***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 14:17:25 2026 * Host name: algochem-pc1 * Process ID: 76810 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,17} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.282562 0.600196 -0.708633 C -0.940355 1.280292 -0.686940 C -0.093078 0.900571 0.543037 C 1.380574 1.380150 0.432748 C 2.362883 0.246297 0.077942 C 1.752132 -0.728866 -0.934656 C 0.480008 -1.409251 -0.371740 C -0.163326 -0.622975 0.794548 C -1.613627 -1.065583 1.049531 C -2.588257 -0.451575 0.078385 H -3.040882 0.991649 -1.408477 H -0.390005 1.043928 -1.628109 H -1.075092 2.384674 -0.717035 H -0.564458 1.398982 1.418332 H 1.698816 1.856751 1.383236 H 1.444062 2.177869 -0.339351 H 3.309247 0.674649 -0.313026 H 2.642644 -0.313899 0.996948 H 2.497938 -1.493807 -1.234282 H 1.508934 -0.168109 -1.863499 H -0.268063 -1.544842 -1.181245 H 0.720529 -2.431136 -0.008703 H 0.423599 -0.834332 1.714574 H -1.918329 -0.802286 2.089477 H -1.685486 -2.175562 1.004213 H -3.597849 -0.893783 0.022215 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.313417 1.134206 -1.339122 1 C 6.0000 0 12.011 -1.777013 2.419401 -1.298128 2 C 6.0000 0 12.011 -0.175892 1.701833 1.026191 3 C 6.0000 0 12.011 2.608907 2.608106 0.817775 4 C 6.0000 0 12.011 4.465202 0.465434 0.147289 5 C 6.0000 0 12.011 3.311050 -1.377357 -1.766244 6 C 6.0000 0 12.011 0.907084 -2.663098 -0.702487 7 C 6.0000 0 12.011 -0.308641 -1.177252 1.501478 8 C 6.0000 0 12.011 -3.049313 -2.013660 1.983326 9 C 6.0000 0 12.011 -4.891097 -0.853353 0.148126 10 H 1.0000 0 1.008 -5.746434 1.873945 -2.661636 11 H 1.0000 0 1.008 -0.737003 1.972738 -3.076680 12 H 1.0000 0 1.008 -2.031629 4.506381 -1.355000 13 H 1.0000 0 1.008 -1.066671 2.643693 2.680259 14 H 1.0000 0 1.008 3.210297 3.508751 2.613937 15 H 1.0000 0 1.008 2.728882 4.115576 -0.641280 16 H 1.0000 0 1.008 6.253571 1.274902 -0.591533 17 H 1.0000 0 1.008 4.993873 -0.593183 1.883959 18 H 1.0000 0 1.008 4.720419 -2.822886 -2.332455 19 H 1.0000 0 1.008 2.851472 -0.317680 -3.521503 20 H 1.0000 0 1.008 -0.506566 -2.919328 -2.232230 21 H 1.0000 0 1.008 1.361602 -4.594181 -0.016446 22 H 1.0000 0 1.008 0.800486 -1.576659 3.240075 23 H 1.0000 0 1.008 -3.625116 -1.516101 3.948539 24 H 1.0000 0 1.008 -3.185107 -4.111216 1.897688 25 H 1.0000 0 1.008 -6.798949 -1.689005 0.041980 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.504832477824 0.00000000 0.00000000 C 2 1 0 1.541074226992 112.98732976 0.00000000 C 3 2 1 1.553644070521 112.87818773 169.02680839 C 4 3 2 1.541570917839 113.18514374 256.70163171 C 5 4 3 1.532747327570 111.47492647 38.27180864 C 6 5 4 1.548579233574 111.51321751 298.88599209 C 3 2 1 1.545763558485 110.34892845 44.13891784 C 8 3 2 1.537625169719 110.70527420 299.97898852 C 1 2 3 1.348728661292 123.10552869 345.49368560 H 1 2 3 1.103660408797 117.49592865 165.60288335 H 2 1 3 1.115594975588 109.39601939 123.52597967 H 2 1 3 1.112977704232 109.88199187 237.47657632 H 3 2 1 1.112094405321 106.54167032 288.18096701 H 4 3 2 1.109889148478 110.10424682 134.06377394 H 4 3 2 