***************** * 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 15:14:34 2026 * Host name: algochem-pc1 * Process ID: 87036 * Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,4} *********************************** *************************************** 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 4.319395 0.231422 -0.312042 C 3.136158 -0.232097 0.163677 C 1.837599 0.240574 -0.258012 C 0.647086 -0.233247 0.227922 C -0.647131 0.232792 -0.187481 C -1.837758 -0.240904 0.298334 C -3.136089 0.232087 -0.123667 C -4.319693 -0.230946 0.351592 H 5.280483 -0.166335 0.046136 H 4.355622 1.025198 -1.076354 H 3.142772 -1.028955 0.929831 H 1.816780 1.037573 -1.024053 H 0.671854 -1.030312 0.993931 H -0.671527 1.029856 -0.953498 H -1.816891 -1.037899 1.064370 H -3.141821 1.028944 -0.889841 H -4.356196 -1.024721 1.115909 H -5.280643 0.166971 -0.006742 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 8.162474 0.437324 -0.589674 1 C 6.0000 0 12.011 5.926480 -0.438600 0.309305 2 C 6.0000 0 12.011 3.472559 0.454619 -0.487572 3 C 6.0000 0 12.011 1.222815 -0.440773 0.430710 4 C 6.0000 0 12.011 -1.222900 0.439913 -0.354288 5 C 6.0000 0 12.011 -3.472859 -0.455243 0.563770 6 C 6.0000 0 12.011 -5.926349 0.438581 -0.233697 7 C 6.0000 0 12.011 -8.163037 -0.436425 0.664413 8 H 1.0000 0 1.008 9.978667 -0.314328 0.087184 9 H 1.0000 0 1.008 8.230933 1.937343 -2.034014 10 H 1.0000 0 1.008 5.938978 -1.944443 1.757126 11 H 1.0000 0 1.008 3.433217 1.960729 -1.935180 12 H 1.0000 0 1.008 1.269620 -1.947008 1.878257 13 H 1.0000 0 1.008 -1.269002 1.946146 -1.801850 14 H 1.0000 0 1.008 -3.433426 -1.961345 2.011368 15 H 1.0000 0 1.008 -5.937181 1.944422 -1.681556 16 H 1.0000 0 1.008 -8.232017 -1.936442 2.108762 17 H 1.0000 0 1.008 -9.978969 0.315529 -0.012741 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356911282469 0.00000000 0.00000000 C 2 1 0 1.444816584707 124.72630819 0.00000000 C 3 2 1 1.370386586174 124.34623100 180.00450441 C 4 3 2 1.436923674041 124.59788962 179.99939650 C 5 4 3 1.370400221749 124.60651851 179.99993900 C 6 5 4 1.444807501241 124.33496668 180.00054962 C 7 6 5 1.356904235746 124.73864017 179.99548622 H 1 2 3 1.100087384928 121.61217377 180.00045999 H 1 2 3 1.102526900828 121.17352231 0.00000000 H 2 1 3 1.105449396796 118.94734593 179.99950878 H 3 2 1 1.105648972524 117.06250914 0.00000000 H 4 3 2 1.105755785031 118.38666833 0.00000000 H 5 4 3 1.105752336286 116.99616279 0.00000000 H 6 5 4 1.105643529810 118.58013742 0.00000000 H 7 6 5 1.105457612281 116.30051516 0.00000000 H 8 7 6 1.102538750395 121.15562930 0.00000000 H 8 7 6 1.100075496021 121.63073391 179.99953691 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.564190711894 0.00000000 0.00000000 C 2 1 0 2.730307658843 124.72630819 0.00000000 C 3 2 1 2.589655345468 124.34623100 180.00450441 C 4 3 2 2.715392219285 124.59788962 179.99939650 C 5 4 3 2.589681112971 124.60651851 179.99993900 C 6 5 4 2.730290493581 124.33496668 180.00054962 C 7 6 5 2.564177395518 124.73864017 179.99548622 H 1 2 3 2.078863880895 121.61217377 180.00045999 H 1 2 3 2.083473897846 121.17352231 0.00000000 H 2 1 3 2.088996614852 118.94734593 179.99950878 H 3 2 1 2.089373758321 117.06250914 0.00000000 H 4 3 2 2.089575604708 118.38666833 0.00000000 H 5 4 3 2.089569087523 116.99616279 0.00000000 H 6 5 4 2.089363473082 118.58013742 0.00000000 H 7 6 5 2.089012139869 116.30051516 0.00000000 H 8 7 6 2.083496290283 121.15562930 0.00000000 H 8 7 6 2.078841414117 121.63073391 179.99953691 --------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 ---------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 ************************************************************ * 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 ... 18 Number of basis functions ... 1110 Number of shells ... 350 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 ... 5640 # of shells in Aux-J ... 1300 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5640 # of shells in Aux-JK ... 1300 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5640 # of shells in Aux-C ... 1300 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 350 => 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 ... 61425 Shell pairs after pre-screening ... 38212 Total number of primitive shell pairs ... 115706 Primitive shell pairs kept ... 57031 la=0 lb=0: 5736 shell pairs la=1 lb=0: 9152 shell pairs la=1 lb=1: 3758 shell pairs la=2 lb=0: 5544 shell pairs la=2 lb=1: 4488 shell pairs la=2 lb=2: 1370 shell pairs la=3 lb=0: 2660 shell pairs la=3 lb=1: 2144 shell pairs la=3 lb=2: 1260 shell pairs la=3 lb=3: 322 shell pairs la=4 lb=0: 694 shell pairs la=4 lb=1: 548 shell pairs la=4 lb=2: 352 shell pairs la=4 lb=3: 158 shell pairs la=4 lb=4: 26 shell pairs Checking whether 4 symmetric matrices of dimension 1110 fit in memory :Max Core in MB = 4096.00 MB in use = 54.23 MB left = 4041.77 MB needed = 18.82 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.7 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.4 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.407420723165 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.208e-05 Time for diagonalization ... 0.135 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.085 sec Total time needed ... 0.229 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 ... 84972 Total number of batches ... 1336 Average number of points per batch ... 63 Average number of grid points per atom ... 4721 Grids setup in 0.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 114.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 5640 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 1110 Nuclear Repulsion ENuc .... 295.4074207232 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.3 sec) Making the grid ... done ( 0.4 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 57.999241641 EX = -43.727393109 EC = -1.854706691 EX+EC = -45.582099801 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 2.5 sec Maximum memory used throughout the entire GUESS-calculation: 93.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -310.3275399209285865 0.00e+00 6.29e-04 2.37e-02 1.28e-01 0.700 5.7 Warning: op=0 Small HOMO/LUMO gap ( 0.084) - skipping pre-diagonalization Will do a full diagonalization 2 -310.4188069666631122 -9.13e-02 4.75e-04 1.37e-02 6.39e-02 0.700 3.4 ***Turning on AO-DIIS*** 3 -310.4543457044681531 -3.55e-02 2.06e-04 3.54e-03 2.16e-02 0.700 2.9 4 -310.4741508808867252 -1.98e-02 3.87e-04 9.48e-03 8.65e-03 0.000 2.7 5 -310.5178747889312376 -4.37e-02 8.38e-05 1.76e-03 6.11e-03 0.000 2.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -310.5183399773472388 -4.65e-04 3.33e-05 6.77e-04 1.53e-03 2.8 *** Restarting incremental Fock matrix formation *** 7 -310.5183788248128280 -3.88e-05 3.21e-05 6.35e-04 3.92e-04 2.7 8 -310.5183653475002643 1.35e-05 1.35e-05 4.62e-04 1.15e-03 2.3 9 -310.5183857521577124 -2.04e-05 8.68e-06 1.55e-04 2.12e-04 2.4 10 -310.5183842594539669 1.49e-06 3.90e-06 1.41e-04 2.41e-04 2.3 11 -310.5183862435571314 -1.98e-06 2.99e-06 8.53e-05 6.69e-05 2.3 12 -310.5183863998003631 -1.56e-07 1.65e-06 6.35e-05 7.63e-05 2.2 13 -310.5183863096906975 9.01e-08 5.96e-07 1.63e-05 6.62e-06 2.3 14 -310.5183862536696893 5.60e-08 5.38e-07 1.48e-05 8.84e-06 2.1 15 -310.5183863161301474 -6.25e-08 1.01e-06 2.14e-05 7.44e-07 2.