***************** * 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 11:42:57 2026 * Host name: algochem-pc1 * Process ID: 27446 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,5} *********************************** *************************************** 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 -3.197463 -0.044722 -0.254296 C -2.340292 1.076090 -0.781326 C -0.876429 0.954148 -0.336921 C -0.365919 -0.485756 -0.484503 C 1.099528 -0.679851 -0.214143 C 1.986883 0.254419 0.208730 C 3.391443 -0.020267 0.468754 C 4.292620 0.896802 0.889815 C -1.210213 -1.437829 0.397697 C -2.687950 -1.167857 0.290383 H -4.292269 0.075735 -0.322678 H -2.758754 2.053678 -0.456199 H -2.403978 1.095895 -1.895039 H -0.785693 1.257876 0.729463 H -0.240841 1.651579 -0.920559 H -0.549564 -0.798637 -1.541586 H 1.470134 -1.712564 -0.361355 H 1.652353 1.294032 0.372443 H 3.723176 -1.062031 0.303839 H 4.000699 1.945585 1.065525 H 5.344814 0.631430 1.071664 H -0.883748 -1.342427 1.460254 H -0.996531 -2.494959 0.125173 H -3.372005 -1.940370 0.681519 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.042329 -0.084512 -0.480550 1 C 6.0000 0 12.011 -4.422511 2.033515 -1.476492 2 C 6.0000 0 12.011 -1.656211 1.803078 -0.636688 3 C 6.0000 0 12.011 -0.691487 -0.917946 -0.915578 4 C 6.0000 0 12.011 2.077807 -1.284732 -0.404672 5 C 6.0000 0 12.011 3.754665 0.480782 0.394443 6 C 6.0000 0 12.011 6.408898 -0.038299 0.885817 7 C 6.0000 0 12.011 8.111876 1.694710 1.681507 8 C 6.0000 0 12.011 -2.286971 -2.717103 0.751538 9 C 6.0000 0 12.011 -5.079489 -2.206930 0.548744 10 H 1.0000 0 1.008 -8.111213 0.143118 -0.609773 11 H 1.0000 0 1.008 -5.213290 3.880889 -0.862091 12 H 1.0000 0 1.008 -4.542860 2.070941 -3.581105 13 H 1.0000 0 1.008 -1.484745 2.377041 1.378485 14 H 1.0000 0 1.008 -0.455124 3.121032 -1.739604 15 H 1.0000 0 1.008 -1.038525 -1.509205 -2.913175 16 H 1.0000 0 1.008 2.778151 -3.236277 -0.682862 17 H 1.0000 0 1.008 3.122495 2.445366 0.703815 18 H 1.0000 0 1.008 7.035783 -2.006948 0.574172 19 H 1.0000 0 1.008 7.560225 3.676623 2.013550 20 H 1.0000 0 1.008 10.100235 1.193230 2.025151 21 H 1.0000 0 1.008 -1.670042 -2.536819 2.759480 22 H 1.0000 0 1.008 -1.883171 -4.714789 0.236543 23 H 1.0000 0 1.008 -6.372166 -3.666768 1.287884 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.506227832529 0.00000000 0.00000000 C 2 1 0 1.534685810894 112.48085213 0.00000000 C 3 2 1 1.534836941190 111.34386111 44.45374967 C 4 3 2 1.502764887943 115.35504059 173.73548713 C 5 4 3 1.356127170679 127.24327269 3.78494123 C 6 5 4 1.454597426360 123.88078788 178.97480842 C 7 6 5 1.352933073663 124.80667453 179.95165330 C 4 3 2 1.548403111520 109.91919494 299.42892446 C 1 2 3 1.348225106737 123.10531058 346.45957632 H 1 2 3 1.103533490388 117.49537270 166.32131323 H 2 1 3 1.111978556141 109.73810872 237.03173344 H 2 1 3 1.115708201543 109.26875763 122.69023961 H 3 2 1 1.112501036016 109.49190467 284.18234309 H 3 2 1 1.109511343137 110.12970634 167.26279246 H 4 3 2 1.117606583318 107.39351141 54.41737241 H 5 4 3 1.107030406334 115.02573663 182.33137224 H 6 5 4 1.104313115488 119.77352509 358.87464842 H 7 6 5 1.105674442234 116.16570961 359.90623831 H 8 7 6 1.102740973860 121.19353612 359.95118845 H 8 7 6 1.100274316169 121.66392114 179.94673347 H 9 4 3 1.115664965874 109.29867723 282.17024300 H 9 4 3 1.112408721918 109.87681763 167.48071828 H 10 1 2 1.103492160684 119.47960427 178.43958461 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.846358098770 0.00000000 0.00000000 C 2 1 0 2.900135884204 112.48085213 0.00000000 C 3 2 1 2.900421479074 111.34386111 44.45374967 C 4 3 2 2.839814081885 115.35504059 173.73548713 C 5 4 3 2.562708955353 127.24327269 3.78494123 C 6 5 4 2.748790770926 123.88078788 178.97480842 C 7 6 5 2.556672986747 124.80667453 179.95165330 C 4 3 2 2.926057825684 109.91919494 299.42892446 C 1 2 3 2.547776218609 123.10531058 346.45957632 H 1 2 3 2.085376076444 117.49537270 166.32131323 H 2 1 3 2.101334937899 109.73810872 237.03173344 H 2 1 3 2.108382946286 109.26875763 122.69023961 H 3 2 1 2.102322281773 109.49190467 284.18234309 H 3 2 1 2.096672581007 110.12970634 167.26279246 H 4 3 2 2.111970367938 107.39351141 54.41737241 H 5 4 3 2.091984289896 115.02573663 182.33137224 H 6 5 4 2.086849354369 119.77352509 358.87464842 H 7 6 5 2.089421889099 116.16570961 359.90623831 H 8 7 6 2.083878437249 121.19353612 359.95118845 H 8 7 6 2.079217129747 121.66392114 179.94673347 H 9 4 3 2.108301242712 109.29867723 282.17024300 H 9 4 3 2.102147833411 109.87681763 167.48071828 H 10 1 2 2.085297974621 119.47960427 178.43958461 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 1182 Number of shells ... 354 Maximum angular momentum ... 4 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 5178 # of shells in Aux-J ... 1218 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5178 # of shells in Aux-JK ... 1218 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5178 # of shells in Aux-C ... 1218 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 62835 Shell pairs after pre-screening ... 47200 Total number of primitive shell pairs ... 156605 Primitive shell pairs kept ... 85160 la=0 lb=0: 4915 shell pairs la=1 lb=0: 11572 shell pairs la=1 lb=1: 6574 shell pairs la=2 lb=0: 5803 shell pairs la=2 lb=1: 6519 shell pairs la=2 lb=2: 1654 shell pairs la=3 lb=0: 2783 shell pairs la=3 lb=1: 2994 shell pairs la=3 lb=2: 1504 shell pairs la=3 lb=3: 360 shell pairs la=4 lb=0: 850 shell pairs la=4 lb=1: 948 shell pairs la=4 lb=2: 473 shell pairs la=4 lb=3: 211 shell pairs la=4 lb=4: 40 shell pairs Checking whether 4 symmetric matrices of dimension 1182 fit in memory :Max Core in MB = 4096.00 MB in use = 67.08 MB left = 4028.92 MB needed = 21.34 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.170528845765 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.733e-06 Time for diagonalization ... 0.105 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.064 sec Total time needed ... 0.176 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 ... 109696 Total number of batches ... 1727 Average number of points per batch ... 63 Average number of grid points per atom ... 4571 Grids setup in 0.4 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: 123.