1.111990645152 108.95857142 18.59809640 H 5 4 3 1.109930733615 109.90888494 161.32637808 H 5 4 3 1.112051169494 109.91451007 277.28843702 H 6 5 4 1.109566159809 110.43702650 175.83316122 H 6 5 4 1.111909618135 108.55224967 60.49278442 H 7 6 5 1.110537475886 110.00066987 143.44229574 H 7 6 5 1.110808339920 110.18895520 259.67262473 H 8 3 2 1.111575718406 107.34258192 182.54111242 H 9 8 3 1.115193392165 110.14450134 282.51642479 H 9 8 3 1.113225411786 109.94670462 167.49782819 H 10 1 2 1.103620854564 119.34783629 179.09805525 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.843721260518 0.00000000 0.00000000 C 2 1 0 2.912208241059 112.98732976 0.00000000 C 3 2 1 2.935961802876 112.87818773 169.02680839 C 4 3 2 2.913146850733 113.18514374 256.70163171 C 5 4 3 2.896472681608 111.47492647 38.27180864 C 6 5 4 2.926390648133 111.51321751 298.88599209 C 3 2 1 2.921069793333 110.34892845 44.13891784 C 8 3 2 2.905690467393 110.70527420 299.97898852 C 1 2 3 2.548727798812 123.10552869 345.49368560 H 1 2 3 2.085615917477 117.49592865 165.60288335 H 2 1 3 2.108168980240 109.39601939 123.52597967 H 2 1 3 2.103223054159 109.88199187 237.47657632 H 3 2 1 2.101553861122 106.54167032 288.18096701 H 4 3 2 2.097386529634 110.10424682 134.06377394 H 4 3 2 2.101357782820 108.95857142 18.59809640 H 5 4 3 2.097465114155 109.90888494 161.32637808 H 5 4 3 2.101472157251 109.91451007 277.28843702 H 6 5 4 2.096776169505 110.43702650 175.83316122 H 6 5 4 2.101204663949 108.55224967 60.49278442 H 7 6 5 2.098611690881 110.00066987 143.44229574 H 7 6 5 2.099123549724 110.18895520 259.67262473 H 8 3 2 2.100573684904 107.34258192 182.54111242 H 9 8 3 2.107410097551 110.14450134 282.51642479 H 9 8 3 2.103691153597 109.94670462 167.49782819 H 10 1 2 2.085541170810 119.34783629 179.09805525 --------------------- 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 Atom 24H basis set group => 2 Atom 25H 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 ... 26 Number of basis functions ... 1248 Number of shells ... 376 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 ... 5452 # of shells in Aux-J ... 1292 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5452 # of shells in Aux-JK ... 1292 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5452 # of shells in Aux-C ... 1292 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 376 => 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 ... 70876 Shell pairs after pre-screening ... 58459 Total number of primitive shell pairs ... 176204 Primitive shell pairs kept ... 105337 la=0 lb=0: 6062 shell pairs la=1 lb=0: 14225 shell pairs la=1 lb=1: 8011 shell pairs la=2 lb=0: 7197 shell pairs la=2 lb=1: 8069 shell pairs la=2 lb=2: 2105 shell pairs la=3 lb=0: 3491 shell pairs la=3 lb=1: 3776 shell pairs la=3 lb=2: 1961 shell pairs la=3 lb=3: 470 shell pairs la=4 lb=0: 1024 shell pairs la=4 lb=1: 1150 shell pairs la=4 lb=2: 595 shell pairs la=4 lb=3: 275 shell pairs la=4 lb=4: 48 shell pairs Checking whether 4 symmetric matrices of dimension 1248 fit in memory :Max Core in MB = 4096.00 MB in use = 81.06 MB left = 4014.94 MB needed = 23.78 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.2 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.173212987654 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.935e-06 Time for diagonalization ... 