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.51838616497008 Eh -8449.63486 eV Components: Nuclear Repulsion : 295.40742072316488 Eh 8038.44458 eV Electronic Energy : -605.92580688813496 Eh -16488.07944 eV One Electron Energy: -1001.69257760202470 Eh -27257.44078 eV Two Electron Energy: 395.76677071388974 Eh 10769.36133 eV Virial components: Potential Energy : -619.24221788398245 Eh -16850.43741 eV Kinetic Energy : 308.72383171901231 Eh 8400.80255 eV Virial Ratio : 2.00581281476058 DFT components: N(Alpha) : 29.000039238909 electrons N(Beta) : 29.000039238909 electrons N(Total) : 58.000078477819 electrons E(X) : -44.688391937148 Eh E(C) : -1.859819530163 Eh E(XC) : -46.548211467310 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.2460e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1359e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0094e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5265e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.4413e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.2345e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.901547 -269.4348 1 2.0000 -9.901294 -269.4279 2 2.0000 -9.900894 -269.4170 3 2.0000 -9.900887 -269.4168 4 2.0000 -9.900453 -269.4050 5 2.0000 -9.900434 -269.4045 6 2.0000 -9.891145 -269.1517 7 2.0000 -9.891140 -269.1516 8 2.0000 -0.753175 -20.4949 9 2.0000 -0.728857 -19.8332 10 2.0000 -0.692036 -18.8313 11 2.0000 -0.645096 -17.5540 12 2.0000 -0.573471 -15.6049 13 2.0000 -0.515325 -14.0227 14 2.0000 -0.506917 -13.7939 15 2.0000 -0.492624 -13.4050 16 2.0000 -0.435159 -11.8413 17 2.0000 -0.426434 -11.6039 18 2.0000 -0.399766 -10.8782 19 2.0000 -0.378626 -10.3029 20 2.0000 -0.355012 -9.6604 21 2.0000 -0.343110 -9.3365 22 2.0000 -0.327347 -8.9076 23 2.0000 -0.319117 -8.6836 24 2.0000 -0.313663 -8.5352 25 2.0000 -0.308106 -8.3840 26 2.0000 -0.289906 -7.8888 27 2.0000 -0.245124 -6.6702 28 2.0000 -0.187471 -5.1013 29 0.0000 -0.100579 -2.7369 30 0.0000 -0.034564 -0.9405 31 0.0000 -0.007989 -0.2174 32 0.0000 0.001722 0.0469 33 0.0000 0.004599 0.1251 34 0.0000 0.007658 0.2084 35 0.0000 0.011320 0.3080 36 0.0000 0.014969 0.4073 37 0.0000 0.019690 0.5358 38 0.0000 0.040416 1.0998 39 0.0000 0.044545 1.2121 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.215741 1 C : -0.057992 2 C : -0.069868 3 C : -0.063029 4 C : -0.063045 5 C : -0.069907 6 C : -0.058002 7 C : -0.215681 8 H : 0.107429 9 H : 0.090431 10 H : 0.080256 11 H : 0.063635 12 H : 0.064921 13 H : 0.064920 14 H : 0.063632 15 H : 0.080215 16 H : 0.090406 17 H : 0.107420 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.228222 s : 3.228222 pz : 0.972009 p : 2.921098 px : 0.974899 py : 0.974190 dz2 : 0.007351 d : 0.060680 dxz : 0.013071 dyz : 0.009565 dx2y2 : 0.016978 dxy : 0.013715 f0 : 0.000422 f : 0.005317 f+1 : 0.000781 f-1 : 0.000551 f+2 : 0.000992 f-2 : 0.000808 f+3 : 0.000923 f-3 : 0.000840 g0 : 0.000031 g : 0.000424 g+1 : 0.000046 g-1 : 0.000010 g+2 : 0.000061 g-2 : 0.000018 g+3 : 0.000041 g-3 : 0.000088 g+4 : 0.000053 g-4 : 0.000075 1 C s : 3.163707 s : 3.163707 pz : 0.941759 p : 2.776409 px : 0.891975 py : 0.942676 dz2 : 0.012314 d : 0.109360 dxz : 0.027712 dyz : 0.012017 dx2y2 : 0.029881 dxy : 0.027435 f0 : 0.000532 f : 0.008020 f+1 : 0.001336 f-1 : 0.000671 f+2 : 0.001360 f-2 : 0.001167 f+3 : 0.001807 f-3 : 0.001148 g0 : 0.000045 g : 0.000496 g+1 : 0.000047 g-1 : 0.000010 g+2 : 0.000072 g-2 : 0.000027 g+3 : 0.000052 g-3 : 0.000088 g+4 : 0.000078 g-4 : 0.000077 2 C s : 3.176835 s : 3.176835 pz : 0.938820 p : 2.777371 px : 0.899620 py : 0.938931 dz2 : 0.011898 d : 0.107288 dxz : 0.027812 dyz : 0.011392 dx2y2 : 0.028644 dxy : 0.027543 f0 : 0.000537 f : 0.007893 f+1 : 0.001256 f-1 : 0.000669 f+2 : 0.001368 f-2 : 0.001175 f+3 : 0.001723 f-3 : 0.001164 g0 : 0.000043 g : 0.000481 g+1 : 0.000046 g-1 : 0.000010 g+2 : 0.000069 g-2 : 0.000026 g+3 : 0.000051 g-3 : 0.000086 g+4 : 0.000074 g-4 : 0.000076 3 C s : 3.175078 s : 3.175078 pz : 0.938946 p : 2.772663 px : 0.894544 py : 0.939174 dz2 : 0.011396 d : 0.106798 dxz : 0.028102 dyz : 0.012027 dx2y2 : 0.027585 dxy : 0.027688 f0 : 0.000540 f : 0.008002 f+1 : 0.001294 f-1 : 0.000676 f+2 : 0.001384 f-2 : 0.001177 f+3 : 0.001758 f-3 : 0.001173 g0 : 0.000044 g : 0.000489 g+1 : 0.000047 g-1 : 0.000010 g+2 : 0.000070 g-2 : 0.000027 g+3 : 0.000052 g-3 : 0.000087 g+4 : 0.000076 g-4 : 0.000077 4 C s : 3.175175 s : 3.175175 pz : 0.938948 p : 2.772580 px : 0.894454 py : 0.939178 dz2 : 0.011393 d : 0.106799 dxz : 0.028104 dyz : 0.012030 dx2y2 : 0.027581 dxy : 0.027690 f0 : 0.000540 f : 0.008002 f+1 : 0.001294 f-1 : 0.000676 f+2 : 0.001384 f-2 : 0.001177 f+3 : 0.001758 f-3 : 0.001174 g0 : 0.000044 g : 0.000489 g+1 : 0.000047 g-1 : 0.000010 g+2 : 0.000070 g-2 : 0.000026 g+3 : 0.000052 g-3 : 0.000087 g+4 : 0.000076 g-4 : 0.000077 5 C s : 3.176846 s : 3.176846 pz : 0.938816 p : 2.777405 px : 0.899665 py : 0.938924 dz2 : 0.011899 d : 0.107281 dxz : 0.027809 dyz : 0.011391 dx2y2 : 0.028643 dxy : 0.027540 f0 : 0.000537 f : 0.007893 f+1 : 0.001256 f-1 : 0.000669 f+2 : 0.001368 f-2 : 0.001175 f+3 : 0.001723 f-3 : 0.001164 g0 : 0.000043 g : 0.000482 g+1 : 0.000046 g-1 : 0.000010 g+2 : 0.000069 g-2 : 0.000026 g+3 : 0.000051 g-3 : 0.000086 g+4 : 0.000074 g-4 : 0.000076 6 C s : 3.163712 s : 3.163712 pz : 0.941762 p : 2.776410 px : 0.891969 py : 0.942679 dz2 : 0.012313 d : 0.109365 dxz : 0.027719 dyz : 0.012011 dx2y2 : 0.029881 dxy : 0.027442 f0 : 0.000532 f : 0.008020 f+1 : 0.001336 f-1 : 0.000670 f+2 : 0.001360 f-2 : 0.001167 f+3 : 0.001807 f-3 : 0.001148 g0 : 0.000045 g : 0.000496 g+1 : 0.000047 g-1 : 0.000010 g+2 : 0.000072 g-2 : 0.000026 g+3 : 0.000052 g-3 : 0.000088 g+4 : 0.000078 g-4 : 0.000077 7 C s : 3.228159 s : 3.228159 pz : 0.972041 p : 2.921109 px : 0.974847 py : 0.974221 dz2 : 0.007345 d : 0.060672 dxz : 0.013076 dyz : 0.009559 dx2y2 : 0.016971 dxy : 0.013721 f0 : 0.000423 f : 0.005317 f+1 : 0.000781 f-1 : 0.000550 f+2 : 0.000992 f-2 : 0.000808 f+3 : 0.000923 f-3 : 0.000840 g0 : 0.000031 g : 0.000424 g+1 : 0.000046 g-1 : 0.000010 g+2 : 0.000061 g-2 : 0.000018 g+3 : 0.000041 g-3 : 0.000088 g+4 : 0.000053 g-4 : 0.000075 8 H s : 0.844486 s : 0.844486 pz : 0.015553 p : 0.044286 px : 0.013457 py : 0.015276 dz2 : 0.000442 d : 0.003770 dxz : 0.001044 dyz : 0.000341 dx2y2 : 0.000937 dxy : 0.001007 f0 : 0.000002 f : 0.000029 f+1 : 0.000006 f-1 : 0.000002 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000007 f-3 : 0.000004 9 H s : 0.860568 s : 0.860568 pz : 0.017171 p : 0.045173 px : 0.010934 py : 0.017068 dz2 : 0.001147 d : 0.003800 dxz : 0.000741 dyz : 0.000576 dx2y2 : 0.000534 dxy : 0.000801 f0 : 0.000006 f : 0.000029 f+1 : 0.000002 f-1 : 0.000008 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000002 10 H s : 0.871958 s : 0.871958 pz : 0.016190 p : 0.043906 px : 0.011633 py : 0.016083 dz2 : 0.001149 d : 0.003852 dxz : 0.000808 dyz : 0.000470 dx2y2 : 0.000557 dxy : 0.000869 f0 : 0.000006 f : 0.000028 f+1 : 0.000002 f-1 : 0.000007 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000002 11 H s : 0.887081 s : 0.887081 pz : 0.016770 p : 0.045272 px : 0.011777 py : 0.016725 dz2 : 0.001193 d : 0.003982 dxz : 0.000814 dyz : 0.000505 dx2y2 : 0.000593 dxy : 0.000877 f0 : 0.000006 f : 0.000030 f+1 : 0.000002 f-1 : 0.000008 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000002 12 H s : 0.885762 s : 0.885762 pz : 0.016795 p : 0.045313 px : 0.011762 py : 0.016756 dz2 : 0.001188 d : 0.003974 dxz : 0.000807 dyz : 0.000512 dx2y2 : 0.000600 dxy : 0.000868 f0 : 0.000006 f : 0.000030 f+1 : 0.000002 f-1 : 0.000007 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000002 13 H s : 0.885757 s : 0.885757 pz : 0.016796 p : 0.045318 px : 0.011765 py : 0.016757 dz2 : 0.001188 d : 0.003975 dxz : 0.000807 dyz : 0.000512 dx2y2 : 0.000600 dxy : 0.000869 f0 : 0.000006 f : 0.000030 f+1 : 0.000002 f-1 : 0.000007 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000002 14 H s : 0.887091 s : 0.887091 pz : 0.016768 p : 0.045266 px : 0.011774 py : 0.016724 dz2 : 0.001192 d : 0.003981 dxz : 0.000814 dyz : 0.000505 dx2y2 : 0.000593 dxy : 0.000877 f0 : 0.000006 f : 0.000030 f+1 : 0.000002 f-1 : 0.000008 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000002 15 H s : 0.871997 s : 0.871997 pz : 0.016190 p : 0.043908 px : 0.011635 py : 0.016083 dz2 : 0.001149 d : 0.003852 dxz : 0.000808 dyz : 0.000470 dx2y2 : 0.000557 dxy : 0.000869 f0 : 0.000006 f : 0.000028 f+1 : 0.000002 f-1 : 0.000007 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000002 16 H s : 0.860592 s : 0.860592 pz : 0.017172 p : 0.045173 px : 0.010933 py : 0.017069 dz2 : 0.001147 d : 0.003800 dxz : 0.000741 dyz : 0.000576 dx2y2 : 0.000534 dxy : 0.000801 f0 : 0.000006 f : 0.000029 f+1 : 0.000002 f-1 : 0.000008 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000002 17 H s : 0.844492 s : 0.844492 pz : 0.015553 p : 0.044289 px : 0.013460 py : 0.015276 dz2 : 0.000442 d : 0.003770 dxz : 0.001043 dyz : 0.000341 dx2y2 : 0.000937 dxy : 0.001007 f0 : 0.000002 f : 0.000029 f+1 : 0.000006 f-1 : 0.000002 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000007 f-3 : 0.000004 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.263441 1 C : 0.043107 2 C : 0.080150 3 C : 0.077254 4 C : 0.077250 5 C : 0.080174 6 C : 0.043076 7 C : 0.263434 8 H : -0.112640 9 H : -0.109837 10 H : -0.083005 11 H : -0.079939 12 H : -0.078515 13 H : -0.078516 14 H : -0.079948 15 H : -0.083004 16 H : -0.109834 17 H : -0.112647 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.627390 s : 2.627390 pz : 0.869595 p : 2.743756 px : 0.997657 py : 0.876505 dz2 : 0.038817 d : 0.333299 dxz : 0.070857 dyz : 0.050758 dx2y2 : 0.098125 dxy : 0.074742 f0 : 0.002286 f : 0.030411 f+1 : 0.006142 f-1 : 0.001382 f+2 : 0.003707 f-2 : 0.004785 f+3 : 0.007484 f-3 : 0.004625 g0 : 0.000211 g : 0.001702 g+1 : 0.000186 g-1 : 0.000076 g+2 : 0.000135 g-2 : 0.000178 g+3 : 0.000222 g-3 : 0.000217 g+4 : 0.000266 g-4 : 0.000212 1 C s : 2.614762 s : 2.614762 pz : 0.866582 p : 2.747325 px : 1.007856 py : 0.872887 dz2 : 0.058236 d : 0.543363 dxz : 0.132698 dyz : 0.069811 dx2y2 : 0.147978 dxy : 0.134640 f0 : 0.003365 f : 0.048910 f+1 : 0.010582 f-1 : 0.001659 f+2 : 0.005289 f-2 : 0.007681 f+3 : 0.013562 f-3 : 0.006772 g0 : 0.000307 g : 0.002534 g+1 : 0.000262 g-1 : 0.000099 g+2 : 0.000217 g-2 : 0.000232 g+3 : 0.000314 g-3 : 0.000297 g+4 : 0.000476 g-4 : 0.000331 2 C s : 2.608107 s : 2.608107 pz : 0.862014 p : 2.731664 px : 1.001102 py : 0.868547 dz2 : 0.056405 d : 0.528721 dxz : 0.128673 dyz : 0.070540 dx2y2 : 0.142630 dxy : 0.130473 f0 : 0.003351 f : 0.048869 f+1 : 0.010285 f-1 : 0.001755 f+2 : 0.005501 f-2 : 0.007689 f+3 : 0.013441 f-3 : 0.006846 g0 : 0.000303 g : 0.002488 g+1 : 0.000264 g-1 : 0.000096 g+2 : 0.000217 g-2 : 0.000216 g+3 : 0.000301 g-3 : 0.000290 g+4 : 0.000467 g-4 : 0.000335 3 C s : 2.605877 s : 2.605877 pz : 0.861833 p : 2.732263 px : 1.002103 py : 0.868327 dz2 : 0.056229 d : 0.532720 dxz : 0.130935 dyz : 0.070477 dx2y2 : 0.142493 dxy : 0.132586 f0 : 0.003393 f : 0.049363 f+1 : 0.010510 f-1 : 0.001735 f+2 : 0.005509 f-2 : 0.007681 f+3 : 0.013627 f-3 : 0.006908 g0 : 0.000305 g : 0.002523 g+1 : 0.000267 g-1 : 0.000096 g+2 : 0.000218 g-2 : 0.000222 g+3 : 0.000309 g-3 : 0.000290 g+4 : 0.000474 g-4 : 0.000341 4 C s : 2.605875 s : 2.605875 pz : 0.861822 p : 2.732249 px : 1.002110 py : 0.868317 dz2 : 0.056230 d : 0.532743 dxz : 0.130944 dyz : 0.070470 dx2y2 : 0.142504 dxy : 0.132595 f0 : 0.003393 f : 0.049362 f+1 : 0.010509 f-1 : 0.001735 f+2 : 0.005509 f-2 : 0.007680 f+3 : 0.013627 f-3 : 0.006909 g0 : 0.000305 g : 0.002523 g+1 : 0.000267 g-1 : 0.000096 g+2 : 0.000218 g-2 : 0.000222 g+3 : 0.000309 g-3 : 0.000290 g+4 : 0.000474 g-4 : 0.000341 5 C s : 2.608109 s : 2.608109 pz : 0.862021 p : 2.731667 px : 1.001092 py : 0.868555 dz2 : 0.056400 d : 0.528692 dxz : 0.128667 dyz : 0.070547 dx2y2 : 0.142610 dxy : 0.130468 f0 : 0.003351 f : 0.048871 f+1 : 0.010287 f-1 : 0.001755 f+2 : 0.005499 f-2 : 0.007692 f+3 : 0.013442 f-3 : 0.006845 g0 : 0.000303 g : 0.002488 g+1 : 0.000264 g-1 : 0.000096 g+2 : 0.000217 g-2 : 0.000216 g+3 : 0.000301 g-3 : 0.000290 g+4 : 0.000467 g-4 : 0.000335 6 C s : 2.614761 s : 2.614761 pz : 0.866564 p : 2.747332 px : 1.007901 py : 0.872868 dz2 : 0.058227 d : 0.543387 dxz : 0.132724 dyz : 0.069797 dx2y2 : 0.147971 dxy : 0.134668 f0 : 0.003365 f : 0.048909 f+1 : 0.010581 f-1 : 0.001659 f+2 : 0.005289 f-2 : 0.007679 f+3 : 0.013562 f-3 : 0.006773 g0 : 0.000307 g : 0.002534 g+1 : 0.000262 g-1 : 0.000099 g+2 : 0.000217 g-2 : 0.000232 g+3 : 0.000314 g-3 : 0.000297 g+4 : 0.000476 g-4 : 0.000331 7 C s : 2.627393 s : 2.627393 pz : 0.869592 p : 2.743785 px : 0.997693 py : 0.876501 dz2 : 0.038795 d : 0.333275 dxz : 0.070889 dyz : 0.050717 dx2y2 : 0.098097 dxy : 0.074777 f0 : 0.002287 f : 0.030411 f+1 : 0.006140 f-1 : 0.001381 f+2 : 0.003708 f-2 : 0.004782 f+3 : 0.007483 f-3 : 0.004629 g0 : 0.000211 g : 0.001702 g+1 : 0.000186 g-1 : 0.000076 g+2 : 0.000135 g-2 : 0.000177 g+3 : 0.000221 g-3 : 0.000217 g+4 : 0.000266 g-4 : 0.000213 8 H s : 0.814240 s : 0.814240 pz : 0.070710 p : 0.238872 px : 0.096317 py : 0.071845 dz2 : 0.007459 d : 0.057928 dxz : 0.015000 dyz : 0.004633 dx2y2 : 0.015889 dxy : 0.014946 f0 : 0.000117 f : 0.001601 f+1 : 0.000306 f-1 : 0.000056 f+2 : 0.000220 f-2 : 0.000210 f+3 : 0.000410 f-3 : 0.000282 9 H s : 0.811710 s : 0.811710 pz : 0.090533 p : 0.238454 px : 0.055364 py : 0.092557 dz2 : 0.015059 d : 0.058082 dxz : 0.010676 dyz : 0.012533 dx2y2 : 0.008280 dxy : 0.011534 f0 : 0.000226 f : 0.001592 f+1 : 0.000082 f-1 : 0.000389 f+2 : 0.000240 f-2 : 0.000384 f+3 : 0.000161 f-3 : 0.000110 10 H s : 0.794314 s : 0.794314 pz : 0.087482 p : 0.227951 px : 0.050732 py : 0.089737 dz2 : 0.014637 d : 0.059131 dxz : 0.010975 dyz : 0.013258 dx2y2 : 0.008386 dxy : 0.011876 f0 : 0.000219 f : 0.001609 f+1 : 0.000084 f-1 : 0.000387 f+2 : 0.000247 f-2 : 0.000395 f+3 : 0.000167 f-3 : 0.000110 11 H s : 0.790681 s : 0.790681 pz : 0.088107 p : 0.228102 px : 0.049611 py : 0.090384 dz2 : 0.014941 d : 0.059534 dxz : 0.010922 dyz : 0.013312 dx2y2 : 0.008528 dxy : 0.011830 f0 : 0.000226 f : 0.001622 f+1 : 0.000084 f-1 : 0.000392 f+2 : 0.000246 f-2 : 0.000393 f+3 : 0.000168 f-3 : 0.000113 12 H s : 0.789013 s : 0.789013 pz : 0.087967 p : 0.228322 px : 0.050100 py : 0.090254 dz2 : 0.014874 d : 0.059559 dxz : 0.010974 dyz : 0.013312 dx2y2 : 0.008509 dxy : 0.011891 f0 : 0.000224 f : 0.001620 f+1 : 0.000084 f-1 : 0.000391 f+2 : 0.000246 f-2 : 0.000394 f+3 : 0.000168 f-3 : 0.000113 13 H s : 0.789003 s : 0.789003 pz : 0.087969 p : 0.228331 px : 0.050106 py : 0.090256 dz2 : 0.014874 d : 0.059562 dxz : 0.010975 dyz : 0.013312 dx2y2 : 0.008509 dxy : 0.011891 f0 : 0.000224 f : 0.001620 f+1 : 0.000084 f-1 : 0.000391 f+2 : 0.000246 f-2 : 0.000394 f+3 : 0.000168 f-3 : 0.000113 14 H s : 0.790695 s : 0.790695 pz : 0.088108 p : 0.228099 px : 0.049607 py : 0.090384 dz2 : 0.014941 d : 0.059532 dxz : 0.010922 dyz : 0.013312 dx2y2 : 0.008528 dxy : 0.011830 f0 : 0.000226 f : 0.001622 f+1 : 0.000084 f-1 : 0.000392 f+2 : 0.000246 f-2 : 0.000393 f+3 : 0.000168 f-3 : 0.000113 15 H s : 0.794303 s : 0.794303 pz : 0.087483 p : 0.227960 px : 0.050739 py : 0.089737 dz2 : 0.014636 d : 0.059133 