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... TPSS Correlation Functional Correlation .... TPSS LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 5.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 5178 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 1182 Nuclear Repulsion ENuc .... 485.1705288458 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.4 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 73.982614980 EX = -55.183017043 EC = -2.410881154 EX+EC = -57.593898197 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.7 sec Maximum memory used throughout the entire GUESS-calculation: 116.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -389.4111730456544933 0.00e+00 1.02e-03 2.06e-02 1.50e-01 0.700 5.4 2 -389.5378597900523232 -1.27e-01 7.64e-04 1.47e-02 7.17e-02 0.700 4.9 ***Turning on AO-DIIS*** 3 -389.5858961382436405 -4.80e-02 4.16e-04 9.07e-03 2.48e-02 0.700 4.9 4 -389.6135805386736024 -2.77e-02 9.15e-04 2.77e-02 1.46e-02 0.000 4.4 5 -389.6748585369513762 -6.13e-02 1.12e-04 2.34e-03 5.97e-03 0.000 4.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.6753573801266270 -4.99e-04 4.47e-05 8.20e-04 1.21e-03 4.2 *** Restarting incremental Fock matrix formation *** 7 -389.6753885518699576 -3.12e-05 4.42e-05 8.76e-04 2.57e-04 4.4 8 -389.6753861058322741 2.45e-06 1.60e-05 5.74e-04 8.56e-04 3.5 9 -389.6753923404332340 -6.23e-06 1.63e-05 3.65e-04 3.35e-04 3.5 10 -389.6753919446263694 3.96e-07 4.63e-06 2.32e-04 1.71e-04 3.5 11 -389.6753935957315775 -1.65e-06 5.23e-06 1.16e-04 8.67e-05 3.4 12 -389.6753933700412631 2.26e-07 2.37e-06 5.80e-05 1.26e-04 3.5 13 -389.6753937422241165 -3.72e-07 1.74e-06 6.72e-05 8.86e-06 3.4 14 -389.6753935974080036 1.45e-07 9.72e-07 3.76e-05 1.73e-05 3.2 15 -389.6753938509240811 -2.54e-07 2.00e-06 8.53e-05 6.77e-06 3.1 16 -389.6753938180384580 3.29e-08 1.04e-06 4.85e-05 1.17e-05 3.1 17 -389.6753936655450730 1.52e-07 2.16e-06 8.68e-05 9.97e-07 3.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.67539378046848 Eh -10603.60654 eV Components: Nuclear Repulsion : 485.17052884576498 Eh 13202.16127 eV Electronic Energy : -874.84592262623346 Eh -23805.76782 eV One Electron Energy: -1485.18957977889772 Eh -40414.06308 eV Two Electron Energy: 610.34365715266426 Eh 16608.29526 eV Virial components: Potential Energy : -777.11535443877438 Eh -21146.38386 eV Kinetic Energy : 387.43996065830595 Eh 10542.77731 eV Virial Ratio : 2.00576975363709 DFT components: N(Alpha) : 37.000034540790 electrons N(Beta) : 37.000034540790 electrons N(Total) : 74.000069081581 electrons E(X) : -57.119026012175 Eh E(C) : -2.411121291518 Eh E(XC) : -59.530147303694 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.5249e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.6777e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1560e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2117e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.9726e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.5064e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.002377 -272.1785 1 2.0000 -9.996523 -272.0192 2 2.0000 -9.996225 -272.0111 3 2.0000 -9.994966 -271.9768 4 2.0000 -9.994630 -271.9677 5 2.0000 -9.991908 -271.8937 6 2.0000 -9.990946 -271.8675 7 2.0000 -9.987237 -271.7665 8 2.0000 -9.986795 -271.7545 9 2.0000 -9.986524 -271.7471 10 2.0000 -0.783633 -21.3237 11 2.0000 -0.744133 -20.2489 12 2.0000 -0.705192 -19.1893 13 2.0000 -0.687801 -18.7160 14 2.0000 -0.654347 -17.8057 15 2.0000 -0.578572 -15.7437 16 2.0000 -0.569822 -15.5056 17 2.0000 -0.522455 -14.2167 18 2.0000 -0.498334 -13.5603 19 2.0000 -0.471067 -12.8184 20 2.0000 -0.449126 -12.2213 21 2.0000 -0.422502 -11.4969 22 2.0000 -0.413499 -11.2519 23 2.0000 -0.388060 -10.5596 24 2.0000 -0.386237 -10.5100 25 2.0000 -0.368286 -10.0216 26 2.0000 -0.352385 -9.5889 27 2.0000 -0.346413 -9.4264 28 2.0000 -0.343583 -9.3494 29 2.0000 -0.339168 -9.2292 30 2.0000 -0.310059 -8.4371 31 2.0000 -0.299718 -8.1557 32 2.0000 -0.285669 -7.7734 33 2.0000 -0.282316 -7.6822 34 2.0000 -0.276019 -7.5109 35 2.0000 -0.216460 -5.8902 36 2.0000 -0.200945 -5.4680 37 0.0000 -0.056782 -1.5451 38 0.0000 -0.018389 -0.5004 39 0.0000 -0.005278 -0.1436 40 0.0000 0.002625 0.0714 41 0.0000 0.011032 0.3002 42 0.0000 0.012752 0.3470 43 0.0000 0.020287 0.5520 44 0.0000 0.022713 0.6181 45 0.0000 0.026779 0.7287 46 0.0000 0.043264 1.1773 47 0.0000 0.044118 1.2005 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.181531 1 C : -0.203085 2 C : -0.270366 3 C : -0.126914 4 C : -0.156099 5 C : -0.047079 6 C : -0.066691 7 C : -0.265062 8 C : -0.102981 9 C : -0.181463 10 H : 0.116676 11 H : 0.116086 12 H : 0.122598 13 H : 0.148179 14 H : 0.136626 15 H : 0.140105 16 H : 0.101800 17 H : 0.058414 18 H : 0.079169 19 H : 0.101638 20 H : 0.117944 21 H : 0.128519 22 H : 0.119846 23 H : 0.113671 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.253213 s : 3.253213 pz : 0.951932 p : 2.835260 px : 0.985095 py : 0.898234 dz2 : 0.017483 d : 0.084188 dxz : 0.006495 dyz : 0.015534 dx2y2 : 0.036187 dxy : 0.008489 f0 : 0.000536 f : 0.008289 f+1 : 0.000868 f-1 : 0.001432 f+2 : 0.000912 f-2 : 0.001211 f+3 : 0.001314 f-3 : 0.002017 g0 : 0.000050 g : 0.000581 g+1 : 0.000015 g-1 : 0.000038 g+2 : 0.000047 g-2 : 0.000069 g+3 : 0.000095 g-3 : 0.000050 g+4 : 0.000117 g-4 : 0.000098 1 C s : 3.289915 s : 3.289915 pz : 1.000308 p : 2.805175 px : 0.861076 py : 0.943790 dz2 : 0.033692 d : 0.100505 dxz : 0.014610 dyz : 0.010610 dx2y2 : 0.017970 dxy : 0.023622 f0 : 0.000772 f : 0.007025 f+1 : 0.000986 f-1 : 0.000670 f+2 : 0.001061 f-2 : 0.000920 f+3 : 0.001060 f-3 : 0.001555 g0 : 0.000095 g : 0.000465 g+1 : 0.000043 g-1 : 0.000043 g+2 : 0.000025 g-2 : 0.000021 g+3 : 0.000053 g-3 : 0.000027 g+4 : 0.000067 g-4 : 0.000092 2 C s : 3.317038 s : 3.317038 pz : 1.067947 p : 2.840231 px : 0.866346 py : 0.905937 dz2 : 0.027937 d : 0.105313 dxz : 0.018052 dyz : 0.020170 dx2y2 : 0.010921 dxy : 0.028234 f0 : 0.000971 f : 0.007330 f+1 : 0.000873 f-1 : 0.000641 f+2 : 0.001009 f-2 : 0.000860 f+3 : 0.001164 f-3 : 0.001812 g0 : 0.000067 g : 0.000455 g+1 : 0.000037 g-1 : 0.000061 g+2 : 0.000042 g-2 : 0.000019 g+3 : 0.000045 g-3 : 0.000024 g+4 : 0.000085 g-4 : 0.000074 3 C s : 3.417123 s : 3.417123 pz : 0.993481 p : 2.578749 px : 0.759430 py : 0.825838 dz2 : 0.034039 d : 0.121354 dxz : 