0.155 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.097 sec Total time needed ... 0.262 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 ... 115056 Total number of batches ... 1812 Average number of points per batch ... 63 Average number of grid points per atom ... 4425 Grids setup in 0.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 5.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 145.2 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 .... 5452 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 76 Basis Dimension Dim .... 1248 Nuclear Repulsion ENuc .... 560.1732129877 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.5 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.7 sec) promolecular density results # of electrons = 75.994861385 EX = -55.847460612 EC = -2.514631645 EX+EC = -58.362092257 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.9 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 2.8 sec Maximum memory used throughout the entire GUESS-calculation: 140.0 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 -390.6293922580695153 0.00e+00 1.46e-03 5.62e-02 1.56e-01 0.700 10.3 2 -390.7699749225934056 -1.41e-01 1.06e-03 4.53e-02 7.23e-02 0.700 9.5 ***Turning on AO-DIIS*** 3 -390.8184229585610865 -4.84e-02 4.96e-04 1.19e-02 2.40e-02 0.700 9.1 4 -390.8477368397863074 -2.93e-02 1.06e-03 2.64e-02 1.48e-02 0.000 9.3 5 -390.9145233600094116 -6.68e-02 1.58e-04 6.67e-03 5.51e-03 0.000 9.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -390.9150981553884776 -5.75e-04 5.91e-05 9.09e-04 1.06e-03 8.9 *** Restarting incremental Fock matrix formation *** 7 -390.9151334528831967 -3.53e-05 7.01e-05 1.26e-03 2.17e-04 10.3 8 -390.9151361244298641 -2.67e-06 2.47e-05 9.58e-04 2.97e-04 7.7 9 -390.9151369969064262 -8.72e-07 1.95e-05 4.09e-04 2.84e-04 7.5 10 -390.9151377119138715 -7.15e-07 9.32e-06 6.19e-04 1.14e-04 9.0 11 -390.9151382284227338 -5.17e-07 6.93e-06 1.66e-04 2.91e-05 9.2 12 -390.9151382041636680 2.43e-08 5.40e-06 4.64e-04 1.38e-05 9.6 13 -390.9151381671973695 3.70e-08 1.07e-05 9.81e-04 7.12e-06 7.0 14 -390.9151383131315924 -1.46e-07 6.00e-06 4.64e-04 2.18e-06 6.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -390.91513828977804 Eh -10637.34170 eV Components: Nuclear Repulsion : 560.17321298765364 Eh 15243.08807 eV Electronic Energy : -951.08835127743168 Eh -25880.42977 eV One Electron Energy: -1636.80502977074934 Eh -44539.72922 eV Two Electron Energy: 685.71667849331766 Eh 18659.29944 eV Virial components: Potential Energy : -779.58125117568943 Eh -21213.48432 eV Kinetic Energy : 388.66611288591139 Eh 10576.14261 eV Virial Ratio : 2.00578652300600 DFT components: N(Alpha) : 38.000091958890 electrons N(Beta) : 38.000091958890 electrons N(Total) : 76.000183917781 