***************** * 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 15:12:33 2026 * Host name: algochem-pc1 * Process ID: 86064 * Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,4} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 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 : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 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 : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 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 : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 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 : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 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 : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 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 ... 906 Number of shells ... 270 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 ... 3978 # of shells in Aux-J ... 930 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3978 # of shells in Aux-JK ... 930 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 3978 # of shells in Aux-C ... 930 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 270 => 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 ... 36585 Shell pairs after pre-screening ... 26483 Total number of primitive shell pairs ... 91447 Primitive shell pairs kept ... 48857 la=0 lb=0: 2714 shell pairs la=1 lb=0: 6450 shell pairs la=1 lb=1: 3750 shell pairs la=2 lb=0: 3186 shell pairs la=2 lb=1: 3674 shell pairs la=2 lb=2: 926 shell pairs la=3 lb=0: 1554 shell pairs la=3 lb=1: 1718 shell pairs la=3 lb=2: 840 shell pairs la=3 lb=3: 203 shell pairs la=4 lb=0: 482 shell pairs la=4 lb=1: 556 shell pairs la=4 lb=2: 280 shell pairs la=4 lb=3: 124 shell pairs la=4 lb=4: 26 shell pairs Checking whether 4 symmetric matrices of dimension 906 fit in memory :Max Core in MB = 4096.00 MB in use = 41.21 MB left = 4054.79 MB needed = 12.54 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.7 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.407420723165 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.439e-05 Time for diagonalization ... 0.162 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.100 sec Total time needed ... 0.272 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 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 3.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 73.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... TPSS Correlation Functional Correlation .... TPSS LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 5.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 3978 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 906 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 ( 0.2 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 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 ( 1.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.9 sec Maximum memory used throughout the entire GUESS-calculation: 69.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -310.8014414873267128 0.00e+00 8.50e-04 1.93e-02 1.29e-01 0.700 4.7 Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization Will do a full diagonalization 2 -310.8928337718859325 -9.14e-02 6.53e-04 1.09e-02 6.73e-02 0.700 4.3 ***Turning on AO-DIIS*** 3 -310.9303263293765553 -3.75e-02 4.02e-04 9.38e-03 2.40e-02 0.700 3.9 4 -310.9512851069086423 -2.10e-02 9.25e-04 2.67e-02 1.42e-02 0.000 5.0 5 -310.9969125540777100 -4.56e-02 9.80e-05 1.73e-03 5.17e-03 0.000 4.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -310.9972541978286813 -3.42e-04 4.30e-05 6.74e-04 1.45e-03 4.2 *** Restarting incremental Fock matrix formation *** 7 -310.9972838735730534 -2.97e-05 4.03e-05 6.84e-04 3.26e-04 3.6 8 -310.9972773619118129 6.51e-06 1.47e-05 2.85e-04 7.55e-04 2.4 9 -310.9972890541282027 -1.17e-05 1.00e-05 1.55e-04 1.84e-04 2.9 10 -310.9972883325589805 7.22e-07 3.63e-06 9.00e-05 2.11e-04 2.6 11 -310.9972894518650151 -1.12e-06 3.31e-06 4.89e-05 4.35e-05 2.9 12 -310.9972894898937170 -3.80e-08 1.39e-06 3.71e-05 4.16e-05 2.8 13 -310.9972895269765445 -3.71e-08 7.96e-07 1.53e-05 5.08e-06 3.3 14 -310.9972896154154682 -8.84e-08 7.24e-07 2.37e-05 4.40e-06 3.4 15 -310.9972896899573129 -7.45e-08 1.13e-06 3.14e-05 6.92e-07 3.