0.021368 dyz : 0.023801 dx2y2 : 0.021148 dxy : 0.020997 f0 : 0.001147 f : 0.009155 f+1 : 0.001104 f-1 : 0.001102 f+2 : 0.001432 f-2 : 0.000812 f+3 : 0.001450 f-3 : 0.002109 g0 : 0.000058 g : 0.000533 g+1 : 0.000053 g-1 : 0.000069 g+2 : 0.000046 g-2 : 0.000037 g+3 : 0.000058 g-3 : 0.000034 g+4 : 0.000090 g-4 : 0.000087 4 C s : 3.304411 s : 3.304411 pz : 0.944586 p : 2.767328 px : 0.861432 py : 0.961310 dz2 : 0.012514 d : 0.075450 dxz : 0.022366 dyz : 0.007028 dx2y2 : 0.012060 dxy : 0.021481 f0 : 0.000722 f : 0.008354 f+1 : 0.001101 f-1 : 0.000837 f+2 : 0.000997 f-2 : 0.000906 f+3 : 0.001553 f-3 : 0.002239 g0 : 0.000043 g : 0.000556 g+1 : 0.000033 g-1 : 0.000019 g+2 : 0.000028 g-2 : 0.000069 g+3 : 0.000072 g-3 : 0.000044 g+4 : 0.000112 g-4 : 0.000135 5 C s : 3.215875 s : 3.215875 pz : 0.941054 p : 2.742759 px : 0.844182 py : 0.957524 dz2 : 0.010009 d : 0.079912 dxz : 0.022117 dyz : 0.007613 dx2y2 : 0.023291 dxy : 0.016883 f0 : 0.000797 f : 0.007952 f+1 : 0.001011 f-1 : 0.000847 f+2 : 0.000930 f-2 : 0.000778 f+3 : 0.001459 f-3 : 0.002130 g0 : 0.000038 g : 0.000581 g+1 : 0.000036 g-1 : 0.000020 g+2 : 0.000029 g-2 : 0.000071 g+3 : 0.000073 g-3 : 0.000054 g+4 : 0.000120 g-4 : 0.000139 6 C s : 3.187588 s : 3.187588 pz : 0.931814 p : 2.785734 px : 0.902608 py : 0.951312 dz2 : 0.009812 d : 0.084670 dxz : 0.024045 dyz : 0.008192 dx2y2 : 0.020470 dxy : 0.022151 f0 : 0.000774 f : 0.008105 f+1 : 0.001057 f-1 : 0.000841 f+2 : 0.000999 f-2 : 0.000777 f+3 : 0.001644 f-3 : 0.002012 g0 : 0.000040 g : 0.000594 g+1 : 0.000036 g-1 : 0.000021 g+2 : 0.000030 g-2 : 0.000072 g+3 : 0.000073 g-3 : 0.000057 g+4 : 0.000122 g-4 : 0.000143 7 C s : 3.249456 s : 3.249456 pz : 0.971000 p : 2.948174 px : 1.000697 py : 0.976477 dz2 : 0.007624 d : 0.061417 dxz : 0.007761 dyz : 0.006602 dx2y2 : 0.026087 dxy : 0.013342 f0 : 0.000537 f : 0.005558 f+1 : 0.000837 f-1 : 0.000824 f+2 : 0.000460 f-2 : 0.000781 f+3 : 0.000958 f-3 : 0.001161 g0 : 0.000034 g : 0.000457 g+1 : 0.000021 g-1 : 0.000020 g+2 : 0.000014 g-2 : 0.000064 g+3 : 0.000051 g-3 : 0.000050 g+4 : 0.000091 g-4 : 0.000113 8 C s : 3.226316 s : 3.226316 pz : 0.991203 p : 2.764265 px : 0.824690 py : 0.948371 dz2 : 0.034782 d : 0.104781 dxz : 0.019227 dyz : 0.004847 dx2y2 : 0.029240 dxy : 0.016686 f0 : 0.000853 f : 0.007161 f+1 : 0.001097 f-1 : 0.000677 f+2 : 0.001124 f-2 : 0.000867 f+3 : 0.001138 f-3 : 0.001405 g0 : 0.000048 g : 0.000458 g+1 : 0.000074 g-1 : 0.000043 g+2 : 0.000043 g-2 : 0.000030 g+3 : 0.000040 g-3 : 0.000037 g+4 : 0.000068 g-4 : 0.000075 9 C s : 3.261453 s : 3.261453 pz : 0.962817 p : 2.825927 px : 0.921363 py : 0.941747 dz2 : 0.009906 d : 0.085149 dxz : 0.021126 dyz : 0.011784 dx2y2 : 0.009451 dxy : 0.032881 f0 : 0.000909 f : 0.008352 f+1 : 0.000647 f-1 : 0.001084 f+2 : 0.001354 f-2 : 0.000937 f+3 : 0.001436 f-3 : 0.001985 g0 : 0.000043 g : 0.000581 g+1 : 0.000034 g-1 : 0.000034 g+2 : 0.000049 g-2 : 0.000050 g+3 : 0.000097 g-3 : 0.000052 g+4 : 0.000119 g-4 : 0.000103 10 H s : 0.835864 s : 0.835864 pz : 0.015899 p : 0.042555 px : 0.015688 py : 0.010968 dz2 : 0.000597 d : 0.004825 dxz : 0.001261 dyz : 0.000095 dx2y2 : 0.001448 dxy : 0.001423 f0 : 0.000000 f : 0.000080 f+1 : 0.000031 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000048 f-3 : -0.000000 11 H s : 0.837613 s : 0.837613 pz : 0.014011 p : 0.040522 px : 0.013561 py : 0.012950 dz2 : 0.000931 d : 0.005692 dxz : 0.000311 dyz : 0.001221 dx2y2 : 0.001667 dxy : 0.001562 f0 : 0.000012 f : 0.000087 f+1 : 0.000002 f-1 : 0.000010 f+2 : 0.000009 f-2 : 0.000010 f+3 : 0.000035 f-3 : 0.000008 12 H s : 0.830137 s : 0.830137 pz : 0.011009 p : 0.041668 px : 0.013680 py : 0.016978 dz2 : 0.001415 d : 0.005513 dxz : 0.001937 dyz : 0.001923 dx2y2 : 0.000141 dxy : 0.000097 f0 : 0.000076 f : 0.000085 f+1 : 0.000003 f-1 : 0.000004 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.803544 s : 0.803544 pz : 0.011959 p : 0.042892 px : 0.014578 py : 0.016355 dz2 : 0.001297 d : 0.005305 dxz : 0.001699 dyz : 0.001704 dx2y2 : 0.000417 dxy : 0.000188 f0 : 0.000045 f : 0.000081 f+1 : 0.000003 f-1 : 0.000028 f+2 : 0.000003 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.820698 s : 0.820698 pz : 0.009867 p : 0.037113 px : 0.013792 py : 0.013454 dz2 : 0.001226 d : 0.005479 dxz : 0.000807 dyz : 0.000711 dx2y2 : 0.001630 dxy : 0.001106 f0 : 0.000017 f : 0.000084 f+1 : 0.000002 f-1 : 0.000002 f+2 : -0.000001 f-2 : 0.000043 f+3 : 0.000013 f-3 : 0.000009 15 H s : 0.804658 s : 0.804658 pz : 0.017889 p : 0.048893 px : 0.015407 py : 0.015596 dz2 : 0.001898 d : 0.006264 dxz : 0.001750 dyz : 0.001798 dx2y2 : 0.000610 dxy : 0.000208 f0 : 0.000038 f : 0.000080 f+1 : 0.000010 f-1 : 0.000027 f+2 : 0.000003 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 16 H s : 0.849082 s : 0.849082 pz : 0.016456 p : 0.043944 px : 0.012343 py : 0.015145 dz2 : 0.000630 d : 0.005092 dxz : 0.000195 dyz : 0.001232 dx2y2 : 0.001397 dxy : 0.001638 f0 : 0.000004 f : 0.000082 f+1 : 0.000003 f-1 : 0.000024 f+2 : 0.000003 f-2 : 0.000002 f+3 : 0.000037 f-3 : 0.000009 17 H s : 0.886509 s : 0.886509 pz : 0.016610 p : 0.049377 px : 0.014424 py : 0.018343 dz2 : 0.000691 d : 0.005617 dxz : 0.000261 dyz : 0.001212 dx2y2 : 0.001653 dxy : 0.001800 f0 : 0.000004 f : 0.000083 f+1 : 0.000002 f-1 : 0.000024 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000032 f-3 : 0.000014 18 H s : 0.868952 s : 0.868952 pz : 0.016376 p : 0.046539 px : 0.012290 py : 0.017874 dz2 : 0.000659 d : 0.005260 dxz : 0.000207 dyz : 0.001223 dx2y2 : 0.001344 dxy : 0.001829 f0 : 0.000004 f : 0.000080 f+1 : 0.000002 f-1 : 0.000023 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000031 f-3 : 0.000014 19 H s : 0.848416 s : 0.848416 pz : 0.017506 p : 0.045327 px : 0.011686 py : 0.016135 dz2 : 0.000539 d : 0.004533 dxz : 0.000102 dyz : 0.001283 dx2y2 : 0.001242 dxy : 0.001367 f0 : 0.000005 f : 0.000086 f+1 : 0.000002 f-1 : 0.000024 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000026 f-3 : 0.000022 20 H s : 0.832801 s : 0.832801 pz : 0.018027 p : 0.044725 px : 0.015642 py : 0.011055 dz2 : 0.000546 d : 0.004443 dxz : 0.001283 dyz : 0.000082 dx2y2 : 0.001192 dxy : 0.001340 f0 : 0.000006 f : 0.000087 f+1 : 0.000024 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000002 f+3 : 0.000026 f-3 : 0.000022 21 H s : 0.821287 s : 0.821287 pz : 