electrons E(X) : -57.889777070157 Eh E(C) : -2.499958357976 Eh E(XC) : -60.389735428133 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4593e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.6439e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.0041e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0621e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1763e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5913e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.988415 -271.7986 1 2.0000 -9.988023 -271.7879 2 2.0000 -9.987669 -271.7783 3 2.0000 -9.987503 -271.7738 4 2.0000 -9.983360 -271.6611 5 2.0000 -9.983221 -271.6573 6 2.0000 -9.982837 -271.6468 7 2.0000 -9.981960 -271.6229 8 2.0000 -9.981286 -271.6046 9 2.0000 -9.980939 -271.5951 10 2.0000 -0.786272 -21.3956 11 2.0000 -0.733441 -19.9579 12 2.0000 -0.698783 -19.0149 13 2.0000 -0.672543 -18.3008 14 2.0000 -0.653995 -17.7961 15 2.0000 -0.578628 -15.7453 16 2.0000 -0.551858 -15.0168 17 2.0000 -0.546676 -14.8758 18 2.0000 -0.488159 -13.2835 19 2.0000 -0.456443 -12.4204 20 2.0000 -0.448628 -12.2078 21 2.0000 -0.417809 -11.3692 22 2.0000 -0.407749 -11.0954 23 2.0000 -0.387736 -10.5508 24 2.0000 -0.381816 -10.3897 25 2.0000 -0.369821 -10.0633 26 2.0000 -0.352194 -9.5837 27 2.0000 -0.346406 -9.4262 28 2.0000 -0.334159 -9.0929 29 2.0000 -0.321766 -8.7557 30 2.0000 -0.312511 -8.5039 31 2.0000 -0.305962 -8.3257 32 2.0000 -0.301068 -8.1925 33 2.0000 -0.292996 -7.9728 34 2.0000 -0.257982 -7.0200 35 2.0000 -0.252774 -6.8783 36 2.0000 -0.251428 -6.8417 37 2.0000 -0.210808 -5.7364 38 0.0000 -0.015586 -0.4241 39 0.0000 -0.006297 -0.1713 40 0.0000 0.002749 0.0748 41 0.0000 0.006284 0.1710 42 0.0000 0.010847 0.2952 43 0.0000 0.028486 0.7751 44 0.0000 0.030772 0.8373 45 0.0000 0.034694 0.9441 46 0.0000 0.038930 1.0593 47 0.0000 0.041389 1.1263 48 0.0000 0.055654 1.5144 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.177304 1 C : -0.134485 2 C : -0.142605 3 C : -0.218993 4 C : -0.261616 5 C : -0.265160 6 C : -0.160738 7 C : -0.195217 8 C : -0.164995 9 C : -0.223431 10 H : 0.109950 11 H : 0.126873 12 H : 0.118639 13 H : 0.149549 14 H : 0.115670 15 H : 0.113679 16 H : 0.115672 17 H : 0.128702 18 H : 0.115737 19 H : 0.114779 20 H : 0.145805 21 H : 0.105835 22 H : 0.141139 23 H : 0.112624 24 H : 0.116241 25 H : 0.113651 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.262880 s : 3.262880 pz : 0.948674 p : 2.822434 px : 0.944524 py : 0.929236 dz2 : 0.011081 d : 0.083079 dxz : 0.026286 dyz : 0.008824 dx2y2 : 0.019876 dxy : 0.017011 f0 : 0.001002 f : 0.008329 f+1 : 0.000335 f-1 : 0.001457 f+2 : 0.001463 f-2 : 0.001511 f+3 : 0.001678 f-3 : 0.000883 g0 : 0.000043 g : 0.000582 g+1 : 0.000026 g-1 : 0.000067 g+2 : 0.000076 g-2 : 0.000064 g+3 : 0.000055 g-3 : 0.000111 g+4 : 0.000067 g-4 : 0.000073 1 C s : 3.278503 s : 3.278503 pz : 0.942079 p : 2.746170 px : 0.827150 py : 0.976941 dz2 : 0.022193 d : 0.102303 dxz : 0.024158 dyz : 0.012342 dx2y2 : 0.030789 dxy : 0.012820 f0 : 0.001133 f : 0.007052 f+1 : 0.000869 f-1 : 0.000868 f+2 : 