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.99728956820223 Eh -8462.66648 eV Components: Nuclear Repulsion : 295.40742072316488 Eh 8038.44458 eV Electronic Energy : -606.40471029136711 Eh -16501.11107 eV One Electron Energy: -1001.70892352376279 Eh -27257.88557 eV Two Electron Energy: 395.30421323239568 Eh 10756.77451 eV Virial components: Potential Energy : -620.20037404652840 Eh -16876.51016 eV Kinetic Energy : 309.20308447832610 Eh 8413.84368 eV Virial Ratio : 2.00580267526407 DFT components: N(Alpha) : 29.000036788572 electrons N(Beta) : 29.000036788572 electrons N(Total) : 58.000073577143 electrons E(X) : -45.216312028827 Eh E(C) : -1.865219408282 Eh E(XC) : -47.081531437109 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.4542e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1399e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1293e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4530e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.9150e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.2893e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.003070 -272.1974 1 2.0000 -10.002810 -272.1903 2 2.0000 -10.002519 -272.1824 3 2.0000 -10.002512 -272.1822 4 2.0000 -10.001963 -272.1673 5 2.0000 -10.001944 -272.1667 6 2.0000 -9.994540 -271.9653 7 2.0000 -9.994535 -271.9651 8 2.0000 -0.768468 -20.9111 9 2.0000 -0.743810 -20.2401 10 2.0000 -0.706337 -19.2204 11 2.0000 -0.658341 -17.9144 12 2.0000 -0.585307 -15.9270 13 2.0000 -0.526872 -14.3369 14 2.0000 -0.517033 -14.0692 15 2.0000 -0.503620 -13.7042 16 2.0000 -0.440950 -11.9989 17 2.0000 -0.431271 -11.7355 18 2.0000 -0.406949 -11.0736 19 2.0000 -0.383327 -10.4308 20 2.0000 -0.362441 -9.8625 21 2.0000 -0.347025 -9.4430 22 2.0000 -0.333823 -9.0838 23 2.0000 -0.320664 -8.7257 24 2.0000 -0.319579 -8.6962 25 2.0000 -0.313889 -8.5413 26 2.0000 -0.289798 -7.8858 27 2.0000 -0.244090 -6.6420 28 2.0000 -0.185242 -5.0407 29 0.0000 -0.094675 -2.5762 30 0.0000 -0.026815 -0.7297 31 0.0000 -0.000990 -0.0269 32 0.0000 0.008763 0.2385 33 0.0000 0.011041 0.3005 34 0.0000 0.016563 0.4507 35 0.0000 0.020208 0.5499 36 0.0000 0.021327 0.5804 37 0.0000 0.026379 0.7178 38 0.0000 0.046949 1.2776 39 0.0000 0.049867 1.3569 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.255041 1 C : -0.047272 2 C : -0.087191 3 C : -0.077095 4 C : -0.076939 5 C : -0.087327 6 C : -0.047174 7 C : -0.255128 8 H : 0.117571 9 H : 0.101211 10 H : 0.087480 11 H : 0.079269 12 H : 0.081084 13 H : 0.081042 14 H : 0.079285 15 H : 0.087406 16 H : 0.101216 17 H : 0.117602 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.249629 s : 3.249629 pz : 0.980222 p : 2.938268 px : 0.974397 py : 0.983648 dz2 : 0.007324 d : 0.061233 dxz : 0.013974 dyz : 0.009067 dx2y2 : 0.016166 dxy : 0.014702 f0 : 0.000575 f : 0.005460 f+1 : 0.000855 f-1 : 0.000429 f+2 : 0.000826 f-2 : 0.000835 f+3 : 0.001040 f-3 : 0.000900 g0 : 0.000033 g : 0.000451 g+1 : 0.000053 g-1 : 0.000011 g+2 : 0.000054 g-2 : 0.000024 g+3 : 0.000048 g-3 : 0.000088 g+4 : 0.000059 g-4 : 0.000080 1 C s : 3.173585 s : 3.173585 pz : 0.949256 p : 2.780085 px : 0.879820 py : 0.951009 dz2 : 0.009361 d : 0.084760 dxz : 0.024549 dyz : 0.008129 dx2y2 : 0.018792 dxy : 0.023928 f0 : 0.000748 f : 0.008244 f+1 : 0.001345 f-1 : 0.000564 f+2 : 0.001277 f-2 : 0.001109 f+3 : 0.001819 f-3 : 0.001381 g0 : 0.000053 g : 0.000598 g+1 : 0.000062 g-1 : 0.000014 g+2 : 0.000074 g-2 : 0.000032 g+3 : 0.000061 g-3 : 0.000107 g+4 : 0.000099 g-4 : 0.000095 2 C s : 3.219339 s : 3.219339 pz : 0.947485 p : 2.773458 px : 0.877674 py : 0.948299 dz2 : 0.010011 d : 0.085785 dxz : 0.023792 dyz : 0.007873 dx2y2 : 0.020815 dxy : 0.023294 f0 : 0.000771 f : 0.008039 f+1 : 0.001255 f-1 : 0.000555 f+2 : 0.001279 f-2 : 0.001039 f+3 : 0.001730 f-3 : 0.001409 g0 : 0.000049 g : 0.000570 g+1 : 0.000060 g-1 : 0.000014 g+2 : 0.000071 g-2 : 0.000030 g+3 : 0.000058 g-3 : 0.000103 g+4 : 0.000093 g-4 : 0.000092 3 C s : 3.213271 s : 3.213271 pz : 0.946818 p : 2.769385 px : 0.874721 py : 0.947846 dz2 : 0.009248 d : 0.085660 dxz : 0.024664 dyz : 0.008711 dx2y2 : 0.018979 dxy : 0.024057 f0 : 0.000779 f : 0.008199 f+1 : 0.001295 f-1 : 0.000565 f+2 : 0.001315 f-2 : 0.001036 f+3 : 0.001764 f-3 : 0.001445 g0 : 0.000050 g : 0.000579 g+1 : 0.000061 g-1 : 0.000014 g+2 : 0.000072 g-2 : 0.000031 g+3 : 0.000059 g-3 : 0.000104 g+4 : 0.000095 g-4 : 0.000094 4 C s : 3.213279 s : 3.213279 pz : 0.946801 p : 2.769229 px : 0.874599 py : 0.947828 dz2 : 0.009244 d : 0.085654 dxz : 0.024668 dyz : 0.008712 dx2y2 : 0.018970 dxy : 0.024060 f0 : 0.000779 f : 0.008199 f+1 : 0.001295 f-1 : 0.000565 f+2 : 0.001314 f-2 : 0.001036 f+3 : 0.001764 f-3 : 0.001445 g0 : 0.000050 g : 0.000579 g+1 : 0.000061 g-1 : 0.000014 g+2 : 0.000072 g-2 : 0.000031 g+3 : 0.000059 g-3 : 0.000104 g+4 : 0.000095 g-4 : 0.000094 5 C s : 3.219344 s : 3.219344 pz : 0.947509 p : 2.773595 px : 0.877765 py : 0.948321 dz2 : 0.010013 d : 0.085777 dxz : 0.023787 dyz : 0.007869 dx2y2 : 0.020820 dxy : 0.023289 f0 : 0.000771 f : 0.008039 f+1 : 0.001256 f-1 : 0.000555 f+2 : 0.001279 f-2 : 0.001039 f+3 : 0.001730 