dxz : 0.010977 dyz : 0.013258 dx2y2 : 0.008386 dxy : 0.011877 f0 : 0.000219 f : 0.001609 f+1 : 0.000084 f-1 : 0.000387 f+2 : 0.000247 f-2 : 0.000395 f+3 : 0.000167 f-3 : 0.000110 16 H s : 0.811696 s : 0.811696 pz : 0.090538 p : 0.238462 px : 0.055363 py : 0.092561 dz2 : 0.015059 d : 0.058084 dxz : 0.010677 dyz : 0.012532 dx2y2 : 0.008280 dxy : 0.011535 f0 : 0.000226 f : 0.001592 f+1 : 0.000082 f-1 : 0.000389 f+2 : 0.000240 f-2 : 0.000384 f+3 : 0.000161 f-3 : 0.000110 17 H s : 0.814252 s : 0.814252 pz : 0.070718 p : 0.238868 px : 0.096295 py : 0.071854 dz2 : 0.007461 d : 0.057926 dxz : 0.014996 dyz : 0.004636 dx2y2 : 0.015889 dxy : 0.014942 f0 : 0.000117 f : 0.001601 f+1 : 0.000306 f-1 : 0.000056 f+2 : 0.000220 f-2 : 0.000210 f+3 : 0.000410 f-3 : 0.000282 ***************************** * 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 6.2157 6.0000 -0.2157 3.9055 3.9055 -0.0000 1 C 6.0580 6.0000 -0.0580 3.9479 3.9479 -0.0000 2 C 6.0699 6.0000 -0.0699 3.9555 3.9555 0.0000 3 C 6.0630 6.0000 -0.0630 3.9500 3.9500 0.0000 4 C 6.0630 6.0000 -0.0630 3.9501 3.9501 -0.0000 5 C 6.0699 6.0000 -0.0699 3.9555 3.9555 -0.0000 6 C 6.0580 6.0000 -0.0580 3.9480 3.9480 0.0000 7 C 6.2157 6.0000 -0.2157 3.9055 3.9055 -0.0000 8 H 0.8926 1.0000 0.1074 1.0233 1.0233 0.0000 9 H 0.9096 1.0000 0.0904 1.0402 1.0402 0.0000 10 H 0.9197 1.0000 0.0803 1.0371 1.0371 -0.0000 11 H 0.9364 1.0000 0.0636 1.0496 1.0496 -0.0000 12 H 0.9351 1.0000 0.0649 1.0486 1.0486 0.0000 13 H 0.9351 1.0000 0.0649 1.0486 1.0486 -0.0000 14 H 0.9364 1.0000 0.0636 1.0496 1.0496 -0.0000 15 H 0.9198 1.0000 0.0802 1.0371 1.0371 -0.0000 16 H 0.9096 1.0000 0.0904 1.0402 1.0402 -0.0000 17 H 0.8926 1.0000 0.1074 1.0233 1.0233 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.7057 B( 0-C , 8-H ) : 0.9823 B( 0-C , 9-H ) : 0.9967 B( 1-C , 2-C ) : 1.1660 B( 1-C , 10-H ) : 0.9907 B( 2-C , 3-C ) : 1.5833 B( 2-C , 11-H ) : 0.9980 B( 3-C , 4-C ) : 1.1896 B( 3-C , 12-H ) : 0.9961 B( 4-C , 5-C ) : 1.5833 B( 4-C , 13-H ) : 0.9962 B( 5-C , 6-C ) : 1.1660 B( 5-C , 14-H ) : 0.9980 B( 6-C , 7-C ) : 1.7058 B( 6-C , 15-H ) : 0.9907 B( 7-C , 16-H ) : 0.9967 B( 7-C , 17-H ) : 0.9823 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 43 sec Total time .... 43.870 sec Sum of individual times .... 42.117 sec ( 96.0%) SCF preparation .... 0.732 sec ( 1.7%) Fock matrix formation .... 35.394 sec ( 80.7%) Startup .... 0.227 sec ( 0.6% of F) Split-RI-J .... 29.404 sec ( 83.1% of F) XC integration .... 6.673 sec ( 18.9% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.013 sec ( 15.2% of XC) Density eval. .... 1.986 sec ( 29.8% of XC) XC-Functional eval. .... 0.046 sec ( 0.7% of XC) XC-Potential eval. .... 2.913 sec ( 43.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.608 sec ( 1.4%) Total Energy calculation .... 0.217 sec ( 0.5%) Population analysis .... 0.176 sec ( 0.4%) Orbital Transformation .... 0.561 sec ( 1.3%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.913 sec ( 6.6%) SOSCF solution .... 1.516 sec ( 3.5%) Finished LeanSCF after 43.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 122.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1110 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 ( 10 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 10 nuclei) Geometric perturbations ... NO ( 18 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0001, -0.0001, 0.0379) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 1.9 sec) Calculating integrals ... SD/FC/EFG integrals done ( 1.6 sec) Property integrals calculated in 3.6 sec Maximum memory used throughout the entire PROPINT-calculation: 127.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.518386164970 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1110 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 ... -0.000085 -0.000062 0.037858 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 54 perturbations) Nucleus-orbit perturbations ... YES ( 24 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 56 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 24 Total number of triplet perturbations ... 56 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 ... 1110 Dimension of the CPSCF-problem ... 31349 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 24 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.0562e-17 ( 0.9 sec 24/ 24 done) CP-SCF equations solved in 1.0 sec Response densities calculated in 0.6 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1110 Dimension of the CPSCF-problem ... 31349 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 56 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.5479e-01 ( 9.8 sec 0/ 56 done) ITERATION 1: ||err||_max = 1.1229e-01 ( 9.3 sec 0/ 56 done) ITERATION 2: ||err||_max = 4.2241e-02 ( 9.4 sec 0/ 56 done) ITERATION 3: ||err||_max = 9.7901e-03 ( 9.6 sec 0/ 56 done) ITERATION 4: ||err||_max = 1.5886e-03 ( 9.8 sec 5/ 56 done) ITERATION 5: ||err||_max = 3.2814e-04 ( 9.0 sec 47/ 56 done) ITERATION 6: ||err||_max = 5.2211e-05 ( 1.6 sec 56/ 56 done) CP-SCF equations solved in 58.8 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1160.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1110 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 ... -0.000085 -0.000062 0.037858 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 ( 10 nuclei, 28 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 : -310.5183861649700816 Eh Basis : AO X Y Z Electronic contribution: -0.000525047 -0.000634418 0.000623062 Nuclear contribution : 0.000827238 0.000610292 -0.000606896 ----------------------------------------- Total Dipole Moment : 0.000302191 -0.000024125 0.000016166 ----------------------------------------- Magnitude (a.u.) : 0.000303584 Magnitude (Debye) : 0.000771648 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.645880 0.018738 0.018210 Rotational constants in MHz : 19363.004775 561.765402 545.926807 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000301 0.000042 0.000000 x,y,z [Debye]: 0.000764 0.000107 0.000001 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 28 ---- Number of nuclear pairs to calculate DSO terms: 28 Number of nuclear pairs to calculate PSO terms: 28 Number of nuclear pairs to calculate FC terms: 28 Number of nuclear pairs to calculate SD terms: 28 Number of nuclear pairs to calculate SD/FC terms: 28 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.3 sec) Processing PSO nuclear pairs ... done ( 0.6 sec) Processing SD/FC nuclear pairs ... done ( 1.2 sec) ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8802 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.8743 -1.3999 1.3226 -8.1389 -1.9445 -4.4706 7.8038 -4.6414 -2.5415 Paramagnetic contribution to J (Hz): 6.4164 1.0543 -1.0351 6.8191 2.3766 2.9092 -6.5792 3.0553 2.8097 Fermi-contact contribution to J (Hz): 2.5016 0.0000 0.0000 0.0000 2.5016 0.0000 0.0000 0.0000 2.5016 Spin-dipolar contribution to J (Hz): 0.8104 0.9336 -0.9223 -0.7867 0.2818 -0.3959 0.7327 -0.4394 0.2536 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.9977 -0.1175 0.2557 -0.1175 0.9026 2.6047 0.2557 2.6047 1.0949 Total spin-spin coupling tensor J (Hz): 1.8564 0.4706 -0.3791 -2.2241 4.1181 0.6474 2.2130 0.5792 4.1183 Diagonalized JT*J matrix: J[8,9](DSO) -8.243 -6.807 4.690 iso= -3.453 J[8,9](PSO) 8.376 5.581 -2.354 iso= 3.868 J[8,9](FC) 2.502 2.502 2.502 iso= 2.502 J[8,9](SD) 0.865 -0.150 0.632 iso= 0.449 J[8,9](SD/FC) -2.059 3.607 -1.548 iso= -0.000 --------------- --------------- --------------- --------------- J[8,9](Total) 1.440 4.732 3.921 iso= 3.364 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4688 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4860 -0.2805 0.1908 4.8144 -1.7124 -0.0472 -4.7089 0.0818 -1.5941 Paramagnetic contribution to J (Hz): -1.0997 1.1266 -1.0264 -4.3590 1.1681 0.0978 4.2491 -0.0411 1.0870 Fermi-contact contribution to J (Hz): 10.5783 0.0000 0.0000 0.0000 10.5783 0.0000 0.0000 0.0000 10.5783 Spin-dipolar contribution to J (Hz): 0.1268 -0.2358 0.2202 0.3388 -0.0285 -0.1156 -0.3328 -0.1013 -0.0340 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1532 -0.2130 0.2128 -0.2130 0.0781 0.0888 0.2128 0.0888 0.0750 Total spin-spin coupling tensor J (Hz): 10.9382 0.3973 -0.4026 0.5811 10.0837 0.0238 -0.5798 0.0282 10.1121 Diagonalized JT*J matrix: J[8,10](DSO) -3.639 -1.635 3.454 iso= -0.607 J[8,10](PSO) 2.515 1.155 -2.515 iso= 0.385 J[8,10](FC) 10.578 10.578 10.578 iso= 10.578 J[8,10](SD) 0.025 -0.140 0.180 iso= 0.021 J[8,10](SD/FC) 0.209 0.165 -0.374 iso= -0.000 --------------- --------------- --------------- --------------- J[8,10](Total) 9.687 10.124 11.322 iso= 10.378 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8199 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2754 -0.8374 0.7440 -2.2391 -2.2654 -0.3578 2.0923 -0.3933 -2.3711 Paramagnetic contribution to J (Hz): 0.3989 0.7784 -0.6939 2.1714 2.1071 0.3816 -2.0337 0.4169 2.2116 Fermi-contact contribution to J (Hz): -0.9229 0.0000 0.0000 0.0000 -0.9229 0.0000 0.0000 0.0000 -0.9229 Spin-dipolar contribution to J (Hz): 0.0157 0.0973 -0.0940 -0.0868 0.0162 -0.0167 0.0829 -0.0213 0.0149 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2348 0.2520 -0.2293 0.2520 0.1049 0.1614 -0.2293 0.1614 0.1298 Total spin-spin coupling tensor J (Hz): -1.0185 0.2903 -0.2732 0.0975 -0.9600 0.1685 -0.0878 0.1637 -0.9376 Diagonalized JT*J matrix: J[8,11](DSO) -2.696 -2.853 0.637 iso= -1.637 J[8,11](PSO) 2.561 2.790 -0.633 iso= 1.573 J[8,11](FC) -0.923 -0.923 -0.923 iso= -0.923 J[8,11](SD) -0.003 0.030 0.021 iso= 0.016 J[8,11](SD/FC) 0.279 0.157 -0.436 iso= -0.000 --------------- --------------- --------------- --------------- J[8,11](Total) -0.782 -0.800 -1.334 iso= -0.972 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7837 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3341 -0.2472 0.1967 1.2928 -1.3518 0.0290 -1.2845 0.0680 -1.3204 Paramagnetic contribution to J (Hz): -0.2044 0.2734 -0.2266 -1.2680 1.3290 -0.0637 1.2559 -0.1027 1.2964 Fermi-contact contribution to J (Hz): 0.7400 0.0000 0.0000 0.0000 0.7400 0.0000 0.0000 0.0000 0.7400 Spin-dipolar contribution to J (Hz): -0.0729 -0.1551 0.1513 0.1639 -0.0367 0.0390 -0.1556 0.0470 -0.0331 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1585 -0.1870 0.1866 -0.1870 0.0831 0.0232 0.1866 0.0232 0.0754 Total spin-spin coupling tensor J (Hz): 0.6382 -0.3160 0.3079 0.0016 0.7637 0.0275 0.0024 0.0355 0.7582 Diagonalized JT*J matrix: J[8,12](DSO) 0.555 -1.288 -1.605 iso= -0.779 J[8,12](PSO) -0.421 1.229 1.613 iso= 0.807 J[8,12](FC) 0.740 0.740 0.740 iso= 0.740 J[8,12](SD) -0.070 0.008 -0.081 iso= -0.048 J[8,12](SD/FC) -0.334 0.102 0.232 iso= -0.000 --------------- --------------- --------------- --------------- J[8,12](Total) 0.469 0.792 0.899 iso= 0.720 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1169 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.4051 1.3194 -1.2627 1.8729 -1.9128 -3.1714 -1.7949 -3.1573 -2.0793 Paramagnetic contribution to J (Hz): 5.2389 -1.0095 0.9613 -1.4895 1.4897 3.2800 1.4228 3.2678 1.6824 Fermi-contact contribution to J (Hz): 17.7964 0.0000 0.0000 0.0000 17.7964 0.0000 0.0000 0.0000 17.7964 Spin-dipolar contribution to J (Hz): 0.3941 0.0006 -0.0116 -0.0768 0.0683 -0.1065 0.0628 -0.1084 0.0583 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.1879 -0.3309 0.3594 -0.3309 0.6080 -0.1428 0.3594 -0.1428 0.5800 Total spin-spin coupling tensor J (Hz): 16.8365 -0.0205 0.0463 -0.0243 18.0497 -0.1407 0.0501 -0.1407 18.0379 Diagonalized JT*J matrix: J[9,10](DSO) -5.234 -5.161 0.998 iso= -3.132 J[9,10](PSO) 5.103 4.861 -1.553 iso= 2.804 J[9,10](FC) 17.796 17.796 17.796 iso= 17.796 J[9,10](SD) 0.391 -0.044 0.175 iso= 0.174 J[9,10](SD/FC) -1.222 0.451 0.770 iso= 0.000 --------------- --------------- --------------- --------------- J[9,10](Total) 16.834 17.903 18.186 iso= 17.641 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5394 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.0315 2.0023 -1.9701 -2.1864 0.3053 0.9867 2.0585 0.8807 0.3746 Paramagnetic contribution to J (Hz): -2.2692 -2.0409 1.9788 2.2361 -0.7351 -0.9232 -2.1347 -0.8150 -0.7983 Fermi-contact contribution to J (Hz): -0.8463 0.0000 0.0000 0.0000 -0.8463 0.0000 0.0000 0.0000 -0.8463 Spin-dipolar contribution to J (Hz): -0.0043 -0.0978 0.0941 0.1026 -0.0145 0.0033 -0.0987 0.0083 -0.0139 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7612 0.0262 -0.0457 0.0262 -0.3935 0.3069 -0.0457 0.3069 -0.3677 Total spin-spin coupling tensor J (Hz): 0.6730 -0.1102 0.0570 0.1784 -1.6841 0.3737 -0.2206 0.3810 -1.6516 Diagonalized JT*J matrix: J[9,11](DSO) 2.893 1.274 -0.456 iso= 1.237 J[9,11](PSO) -2.158 -1.636 -0.008 iso= -1.268 J[9,11](FC) -0.846 -0.846 -0.846 iso= -0.846 J[9,11](SD) -0.004 -0.008 -0.021 iso= -0.011 J[9,11](SD/FC) 0.736 -0.074 -0.662 iso= 0.000 --------------- --------------- --------------- --------------- J[9,11](Total) 0.622 -1.291 -1.993 iso= -0.888 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6991 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2175 1.0640 -1.0390 1.2206 -1.0963 -0.7444 -1.1897 -0.7405 -1.0958 Paramagnetic contribution to J (Hz): 1.2833 -1.0149 0.9884 -1.1691 1.1009 0.6725 1.1368 0.6687 1.0975 Fermi-contact contribution to J (Hz): 0.7457 0.0000 0.0000 0.0000 0.7457 0.0000 0.0000 0.0000 0.7457 Spin-dipolar contribution to J (Hz): 0.1965 0.0264 -0.0305 -0.0250 0.1073 -0.1051 0.0190 -0.1064 0.0992 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5930 -0.0005 0.0184 -0.0005 0.3040 -0.1874 0.0184 -0.1874 0.2890 Total spin-spin coupling tensor J (Hz): 0.4151 0.0750 -0.0627 0.0260 1.1616 -0.3645 -0.0155 -0.3657 1.1356 Diagonalized JT*J matrix: J[9,12](DSO) -1.343 -1.838 -0.228 iso= -1.137 J[9,12](PSO) 1.403 1.769 0.309 iso= 1.161 J[9,12](FC) 0.746 0.746 0.746 iso= 0.746 J[9,12](SD) 0.196 -0.003 0.209 iso= 0.134 J[9,12](SD/FC) -0.590 0.109 0.481 iso= 0.000 --------------- --------------- --------------- --------------- J[9,12](Total) 0.412 0.783 1.517 iso= 0.904 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1379 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.2165 -1.7274 1.6729 -1.8274 -1.5213 -3.0645 1.7693 -3.0673 -1.8509 Paramagnetic contribution to J (Hz): 5.0834 1.4753 -1.4340 1.5819 1.3833 2.9421 -1.5367 2.9450 1.6909 Fermi-contact contribution to J (Hz): 12.1849 0.0000 0.0000 0.0000 12.1849 0.0000 0.0000 0.0000 12.1849 Spin-dipolar contribution to J (Hz): -0.0246 0.0517 -0.0485 0.0350 -0.0340 0.0553 -0.0324 0.0549 -0.0275 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6334 0.3614 -0.3201 0.3614 0.3027 0.1286 -0.3201 0.1286 0.3307 Total spin-spin coupling tensor J (Hz): 11.3939 0.1611 -0.1297 0.1509 12.3157 0.0615 -0.1200 0.0612 12.3281 Diagonalized JT*J matrix: J[10,11](DSO) -3.885 0.052 -4.756 iso= -2.863 J[10,11](PSO) 3.900 -0.226 4.484 iso= 2.719 J[10,11](FC) 12.185 12.185 12.185 iso= 12.185 J[10,11](SD) -0.052 -0.058 0.024 iso= -0.029 J[10,11](SD/FC) -0.797 0.351 0.446 