0.014206 p : 0.044490 px : 0.014441 py : 0.015844 dz2 : 0.001663 d : 0.005619 dxz : 0.001687 dyz : 0.001672 dx2y2 : 0.000439 dxy : 0.000158 f0 : 0.000042 f : 0.000085 f+1 : 0.000033 f-1 : 0.000006 f+2 : 0.000004 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 22 H s : 0.833266 s : 0.833266 pz : 0.013353 p : 0.041159 px : 0.014420 py : 0.013386 dz2 : 0.000822 d : 0.005644 dxz : 0.000146 dyz : 0.001467 dx2y2 : 0.001440 dxy : 0.001768 f0 : 0.000009 f : 0.000086 f+1 : 0.000001 f-1 : 0.000016 f+2 : 0.000014 f-2 : 0.000001 f+3 : 0.000015 f-3 : 0.000030 23 H s : 0.838570 s : 0.838570 pz : 0.016379 p : 0.042855 px : 0.012415 py : 0.014061 dz2 : 0.000788 d : 0.004824 dxz : 0.000596 dyz : 0.000861 dx2y2 : 0.001338 dxy : 0.001240 f0 : 0.000016 f : 0.000080 f+1 : 0.000001 f-1 : 0.000003 f+2 : -0.000001 f-2 : 0.000029 f+3 : 0.000022 f-3 : 0.000010 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.086344 1 C : 0.096190 2 C : 0.114685 3 C : -0.052788 4 C : 0.112433 5 C : 0.054944 6 C : 0.034090 7 C : 0.228870 8 C : 0.102802 9 C : 0.088840 10 H : -0.077170 11 H : -0.049955 12 H : -0.048265 13 H : -0.039248 14 H : -0.046348 15 H : -0.030868 16 H : -0.066416 17 H : -0.071428 18 H : -0.071347 19 H : -0.098937 20 H : -0.101400 21 H : -0.042622 22 H : -0.045142 23 H : -0.077263 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.557501 s : 2.557501 pz : 0.823474 p : 2.753606 px : 0.970112 py : 0.960021 dz2 : 0.080102 d : 0.546622 dxz : 0.045039 dyz : 0.100301 dx2y2 : 0.191228 dxy : 0.129952 f0 : 0.003080 f : 0.053038 f+1 : 0.005695 f-1 : 0.005221 f+2 : 0.006580 f-2 : 0.008183 f+3 : 0.010333 f-3 : 0.013945 g0 : 0.000464 g : 0.002888 g+1 : 0.000197 g-1 : 0.000190 g+2 : 0.000279 g-2 : 0.000262 g+3 : 0.000357 g-3 : 0.000397 g+4 : 0.000495 g-4 : 0.000246 1 C s : 2.494477 s : 2.494477 pz : 0.937492 p : 2.763672 px : 0.896588 py : 0.929593 dz2 : 0.152321 d : 0.583292 dxz : 0.091649 dyz : 0.060901 dx2y2 : 0.135376 dxy : 0.143045 f0 : 0.010195 f : 0.060528 f+1 : 0.007168 f-1 : 0.004860 f+2 : 0.009087 f-2 : 0.008225 f+3 : 0.010079 f-3 : 0.010915 g0 : 0.000344 g : 0.001841 g+1 : 0.000077 g-1 : 0.000072 g+2 : 0.000179 g-2 : 0.000190 g+3 : 0.000230 g-3 : 0.000203 g+4 : 0.000155 g-4 : 0.000391 2 C s : 2.486080 s : 2.486080 pz : 0.944611 p : 2.753573 px : 0.904201 py : 0.904761 dz2 : 0.119796 d : 0.584034 dxz : 0.090420 dyz : 0.102988 dx2y2 : 0.123444 dxy : 0.147387 f0 : 0.008844 f : 0.059845 f+1 : 0.006325 f-1 : 0.006244 f+2 : 0.008008 f-2 : 0.008733 f+3 : 0.009282 f-3 : 0.012409 g0 : 0.000175 g : 0.001784 g+1 : 0.000078 g-1 : 0.000255 g+2 : 0.000203 g-2 : 0.000105 g+3 : 0.000231 g-3 : 0.000150 g+4 : 0.000342 g-4 : 0.000246 3 C s : 2.495165 s : 2.495165 pz : 0.927967 p : 2.752223 px : 0.919530 py : 0.904725 dz2 : 0.160442 d : 0.729282 dxz : 0.107577 dyz : 0.121067 dx2y2 : 0.181307 dxy : 0.158889 f0 : 0.009585 f : 0.073768 f+1 : 0.008378 f-1 : 0.009404 f+2 : 0.010941 f-2 : 0.008388 f+3 : 0.011933 f-3 : 0.015138 g0 : 0.000167 g : 0.002350 g+1 : 0.000233 g-1 : 0.000319 g+2 : 0.000191 g-2 : 0.000220 g+3 : 0.000273 g-3 : 0.000208 g+4 : 0.000380 g-4 : 0.000359 4 C s : 2.553323 s : 2.553323 pz : 0.783232 p : 2.730830 px : 0.964486 py : 0.983112 dz2 : 0.058513 d : 0.547617 dxz : 0.107314 dyz : 0.039988 dx2y2 : 0.187478 dxy : 0.154324 f0 : 0.003403 f : 0.052927 f+1 : 0.005321 f-1 : 0.003801 f+2 : 0.006898 f-2 : 0.006282 f+3 : 0.012483 f-3 : 0.014739 g0 : 0.000378 g : 0.002870 g+1 : 0.000251 g-1 : 0.000178 g+2 : 0.000277 g-2 : 0.000343 g+3 : 0.000303 g-3 : 0.000257 g+4 : 0.000267 g-4 : 0.000616 5 C s : 2.553800 s : 2.553800 pz : 0.811460 p : 2.777679 px : 0.983945 py : 0.982274 dz2 : 0.056965 d : 0.555783 dxz : 0.100773 dyz : 0.041165 dx2y2 : 0.196428 dxy : 0.160452 f0 : 0.003380 f : 0.054852 f+1 : 0.004789 f-1 : 0.003885 f+2 : 0.006921 f-2 : 0.006646 f+3 : 0.013283 f-3 : 0.015948 g0 : 0.000360 g : 0.002941 g+1 : 0.000272 g-1 : 0.000201 g+2 : 0.000274 g-2 : 0.000332 g+3 : 0.000299 g-3 : 0.000278 g+4 : 0.000320 g-4 : 0.000606 6 C s : 2.566046 s : 2.566046 pz : 0.800899 p : 2.772094 px : 0.985019 py : 0.986176 dz2 : 0.057786 d : 0.570958 dxz : 0.108368 dyz : 0.040188 dx2y2 : 0.203740 dxy : 0.160875 f0 : 0.003244 f : 0.053897 f+1 : 0.004692 f-1 : 0.003869 f+2 : 0.006973 f-2 : 0.006578 f+3 : 0.013626 f-3 : 0.014914 g0 : 0.000373 g : 0.002916 g+1 : 0.000274 g-1 : 0.000197 g+2 : 0.000274 g-2 : 0.000332 g+3 : 0.000307 g-3 : 0.000257 g+4 : 0.000312 g-4 : 0.000588 7 C s : 2.575719 s : 2.575719 pz : 0.810831 p : 2.792447 px : 0.994396 py : 0.987220 dz2 : 0.032994 d : 0.363761 dxz : 0.036132 dyz : 0.035672 dx2y2 : 0.173199 dxy : 0.085764 f0 : 0.002117 f : 0.036892 f+1 : 0.003378 f-1 : 0.003279 f+2 : 0.003095 f-2 : 0.006012 f+3 : 0.009304 f-3 : 0.009707 g0 : 0.000321 g : 0.002311 g+1 : 0.000192 g-1 : 0.000186 g+2 : 0.000200 g-2 : 0.000293 g+3 : 0.000232 g-3 : 0.000255 g+4 : 0.000159 g-4 : 0.000474 8 C s : 2.492602 s : 2.492602 pz : 0.924914 p : 2.759746 px : 0.910724 py : 0.924108 dz2 : 0.147639 d : 0.582779 dxz : 0.112700 dyz : 0.053239 dx2y2 : 0.162780 dxy : 0.106421 f0 : 0.008966 f : 0.060236 f+1 : 0.009180 f-1 : 0.005469 f+2 : 0.008856 f-2 : 0.007274 f+3 : 0.008665 f-3 : 0.011827 g0 : 0.000124 g : 0.001835 g+1 : 0.000347 g-1 : 0.000127 g+2 : 0.000118 g-2 : 0.000179 g+3 : 0.000205 g-3 : 0.000206 g+4 : 0.000231 g-4 : 0.000298 9 C s : 2.557046 s : 2.557046 pz : 0.831759 p : 2.753449 px : 0.943636 py : 0.978054 dz2 : 0.053489 d : 0.544779 dxz : 0.102898 dyz : 0.064228 dx2y2 : 0.137334 dxy : 0.186830 f0 : 0.005091 f : 0.052995 f+1 : 0.003735 f-1 : 0.003470 f+2 : 0.009629 f-2 : 0.006198 f+3 : 0.010344 f-3 : 0.014528 g0 : 0.000384 g : 0.002890 g+1 : 0.000348 g-1 : 0.000205 g+2 : 0.000213 g-2 : 0.000152 g+3 : 0.000418 g-3 : 0.000380 g+4 : 0.000530 g-4 : 0.000261 10 H s : 0.778100 s : 0.778100 pz : 0.062533 p : 0.234347 px : 0.117648 py : 0.054166 dz2 : 0.005745 d : 0.063038 dxz : 0.018895 dyz : 0.000531 dx2y2 : 0.016977 dxy : 0.020890 f0 : 0.000195 f : 0.001685 f+1 : 0.000213 f-1 : 0.000037 f+2 : 0.000314 f-2 : 0.000032 f+3 : 0.000377 f-3 : 0.000517 11 H s : 0.749109 s : 0.749109 pz : 0.067977 p : 0.233652 px : 0.063627 py : 0.102049 dz2 : 0.010102 d : 0.065507 dxz : 0.003820 dyz : 0.016440 dx2y2 : 0.017909 dxy : 0.017237 f0 : 0.000115 f : 0.001687 f+1 : 0.000082 f-1 : 0.000366 f+2 : 0.000175 