f-3 : 0.001409 g0 : 0.000049 g : 0.000570 g+1 : 0.000060 g-1 : 0.000014 g+2 : 0.000071 g-2 : 0.000030 g+3 : 0.000058 g-3 : 0.000103 g+4 : 0.000093 g-4 : 0.000092 6 C s : 3.173589 s : 3.173589 pz : 0.949256 p : 2.779994 px : 0.879726 py : 0.951011 dz2 : 0.009358 d : 0.084748 dxz : 0.024549 dyz : 0.008125 dx2y2 : 0.018789 dxy : 0.023928 f0 : 0.000748 f : 0.008244 f+1 : 0.001345 f-1 : 0.000564 f+2 : 0.001277 f-2 : 0.001109 f+3 : 0.001820 f-3 : 0.001381 g0 : 0.000053 g : 0.000598 g+1 : 0.000062 g-1 : 0.000014 g+2 : 0.000074 g-2 : 0.000032 g+3 : 0.000061 g-3 : 0.000107 g+4 : 0.000099 g-4 : 0.000095 7 C s : 3.249661 s : 3.249661 pz : 0.980280 p : 2.938327 px : 0.974340 py : 0.983706 dz2 : 0.007318 d : 0.061230 dxz : 0.013978 dyz : 0.009067 dx2y2 : 0.016160 dxy : 0.014706 f0 : 0.000575 f : 0.005460 f+1 : 0.000855 f-1 : 0.000429 f+2 : 0.000826 f-2 : 0.000835 f+3 : 0.001040 f-3 : 0.000900 g0 : 0.000033 g : 0.000451 g+1 : 0.000053 g-1 : 0.000011 g+2 : 0.000054 g-2 : 0.000024 g+3 : 0.000048 g-3 : 0.000088 g+4 : 0.000059 g-4 : 0.000080 8 H s : 0.832828 s : 0.832828 pz : 0.014909 p : 0.045015 px : 0.015421 py : 0.014685 dz2 : 0.000548 d : 0.004498 dxz : 0.001169 dyz : 0.000351 dx2y2 : 0.001238 dxy : 0.001192 f0 : 0.000014 f : 0.000087 f+1 : 0.000005 f-1 : 0.000001 f+2 : 0.000015 f-2 : 0.000013 f+3 : 0.000004 f-3 : 0.000035 9 H s : 0.848309 s : 0.848309 pz : 0.017526 p : 0.045800 px : 0.010787 py : 0.017487 dz2 : 0.001070 d : 0.004593 dxz : 0.000730 dyz : 0.001337 dx2y2 : 0.000671 dxy : 0.000785 f0 : 0.000004 f : 0.000087 f+1 : -0.000000 f-1 : 0.000035 f+2 : 0.000042 f-2 : -0.000001 f+3 : -0.000001 f-3 : 0.000007 10 H s : 0.860489 s : 0.860489 pz : 0.018078 p : 0.046658 px : 0.010360 py : 0.018220 dz2 : 0.001090 d : 0.005293 dxz : 0.000875 dyz : 0.001599 dx2y2 : 0.000789 dxy : 0.000941 f0 : 0.000004 f : 0.000080 f+1 : -0.000001 f-1 : 0.000033 f+2 : 0.000042 f-2 : -0.000004 f+3 : -0.000001 f-3 : 0.000007 11 H s : 0.867595 s : 0.867595 pz : 0.018421 p : 0.047567 px : 0.010574 py : 0.018572 dz2 : 0.001135 d : 0.005487 dxz : 0.000887 dyz : 0.001673 dx2y2 : 0.000834 dxy : 0.000957 f0 : 0.000004 f : 0.000082 f+1 : -0.000000 f-1 : 0.000034 f+2 : 0.000042 f-2 : -0.000003 f+3 : -0.000001 f-3 : 0.000007 12 H s : 0.865999 s : 0.865999 pz : 0.018262 p : 0.047374 px : 0.010699 py : 0.018413 dz2 : 0.001130 d : 0.005462 dxz : 0.000883 dyz : 0.001655 dx2y2 : 0.000841 dxy : 0.000952 f0 : 0.000004 f : 0.000082 f+1 : -0.000000 f-1 : 0.000033 f+2 : 0.000042 f-2 : -0.000003 f+3 : -0.000001 f-3 : 0.000007 13 H s : 0.866032 s : 0.866032 pz : 0.018265 p : 0.047382 px : 0.010701 py : 0.018416 dz2 : 0.001130 d : 0.005462 dxz : 0.000883 dyz : 0.001656 dx2y2 : 0.000842 dxy : 0.000952 f0 : 0.000004 f : 0.000082 f+1 : -0.000000 f-1 : 0.000033 f+2 : 0.000042 f-2 : -0.000003 f+3 : -0.000001 f-3 : 0.000007 14 H s : 0.867582 s : 0.867582 pz : 0.018420 p : 0.047564 px : 0.010573 py : 0.018571 dz2 : 0.001135 d : 0.005486 dxz : 0.000887 dyz : 0.001673 dx2y2 : 0.000834 dxy : 0.000957 f0 : 0.000004 f : 0.000082 f+1 : -0.000000 f-1 : 0.000034 f+2 : 0.000042 f-2 : -0.000003 f+3 : -0.000001 f-3 : 0.000007 15 H s : 0.860560 s : 0.860560 pz : 0.018079 p : 0.046661 px : 0.010361 py : 0.018221 dz2 : 0.001090 d : 0.005294 dxz : 0.000875 dyz : 0.001599 dx2y2 : 0.000789 dxy : 0.000941 f0 : 0.000004 f : 0.000080 f+1 : -0.000001 f-1 : 0.000033 f+2 : 0.000042 f-2 : -0.000004 f+3 : -0.000001 f-3 : 0.000007 16 H s : 0.848308 s : 0.848308 pz : 0.017524 p : 0.045797 px : 0.010787 py : 0.017485 dz2 : 0.001070 d : 0.004593 dxz : 0.000730 dyz : 0.001337 dx2y2 : 0.000671 dxy : 0.000785 f0 : 0.000004 f : 0.000087 f+1 : -0.000000 f-1 : 0.000035 f+2 : 0.000042 f-2 : -0.000001 f+3 : -0.000001 f-3 : 0.000007 17 H s : 0.832792 s : 0.832792 pz : 0.014910 p : 0.045020 px : 0.015425 py : 0.014686 dz2 : 0.000548 d : 0.004498 dxz : 0.001169 dyz : 0.000351 dx2y2 : 0.001238 dxy : 0.001192 f0 : 0.000014 f : 0.000087 f+1 : 0.000005 f-1 : 0.000001 f+2 : 0.000015 f-2 : 0.000013 f+3 : 0.000004 f-3 : 0.000035 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.239302 1 C : 0.030886 2 C : 0.067823 3 C : 0.064702 4 C : 0.064698 5 C : 0.067846 6 C : 0.030856 7 C : 0.239295 8 H : -0.100360 9 H : -0.097654 10 H : -0.070643 11 H : -0.067850 12 H : -0.066191 13 H : -0.066191 14 H : -0.067861 15 H : -0.070642 16 H : -0.097651 17 H : -0.100367 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.576850 s : 2.576850 pz : 0.879421 p : 2.782065 px : 1.015359 py : 0.887286 dz2 : 0.041566 d : 0.362845 dxz : 0.076826 dyz : 0.057092 dx2y2 : 0.106100 dxy : 0.081260 f0 : 0.003132 f : 0.036648 f+1 : 0.006383 f-1 : 0.002229 f+2 : 0.005366 f-2 : 0.005510 f+3 : 0.007773 f-3 : 0.006255 g0 : 0.000276 