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 11.350 12.304 12.384 iso= 12.013 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4717 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2576 -2.1186 1.9978 2.2309 0.6527 0.9484 -2.1854 1.0590 0.7349 Paramagnetic contribution to J (Hz): -2.4533 2.1571 -2.0648 -2.2493 -1.1028 -0.8795 2.1730 -0.9915 -1.1784 Fermi-contact contribution to J (Hz): -0.6216 0.0000 0.0000 0.0000 -0.6216 0.0000 0.0000 0.0000 -0.6216 Spin-dipolar contribution to J (Hz): 0.0538 0.0959 -0.0937 -0.0960 0.0160 -0.0266 0.0906 -0.0314 0.0138 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7456 0.0239 -0.0448 0.0239 -0.3828 0.2351 -0.0448 0.2351 -0.3628 Total spin-spin coupling tensor J (Hz): 0.9821 0.1582 -0.2055 -0.0905 -1.4386 0.2774 0.0334 0.2713 -1.4141 Diagonalized JT*J matrix: J[10,12](DSO) 3.088 1.698 -0.140 iso= 1.548 J[10,12](PSO) -2.344 -2.077 -0.313 iso= -1.578 J[10,12](FC) -0.622 -0.622 -0.622 iso= -0.622 J[10,12](SD) 0.053 -0.014 0.045 iso= 0.028 J[10,12](SD/FC) 0.678 -0.138 -0.540 iso= -0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 0.853 -1.152 -1.571 iso= -0.624 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7259 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0977 -1.1731 1.1127 -1.2074 -0.9727 -0.6791 1.1457 -0.6800 -1.0857 Paramagnetic contribution to J (Hz): 1.1526 1.1149 -1.0597 1.1489 0.9542 0.6352 -1.0925 0.6362 1.0609 Fermi-contact contribution to J (Hz): 0.1840 0.0000 0.0000 0.0000 0.1840 0.0000 0.0000 0.0000 0.1840 Spin-dipolar contribution to J (Hz): 0.0257 0.0020 -0.0021 -0.0026 0.0156 0.0021 0.0023 0.0019 0.0158 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2270 -0.0115 0.0199 -0.0115 0.1136 0.0075 0.0199 0.0075 0.1134 Total spin-spin coupling tensor J (Hz): 0.0375 -0.0677 0.0707 -0.0725 0.2947 -0.0342 0.0754 -0.0343 0.2884 Diagonalized JT*J matrix: J[10,13](DSO) -1.993 -1.711 0.547 iso= -1.052 J[10,13](PSO) 1.998 1.645 -0.475 iso= 1.056 J[10,13](FC) 0.184 0.184 0.184 iso= 0.184 J[10,13](SD) 0.024 0.018 0.015 iso= 0.019 J[10,13](SD/FC) -0.208 0.121 0.087 iso= -0.000 --------------- --------------- --------------- --------------- J[10,13](Total) 0.006 0.257 0.358 iso= 0.207 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9615 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6446 -0.7916 0.7433 0.8235 -0.2985 0.2050 -0.8100 0.2460 -0.2796 Paramagnetic contribution to J (Hz): -0.5314 0.7924 -0.7481 -0.8269 0.2553 -0.2079 0.8092 -0.2491 0.2362 Fermi-contact contribution to J (Hz): -0.1432 0.0000 0.0000 0.0000 -0.1432 0.0000 0.0000 0.0000 -0.1432 Spin-dipolar contribution to J (Hz): -0.0324 -0.0047 0.0055 0.0043 0.0027 0.0028 -0.0032 0.0031 0.0029 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1103 -0.0001 -0.0036 -0.0001 -0.0559 0.0199 -0.0036 0.0199 -0.0543 Total spin-spin coupling tensor J (Hz): 0.0479 -0.0040 -0.0029 0.0009 -0.2396 0.0198 -0.0076 0.0200 -0.2380 Diagonalized JT*J matrix: J[10,14](DSO) 0.646 -0.064 -0.516 iso= 0.022 J[10,14](PSO) -0.533 0.017 0.475 iso= -0.013 J[10,14](FC) -0.143 -0.143 -0.143 iso= -0.143 J[10,14](SD) -0.032 0.006 -0.000 iso= -0.009 J[10,14](SD/FC) 0.110 -0.035 -0.075 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 0.048 -0.219 -0.259 iso= -0.143 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1079 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.6690 1.5601 -1.4813 1.5953 -1.5055 -3.3158 -1.5152 -3.3149 -1.6841 Paramagnetic contribution to J (Hz): 5.4641 -1.2392 1.1705 -1.2739 1.1217 3.3990 1.2039 3.3982 1.3231 Fermi-contact contribution to J (Hz): 15.3852 0.0000 0.0000 0.0000 15.3852 0.0000 0.0000 0.0000 15.3852 Spin-dipolar contribution to J (Hz): 0.3172 -0.0290 0.0191 -0.0399 0.0718 -0.0945 0.0297 -0.0948 0.0630 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.0876 -0.4155 0.4380 -0.4155 0.5587 -0.1064 0.4380 -0.1064 0.5291 Total spin-spin coupling tensor J (Hz): 14.4099 -0.1236 0.1463 -0.1340 15.6319 -0.1176 0.1564 -0.1179 15.6163 Diagonalized JT*J matrix: J[11,12](DSO) -4.896 -4.911 0.948 iso= -2.953 J[11,12](PSO) 4.813 4.622 -1.526 iso= 2.636 J[11,12](FC) 15.385 15.385 15.385 iso= 15.385 J[11,12](SD) 0.302 -0.027 0.177 iso= 0.151 J[11,12](SD/FC) -1.224 0.437 0.787 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 14.381 15.506 15.771 iso= 15.219 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4893 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2305 2.2019 -2.1558 -2.1387 0.6956 1.0539 2.0191 0.9438 0.7759 Paramagnetic contribution to J (Hz): -2.4352 -2.2233 2.1467 2.1864 -1.1405 -0.9878 -2.0947 -0.8759 -1.2142 Fermi-contact contribution to J (Hz): -0.7312 0.0000 0.0000 0.0000 -0.7312 0.0000 0.0000 0.0000 -0.7312 Spin-dipolar contribution to J (Hz): 0.0312 -0.0974 0.0927 0.0997 0.0030 -0.0145 -0.0967 -0.0096 0.0021 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7656 0.0303 -0.0508 0.0303 -0.3943 0.2689 -0.0508 0.2689 -0.3713 Total spin-spin coupling tensor J (Hz): 0.8609 -0.0886 0.0328 0.1777 -1.5675 0.3206 -0.2231 0.3273 -1.5387 Diagonalized JT*J matrix: J[11,13](DSO) 3.108 1.735 -0.140 iso= 1.567 J[11,13](PSO) -2.353 -2.110 -0.327 iso= -1.597 J[11,13](FC) -0.731 -0.731 -0.731 iso= -0.731 J[11,13](SD) 0.031 -0.009 0.014 iso= 0.012 J[11,13](SD/FC) 0.727 -0.114 -0.614 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 0.782 -1.229 -1.798 iso= -0.748 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6768 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2860 1.1777 -1.1443 1.1777 -0.9604 -0.7813 -1.1443 -0.7813 -0.9612 Paramagnetic contribution to J (Hz): 1.3503 -1.1279 1.0931 -1.1279 0.9652 0.7103 1.0931 0.7103 0.9631 Fermi-contact contribution to J (Hz): 0.7106 0.0000 0.0000 0.0000 0.7106 0.0000 0.0000 0.0000 0.7106 Spin-dipolar contribution to J (Hz): 0.1718 0.0001 -0.0044 0.0000 0.1053 -0.1020 -0.0044 -0.1020 0.0976 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5428 -0.0136 0.0291 -0.0136 0.2792 -0.1865 0.0291 -0.1865 0.2636 Total spin-spin coupling tensor J (Hz): 0.4038 0.0362 -0.0265 0.0362 1.0999 -0.3595 -0.0265 -0.3595 1.0737 Diagonalized JT*J matrix: J[11,14](DSO) -1.423 -1.742 -0.043 iso= -1.069 J[11,14](PSO) 1.482 1.674 0.123 iso= 1.093 J[11,14](FC) 0.711 0.711 0.711 iso= 0.711 J[11,14](SD) 0.172 -0.001 0.204 iso= 0.125 J[11,14](SD/FC) -0.539 0.085 0.454 iso= -0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 0.402 0.727 1.448 iso= 0.859 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9604 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6450 0.8237 -0.8102 -0.7920 -0.2979 0.2462 0.7436 0.2051 -0.2790 Paramagnetic contribution to J (Hz): -0.5317 -0.8271 0.8094 0.7927 0.2546 -0.2492 -0.7485 -0.2081 0.2356 Fermi-contact contribution to J (Hz): -0.1430 0.0000 0.0000 0.0000 -0.1430 0.0000 0.0000 0.0000 -0.1430 Spin-dipolar contribution to J (Hz): -0.0323 0.0042 -0.0031 -0.0047 0.0028 0.0030 0.0054 0.0028 0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1101 -0.0004 -0.0033 -0.0004 -0.0558 0.0198 -0.0033 0.0198 -0.0542 Total spin-spin coupling tensor J (Hz): 0.0481 0.0005 -0.0072 -0.0043 -0.2393 0.0198 -0.0027 0.0197 -0.2377 Diagonalized JT*J matrix: J[11,15](DSO) 0.645 -0.063 -0.514 iso= 0.023 J[11,15](PSO) -0.531 0.016 0.473 iso= -0.014 J[11,15](FC) -0.143 -0.143 -0.143 iso= -0.143 J[11,15](SD) -0.032 0.006 -0.000 iso= -0.009 J[11,15](SD/FC) 0.110 -0.035 -0.075 iso= 0.000 --------------- --------------- --------------- --------------- J[11,15](Total) 0.048 -0.219 -0.258 iso= -0.143 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1371 