0.001019 f-2 : 0.001102 f+3 : 0.001172 f-3 : 0.000889 g0 : 0.000042 g : 0.000458 g+1 : 0.000090 g-1 : 0.000018 g+2 : 0.000067 g-2 : 0.000056 g+3 : 0.000016 g-3 : 0.000041 g+4 : 0.000075 g-4 : 0.000053 2 C s : 3.388399 s : 3.388399 pz : 0.951911 p : 2.627040 px : 0.835670 py : 0.839459 dz2 : 0.017401 d : 0.117616 dxz : 0.027849 dyz : 0.025923 dx2y2 : 0.015024 dxy : 0.031420 f0 : 0.001402 f : 0.009044 f+1 : 0.000903 f-1 : 0.000964 f+2 : 0.001594 f-2 : 0.001278 f+3 : 0.001828 f-3 : 0.001075 g0 : 0.000045 g : 0.000506 g+1 : 0.000068 g-1 : 0.000041 g+2 : 0.000068 g-2 : 0.000058 g+3 : 0.000030 g-3 : 0.000051 g+4 : 0.000072 g-4 : 0.000072 3 C s : 3.311207 s : 3.311207 pz : 1.021346 p : 2.807767 px : 0.841328 py : 0.945093 dz2 : 0.012586 d : 0.092852 dxz : 0.020364 dyz : 0.025520 dx2y2 : 0.020889 dxy : 0.013493 f0 : 0.000709 f : 0.006733 f+1 : 0.000756 f-1 : 0.000657 f+2 : 0.001033 f-2 : 0.000872 f+3 : 0.001378 f-3 : 0.001329 g0 : 0.000037 g : 0.000433 g+1 : 0.000034 g-1 : 0.000054 g+2 : 0.000039 g-2 : 0.000053 g+3 : 0.000035 g-3 : 0.000040 g+4 : 0.000072 g-4 : 0.000070 4 C s : 3.334268 s : 3.334268 pz : 0.982244 p : 2.813949 px : 0.929697 py : 0.902008 dz2 : 0.021139 d : 0.105951 dxz : 0.013451 dyz : 0.029772 dx2y2 : 0.023876 dxy : 0.017712 f0 : 0.000880 f : 0.006999 f+1 : 0.000748 f-1 : 0.001086 f+2 : 0.001082 f-2 : 0.000978 f+3 : 0.000935 f-3 : 0.001292 g0 : 0.000026 g : 0.000448 g+1 : 0.000029 g-1 : 0.000065 g+2 : 0.000027 g-2 : 0.000083 g+3 : 0.000056 g-3 : 0.000066 g+4 : 0.000039 g-4 : 0.000057 5 C s : 3.341050 s : 3.341050 pz : 0.962214 p : 2.811742 px : 0.909912 py : 0.939616 dz2 : 0.019181 d : 0.105147 dxz : 0.020491 dyz : 0.021062 dx2y2 : 0.014625 dxy : 0.029787 f0 : 0.000801 f : 0.006786 f+1 : 0.001087 f-1 : 0.000899 f+2 : 0.001231 f-2 : 0.000745 f+3 : 0.001072 f-3 : 0.000950 g0 : 0.000027 g : 0.000435 g+1 : 0.000026 g-1 : 0.000060 g+2 : 0.000031 g-2 : 0.000075 g+3 : 0.000065 g-3 : 0.000070 g+4 : 0.000049 g-4 : 0.000032 6 C s : 3.284875 s : 3.284875 pz : 0.926800 p : 2.772652 px : 0.892281 py : 0.953571 dz2 : 0.015261 d : 0.095942 dxz : 0.031733 dyz : 0.010406 dx2y2 : 0.026543 dxy : 0.012000 f0 : 0.001096 f : 0.006840 f+1 : 0.000988 f-1 : 0.000786 f+2 : 0.001296 f-2 : 0.000797 f+3 : 0.001091 f-3 : 0.000786 g0 : 0.000032 g : 0.000429 g+1 : 0.000041 g-1 : 0.000035 g+2 : 0.000059 g-2 : 0.000061 g+3 : 0.000064 g-3 : 0.000071 g+4 : 0.000037 g-4 : 0.000031 7 C s : 3.430305 s : 3.430305 pz : 0.957249 p : 2.629734 px : 0.848864 py : 0.823621 dz2 : 0.022081 d : 0.125542 dxz : 0.035817 dyz : 0.020571 dx2y2 : 0.020412 dxy : 0.026660 f0 : 0.001144 f : 0.009120 f+1 : 0.001262 f-1 : 0.000935 f+2 : 0.001805 f-2 : 0.000856 f+3 : 0.001939 f-3 : 0.001179 g0 : 0.000038 g : 0.000517 g+1 : 0.000062 g-1 : 0.000052 g+2 : 0.000080 g-2 : 0.000048 g+3 : 0.000037 g-3 : 0.000058 g+4 : 0.000070 g-4 : 0.000071 8 C s : 3.260836 s : 3.260836 pz : 0.955664 p : 2.799127 px : 0.853643 py : 0.989819 dz2 : 0.025502 d : 0.097411 dxz : 0.023630 dyz : 0.010667 dx2y2 : 0.026760 dxy : 0.010851 f0 : 0.000914 f : 0.007156 f+1 : 0.000953 