g : 0.002288 g+1 : 0.000301 g-1 : 0.000100 g+2 : 0.000218 g-2 : 0.000185 g+3 : 0.000238 g-3 : 0.000379 g+4 : 0.000249 g-4 : 0.000342 1 C s : 2.565692 s : 2.565692 pz : 0.875561 p : 2.776714 px : 1.018581 py : 0.882572 dz2 : 0.060935 d : 0.569566 dxz : 0.137066 dyz : 0.076906 dx2y2 : 0.155389 dxy : 0.139270 f0 : 0.004034 f : 0.054218 f+1 : 0.010750 f-1 : 0.002535 f+2 : 0.006918 f-2 : 0.008107 f+3 : 0.013763 f-3 : 0.008111 g0 : 0.000371 g : 0.002924 g+1 : 0.000307 g-1 : 0.000117 g+2 : 0.000307 g-2 : 0.000233 g+3 : 0.000324 g-3 : 0.000416 g+4 : 0.000461 g-4 : 0.000388 2 C s : 2.559591 s : 2.559591 pz : 0.871057 p : 2.761391 px : 1.012027 py : 0.878307 dz2 : 0.058943 d : 0.554213 dxz : 0.132885 dyz : 0.077677 dx2y2 : 0.149736 dxy : 0.134973 f0 : 0.004005 f : 0.054100 f+1 : 0.010447 f-1 : 0.002634 f+2 : 0.007113 f-2 : 0.008120 f+3 : 0.013635 f-3 : 0.008146 g0 : 0.000368 g : 0.002882 g+1 : 0.000308 g-1 : 0.000114 g+2 : 0.000305 g-2 : 0.000220 g+3 : 0.000314 g-3 : 0.000409 g+4 : 0.000454 g-4 : 0.000389 3 C s : 2.557312 s : 2.557312 pz : 0.870770 p : 2.761893 px : 1.013143 py : 0.877981 dz2 : 0.058808 d : 0.558480 dxz : 0.135202 dyz : 0.077652 dx2y2 : 0.149680 dxy : 0.137138 f0 : 0.004058 f : 0.054694 f+1 : 0.010683 f-1 : 0.002618 f+2 : 0.007141 f-2 : 0.008118 f+3 : 0.013837 f-3 : 0.008240 g0 : 0.000370 g : 0.002919 g+1 : 0.000312 g-1 : 0.000114 g+2 : 0.000306 g-2 : 0.000227 g+3 : 0.000323 g-3 : 0.000409 g+4 : 0.000460 g-4 : 0.000397 4 C s : 2.557309 s : 2.557309 pz : 0.870758 p : 2.761879 px : 1.013151 py : 0.877969 dz2 : 0.058809 d : 0.558502 dxz : 0.135210 dyz : 0.077645 dx2y2 : 0.149692 dxy : 0.137147 f0 : 0.004058 f : 0.054693 f+1 : 0.010682 f-1 : 0.002618 f+2 : 0.007141 f-2 : 0.008116 f+3 : 0.013837 f-3 : 0.008241 g0 : 0.000370 g : 0.002919 g+1 : 0.000312 g-1 : 0.000114 g+2 : 0.000306 g-2 : 0.000227 g+3 : 0.000323 g-3 : 0.000409 g+4 : 0.000460 g-4 : 0.000397 5 C s : 2.559594 s : 2.559594 pz : 0.871065 p : 2.761394 px : 1.012015 py : 0.878315 dz2 : 0.058937 d : 0.554183 dxz : 0.132879 dyz : 0.077683 dx2y2 : 0.149714 dxy : 0.134969 f0 : 0.004005 f : 0.054101 f+1 : 0.010448 f-1 : 0.002633 f+2 : 0.007111 f-2 : 0.008123 f+3 : 0.013636 f-3 : 0.008145 g0 : 0.000368 g : 0.002882 g+1 : 0.000308 g-1 : 0.000114 g+2 : 0.000305 g-2 : 0.000220 g+3 : 0.000314 g-3 : 0.000409 g+4 : 0.000454 g-4 : 0.000389 6 C s : 2.565691 s : 2.565691 pz : 0.875542 p : 2.776721 px : 1.018628 py : 0.882551 dz2 : 0.060926 d : 0.569591 dxz : 0.137091 dyz : 0.076893 dx2y2 : 0.155384 dxy : 0.139296 f0 : 0.004034 f : 0.054217 f+1 : 0.010750 f-1 : 0.002535 f+2 : 0.006918 f-2 : 0.008105 f+3 : 0.013763 f-3 : 0.008113 g0 : 0.000371 g : 0.002924 g+1 : 0.000307 g-1 : 0.000117 g+2 : 0.000307 g-2 : 0.000233 g+3 : 0.000324 g-3 : 0.000416 g+4 : 0.000461 g-4 : 0.000388 7 C s : 2.576853 s : 2.576853 pz : 0.879417 p : 2.782095 px : 1.015396 py : 0.887281 dz2 : 0.041545 d : 0.362821 dxz : 0.076858 dyz : 0.057051 dx2y2 : 0.106073 dxy : 0.081294 f0 : 0.003133 f : 0.036648 f+1 : 0.006382 f-1 : 0.002228 f+2 : 0.005367 f-2 : 0.005506 f+3 : 0.007774 f-3 : 0.006258 g0 : 0.000276 g : 0.002288 g+1 : 0.000301 g-1 : 0.000100 g+2 : 0.000218 g-2 : 0.000184 g+3 : 0.000238 g-3 : 0.000379 g+4 : 0.000250 g-4 : 0.000342 8 H s : 0.793818 s : 0.793818 pz : 0.070668 p : 0.243136 px : 0.100498 py : 0.071970 dz2 : 0.007899 d : 0.061765 dxz : 0.015912 dyz : 0.004771 dx2y2 : 0.017074 dxy : 0.016109 f0 : 0.000132 f : 0.001641 f+1 : 0.000295 f-1 : 0.000055 f+2 : 0.000232 f-2 : 0.000218 f+3 : 0.000391 f-3 : 0.000318 9 H s : 0.791696 s : 0.791696 pz : 0.092863 p : 0.242506 px : 0.054517 py : 0.095125 dz2 : 0.015165 d : 0.061823 dxz : 0.010509 dyz : 0.015691 dx2y2 : 0.009099 dxy : 0.011359 f0 : 0.000222 f : 0.001629 f+1 : 0.000077 f-1 : 0.000421 f+2 : 0.000289 f-2 : 0.000354 f+3 : 0.000150 f-3 : 0.000115 10 H s : 0.774262 s : 0.774262 pz : 0.089674 p : 0.231689 px : 0.049845 py : 0.092170 dz2 : 0.014737 d : 0.063031 dxz : 0.010785 dyz : 0.016609 dx2y2 : 0.009228 dxy : 0.011673 f0 : 0.000216 f : 0.001661 f+1 : 0.000079 f-1 : 0.000421 f+2 : 0.000299 f-2 : 0.000373 f+3 : 0.000158 f-3 : 0.000116 11 H s : 0.770838 s : 0.770838 pz : 0.090290 p : 0.231906 px : 0.048817 py : 0.092800 dz2 : 0.015039 d : 0.063429 dxz : 0.010727 dyz : 0.016676 dx2y2 : 0.009365 dxy : 0.011621 f0 : 0.000223 f : 0.001676 f+1 : 0.000079 f-1 : 0.000427 f+2 : 0.000299 f-2 : 0.000371 f+3 : 0.000158 f-3 : 0.000119 12 H s : 0.769076 s : 0.769076 pz : 0.090110 p : 0.232016 px : 0.049274 py : 0.092631 dz2 : 0.014967 d : 0.063426 dxz : 0.010780 dyz : 0.016660 dx2y2 : 0.009337 dxy : 0.011682 f0 : 0.000222 f : 0.001674 f+1 : 0.000080 f-1 : 0.000425 f+2 : 0.000298 f-2 : 0.000372 f+3 : 0.000158 f-3 : 0.000119 