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.2167 -1.8103 1.7554 -1.8106 -1.4164 -3.0698 1.7557 -3.0698 -1.7478 Paramagnetic contribution to J (Hz): 5.0847 1.5568 -1.5152 1.5571 1.2555 2.9662 -1.5155 2.9663 1.5660 Fermi-contact contribution to J (Hz): 12.4263 0.0000 0.0000 0.0000 12.4263 0.0000 0.0000 0.0000 12.4263 Spin-dipolar contribution to J (Hz): -0.0089 0.0438 -0.0414 0.0438 -0.0306 0.0474 -0.0414 0.0474 -0.0247 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6567 0.3523 -0.3108 0.3523 0.3151 0.1139 -0.3108 0.1139 0.3416 Total spin-spin coupling tensor J (Hz): 11.6287 0.1426 -0.1120 0.1425 12.5499 0.0578 -0.1119 0.0578 12.5615 Diagonalized JT*J matrix: J[12,13](DSO) -3.994 0.269 -4.656 iso= -2.794 J[12,13](PSO) 3.998 -0.472 4.381 iso= 2.635 J[12,13](FC) 12.426 12.426 12.426 iso= 12.426 J[12,13](SD) -0.035 -0.050 0.020 iso= -0.021 J[12,13](SD/FC) -0.804 0.361 0.443 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 11.592 12.534 12.614 iso= 12.247 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4898 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2295 -2.1386 2.0190 2.2013 0.6945 0.9436 -2.1553 1.0537 0.7748 Paramagnetic contribution to J (Hz): -2.4346 2.1863 -2.0946 -2.2228 -1.1392 -0.8757 2.1462 -0.9876 -1.2129 Fermi-contact contribution to J (Hz): -0.7311 0.0000 0.0000 0.0000 -0.7311 0.0000 0.0000 0.0000 -0.7311 Spin-dipolar contribution to J (Hz): 0.0311 0.0997 -0.0967 -0.0975 0.0029 -0.0096 0.0927 -0.0144 0.0021 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7650 0.0298 -0.0503 0.0298 -0.3940 0.2688 -0.0503 0.2688 -0.3710 Total spin-spin coupling tensor J (Hz): 0.8599 0.1772 -0.2225 -0.0891 -1.5668 0.3271 0.0334 0.3205 -1.5380 Diagonalized JT*J matrix: J[12,14](DSO) 3.144 1.734 -0.179 iso= 1.566 J[12,14](PSO) -2.384 -2.108 -0.294 iso= -1.596 J[12,14](FC) -0.731 -0.731 -0.731 iso= -0.731 J[12,14](SD) 0.030 -0.009 0.015 iso= 0.012 J[12,14](SD/FC) 0.723 -0.114 -0.609 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 0.781 -1.229 -1.797 iso= -0.748 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7258 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0984 -1.2072 1.1456 -1.1732 -0.9724 -0.6803 1.1128 -0.6794 -1.0854 Paramagnetic contribution to J (Hz): 1.1532 1.1487 -1.0924 1.1150 0.9539 0.6365 -1.0599 0.6356 1.0607 Fermi-contact contribution to J (Hz): 0.1838 0.0000 0.0000 0.0000 0.1838 0.0000 0.0000 0.0000 0.1838 Spin-dipolar contribution to J (Hz): 0.0256 -0.0026 0.0023 0.0020 0.0156 0.0020 -0.0021 0.0021 0.0157 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2269 -0.0114 0.0198 -0.0114 0.1135 0.0076 0.0198 0.0076 0.1133 Total spin-spin coupling tensor J (Hz): 0.0373 -0.0725 0.0753 -0.0676 0.2943 -0.0342 0.0706 -0.0341 0.2880 Diagonalized JT*J matrix: J[12,15](DSO) -1.951 -1.711 0.506 iso= -1.052 J[12,15](PSO) 1.959 1.645 -0.436 iso= 1.056 J[12,15](FC) 0.184 0.184 0.184 iso= 0.184 J[12,15](SD) 0.024 0.018 0.015 iso= 0.019 J[12,15](SD/FC) -0.211 0.121 0.090 iso= -0.000 --------------- --------------- --------------- --------------- J[12,15](Total) 0.005 0.257 0.357 iso= 0.207 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1079 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.6684 1.5958 -1.5157 1.5612 -1.5059 -3.3146 -1.4824 -3.3154 -1.6844 Paramagnetic contribution to J (Hz): 5.4636 -1.2745 1.2045 -1.2402 1.1219 3.3979 1.1715 3.3988 1.3233 Fermi-contact contribution to J (Hz): 15.3835 0.0000 0.0000 0.0000 15.3835 0.0000 0.0000 0.0000 15.3835 Spin-dipolar contribution to J (Hz): 0.3170 -0.0398 0.0296 -0.0290 0.0717 -0.0947 0.0191 -0.0944 0.0629 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.0875 -0.4151 0.4376 -0.4151 0.5586 -0.1062 0.4376 -0.1062 0.5290 Total spin-spin coupling tensor J (Hz): 14.4083 -0.1337 0.1560 -0.1231 15.6299 -0.1175 0.1458 -0.1173 15.6143 Diagonalized JT*J matrix: J[13,14](DSO) -4.900 -4.911 0.952 iso= -2.953 J[13,14](PSO) 4.817 4.622 -1.530 iso= 2.636 J[13,14](FC) 15.384 15.384 15.384 iso= 15.384 J[13,14](SD) 0.302 -0.028 0.177 iso= 0.151 J[13,14](SD/FC) -1.223 0.438 0.786 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 14.379 15.505 15.768 iso= 15.217 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4711 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2592 2.2308 -2.1853 -2.1197 0.6542 1.0594 1.9988 0.9488 0.7364 Paramagnetic contribution to J (Hz): -2.4543 -2.2494 2.1731 2.1578 -1.1047 -0.9918 -2.0656 -0.8798 -1.1803 Fermi-contact contribution to J (Hz): -0.6217 0.0000 0.0000 0.0000 -0.6217 0.0000 0.0000 0.0000 -0.6217 Spin-dipolar contribution to J (Hz): 0.0538 -0.0960 0.0906 0.0960 0.0160 -0.0314 -0.0938 -0.0266 0.0138 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7466 0.0238 -0.0447 0.0238 -0.3834 0.2353 -0.0447 0.2353 -0.3633 Total spin-spin coupling tensor J (Hz): 0.9837 -0.0909 0.0338 0.1579 -1.4396 0.2716 -0.2053 0.2777 -1.4151 Diagonalized JT*J matrix: J[13,15](DSO) 3.084 1.700 -0.133 iso= 1.550 J[13,15](PSO) -2.346 -2.079 -0.315 iso= -1.580 J[13,15](FC) -0.622 -0.622 -0.622 iso= -0.622 J[13,15](SD) 0.054 -0.014 0.044 iso= 0.028 J[13,15](SD/FC) 0.684 -0.138 -0.546 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 0.854 -1.153 -1.572 iso= -0.624 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6990 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2165 1.2208 -1.1899 1.0641 -1.0968 -0.7400 -1.0391 -0.7439 -1.0963 Paramagnetic contribution to J (Hz): 1.2824 -1.1693 1.1370 -1.0151 1.1013 0.6682 0.9886 0.6720 1.0979 Fermi-contact contribution to J (Hz): 0.7457 0.0000 0.0000 0.0000 0.7457 0.0000 0.0000 0.0000 0.7457 Spin-dipolar contribution to J (Hz): 0.1965 -0.0249 0.0189 0.0264 0.1073 -0.1064 -0.0304 -0.1051 0.0992 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5930 -0.0003 0.0182 -0.0003 0.3040 -0.1874 0.0182 -0.1874 0.2890 Total spin-spin coupling tensor J (Hz): 0.4151 0.0263 -0.0158 0.0752 1.1616 -0.3657 -0.0629 -0.3645 1.1356 Diagonalized JT*J matrix: J[13,16](DSO) -1.451 -1.838 -0.120 iso= -1.137 J[13,16](PSO) 1.506 1.769 0.206 iso= 1.161 J[13,16](FC) 0.746 0.746 0.746 iso= 0.746 J[13,16](SD) 0.196 -0.003 0.210 iso= 0.134 J[13,16](SD/FC) -0.585 0.109 0.476 iso= 0.000 --------------- --------------- --------------- --------------- J[13,16](Total) 0.412 0.783 1.517 iso= 0.904 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7838 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3346 1.2923 -1.2841 -0.2477 -1.3519 0.0683 0.1971 0.0293 -1.3206 Paramagnetic contribution to J (Hz): -0.2049 -1.2676 1.2555 0.2738 1.3291 -0.1030 -0.2270 -0.0639 1.2965 Fermi-contact contribution to J (Hz): 0.7402 0.0000 0.0000 0.0000 0.7402 0.0000 0.0000 0.0000 0.7402 Spin-dipolar contribution to J (Hz): -0.0730 0.1638 -0.1556 -0.1551 -0.0367 0.0471 0.1513 0.0390 -0.0331 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1593 -0.1867 0.1863 -0.1867 0.0836 0.0228 0.1863 0.0228 0.0758 Total spin-spin coupling tensor J (Hz): 0.6377 0.0019 0.0022 -0.3157 0.7643 0.0352 0.3077 0.0272 0.7588 Diagonalized JT*J matrix: J[13,17](DSO) 0.135 -1.287 -1.185 iso= -0.779 J[13,17](PSO) -0.032 1.229 1.223 iso= 0.807 J[13,17](FC) 0.740 0.740 0.740 iso= 0.740 J[13,17](SD) -0.071 0.008 -0.080 iso= -0.048 J[13,17](SD/FC) -0.302 0.102 0.200 iso= 0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 0.470 0.793 0.899 iso= 0.720 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1379 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.2184 -1.8253 1.7673 -1.7261 -1.5203 -3.0683 1.6717 -3.0655 -1.8500 