total spin-spin coupling tensor J (Hz): + 0.1463 -0.0291 0.0025 + 0.0139 0.0750 0.0070 + -0.0123 0.0059 0.0877 + + Diagonalized JT*J matrix: + + J[17,21](DSO) -1.470 -1.201 0.654 iso= -0.672 + J[17,21](PSO) 1.437 1.150 -0.537 iso= 0.683 + J[17,21](FC) 0.083 0.083 0.083 iso= 0.083 + J[17,21](SD) 0.006 0.008 0.014 iso= 0.009 + J[17,21](SD/FC) 0.018 0.049 -0.067 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,21](Total) 0.073 0.089 0.147 iso= 0.103 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4100 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3313 -0.5001 -0.1008 + 0.9303 0.7740 -7.4284 + 0.1101 -0.0806 1.8198 +Paramagnetic contribution to J (Hz): + 0.9177 0.6447 -0.0910 + -0.7480 -0.5564 6.7297 + -0.2836 -0.5148 -1.5606 +Fermi-contact contribution to J (Hz): + 5.2381 0.0000 0.0000 + 0.0000 5.2381 0.0000 + 0.0000 0.0000 5.2381 +Spin-dipolar contribution to J (Hz): + 0.0147 0.0820 0.0048 + -0.0356 0.1917 -0.0310 + -0.1244 -0.0292 0.1874 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2561 -0.0832 0.1721 + -0.0832 0.1867 -0.4092 + 0.1721 -0.4092 0.0683 + +Total spin-spin coupling tensor J (Hz): + 4.5831 0.1434 -0.0149 + 0.0634 5.8340 -1.1389 + -0.1258 -1.0338 5.7530 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -1.408 -2.361 5.032 iso= 0.421 + J[18,19](PSO) 0.977 1.948 -4.125 iso= -0.400 + J[18,19](FC) 5.238 5.238 5.238 iso= 5.238 + J[18,19](SD) 0.020 0.148 0.225 iso= 0.131 + J[18,19](SD/FC) -0.254 -0.264 0.517 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 4.573 4.710 6.887 iso= 5.390 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0516 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.1786 -0.4333 -0.1522 + -0.1263 -5.0437 -1.1588 + -0.8213 0.3362 3.3269 +Paramagnetic contribution to J (Hz): + 4.8522 0.4510 -0.0774 + 0.1637 4.7591 0.9750 + 0.6530 -0.5053 -2.7379 +Fermi-contact contribution to J (Hz): + 12.1228 0.0000 0.0000 + 0.0000 12.1228 0.0000 + 0.0000 0.0000 12.1228 +Spin-dipolar contribution to J (Hz): + 0.0597 -0.0141 0.0180 + 0.0128 0.0269 0.0369 + 0.0422 0.0138 0.0002 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0243 -0.2908 0.4719 + -0.2908 -0.1978 0.6076 + 0.4719 0.6076 0.1722 + +Total spin-spin coupling tensor J (Hz): + 11.8804 -0.2872 0.2603 + -0.2405 11.6674 0.4607 + 0.3458 0.4523 12.8842 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -4.035 -4.878 2.017 iso= -2.298 + J[18,20](PSO) 4.014 4.539 -1.680 iso= 2.291 + J[18,20](FC) 12.123 12.123 12.123 iso= 12.123 + J[18,20](SD) 0.009 0.050 0.027 iso= 0.029 + J[18,20](SD/FC) -0.812 0.225 0.586 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) 11.300 12.058 13.074 iso= 12.144 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5023 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4594 0.0529 -3.1258 + 1.8045 -1.1533 -2.3018 + 0.0246 0.1335 -0.6731 +Paramagnetic contribution to J (Hz): + -0.3417 0.0533 2.9585 + -1.6285 1.0757 2.2257 + -0.1830 -0.1770 0.5817 +Fermi-contact contribution to J (Hz): + -0.4325 0.0000 0.0000 + 0.0000 -0.4325 0.0000 + 0.0000 0.0000 -0.4325 +Spin-dipolar contribution to J (Hz): + -0.0412 -0.0146 -0.0077 + 0.0575 -0.0306 0.0180 + 0.0089 0.0410 -0.0056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0080 -0.0973 0.0543 + -0.0973 0.1000 -0.0498 + 0.0543 -0.0498 -0.1077 + +Total spin-spin coupling tensor J (Hz): + -0.3479 -0.0056 -0.1208 + 0.1362 -0.4406 -0.1079 + -0.0952 -0.0523 -0.6373 + + Diagonalized JT*J matrix: + + J[18,21](DSO) 1.784 -1.473 -1.678 iso= -0.456 + J[18,21](PSO) -1.525 1.324 1.517 iso= 0.439 + J[18,21](FC) -0.433 -0.433 -0.433 iso= -0.433 + J[18,21](SD) -0.027 -0.058 0.007 iso= -0.026 + J[18,21](SD/FC) -0.068 0.169 -0.101 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) -0.269 -0.471 -0.686 iso= -0.475 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7764 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.8148 1.8912 0.8480 + -1.0495 0.0861 3.0319 + -2.5772 13.0669 1.1235 +Paramagnetic contribution to J (Hz): + 4.6396 -2.0698 -0.5618 + 0.6238 0.8606 -1.6070 + 2.5967 -11.0166 -0.0066 +Fermi-contact contribution to J (Hz): + -14.8628 0.0000 0.0000 + 0.0000 -14.8628 0.0000 + 0.0000 0.0000 -14.8628 +Spin-dipolar contribution to J (Hz): + -0.0499 -0.2071 0.4790 + -0.4829 0.6515 -0.3953 + 0.1392 0.4061 0.6763 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.7964 2.0904 -1.8943 + 2.0904 -1.3123 0.1438 + -1.8943 0.1438 -1.4815 + +Total spin-spin coupling tensor J (Hz): + -13.2915 1.7046 -1.1290 + 1.1818 -14.5768 1.1735 + -1.7357 2.6002 -14.5511 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -5.415 8.662 -7.852 iso= -1.535 + J[19,20](PSO) 4.076 -5.893 7.311 iso= 1.831 + J[19,20](FC) -14.863 -14.863 -14.863 iso= -14.863 + J[19,20](SD) -0.278 0.670 0.887 iso= 0.426 + J[19,20](SD/FC) 4.184 -1.257 -2.925 iso= 0.001 + --------------- --------------- --------------- --------------- + J[19,20](Total) -12.296 -12.681 -17.443 iso= -14.140 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4796 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7566 -4.6495 -0.3890 + 2.4989 -2.8157 -0.0321 + 0.6681 -0.5244 -0.7450 +Paramagnetic contribution to J (Hz): + -2.8534 4.4745 0.4664 + -2.6672 2.3864 0.0300 + -0.6103 0.4888 0.3001 +Fermi-contact contribution to J (Hz): + 7.9722 0.0000 0.0000 + 0.0000 7.9722 0.0000 + 0.0000 0.0000 7.9722 +Spin-dipolar contribution to J (Hz): + 0.2619 -0.0817 0.0026 + 0.0469 0.2669 0.0267 + 0.0328 0.0486 0.0411 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1988 0.1995 -0.0459 + 0.1995 -0.2452 -0.0456 + -0.0459 -0.0456 0.0462 + +Total spin-spin coupling tensor J (Hz): + 9.3361 -0.0573 0.0340 + 0.0781 7.5646 -0.0210 + 0.0447 -0.0326 7.6146 + + Diagonalized JT*J matrix: + + J[19,21](DSO) -2.661 -0.900 3.757 iso= 0.065 + J[19,21](PSO) 2.218 0.467 -2.852 iso= -0.056 + J[19,21](FC) 7.972 7.972 7.972 iso= 7.972 + J[19,21](SD) 0.258 0.050 0.263 iso= 0.190 + J[19,21](SD/FC) -0.234 0.037 0.197 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) 7.553 7.626 9.337 iso= 8.172 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9191 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0144 0.6306 4.5932 + 2.9457 -3.1324 2.8990 + 1.1352 0.2889 -1.7767 +Paramagnetic contribution to J (Hz): + 0.3478 -0.4689 -4.2465 + -2.6684 2.9220 -2.7892 + -0.7984 -0.2504 1.6037 +Fermi-contact contribution to J (Hz): + 3.6281 0.0000 0.0000 + 0.0000 3.6281 0.0000 + 0.0000 0.0000 3.6281 +Spin-dipolar contribution to J (Hz): + -0.0540 -0.0544 0.0080 + 0.0653 -0.0741 -0.0216 + -0.0540 -0.0526 -0.0264 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6508 0.5003 -0.1934 + 0.5003 0.4030 0.1021 + -0.1934 0.1021 0.2478 + +Total spin-spin coupling tensor J (Hz): + 3.2854 0.6077 0.1612 + 0.8430 3.7466 0.1903 + 0.0893 0.0881 3.6765 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -2.900 -3.245 1.250 iso= -1.632 + J[20,21](PSO) 2.834 2.964 -0.925 iso= 1.625 + J[20,21](FC) 3.628 3.628 3.628 iso= 3.628 + J[20,21](SD) -0.067 -0.006 -0.082 iso= -0.052 + J[20,21](SD/FC) -0.740 0.282 0.459 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) 2.755 3.624 4.330 iso= 3.570 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 8.193 3.583 -0.470 0.101 0.000 + 11 H 8.193 0.000 -14.161 5.289 -0.149 0.044 + 12 H 3.583 -14.161 0.000 12.191 -0.201 0.333 + 13 H -0.470 5.289 12.191 0.000 4.298 -2.771 + 14 H 0.101 -0.149 -0.201 4.298 0.000 10.166 + 15 H 0.000 0.044 0.333 -2.771 10.166 0.000 + 16 H 0.000 0.000 -0.006 0.799 1.001 6.263 + 17 H 0.000 0.000 -0.019 -1.486 0.000 0.998 + 18 H 0.173 -0.339 -0.705 19.613 -1.514 0.811 + 19 H 1.063 -0.261 0.214 -0.338 0.000 0.000 + 20 H -3.767 0.217 3.318 -0.698 -0.023 0.000 + 21 H 9.594 1.051 -3.759 0.173 0.000 0.000 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H 0.000 0.000 0.173 1.063 -3.767 9.594 + 11 H 0.000 0.000 -0.339 -0.261 0.217 1.051 + 12 H -0.006 -0.019 -0.705 0.214 3.318 -3.759 + 13 H 0.799 -1.486 19.613 -0.338 -0.698 0.173 + 14 H 1.001 0.000 -1.514 0.000 -0.023 0.000 + 15 H 6.263 0.998 0.811 0.000 0.000 0.000 + 16 H 0.000 10.144 -2.786 0.044 0.333 0.000 + 17 H 10.144 0.000 4.260 -0.160 -0.190 0.103 + 18 H -2.786 4.260 0.000 5.390 12.144 -0.475 + 19 H 0.044 -0.160 5.390 0.000 -14.140 8.172 + 20 H 0.333 -0.190 12.144 -14.140 0.000 3.570 + 21 H 0.000 0.103 -0.475 8.172 3.570 0.000 + +NMR spin-spin coupling calculation done in 6.1 sec + +Maximum memory used throughout the entire PROP-calculation: 202.6 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 ... 288.243 sec (= 4.804 min) +Startup calculation ... 11.226 sec (= 0.187 min) 3.9 % +SCF iterations ... 108.187 sec (= 1.803 min) 37.5 % +Property integrals ... 12.864 sec (= 0.214 min) 4.5 % +SCF Response ... 148.796 sec (= 2.480 min) 51.6 % +Property calculations ... 7.171 sec (= 0.120 min) 2.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 49 seconds 105 msec