13 H s : 0.769065 s : 0.769065 pz : 0.090112 p : 0.232025 px : 0.049280 py : 0.092633 dz2 : 0.014967 d : 0.063428 dxz : 0.010781 dyz : 0.016661 dx2y2 : 0.009337 dxy : 0.011682 f0 : 0.000222 f : 0.001674 f+1 : 0.000080 f-1 : 0.000425 f+2 : 0.000298 f-2 : 0.000372 f+3 : 0.000158 f-3 : 0.000119 14 H s : 0.770852 s : 0.770852 pz : 0.090291 p : 0.231904 px : 0.048813 py : 0.092800 dz2 : 0.015039 d : 0.063428 dxz : 0.010727 dyz : 0.016676 dx2y2 : 0.009365 dxy : 0.011621 f0 : 0.000223 f : 0.001676 f+1 : 0.000079 f-1 : 0.000427 f+2 : 0.000299 f-2 : 0.000371 f+3 : 0.000158 f-3 : 0.000119 15 H s : 0.774251 s : 0.774251 pz : 0.089675 p : 0.231697 px : 0.049852 py : 0.092169 dz2 : 0.014736 d : 0.063033 dxz : 0.010786 dyz : 0.016610 dx2y2 : 0.009227 dxy : 0.011673 f0 : 0.000216 f : 0.001661 f+1 : 0.000079 f-1 : 0.000421 f+2 : 0.000299 f-2 : 0.000372 f+3 : 0.000158 f-3 : 0.000116 16 H s : 0.791683 s : 0.791683 pz : 0.092868 p : 0.242513 px : 0.054516 py : 0.095129 dz2 : 0.015165 d : 0.061825 dxz : 0.010510 dyz : 0.015690 dx2y2 : 0.009099 dxy : 0.011361 f0 : 0.000222 f : 0.001629 f+1 : 0.000077 f-1 : 0.000421 f+2 : 0.000289 f-2 : 0.000354 f+3 : 0.000150 f-3 : 0.000115 17 H s : 0.793830 s : 0.793830 pz : 0.070677 p : 0.243133 px : 0.100475 py : 0.071980 dz2 : 0.007901 d : 0.061763 dxz : 0.015909 dyz : 0.004774 dx2y2 : 0.017072 dxy : 0.016106 f0 : 0.000132 f : 0.001641 f+1 : 0.000295 f-1 : 0.000055 f+2 : 0.000232 f-2 : 0.000219 f+3 : 0.000391 f-3 : 0.000318 ***************************** * 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 6.2550 6.0000 -0.2550 3.8847 3.8847 -0.0000 1 C 6.0473 6.0000 -0.0473 3.8405 3.8405 0.0000 2 C 6.0872 6.0000 -0.0872 3.8492 3.8492 -0.0000 3 C 6.0771 6.0000 -0.0771 3.8432 3.8432 -0.0000 4 C 6.0769 6.0000 -0.0769 3.8431 3.8431 -0.0000 5 C 6.0873 6.0000 -0.0873 3.8493 3.8493 -0.0000 6 C 6.0472 6.0000 -0.0472 3.8405 3.8405 0.0000 7 C 6.2551 6.0000 -0.2551 3.8846 3.8846 0.0000 8 H 0.8824 1.0000 0.1176 1.0287 1.0287 -0.0000 9 H 0.8988 1.0000 0.1012 1.0396 1.0396 0.0000 10 H 0.9125 1.0000 0.0875 1.0318 1.0318 0.0000 11 H 0.9207 1.0000 0.0793 1.0382 1.0382 -0.0000 12 H 0.9189 1.0000 0.0811 1.0378 1.0378 -0.0000 13 H 0.9190 1.0000 0.0810 1.0378 1.0378 -0.0000 14 H 0.9207 1.0000 0.0793 1.0382 1.0382 0.0000 15 H 0.9126 1.0000 0.0874 1.0318 1.0318 0.0000 16 H 0.8988 1.0000 0.1012 1.0396 1.0396 0.0000 17 H 0.8824 1.0000 0.1176 1.0287 1.0287 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.6715 B( 0-C , 8-H ) : 1.0026 B( 0-C , 9-H ) : 1.0125 B( 1-C , 2-C ) : 1.1086 B( 1-C , 10-H ) : 1.0204 B( 2-C , 3-C ) : 1.5351 B( 2-C , 11-H ) : 1.0295 B( 3-C , 4-C ) : 1.1349 B( 3-C , 12-H ) : 1.0253 B( 4-C , 5-C ) : 1.5351 B( 4-C , 13-H ) : 1.0253 B( 5-C , 6-C ) : 1.1087 B( 5-C , 14-H ) : 1.0295 B( 6-C , 7-C ) : 1.6715 B( 6-C , 15-H ) : 1.0204 B( 7-C , 16-H ) : 1.0126 B( 7-C , 17-H ) : 1.0026 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 57 sec Total time .... 57.523 sec Sum of individual times .... 55.015 sec ( 95.6%) SCF preparation .... 0.903 sec ( 1.6%) Fock matrix formation .... 46.001 sec ( 80.0%) Startup .... 0.151 sec ( 0.3% of F) Split-RI-J .... 28.181 sec ( 61.3% of F) XC integration .... 19.103 sec ( 41.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.407 sec ( 7.4% of XC) Density eval. .... 5.333 sec ( 27.9% of XC) XC-Functional eval. .... 0.137 sec ( 0.7% of XC) XC-Potential eval. .... 8.464 sec ( 44.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.819 sec ( 1.4%) Total Energy calculation .... 0.467 sec ( 0.8%) Population analysis .... 0.238 sec ( 0.4%) Orbital Transformation .... 0.806 sec ( 1.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.770 sec ( 4.8%) SOSCF solution .... 3.010 sec ( 5.2%) Finished LeanSCF after 57.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 86.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 906 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... YES GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 18 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson 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 ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.3 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 15.9 sec) DFT XC-terms ... done ( 22.2 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 29 NV= 877 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.2 sec) Recalculating density on grid ... done ( 0.7 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 5.2 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 45.4 sec) Property integrals calculated in 45.6 sec Maximum memory used throughout the entire PROPINT-calculation: 190.