f-1 : 0.000806 f+2 : 0.001197 f-2 : 0.000987 f+3 : 0.001184 f-3 : 0.001116 g0 : 0.000048 g : 0.000466 g+1 : 0.000080 g-1 : 0.000036 g+2 : 0.000056 g-2 : 0.000034 g+3 : 0.000035 g-3 : 0.000045 g+4 : 0.000079 g-4 : 0.000053 9 C s : 3.274424 s : 3.274424 pz : 0.930450 p : 2.853761 px : 1.004288 py : 0.919023 dz2 : 0.029944 d : 0.086364 dxz : 0.006185 dyz : 0.012080 dx2y2 : 0.022831 dxy : 0.015324 f0 : 0.000913 f : 0.008302 f+1 : 0.000730 f-1 : 0.001442 f+2 : 0.001650 f-2 : 0.001395 f+3 : 0.001193 f-3 : 0.000979 g0 : 0.000043 g : 0.000580 g+1 : 0.000032 g-1 : 0.000071 g+2 : 0.000072 g-2 : 0.000072 g+3 : 0.000080 g-3 : 0.000097 g+4 : 0.000041 g-4 : 0.000072 10 H s : 0.842547 s : 0.842547 pz : 0.015036 p : 0.042633 px : 0.014044 py : 0.013553 dz2 : 0.001040 d : 0.004790 dxz : 0.001213 dyz : 0.000749 dx2y2 : 0.001009 dxy : 0.000778 f0 : 0.000009 f : 0.000080 f+1 : 0.000014 f-1 : 0.000003 f+2 : 0.000014 f-2 : 0.000028 f+3 : -0.000001 f-3 : 0.000011 11 H s : 0.825396 s : 0.825396 pz : 0.012614 p : 0.042010 px : 0.013446 py : 0.015950 dz2 : 0.001933 d : 0.005636 dxz : 0.001395 dyz : 0.000958 dx2y2 : 0.000761 dxy : 0.000589 f0 : 0.000007 f : 0.000085 f+1 : 0.000049 f-1 : 0.000008 f+2 : 0.000010 f-2 : 0.000009 f+3 : 0.000001 f-3 : 0.000001 12 H s : 0.836247 s : 0.836247 pz : 0.014480 p : 0.039448 px : 0.014420 py : 0.010548 dz2 : 0.000489 d : 0.005581 dxz : 0.000187 dyz : 0.001754 dx2y2 : 0.001248 dxy : 0.001903 f0 : 0.000001 f : 0.000085 f+1 : 0.000001 f-1 : 0.000030 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000007 f-3 : 0.000043 13 H s : 0.797678 s : 0.797678 pz : 0.015618 p : 0.046442 px : 0.014013 py : 0.016811 dz2 : 0.001915 d : 0.006252 dxz : 0.001325 dyz : 0.001253 dx2y2 : 0.001178 dxy : 0.000581 f0 : 0.000003 f : 0.000080 f+1 : 0.000023 f-1 : 0.000025 f+2 : 0.000001 f-2 : 0.000024 f+3 : 0.000003 f-3 : 0.000002 14 H s : 0.838447 s : 0.838447 pz : 0.009965 p : 0.040333 px : 0.014188 py : 0.016180 dz2 : 0.001378 d : 0.005465 dxz : 0.001193 dyz : 0.001642 dx2y2 : 0.000591 dxy : 0.000661 f0 : 0.000007 f : 0.000085 f+1 : 0.000016 f-1 : 0.000041 f+2 : 0.000003 f-2 : 0.000015 f+3 : 0.000002 f-3 : 0.000001 15 H s : 0.838109 s : 0.838109 pz : 0.010295 p : 0.042621 px : 0.015145 py : 0.017181 dz2 : 0.001408 d : 0.005506 dxz : 0.000846 dyz : 0.001100 dx2y2 : 0.000967 dxy : 0.001184 f0 : 0.000006 f : 0.000085 f+1 : -0.000000 f-1 : 0.000030 f+2 : 0.000037 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000009 16 H s : 0.840652 s : 0.840652 pz : 0.013325 p : 0.038037 px : 0.012460 py : 0.012251 dz2 : 0.000792 d : 0.005554 dxz : 0.001255 dyz : 0.000602 dx2y2 : 0.001378 dxy : 0.001528 f0 : 0.000014 f : 0.000085 f+1 : 0.000003 f-1 : 0.000002 f+2 : 0.000012 f-2 : 0.000017 f+3 : 0.000004 f-3 : 0.000033 17 H s : 0.824607 s : 0.824607 pz : 0.012294 p : 0.041306 px : 0.016687 py : 0.012325 dz2 : 0.001562 d : 0.005303 dxz : 0.001306 dyz : 0.001180 dx2y2 : 0.000430 dxy : 0.000825 f0 : 0.000002 f : 0.000083 f+1 : 0.000012 f-1 : 0.000044 f+2 : 0.000007 f-2 : 0.000016 f+3 : 0.000002 f-3 : -0.000000 18 H