f-2 : 0.000180 f+3 : 0.000309 f-3 : 0.000459 12 H s : 0.745395 s : 0.745395 pz : 0.117528 p : 0.236048 px : 0.055974 py : 0.062545 dz2 : 0.020414 d : 0.065158 dxz : 0.021294 dyz : 0.022717 dx2y2 : 0.000513 dxy : 0.000220 f0 : 0.000508 f : 0.001664 f+1 : 0.000545 f-1 : 0.000579 f+2 : 0.000024 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000000 13 H s : 0.739945 s : 0.739945 pz : 0.115231 p : 0.231756 px : 0.056146 py : 0.060379 dz2 : 0.020608 d : 0.065852 dxz : 0.020383 dyz : 0.020878 dx2y2 : 0.002596 dxy : 0.001388 f0 : 0.000502 f : 0.001695 f+1 : 0.000474 f-1 : 0.000480 f+2 : 0.000145 f-2 : 0.000084 f+3 : 0.000002 f-3 : 0.000009 14 H s : 0.746032 s : 0.746032 pz : 0.077774 p : 0.232948 px : 0.076975 py : 0.078199 dz2 : 0.015494 d : 0.065667 dxz : 0.010119 dyz : 0.010860 dx2y2 : 0.016908 dxy : 0.012286 f0 : 0.000157 f : 0.001701 f+1 : 0.000238 f-1 : 0.000251 f+2 : 0.000251 f-2 : 0.000281 f+3 : 0.000228 f-3 : 0.000295 15 H s : 0.728102 s : 0.728102 pz : 0.113445 p : 0.233073 px : 0.058938 py : 0.060690 dz2 : 0.022220 d : 0.067959 dxz : 0.019741 dyz : 0.020186 dx2y2 : 0.004058 dxy : 0.001754 f0 : 0.000562 f : 0.001733 f+1 : 0.000427 f-1 : 0.000446 f+2 : 0.000182 f-2 : 0.000098 f+3 : 0.000005 f-3 : 0.000013 16 H s : 0.766576 s : 0.766576 pz : 0.061851 p : 0.234403 px : 0.058594 py : 0.113958 dz2 : 0.006222 d : 0.063756 dxz : 0.002088 dyz : 0.016955 dx2y2 : 0.018709 dxy : 0.019782 f0 : 0.000172 f : 0.001681 f+1 : 0.000055 f-1 : 0.000215 f+2 : 0.000226 f-2 : 0.000127 f+3 : 0.000405 f-3 : 0.000480 17 H s : 0.763867 s : 0.763867 pz : 0.064165 p : 0.241798 px : 0.062517 py : 0.115117 dz2 : 0.006320 d : 0.064080 dxz : 0.002056 dyz : 0.017426 dx2y2 : 0.018320 dxy : 0.019958 f0 : 0.000170 f : 0.001683 f+1 : 0.000050 f-1 : 0.000226 f+2 : 0.000243 f-2 : 0.000116 f+3 : 0.000414 f-3 : 0.000462 18 H s : 0.774543 s : 0.774543 pz : 0.059831 p : 0.232100 px : 0.056810 py : 0.115460 dz2 : 0.006264 d : 0.063043 dxz : 0.001846 dyz : 0.016932 dx2y2 : 0.017857 dxy : 0.020144 f0 : 0.000165 f : 0.001661 f+1 : 0.000050 f-1 : 0.000223 f+2 : 0.000236 f-2 : 0.000111 f+3 : 0.000420 f-3 : 0.000456 19 H s : 0.792262 s : 0.792262 pz : 0.067059 p : 0.243152 px : 0.062358 py : 0.113736 dz2 : 0.005954 d : 0.061894 dxz : 0.001575 dyz : 0.017823 dx2y2 : 0.017625 dxy : 0.018917 f0 : 0.000169 f : 0.001628 f+1 : 0.000040 f-1 : 0.000232 f+2 : 0.000268 f-2 : 0.000090 f+3 : 0.000398 f-3 : 0.000433 20 H s : 0.794401 s : 0.794401 pz : 0.069241 p : 0.243534 px : 0.112758 py : 0.061535 dz2 : 0.006030 d : 0.061825 dxz : 0.018066 dyz : 0.001373 dx2y2 : 0.017187 dxy : 0.019168 f0 : 0.000170 f : 0.001641 f+1 : 0.000240 f-1 : 0.000038 f+2 : 0.000280 f-2 : 0.000082 f+3 : 0.000420 f-3 : 0.000411 21 H s : 0.740087 s : 0.740087 pz : 0.111560 p : 0.235362 px : 0.063974 py : 0.059828 dz2 : 0.021271 d : 0.065504 dxz : 0.019005 dyz : 0.020347 dx2y2 : 0.003427 dxy : 0.001453 f0 : 0.000531 f : 0.001669 f+1 : 0.000425 f-1 : 0.000454 f+2 : 0.000167 f-2 : 0.000079 f+3 : 0.000010 f-3 : 0.000002 22 H s : 0.745896 s : 0.745896 pz : 0.065253 p : 0.232118 px : 0.058472 py : 0.108393 dz2 : 0.008612 d : 0.065441 dxz : 0.001395 dyz : 0.019456 dx2y2 : 0.016458 dxy : 0.019521 f0 : 0.000136 f : 0.001687 f+1 : 0.000034 f-1 : 0.000357 f+2 : 0.000285 f-2 : 0.000080 f+3 : 0.000406 f-3 : 0.000390 23 H s : 0.777659 s : 0.777659 pz : 0.070820 p : 0.234790 px : 0.077777 py : 0.086193 dz2 : 0.008932 d : 0.063127 dxz : 0.008619 dyz : 0.011732 dx2y2 : 0.018938 dxy : 0.014906 f0 : 0.000111 f : 0.001687 f+1 : 0.000165 f-1 : 0.000233 f+2 : 0.000162 f-2 : 0.000301 f+3 : 0.000322 f-3 : 0.000392 ***************************** * 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 6.1815 6.0000 -0.1815 3.8545 3.8545 -0.0000 1 C 6.2031 6.0000 -0.2031 3.7998 3.7998 -0.0000 2 C 6.2704 6.0000 -0.2704 3.6823 3.6823 -0.0000 3 C 6.1269 6.0000 -0.1269 3.4584 3.4584 0.0000 4 C 6.1561 6.0000 -0.1561 3.7049 3.7049 -0.0000 5 C 6.0471 6.0000 -0.0471 3.8177 3.8177 -0.0000 6 C 6.0667 6.0000 -0.0667 3.8487 3.8487 -0.0000 7 C 6.2651 6.0000 -0.2651 3.8826 3.8826 -0.0000 8 C 6.1030 6.0000 -0.1030 3.6926 3.6926 -0.0000 9 C 6.1815 6.0000 -0.1815 3.8471 3.8471 -0.0000 10 H 0.8833 1.0000 0.1167 1.0122 1.0122 0.0000 11 H 0.8839 1.0000 0.1161 0.9975 0.9975 -0.0000 12 H 0.8774 1.0000 0.1226 0.9968 0.9968 -0.0000 13 H 0.8518 1.0000 0.1482 1.0174 1.0174 0.0000 14 H 0.8634 1.0000 0.1366 0.9852 0.9852 -0.0000 15 H 0.8599 1.0000 0.1401 1.0431 1.0431 -0.0000 16 H 0.8982 1.0000 0.1018 1.0184 1.0184 0.0000 17 H 0.9416 1.0000 0.0584 1.0372 1.0372 0.0000 18 H 0.9208 1.0000 0.0792 1.0407 1.0407 0.0000 19 H 0.8984 1.0000 0.1016 1.0387 1.0387 -0.0000 20 H 0.8821 1.0000 0.1179 1.0272 1.0272 -0.0000 21 H 0.8715 1.0000 0.1285 1.0139 1.0139 -0.0000 22 H 0.8802 1.0000 0.1198 1.0007 1.0007 -0.0000 23 H 0.8863 1.0000 0.1137 1.0129 1.0129 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9767 B( 0-C , 9-C ) : 1.7982 B( 0-C , 10-H ) : 1.0097 B( 1-C , 2-C ) : 0.8816 B( 1-C , 11-H ) : 0.9766 B( 1-C , 12-H ) : 0.9652 B( 2-C , 3-C ) : 0.7968 B( 2-C , 13-H ) : 0.9771 B( 2-C , 14-H ) : 0.9820 B( 3-C , 4-C ) : 0.9293 B( 3-C , 8-C ) : 0.7781 B( 3-C , 15-H ) : 0.9776 B( 4-C , 5-C ) : 1.6592 B( 4-C , 7-C ) : 0.1138 B( 4-C , 16-H ) : 1.0149 B( 5-C , 6-C ) : 1.0758 B( 5-C , 17-H ) : 1.0302 B( 6-C , 7-C ) : 1.7155 B( 6-C , 18-H ) : 1.0226 B( 7-C , 19-H ) : 1.0110 B( 7-C , 20-H ) : 1.0035 B( 8-C , 9-C ) : 0.9746 B( 8-C , 21-H ) : 0.9677 B( 8-C , 22-H ) : 0.9729 B( 9-C , 23-H ) : 1.0094 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 9 sec Total time .... 69.281 sec Sum of individual times .... 66.453 sec ( 95.9%) SCF preparation .... 0.612 sec ( 0.9%) Fock matrix formation .... 60.371 sec ( 87.1%) Startup .... 0.193 sec ( 0.3% of F) Split-RI-J .... 39.643 sec ( 65.7% of F) XC integration .... 22.453 sec ( 37.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.705 sec ( 7.6% of XC) Density eval. .... 8.062 sec ( 35.9% of XC) XC-Functional eval. .... 0.132 sec ( 0.6% of XC) XC-Potential eval. .... 9.739 sec ( 43.4% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.629 sec ( 0.9%) Total Energy calculation .... 0.251 sec ( 0.4%) Population analysis .... 0.190 sec ( 0.3%) Orbital Transformation .... 0.505 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.044 sec ( 3.0%) SOSCF solution .... 