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.997289568202 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 906 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... YES Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.000085 -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 ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 3 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_nmr.grid_cpscf.tmp) Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 906 Dimension of the CPSCF-problem ... 25433 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 3 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.7612e-01 ( 1.4 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.7017e-03 ( 1.4 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.2436e-05 ( 1.6 sec 3/ 3 done) CP-SCF equations solved in 4.4 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 109.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 906 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 ... YES ( 18 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -310.9972895682022340 Eh Basis : AO X Y Z Electronic contribution: -0.000539245 -0.000632560 0.000621597 Nuclear contribution : 0.000827238 0.000610292 -0.000606896 ----------------------------------------- Total Dipole Moment : 0.000287993 -0.000022268 0.000014701 ----------------------------------------- Magnitude (a.u.) : 0.000289227 Magnitude (Debye) : 0.000735156 -------------------- 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.] : 0.000287 0.000039 0.000000 x,y,z [Debye]: 0.000728 0.000099 0.000001 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.0 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.774 3.613 -4.427 3.775 242.226 -16.738 -4.736 -16.757 241.081 Paramagnetic contribution to the shielding tensor (ppm): -235.035 31.791 -26.614 33.489 -176.233 98.172 -28.130 98.218 -166.939 Total shielding tensor (ppm): 32.739 35.404 -31.041 37.264 65.993 81.434 -32.866 81.461 74.142 Diagonalized sT*s matrix: sDSO 255.670 270.527 224.884 iso= 250.360 sPSO -297.815 -207.159 -73.232 iso= -192.736 --------------- --------------- --------------- Total -42.145 63.368 151.651 iso= 57.625 Orientation: X -0.4881169 0.8725924 0.0180094 Y 0.6352386 0.3410428 0.6929370 Z -0.5985096 -0.3496745 0.7207732 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.324 0.149 -0.996 0.468 244.569 -10.865 -1.365 -10.764 243.861 Paramagnetic contribution to the shielding tensor (ppm): -242.937 26.689 -21.911 23.435 -209.891 113.423 -18.708 113.245 -199.953 Total shielding tensor (ppm): 27.387 26.838 -22.908 23.903 34.678 102.558 -20.073 102.480 43.908 Diagonalized sT*s matrix: sDSO 269.844 255.526 233.384 iso= 252.918 sPSO -232.004 -329.345 -91.431 iso= -217.593 --------------- --------------- --------------- Total 37.840 -73.819 141.953 iso= 35.324 Orientation: X 0.9663618 -0.2565331 0.0183210 Y 0.1726679 0.6999350 0.6930201 Z -0.1906061 -0.6665447 0.7206855 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.216 0.154 -0.796 0.323 249.644 -3.969 -0.969 -4.060 249.294 Paramagnetic contribution to the shielding tensor (ppm): -243.457 21.049 -17.021 19.554 -208.853 88.502 -15.581 88.562 -200.943 Total shielding tensor (ppm): 27.759 21.202 -17.817 19.877 40.791 84.533 -16.550 84.502 48.351 Diagonalized sT*s matrix: sDSO 270.442 254.270 245.443 iso= 256.718 sPSO -233.919 -303.098 -116.237 iso= -217.751 --------------- --------------- --------------- Total 36.523 -48.828 129.206 iso= 38.967 Orientation: X 0.9662461 -0.2569736 0.0182493 Y 0.1730112 0.6997613 0.6931098 Z -0.1908811 -0.6665573 0.7206010 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.777 0.408 -1.029 -0.309 249.562 -3.919 -0.350 -3.863 249.384 Paramagnetic contribution to the shielding tensor (ppm): -243.116 20.163 -16.144 18.871 -207.901 89.915 -14.890 89.808 -200.100 Total shielding tensor (ppm): 28.662 20.571 -17.173 18.562 41.661 85.996 -15.240 85.946 49.284 Diagonalized sT*s matrix: sDSO 271.250 253.900 245.574 iso= 256.908 sPSO -235.458 -301.647 -114.013 iso= -217.039 --------------- --------------- --------------- Total 35.792 -47.747 131.561 iso= 39.869 Orientation: X 0.9796124 -0.2000616 0.0183015 Y 0.1317836 0.7086899 0.6931030 Z -0.1516334 -0.6765604 0.7206062 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.777 0.381 -1.055 -0.307 249.734 -3.735 -0.347 -3.858 249.383 Paramagnetic contribution to the shielding tensor (ppm): -243.113 20.194 -16.121 18.856 -208.100 89.732 -14.881 89.804 -200.126 Total shielding tensor (ppm): 28.664 20.575 -17.177 18.549 41.634 85.997 -15.228 85.946 49.257 Diagonalized sT*s matrix: sDSO 271.254 253.891 245.749 iso= 256.965 sPSO -235.479 -301.645 -114.215 iso= -217.113 --------------- --------------- --------------- Total 35.775 -47.755 131.535 iso= 39.852 Orientation: X 0.9797752 -0.1992628 0.0183008 Y 0.1312063 0.7087977 0.6931023 Z -0.1510810 -0.6766832 0.7206069 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 271.214 0.142 -0.800 0.317 249.498 -4.128 -0.967 -4.055 249.305 Paramagnetic contribution to the shielding tensor (ppm): -243.447 21.042 -17.000 19.561 -208.693 88.672 -15.583 88.569 -200.940 Total shielding tensor (ppm): 27.767 21.185 -17.799 19.878 40.805 84.544 -16.550 84.513 48.365 Diagonalized sT*s matrix: sDSO 270.432 254.284 245.301 iso= 256.672 sPSO -233.897 -303.113 -116.070 iso= -217.693 --------------- --------------- --------------- Total 36.535 -48.829 129.231 iso= 38.979 Orientation: X 0.9660309 -0.2577816 0.0182490 Y 0.1735967 0.6996164 0.6931097 Z -0.1914382 -0.6663974 0.7206011 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.324 0.066 -1.076 0.467 244.761 -10.661 -1.360 -10.753 243.869 Paramagnetic contribution to the shielding tensor (ppm): -242.910 26.760 -21.822 23.384 -210.092 113.218 -18.664 113.231 -199.971 Total shielding tensor (ppm): 27.413 26.826 -22.897 23.851 34.669 102.557 -20.024 102.478 43.898 Diagonalized sT*s matrix: sDSO 269.850 255.518 233.586 iso= 252.984 sPSO -232.022 -329.306 -91.644 iso= -217.658 --------------- --------------- --------------- Total 37.827 -73.788 141.941 iso= 35.327 Orientation: X 0.9666689 -0.2553736 0.0183200 Y 0.1718292 0.7001430 0.6930184 Z -0.1898052 -0.6667714 0.7206871 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.776 3.476 -4.564 3.771 242.163 -16.801 -4.734 -16.744 241.091 Paramagnetic contribution to the shielding tensor (ppm): -234.989 31.903 -26.454 33.486 -176.167 98.244 -28.126 98.214 -166.946 Total shielding tensor (ppm): 32.787 35.379 -31.019 37.257 65.996 81.443 -32.860 81.470 74.145 Diagonalized sT*s matrix: sDSO 255.670 270.530 224.830 iso= 250.343 sPSO -297.781 -207.154 -73.167 iso= -192.701 --------------- --------------- --------------- Total -42.111 63.376 151.663 iso= 57.643 Orientation: X -0.4874708 0.8729536 0.0180088 Y 0.6354926 0.3405738 0.6929348 Z -0.5987666 -0.3492299 0.7207753 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 39.772 -4.216 3.353 -4.221 18.065 -10.453 3.232 -10.425 17.074 Paramagnetic contribution to the shielding tensor (ppm): -11.883 5.041 -4.218 6.201 6.931 10.434 -5.211 10.434 7.997 Total shielding tensor (ppm): 27.889 0.826 -0.865 1.980 24.996 -0.019 -1.979 0.009 25.071 Diagonalized sT*s matrix: sDSO 34.574 7.110 33.227 iso= 24.970 sPSO -10.564 17.919 -4.311 iso= 1.015 --------------- --------------- --------------- Total 24.010 25.029 28.916 iso= 25.985 Orientation: X 0.4439257 0.0188121 -0.8958661 Y -0.6520203 0.6925794 -0.3085503 Z 0.6146539 0.7210963 0.3197197 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.063 2.006 -2.126 1.864 29.430 -10.805 -2.072 -10.871 28.621 Paramagnetic contribution to the shielding tensor (ppm): -0.918 0.473 -0.331 -1.439 -4.737 11.312 1.582 11.325 -3.814 Total shielding tensor (ppm): 28.145 2.478 -2.457 0.425 24.694 0.507 -0.490 0.454 24.807 Diagonalized sT*s matrix: sDSO 35.763 18.178 33.173 iso= 29.038 sPSO -12.387 7.054 -4.135 iso= -3.156 --------------- --------------- --------------- Total 23.377 25.232 29.038 iso= 25.882 Orientation: X 0.4221958 0.0185116 -0.9063156 Y -0.6582783 0.6936305 -0.2924832 Z 0.6232338 0.7200931 0.3050337 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.759 -0.760 0.682 -0.566 33.150 -7.847 0.436 -7.748 32.605 Paramagnetic contribution to the shielding tensor (ppm): -1.701 1.415 -1.425 1.342 -10.303 8.541 -1.290 8.445 -9.665 Total shielding tensor (ppm): 28.058 0.655 -0.743 0.776 22.847 0.695 -0.854 0.698 22.940 Diagonalized sT*s matrix: sDSO 40.649 25.075 29.790 iso= 31.838 sPSO -18.642 -1.486 -1.542 iso= -7.223 --------------- --------------- --------------- Total 22.007 23.589 28.248 iso= 24.615 Orientation: X 0.1723419 0.0179619 -0.9848734 Y -0.7122615 0.6929209 -0.1120005 Z 0.6804277 0.7207898 0.1322128 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.332 0.046 0.109 0.070 38.588 -1.320 0.073 -1.403 38.405 Paramagnetic contribution to the shielding tensor (ppm): -2.473 0.743 -0.992 0.354 -15.802 2.448 -0.607 2.522 -15.497 Total shielding tensor (ppm): 28.859 0.789 -0.883 0.424 22.786 1.129 -0.534 1.119 22.908 Diagonalized sT*s matrix: sDSO 39.717 37.134 31.473 iso= 36.108 sPSO -18.114 -13.164 -2.493 iso= -11.257 --------------- --------------- --------------- Total 21.603 23.971 28.979 iso= 24.851 Orientation: X 0.1318332 0.0184529 -0.9911002 Y -0.7161081 0.6931145 -0.0823497 Z 0.6854263 0.7205913 0.1045897 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.435 -0.095 0.266 0.003 38.683 -1.267 0.153 -1.185 38.671 Paramagnetic contribution to the shielding tensor (ppm): -2.575 0.763 -1.039 0.268 -15.872 2.127 -0.544 2.035 -15.767 Total shielding tensor (ppm): 28.861 0.668 -0.773 0.272 22.810 0.860 -0.391 0.850 22.904 Diagonalized sT*s matrix: sDSO 39.836 37.454 31.499 iso= 36.263 sPSO -17.914 -13.742 -2.558 iso= -11.405 --------------- --------------- --------------- Total 21.922 23.712 28.942 iso= 24.858 Orientation: X 0.1117142 0.0182241 -0.9935733 Y -0.7175971 0.6931337 -0.0679709 Z 0.6874404 0.7205786 0.0905104 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.438 -0.113 0.244 0.010 38.848 -1.093 0.151 -1.179 38.676 Paramagnetic contribution to the shielding tensor (ppm): -2.575 0.780 -1.016 0.260 -16.039 1.954 -0.540 2.030 -15.773 Total shielding tensor (ppm): 28.863 0.667 -0.772 0.270 22.809 0.861 -0.390 0.851 22.903 Diagonalized sT*s matrix: sDSO 39.834 37.626 31.502 iso= 36.321 sPSO -17.914 -13.914 -2.559 iso= -11.462 --------------- --------------- --------------- Total 21.920 23.712 28.943 iso= 24.858 Orientation: X 0.1113681 0.0182262 -0.9936121 Y -0.7176352 0.6931187 -0.0677213 Z 0.6874568 0.7205930 0.0902711 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.329 0.037 0.100 0.066 38.428 -1.488 0.073 -1.409 38.401 Paramagnetic contribution to the shielding tensor (ppm): -2.471 0.751 -0.983 0.358 -15.641 2.616 -0.607 2.527 -15.492 Total shielding tensor (ppm): 28.858 0.789 -0.883 0.424 22.787 1.128 -0.535 1.119 22.909 Diagonalized sT*s matrix: sDSO 39.719 36.968 31.470 iso= 36.052 sPSO -18.115 -12.997 -2.492 iso= -11.201 --------------- --------------- --------------- Total 21.604 23.971 28.978 iso= 24.851 Orientation: X 0.1318984 0.0184626 -0.9910913 Y -0.7160926 0.6931259 -0.0823885 Z 0.6854300 0.7205800 0.1046431 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.759 -0.821 0.607 -0.555 33.339 -7.650 0.430 -7.742 32.611 Paramagnetic contribution to the shielding tensor (ppm): -1.699 1.474 -1.348 1.327 -10.493 8.344 -1.281 8.439 -9.672 Total shielding tensor (ppm): 28.060 0.652 -0.741 0.772 22.846 0.695 -0.851 0.698 22.939 Diagonalized sT*s matrix: sDSO 40.647 25.269 29.794 iso= 31.903 sPSO -18.639 -1.680 -1.545 iso= -7.288 --------------- --------------- --------------- Total 22.008 23.589 28.249 iso= 24.615 Orientation: X 0.1716434 0.0179882 -0.9849949 Y -0.7123493 0.6929149 -0.1114785 Z 0.6805123 0.7207950 0.1317482 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.063 1.928 -2.212 1.863 29.302 -10.938 -2.074 -10.872 28.618 Paramagnetic contribution to the shielding tensor (ppm): -0.915 0.550 -0.245 -1.438 -4.607 11.444 1.584 11.325 -3.811 Total shielding tensor (ppm): 28.147 2.477 -2.457 0.425 24.694 0.506 -0.490 0.453 24.807 Diagonalized sT*s matrix: sDSO 35.762 18.045 33.176 iso= 28.994 sPSO -12.384 7.186 -4.136 iso= -3.111 --------------- --------------- --------------- Total 23.378 25.231 29.040 iso= 25.883 Orientation: X 0.4220680 0.0185216 -0.9063749 Y -0.6582974 0.6936593 -0.2923720 Z 0.6233002 0.7200651 0.3049641 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 39.765 -4.344 3.225 -4.222 18.116 -10.404 3.235 -10.421 17.081 Paramagnetic contribution to the shielding tensor (ppm): -11.876 5.168 -4.089 6.201 6.879 10.386 -5.212 10.431 7.989 Total shielding tensor (ppm): 27.888 0.824 -0.864 1.978 24.996 -0.018 -1.977 0.011 25.071 Diagonalized sT*s matrix: sDSO 34.574 7.162 33.226 iso= 24.987 sPSO -10.564 17.868 -4.312 iso= 0.997 --------------- --------------- --------------- Total 24.010 25.030 28.914 iso= 25.985 Orientation: X 0.4436566 0.0188212 -0.8959992 Y -0.6520600 0.6926447 -0.3083198 Z 0.6148062 0.7210333 0.3195689 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 57.625 141.040 1 C 35.324 159.942 2 C 38.967 135.358 3 C 39.869 137.538 4 C 39.852 137.525 5 C 38.979 135.377 6 C 35.327 159.922 7 C 57.643 141.031 8 H 25.985 4.397 9 H 25.882 4.734 10 H 24.615 5.450 11 H 24.851 6.192 12 H 24.858 6.125 13 H 24.858 6.127 14 H 24.851 6.190 15 H 24.615 5.451 16 H 25.883 4.735 17 H 25.985 4.394 NMR shielding tensor and spin rotation calculation done in 2.0 sec Maximum memory used throughout the entire PROP-calculation: 83.2 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 4. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 119.671 sec (= 1.995 min) Startup calculation ... 4.232 sec (= 0.071 min) 3.5 % SCF iterations ... 59.860 sec (= 0.998 min) 50.0 % Property integrals ... 46.601 sec (= 0.777 min) 38.9 % SCF Response ... 5.985 sec (= 0.100 min) 5.0 % Property calculations ... 2.994 sec (= 0.050 min) 2.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 0 seconds 391 msec