s : 0.841294 s : 0.841294 pz : 0.014961 p : 0.037423 px : 0.012587 py : 0.009875 dz2 : 0.000468 d : 0.005461 dxz : 0.000999 dyz : 0.001225 dx2y2 : 0.001666 dxy : 0.001103 f0 : 0.000011 f : 0.000085 f+1 : 0.000005 f-1 : 0.000006 f+2 : 0.000002 f-2 : 0.000022 f+3 : 0.000021 f-3 : 0.000018 19 H s : 0.833803 s : 0.833803 pz : 0.018837 p : 0.045846 px : 0.013807 py : 0.013202 dz2 : 0.001835 d : 0.005487 dxz : 0.001250 dyz : 0.001301 dx2y2 : 0.000406 dxy : 0.000696 f0 : 0.000006 f : 0.000085 f+1 : 0.000010 f-1 : 0.000049 f+2 : 0.000008 f-2 : 0.000011 f+3 : 0.000002 f-3 : -0.000000 20 H s : 0.809069 s : 0.809069 pz : 0.011266 p : 0.039587 px : 0.012988 py : 0.015332 dz2 : 0.001450 d : 0.005454 dxz : 0.001130 dyz : 0.001097 dx2y2 : 0.000786 dxy : 0.000991 f0 : 0.000001 f : 0.000085 f+1 : 0.000037 f-1 : 0.000002 f+2 : 0.000031 f-2 : 0.000008 f+3 : 0.000004 f-3 : 0.000002 21 H s : 0.848224 s : 0.848224 pz : 0.012540 p : 0.040322 px : 0.013547 py : 0.014236 dz2 : 0.000731 d : 0.005535 dxz : 0.000476 dyz : 0.001402 dx2y2 : 0.001404 dxy : 0.001522 f0 : 0.000012 f : 0.000085 f+1 : 0.000001 f-1 : 0.000007 f+2 : 0.000021 f-2 : 0.000007 f+3 : 0.000014 f-3 : 0.000022 22 H s : 0.808212 s : 0.808212 pz : 0.015420 p : 0.044252 px : 0.013954 py : 0.014879 dz2 : 0.001846 d : 0.006316 dxz : 0.001473 dyz : 0.001405 dx2y2 : 0.001031 dxy : 0.000561 f0 : 0.000003 f : 0.000080 f+1 : 0.000047 f-1 : 0.000007 f+2 : 0.000014 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000001 23 H s : 0.839950 s : 0.839950 pz : 0.013073 p : 0.041815 px : 0.013707 py : 0.015035 dz2 : 0.001823 d : 0.005526 dxz : 0.001730 dyz : 0.001354 dx2y2 : 0.000466 dxy : 0.000152 f0 : 0.000034 f : 0.000085 f+1 : 0.000027 f-1 : 0.000018 f+2 : 0.000002 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 24 H s : 0.837012 s : 0.837012 pz : 0.015397 p : 0.041149 px : 0.014218 py : 0.011534 dz2 : 0.000508 d : 0.005514 dxz : 0.000114 dyz : 0.001766 dx2y2 : 0.001226 dxy : 0.001899 f0 : 0.000001 f : 0.000084 f+1 : 0.000000 f-1 : 0.000030 f+2 : 0.000002 f-2 : 0.000000 f+3 : 0.000003 f-3 : 0.000048 25 H s : 0.839085 s : 0.839085 pz : 0.013671 p : 0.042392 px : 0.016179 py : 0.012542 dz2 : 0.000459 d : 0.004793 dxz : 0.001279 dyz : 0.000295 dx2y2 : 0.001569 dxy : 0.001192 f0 : -0.000001 f : 0.000079 f+1 : 0.000026 f-1 : 0.000004 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000004 f-3 : 0.000046 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.090205 1 C : 0.094668 2 C : -0.010572 3 C : 0.137531 4 C : 0.106515 5 C : 0.119392 6 C : 0.133463 7 C : -0.027591 8 C : 0.101725 9 C : 0.087778 10 H : -0.077876 11 H : -0.047292 12 H : -0.044659 13 H : -0.036473 14 H : -0.053261 15 H : -0.051447 16 H : -0.052818 17 H : -0.052348 18 H : -0.056187 19 H : -0.056653 20 H : -0.046755 21 H : -0.051001 22 H : -0.038715 23 H : -0.045655 24 H : -0.044503 25 H : -0.077473 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.554633 s : 2.554633 pz : 0.899105 p : 2.753029 px : 0.925152 py : 0.928773 dz2 : 0.068338 d : 0.546203 dxz : 0.131402 dyz : 0.080169 dx2y2 : 