1.851 sec ( 2.7%) Finished LeanSCF after 69.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 145.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... YES GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 24 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0143, -0.1014, 0.0356) 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 ( 18.7 sec) DFT XC-terms ... done ( 27.8 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 37 NV=1145 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.3 sec) Recalculating density on grid ... done ( 0.7 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 5.9 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 54.5 sec) Property integrals calculated in 54.6 sec Maximum memory used throughout the entire PROPINT-calculation: 317.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.675393780468 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... YES Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.014284 -0.101440 0.035582 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 72 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 3 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_nmr.grid_cpscf.tmp) Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1182 Dimension of the CPSCF-problem ... 42365 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 3 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 2.2820e-01 ( 1.5 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.6549e-03 ( 1.5 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.9562e-05 ( 1.5 sec 3/ 3 done) CP-SCF equations solved in 4.5 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 180.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.014284 -0.101440 0.035582 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... YES ( 24 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -389.6753937804684824 Eh Basis : AO X Y Z Electronic contribution: -0.011876596 -1.342060706 -0.143126622 Nuclear contribution : -0.185788083 1.319395089 0.045837055 ----------------------------------------- Total Dipole Moment : -0.197664680 -0.022665617 -0.097289567 ----------------------------------------- Magnitude (a.u.) : 0.221473059 Magnitude (Debye) : 0.562939777 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.122115 0.019198 0.017360 Rotational constants in MHz : 3660.927870 575.549502 520.450140 Dipole components along the rotational axes: x,y,z [a.u.] : -0.209563 0.014294 0.070209 x,y,z [Debye]: -0.532667 0.036333 0.178456 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.1 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) : 263.071 0.886 0.516 2.566 256.401 -18.320 -1.817 -16.222 230.201 Paramagnetic contribution to the shielding tensor (ppm): -323.951 -22.611 8.743 -31.411 -193.471 58.131 11.780 57.648 -99.229 Total shielding tensor (ppm): -60.880 -21.725 9.258 -28.846 62.930 39.811 9.963 41.426 130.972 Diagonalized sT*s matrix: sDSO 264.786 263.234 221.654 iso= 249.891 sPSO -218.493 -326.426 -71.733 iso= -205.550 --------------- --------------- --------------- Total 46.293 -63.192 149.921 iso= 44.341 Orientation: X -0.0474974 0.9986174 -0.0225226 Y 0.9024668 0.0525669 0.4275399 Z -0.4281328 0.0000189 0.9037159 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 249.774 1.328 0.753 -2.299 238.163 -4.890 3.487 -3.416 239.550 Paramagnetic contribution to the shielding tensor (ppm): -96.454 3.388 -2.783 11.590 -95.051 10.470 -5.767 5.510 -92.144 Total shielding tensor (ppm): 153.319 4.716 -2.030 9.291 143.112 5.580 -2.279 2.094 147.406 Diagonalized sT*s matrix: sDSO 244.119 236.254 247.114 iso= 242.495 sPSO -106.536 -86.884 -90.230 iso= -94.550 --------------- --------------- --------------- Total 137.583 149.370 156.884 iso= 147.946 Orientation: X -0.4106884 -0.1646284 -0.8967901 Y 0.8174599 0.3691640 -0.4421282 Z -0.4038494 0.9146669 0.0170342 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 254.244 -3.124 1.332 -7.661 254.957 0.213 0.237 -2.635 245.349 Paramagnetic contribution to the shielding tensor (ppm): -106.983 -1.423 0.663 2.682 -105.102 3.139 -1.603 -0.661 -93.298 Total shielding tensor (ppm): 147.261 -4.547 1.995 -4.979 149.854 3.353 -1.366 -3.295 152.050 Diagonalized sT*s matrix: sDSO 249.309 245.203 260.037 iso= 251.516 sPSO -105.696 -93.164 -106.524 iso= -101.795 --------------- --------------- --------------- Total 143.614 152.038 153.513 iso= 149.722 Orientation: X 0.7953176 0.0509385 -0.6040490 Y 0.6058555 -0.1000383 0.7892601 Z -0.0202243 -0.9936788 -0.1104236 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.755 -3.142 -2.350 -0.067 247.651 -2.871 -3.034 -7.081 237.534 Paramagnetic contribution to the shielding tensor (ppm): -118.471 -6.672 1.556 -4.649 -119.701 4.167 12.252 3.668 -90.975 Total shielding tensor (ppm): 138.284 -9.814 -0.793 -4.716 127.950 1.297 9.217 -3.413 146.559 Diagonalized sT*s matrix: sDSO 248.903 250.587 242.450 iso= 247.314 sPSO -124.746 -111.068 -93.333 iso= -109.716 --------------- --------------- --------------- Total 124.158 139.519 149.117 iso= 137.598 Orientation: X 0.4753334 -0.7341280 0.4848859 Y 0.8784101 0.4270299 -0.2145721 Z -0.0495374 0.5279219 0.8478470 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 272.072 4.367 10.017 1.406 256.759 5.992 3.309 7.901 243.671 Paramagnetic contribution to the shielding tensor (ppm): -268.358 53.125 -30.043 49.682 -281.901 -34.112 -20.439 -35.748 -127.014 Total shielding tensor (ppm): 3.714 57.492 -20.026 51.089 -25.141 -28.121 -17.130 -27.847 116.657 Diagonalized sT*s matrix: sDSO 273.460 258.960 240.081 iso= 257.501 sPSO -240.572 -325.751 -110.949 iso= -225.758 --------------- --------------- --------------- Total 32.888 -66.791 129.132 iso= 31.743 Orientation: X 0.8107397 0.5402670 -0.2254168 Y 0.4787420 -0.8335000 -0.2758332 Z 0.3369084 -0.1157124 0.9344000 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.464 4.002 8.333 3.996 256.370 3.283 7.325 3.328 245.200 Paramagnetic contribution to the shielding tensor (ppm): -253.978 53.961 -24.053 40.279 -266.882 -27.860 -25.886 -26.215 -112.699 Total shielding tensor (ppm): 15.485 57.963 -15.720 44.275 -10.512 -24.577 -18.561 -22.888 132.501 Diagonalized sT*s matrix: sDSO 271.510 256.858 242.666 iso= 257.011 sPSO -259.012 -273.828 -100.719 