Paramagnetic contribution to J (Hz): 5.0851 1.5799 -1.5348 1.4740 1.3825 2.9458 -1.4328 2.9429 1.6901 Fermi-contact contribution to J (Hz): 12.1847 0.0000 0.0000 0.0000 12.1847 0.0000 0.0000 0.0000 12.1847 Spin-dipolar contribution to J (Hz): -0.0245 0.0350 -0.0324 0.0517 -0.0340 0.0550 -0.0485 0.0554 -0.0275 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6330 0.3615 -0.3203 0.3615 0.3024 0.1288 -0.3203 0.1288 0.3305 Total spin-spin coupling tensor J (Hz): 11.3940 0.1512 -0.1202 0.1612 12.3153 0.0614 -0.1298 0.0617 12.3278 Diagonalized JT*J matrix: J[14,15](DSO) -3.881 0.048 -4.756 iso= -2.863 J[14,15](PSO) 3.896 -0.222 4.484 iso= 2.719 J[14,15](FC) 12.185 12.185 12.185 iso= 12.185 J[14,15](SD) -0.052 -0.058 0.025 iso= -0.029 J[14,15](SD/FC) -0.798 0.352 0.446 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 11.350 12.303 12.384 iso= 12.012 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5399 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.0304 -2.1873 2.0593 2.0008 0.3045 0.8805 -1.9687 0.9864 0.3737 Paramagnetic contribution to J (Hz): -2.2685 2.2365 -2.1351 -2.0397 -0.7341 -0.8148 1.9777 -0.9229 -0.7972 Fermi-contact contribution to J (Hz): -0.8462 0.0000 0.0000 0.0000 -0.8462 0.0000 0.0000 0.0000 -0.8462 Spin-dipolar contribution to J (Hz): -0.0043 0.1026 -0.0986 -0.0978 -0.0145 0.0083 0.0941 0.0033 -0.0139 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7608 0.0258 -0.0453 0.0258 -0.3933 0.3069 -0.0453 0.3069 -0.3674 Total spin-spin coupling tensor J (Hz): 0.6722 0.1776 -0.2198 -0.1110 -1.6835 0.3809 0.0578 0.3737 -1.6511 Diagonalized JT*J matrix: J[14,16](DSO) 3.007 1.273 -0.571 iso= 1.236 J[14,16](PSO) -2.267 -1.635 0.102 iso= -1.267 J[14,16](FC) -0.846 -0.846 -0.846 iso= -0.846 J[14,16](SD) -0.005 -0.008 -0.019 iso= -0.011 J[14,16](SD/FC) 0.732 -0.073 -0.658 iso= 0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 0.621 -1.290 -1.993 iso= -0.887 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8205 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2768 -2.2389 2.0921 -0.8374 -2.2644 -0.3939 0.7441 -0.3583 -2.3702 Paramagnetic contribution to J (Hz): 0.4002 2.1711 -2.0335 0.7785 2.1062 0.4174 -0.6939 0.3821 2.2108 Fermi-contact contribution to J (Hz): -0.9241 0.0000 0.0000 0.0000 -0.9241 0.0000 0.0000 0.0000 -0.9241 Spin-dipolar contribution to J (Hz): 0.0156 -0.0868 0.0830 0.0972 0.0161 -0.0213 -0.0939 -0.0167 0.0149 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2340 0.2515 -0.2289 0.2515 0.1045 0.1616 -0.2289 0.1616 0.1295 Total spin-spin coupling tensor J (Hz): -1.0191 0.0970 -0.0873 0.2897 -0.9616 0.1639 -0.2727 0.1687 -0.9392 Diagonalized JT*J matrix: J[14,17](DSO) -2.696 -3.148 0.932 iso= -1.637 J[14,17](PSO) 2.561 3.044 -0.887 iso= 1.572 J[14,17](FC) -0.924 -0.924 -0.924 iso= -0.924 J[14,17](SD) -0.003 0.032 0.018 iso= 0.016 J[14,17](SD/FC) 0.279 0.194 -0.473 iso= 0.000 --------------- --------------- --------------- --------------- J[14,17](Total) -0.784 -0.802 -1.335 iso= -0.973 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1169 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.4028 1.8749 -1.7969 1.3223 -1.9139 -3.1562 -1.2655 -3.1703 -2.0802 Paramagnetic contribution to J (Hz): 5.2372 -1.4918 1.4251 -1.0123 1.4907 3.2668 0.9640 3.2790 1.6832 Fermi-contact contribution to J (Hz): 17.8035 0.0000 0.0000 0.0000 17.8035 0.0000 0.0000 0.0000 17.8035 Spin-dipolar contribution to J (Hz): 0.3941 -0.0766 0.0626 0.0002 0.0683 -0.1085 -0.0113 -0.1065 0.0584 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.1884 -0.3303 0.3587 -0.3303 0.6082 -0.1432 0.3587 -0.1432 0.5802 Total spin-spin coupling tensor J (Hz): 16.8435 -0.0238 0.0496 -0.0201 18.0568 -0.1410 0.0460 -0.1410 18.0451 Diagonalized JT*J matrix: J[15,16](DSO) -5.234 -5.161 0.998 iso= -3.132 J[15,16](PSO) 5.103 4.861 -1.553 iso= 2.804 J[15,16](FC) 17.803 17.803 17.803 iso= 17.803 J[15,16](SD) 0.391 -0.044 0.175 iso= 0.174 J[15,16](SD/FC) -1.222 0.451 0.771 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 16.841 17.910 18.194 iso= 17.648 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4693 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.4879 4.8120 -4.7067 -0.2814 -1.7153 0.0831 0.1915 -0.0459 -1.5970 Paramagnetic contribution to J (Hz): -1.1007 -4.3574 4.2475 1.1270 1.1709 -0.0419 -1.0266 0.0970 1.0897 Fermi-contact contribution to J (Hz): 10.5776 0.0000 0.0000 0.0000 10.5776 0.0000 0.0000 0.0000 10.5776 Spin-dipolar contribution to J (Hz): 0.1263 0.3387 -0.3326 -0.2359 -0.0287 -0.1009 0.2203 -0.1152 -0.0343 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1539 -0.2133 0.2130 -0.2133 0.0786 0.0887 0.2130 0.0887 0.0755 Total spin-spin coupling tensor J (Hz): 10.9372 0.5800 -0.5788 0.3964 10.0831 0.0290 -0.4017 0.0246 10.1115 Diagonalized JT*J matrix: J[15,17](DSO) -3.649 -1.636 3.461 iso= -0.608 J[15,17](PSO) 2.523 1.157 -2.520 iso= 0.387 J[15,17](FC) 10.578 10.578 10.578 iso= 10.578 J[15,17](SD) 0.024 -0.140 0.179 iso= 0.021 J[15,17](SD/FC) 0.212 0.166 -0.377 iso= 0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 9.687 10.124 11.320 iso= 10.377 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8802 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.8776 -8.1374 7.8023 -1.3983 -1.9427 -4.6431 1.3212 -4.4723 -2.5398 Paramagnetic contribution to J (Hz): 6.4194 6.8177 -6.5780 1.0529 2.3752 3.0567 -1.0338 2.9106 2.8082 Fermi-contact contribution to J (Hz): 2.4987 0.0000 0.0000 0.0000 2.4987 0.0000 0.0000 0.0000 2.4987 Spin-dipolar contribution to J (Hz): 0.8104 -0.7868 0.7328 0.9336 0.2817 -0.4395 -0.9223 -0.3959 0.2535 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.9983 -0.1172 0.2551 -0.1172 0.9033 2.6042 0.2551 2.6042 1.0956 Total spin-spin coupling tensor J (Hz): 1.8525 -2.2236 2.2123 0.4710 4.1161 0.5783 -0.3798 0.6466 4.1162 Diagonalized JT*J matrix: J[16,17](DSO) -8.048 -6.807 4.495 iso= -3.453 J[16,17](PSO) 8.220 5.581 -2.198 iso= 3.868 J[16,17](FC) 2.499 2.499 2.499 iso= 2.499 J[16,17](SD) 0.850 -0.151 0.646 iso= 0.449 J[16,17](SD/FC) -2.084 3.607 -1.523 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 1.438 4.729 3.918 iso= 3.362 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 8 H 9 H 10 H 11 H 12 H 13 H 8 H 0.000 3.364 10.378 -0.972 0.720 0.000 9 H 3.364 0.000 17.641 -0.888 0.904 0.000 10 H 10.378 17.641 0.000 12.013 -0.624 0.207 11 H -0.972 -0.888 12.013 0.000 15.219 -0.748 12 H 0.720 0.904 -0.624 15.219 0.000 12.247 13 H 0.000 0.000 0.207 -0.748 12.247 0.000 14 H 0.000 0.000 -0.143 0.859 -0.748 15.217 15 H 0.000 0.000 0.000 -0.143 0.207 -0.624 16 H 0.000 0.000 0.000 0.000 0.000 0.904 17 H 0.000 0.000 0.000 0.000 0.000 0.720 14 H 15 H 16 H 17 H 8 H 0.000 0.000 0.000 0.000 9 H 0.000 0.000 0.000 0.000 10 H -0.143 0.000 0.000 0.000 11 H 0.859 -0.143 0.000 0.000 12 H -0.748 0.207 0.000 0.000 13 H 15.217 -0.624 0.904 0.720 14 H 0.000 12.012 -0.887 -0.973 15 H 12.012 0.000 17.648 10.377 16 H -0.887 17.648 0.000 3.362 17 H -0.973 10.377 3.362 0.000 NMR spin-spin coupling calculation done in 2.2 sec Maximum memory used throughout the entire PROP-calculation: 129.1 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 123.950 sec (= 2.066 min) Startup calculation ... 6.870 sec (= 0.115 min) 5.5 % SCF iterations ... 46.861 sec (= 0.781 min) 37.8 % Property integrals ... 4.452 sec (= 0.074 min) 3.6 % SCF Response ... 62.590 sec (= 1.043 min) 50.5 % Property calculations ... 3.176 sec (= 0.053 min) 2.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 4 seconds 725 msec