iso= -211.186 --------------- --------------- --------------- Total 12.498 -16.970 141.946 iso= 45.825 Orientation: X 0.9758208 -0.0364265 -0.2155154 Y -0.0140100 0.9735633 -0.2279872 Z 0.2181227 0.2254940 0.9495130 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.760 2.626 8.990 2.297 257.101 9.896 9.881 7.593 230.589 Paramagnetic contribution to the shielding tensor (ppm): -262.880 59.447 -25.844 55.688 -286.711 -35.849 -27.499 -32.685 -101.256 Total shielding tensor (ppm): 4.880 62.074 -16.854 57.986 -29.610 -25.953 -17.618 -25.092 129.332 Diagonalized sT*s matrix: sDSO 270.961 258.188 226.301 iso= 251.817 sPSO -230.764 -333.089 -86.994 iso= -216.949 --------------- --------------- --------------- Total 40.196 -74.901 139.307 iso= 34.867 Orientation: X 0.8100922 0.5435055 -0.2198916 Y 0.5006593 -0.8364371 -0.2229646 Z 0.3051080 -0.0705311 0.9497023 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.803 5.589 8.842 5.269 261.872 8.915 9.874 9.888 229.213 Paramagnetic contribution to the shielding tensor (ppm): -249.506 51.790 -27.597 54.262 -235.232 -24.182 -28.157 -25.824 -85.725 Total shielding tensor (ppm): 13.297 57.379 -18.755 59.531 26.639 -15.267 -18.283 -15.936 143.488 Diagonalized sT*s matrix: sDSO 256.944 271.838 225.105 iso= 251.296 sPSO -295.736 -201.081 -73.647 iso= -190.155 --------------- --------------- --------------- Total -38.791 70.758 151.458 iso= 61.141 Orientation: X 0.7257906 0.6513579 -0.2212710 Y -0.6878724 0.6907858 -0.2228151 Z 0.0077184 0.3139233 0.9494170 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 253.169 1.307 -4.776 6.704 241.975 -4.946 -4.061 -2.196 248.200 Paramagnetic contribution to the shielding tensor (ppm): -102.420 7.848 -0.479 2.627 -109.090 8.411 -2.893 2.886 -108.511 Total shielding tensor (ppm): 150.749 9.155 -5.256 9.332 132.886 3.465 -6.954 0.690 139.689 Diagonalized sT*s matrix: sDSO 242.665 243.803 256.877 iso= 247.782 sPSO -115.309 -103.972 -100.740 iso= -106.674 --------------- --------------- --------------- Total 127.357 139.831 156.137 iso= 141.108 Orientation: X -0.4206086 0.1257640 -0.8984831 Y 0.8384381 0.4321983 -0.3320032 Z -0.3465688 0.8929659 0.2872316 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.859 -3.334 1.021 -1.477 253.335 -14.566 0.302 -13.620 231.435 Paramagnetic contribution to the shielding tensor (ppm): -303.076 -44.639 26.528 -39.681 -204.145 62.075 24.407 67.209 -110.409 Total shielding tensor (ppm): -35.217 -47.973 27.549 -41.158 49.190 47.509 24.708 53.589 121.026 Diagonalized sT*s matrix: sDSO 266.634 261.407 224.588 iso= 250.876 sPSO -222.265 -317.833 -77.532 iso= -205.876 --------------- --------------- --------------- Total 44.369 -56.426 147.057 iso= 45.000 Orientation: X 0.7201626 0.6932048 0.0288605 Y -0.6213237 0.6258584 0.4714426 Z 0.3087437 -0.3574470 0.8814244 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 44.590 -2.776 2.661 -0.039 20.573 -5.103 0.165 -5.129 13.878 Paramagnetic contribution to the shielding tensor (ppm): -19.092 2.756 -2.644 -0.460 5.829 3.799 -0.020 3.972 10.058 Total shielding tensor (ppm): 25.498 -0.020 0.016 -0.499 26.402 -1.304 0.145 -1.158 23.936 Diagonalized sT*s matrix: sDSO 11.257 43.156 24.628 iso= 26.347 sPSO 12.169 -17.708 2.333 iso= -1.068 --------------- --------------- --------------- Total 23.426 25.448 26.961 iso= 25.279 Orientation: X 0.0112624 -0.9823901 0.1865015 Y 0.3844288 -0.1679248 -0.9077531 Z 0.9230859 0.0819200 0.3757678 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.545 -6.756 -2.073 -9.828 33.378 2.299 -2.196 0.428 28.045 Paramagnetic contribution to the shielding tensor (ppm): 3.077 3.360 2.000 6.287 -0.934 -1.624 1.944 1.048 -3.450 Total shielding tensor (ppm): 29.622 -3.396 -0.074 -3.541 32.444 0.675 -0.252 1.476 24.595 Diagonalized sT*s matrix: sDSO 27.869 20.846 39.254 iso= 29.323 sPSO -3.442 6.518 -4.383 iso= -0.436 --------------- --------------- --------------- Total 24.426 27.364 34.871 iso= 28.887 Orientation: X -0.0815921 0.8300031 -0.5517586 Y -0.1599700 0.5355209 0.8292328 Z 0.9837440 0.1559236 0.0890813 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 24.994 -1.051 1.466 -0.757 22.545 -4.411 5.383 -0.712 40.352 Paramagnetic contribution to the shielding tensor (ppm): 2.454 1.093 0.479 0.495 3.671 2.117 -3.255 -2.309 -7.441 Total shielding tensor (ppm): 27.448 0.043 1.946 -0.262 26.216 -2.294 2.128 -3.021 32.911 Diagonalized sT*s matrix: sDSO 23.329 23.738 40.824 iso= 29.297 sPSO 1.791 3.324 -6.431 iso= -0.439 --------------- --------------- --------------- Total 25.119 27.063 34.393 iso= 28.858 Orientation: X -0.2891370 0.9170053 0.2747744 Y 0.8779874 0.3684141 -0.3056292 Z 0.3814944 -0.1528798 0.9116413 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.151 1.063 -0.004 -3.681 29.376 5.525 -2.159 3.027 45.689 Paramagnetic contribution to the shielding tensor (ppm): -0.043 -1.853 1.651 4.190 -0.402 -2.043 3.580 1.210 -14.719 Total shielding tensor (ppm): 29.108 -0.790 1.647 0.509 28.974 3.483 1.421 4.236 30.970 Diagonalized sT*s matrix: sDSO 31.630 30.021 42.564 iso= 34.739 sPSO -5.978 -0.835 -8.350 iso= -5.055 --------------- --------------- --------------- Total 25.652 29.186 34.214 iso= 29.684 Orientation: X 0.3123905 0.9229399 0.2249314 Y 0.7200858 -0.3845007 0.5776120 Z -0.6195874 0.0184706 0.7847103 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.987 5.748 -4.467 1.891 36.884 -7.119 -6.171 -6.524 36.495 Paramagnetic contribution to the shielding tensor (ppm): -0.992 -3.828 3.733 0.679 -6.631 4.229 5.688 2.438 -10.326 Total shielding tensor (ppm): 30.995 1.920 -0.733 2.570 30.253 -2.890 -0.484 -4.086 26.168 Diagonalized sT*s matrix: sDSO 31.079 30.207 44.079 iso= 35.122 sPSO -6.965 -0.878 -10.106 iso= -5.983 --------------- --------------- --------------- Total 24.114 29.329 33.973 iso= 29.139 Orientation: X -0.0885239 -0.7879789 -0.6093052 Y 0.5086723 0.4901660 -0.7078064 Z 0.8563971 -0.3725944 0.3574316 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.560 -0.291 0.727 4.363 27.833 4.412 3.063 3.118 43.654 Paramagnetic contribution to the shielding tensor (ppm): -3.674 -0.261 -1.065 -5.421 -0.793 -2.006 -2.847 -0.231 -11.391 Total shielding tensor (ppm): 26.886 -0.552 -0.338 -1.058 27.040 2.407 0.216 2.887 32.263 Diagonalized sT*s matrix: sDSO 29.092 29.345 43.610 iso= 34.016 sPSO -3.550 -2.090 -10.219 iso= -5.286 --------------- --------------- --------------- Total 25.543 27.255 33.391 iso= 28.730 Orientation: X 0.4710249 0.8804595 -0.0540978 Y 0.8204175 -0.4147199 0.3936021 Z -0.3241152 0.2297791 0.9176878 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.897 -5.107 0.689 -0.856 41.427 2.811 -0.463 2.917 33.135 Paramagnetic contribution to the shielding tensor (ppm): -3.863 6.749 0.021 1.198 -18.662 -2.514 0.744 -2.740 -9.464 Total shielding tensor (ppm): 29.033 1.642 0.710 0.342 22.765 0.297 0.281 0.177 23.671 Diagonalized sT*s matrix: sDSO 41.064 34.119 32.277 iso= 35.820 sPSO -18.475 -10.473 -3.041 iso= -10.663 --------------- --------------- --------------- Total 22.589 23.646 29.235 iso= 25.157 Orientation: X 0.1504024 0.1212453 0.9811619 Y -0.9766889 -0.1355300 0.1664646 Z 0.1531600 -0.9833266 0.0980348 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.869 -0.512 0.044 -3.635 41.245 -0.225 -1.829 0.619 38.991 Paramagnetic contribution to the shielding tensor (ppm): -5.189 3.843 2.107 6.420 -19.245 0.369 4.121 -0.145 -15.660 Total shielding tensor (ppm): 29.680 3.331 2.152 2.785 22.000 0.143 2.292 0.473 23.331 Diagonalized sT*s matrix: sDSO 41.872 39.034 34.198 iso= 38.368 sPSO -21.038 -16.210 -2.845 iso= -13.364 --------------- --------------- --------------- Total 20.834 22.824 31.353 iso= 25.004 Orientation: X 0.3713221 0.1710739 0.9126081 Y -0.9038574 0.2915571 0.3131075 Z -0.2125128 -0.9411313 0.2628880 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.655 -4.724 1.025 -4.258 39.929 5.723 1.774 4.094 20.462 Paramagnetic contribution to the shielding tensor (ppm): -4.376 6.886 0.187 6.495 -16.929 -5.373 -0.500 -3.756 3.376 Total shielding tensor (ppm): 27.280 2.163 1.213 2.237 23.000 0.350 1.275 0.337 23.838 Diagonalized sT*s matrix: sDSO 42.491 18.896 30.660 iso= 30.682 sPSO -20.438 4.614 -2.104 iso= -5.976 --------------- --------------- --------------- Total 22.053 23.509 28.556 iso= 24.706 Orientation: X 0.4068292 0.1967338 0.8920683 Y -0.9068986 0.2042064 0.3685576 Z -0.1096584 -0.9589555 0.2614947 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.579 -0.715 1.466 -1.505 41.095 3.421 1.609 4.835 21.436 Paramagnetic contribution to the shielding tensor (ppm): -1.610 4.828 -0.129 2.847 -15.449 -3.023 -0.892 -3.802 4.004 Total shielding tensor (ppm): 26.969 4.113 1.337 1.343 25.646 0.398 0.717 1.034 25.440 Diagonalized sT*s matrix: sDSO 37.099 20.251 33.760 iso= 30.370 sPSO -13.597 4.807 -4.265 iso= -4.352 --------------- --------------- --------------- Total 23.502 25.058 29.495 iso= 26.018 Orientation: X 0.6456069 0.2036242 0.7360223 Y -0.7628519 0.2165566 0.6092292 Z -0.0353367 -0.9547986 0.2951455 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.801 -2.320 6.298 -2.902 26.072 4.630 7.610 4.517 6.999 Paramagnetic contribution to the shielding tensor (ppm): -13.732 3.768 -5.518 5.863 -0.054 -3.730 -6.463 -3.975 18.348 Total shielding tensor (ppm): 27.070 1.448 0.779 2.961 26.018 0.900 1.147 0.542 25.347 Diagonalized sT*s matrix: sDSO 34.097 4.470 35.305 iso= 24.624 sPSO -9.820 20.501 -6.119 iso= 1.521 --------------- --------------- --------------- Total 24.277 24.972 29.186 iso= 26.145 Orientation: X 0.6165668 0.2077008 0.7594115 Y -0.7859424 0.2190534 0.5781956 Z -0.0462600 -0.9533499 0.2983019 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.075 1.314 2.645 1.652 23.619 -2.084 0.509 -1.011 44.829 Paramagnetic contribution to the shielding tensor (ppm): 0.803 -1.374 -1.183 -1.625 3.077 0.407 0.481 -1.502 -12.438 Total shielding tensor (ppm): 28.878 -0.061 1.462 0.026 26.696 -1.677 0.990 -2.513 32.392 Diagonalized sT*s matrix: sDSO 24.609 28.632 43.282 iso= 32.174 sPSO 1.351 -0.010 -9.899 iso= -2.853 --------------- --------------- --------------- Total 25.959 28.622 33.384 iso= 29.322 Orientation: X -0.1344842 0.9592640 0.2484484 Y 0.9322704 0.2074584 -0.2963662 Z 0.3358362 -0.1917645 0.9221933 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.981 -2.386 -1.425 2.113 39.091 1.574 1.194 2.041 31.365 Paramagnetic contribution to the shielding tensor (ppm): 1.718 2.197 0.866 -2.451 -4.974 -1.409 -2.132 -1.493 -6.426 Total shielding tensor (ppm): 27.699 -0.189 -0.559 -0.338 34.117 0.165 -0.938 0.548 24.939 Diagonalized sT*s matrix: sDSO 30.917 26.316 39.204 iso= 32.145 sPSO -6.176 1.554 -5.060 iso= -3.227 --------------- --------------- --------------- Total 24.740 27.870 34.144 iso= 28.918 Orientation: X 0.2392344 -0.9698161 0.0471563 Y -0.0266290 -0.0551016 -0.9981256 Z 0.9705966 0.2375303 -0.0390074 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.832 9.119 -4.576 8.279 30.425 -8.591 -4.613 -8.835 17.823 Paramagnetic contribution to the shielding tensor (ppm): -7.674 -10.055 5.061 -8.628 -4.320 7.387 4.623 7.825 5.792 Total shielding tensor (ppm): 26.158 -0.937 0.486 -0.349 26.104 -1.204 0.010 -1.010 23.615 Diagonalized sT*s matrix: sDSO 13.624 43.514 24.943 iso= 27.360 sPSO 9.570 -17.885 2.112 iso= -2.067 --------------- --------------- --------------- Total 23.194 25.629 27.055 iso= 25.293 Orientation: X -0.0031583 0.7970640 -0.6038866 Y 0.3574529 0.5648908 0.7437243 Z 0.9339258 -0.2135121 -0.2866969 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 44.341 158.371 1 C 147.946 13.407 2 C 149.722 5.687 3 C 137.598 17.278 4 C 31.743 146.083 5 C 45.825 144.182 6 C 34.867 156.660 7 C 61.141 135.475 8 C 141.108 22.543 9 C 45.000 153.085 10 H 25.279 2.524 11 H 28.887 8.976 12 H 28.858 8.302 13 H 29.684 6.794 14 H 29.139 7.251 15 H 28.730 6.992 16 H 25.157 6.118 17 H 25.004 9.523 18 H 24.706 5.775 19 H 26.018 5.215 20 H 26.145 4.562 21 H 29.322 6.093 22 H 28.918 7.839 23 H 25.293 2.643 NMR shielding tensor and spin rotation calculation done in 2.2 sec Maximum memory used throughout the entire PROP-calculation: 139.2 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 ... 140.406 sec (= 2.340 min) Startup calculation ... 4.289 sec (= 0.071 min) 3.1 % SCF iterations ... 71.602 sec (= 1.193 min) 51.0 % Property integrals ... 55.492 sec (= 0.925 min) 39.5 % SCF Response ... 5.867 sec (= 0.098 min) 4.2 % Property calculations ... 3.155 sec (= 0.053 min) 2.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 21 seconds 123 msec