0.126627 dxy : 0.139668 f0 : 0.006053 f : 0.053039 f+1 : 0.003890 f-1 : 0.006875 f+2 : 0.008444 f-2 : 0.008955 f+3 : 0.011204 f-3 : 0.007619 g0 : 0.000302 g : 0.002890 g+1 : 0.000204 g-1 : 0.000344 g+2 : 0.000318 g-2 : 0.000280 g+3 : 0.000252 g-3 : 0.000544 g+4 : 0.000314 g-4 : 0.000332 1 C s : 2.487243 s : 2.487243 pz : 0.911331 p : 2.767105 px : 0.919518 py : 0.936256 dz2 : 0.137077 d : 0.588085 dxz : 0.149913 dyz : 0.057610 dx2y2 : 0.152164 dxy : 0.091322 f0 : 0.008307 f : 0.061018 f+1 : 0.009830 f-1 : 0.008534 f+2 : 0.007549 f-2 : 0.008873 f+3 : 0.008656 f-3 : 0.009270 g0 : 0.000150 g : 0.001881 g+1 : 0.000359 g-1 : 0.000105 g+2 : 0.000285 g-2 : 0.000191 g+3 : 0.000126 g-3 : 0.000196 g+4 : 0.000350 g-4 : 0.000119 2 C s : 2.490930 s : 2.490930 pz : 0.923343 p : 2.734304 px : 0.903135 py : 0.907826 dz2 : 0.126052 d : 0.710076 dxz : 0.149134 dyz : 0.139095 dx2y2 : 0.154506 dxy : 0.141289 f0 : 0.010030 f : 0.073047 f+1 : 0.008959 f-1 : 0.009106 f+2 : 0.010631 f-2 : 0.011399 f+3 : 0.013013 f-3 : 0.009910 g0 : 0.000199 g : 0.002215 g+1 : 0.000267 g-1 : 0.000200 g+2 : 0.000217 g-2 : 0.000290 g+3 : 0.000189 g-3 : 0.000270 g+4 : 0.000278 g-4 : 0.000304 3 C s : 2.491667 s : 2.491667 pz : 0.951940 p : 2.747046 px : 0.883372 py : 0.911735 dz2 : 0.073210 d : 0.562520 dxz : 0.095907 dyz : 0.136494 dx2y2 : 0.135145 dxy : 0.121764 f0 : 0.005671 f : 0.059523 f+1 : 0.007323 f-1 : 0.008081 f+2 : 0.010204 f-2 : 0.007366 f+3 : 0.010574 f-3 : 0.010304 g0 : 0.000105 g : 0.001712 g+1 : 0.000212 g-1 : 0.000104 g+2 : 0.000173 g-2 : 0.000208 g+3 : 0.000174 g-3 : 0.000199 g+4 : 0.000291 g-4 : 0.000245 4 C s : 2.492044 s : 2.492044 pz : 0.925667 p : 2.750618 px : 0.922082 py : 0.902870 dz2 : 0.103766 d : 0.589391 dxz : 0.095157 dyz : 0.148764 dx2y2 : 0.108556 dxy : 0.133148 f0 : 0.007305 f : 0.059673 f+1 : 0.006772 f-1 : 0.009962 f+2 : 0.008446 f-2 : 0.008904 f+3 : 0.007389 f-3 : 0.010895 g0 : 0.000106 g : 0.001758 g+1 : 0.000209 g-1 : 0.000244 g+2 : 0.000130 g-2 : 0.000215 g+3 : 0.000180 g-3 : 0.000251 g+4 : 0.000114 g-4 : 0.000310 5 C s : 2.492406 s : 2.492406 pz : 0.917761 p : 2.750263 px : 0.908194 py : 0.924307 dz2 : 0.110770 d : 0.576518 dxz : 0.102691 dyz : 0.129533 dx2y2 : 0.085690 dxy : 0.147834 f0 : 0.007071 f : 0.059691 f+1 : 0.008716 f-1 : 0.009901 f+2 : 0.009516 f-2 : 0.007394 f+3 : 0.009094 f-3 : 0.007998 g0 : 0.000103 g : 0.001730 g+1 : 0.000170 g-1 : 0.000279 g+2 : 0.000198 g-2 : 0.000160 g+3 : 0.000213 g-3 : 0.000241 g+4 : 0.000252 g-4 : 0.000113 6 C s : 2.487320 s : 2.487320 pz : 0.915833 p : 2.751086 px : 0.910593 py : 0.924661 dz2 : 0.099163 d : 0.566826 dxz : 0.155189 dyz : 0.095210 dx2y2 : 0.128964 dxy : 0.088299 f0 : 0.008997 f : 0.059579 f+1 : 0.009654 f-1 : 0.006837 f+2 : 0.010621 f-2 : 0.006981 f+3 : 0.008572 f-3 : 0.007917 g0 : 0.000198 g : 0.001725 g+1 : 0.000118 g-1 : 0.000222 g+2 : 0.000223 g-2 : 0.000191 g+3 : 0.000209 g-3 : 0.000211 g+4 : 0.000207 g-4 : 0.000146 7 C s : 2.489131 s : 2.489131 pz : 0.925590 p : 2.738075 px : 0.910947 py : 0.901538 dz2 : 0.134594 d : 0.724667 dxz : 0.160468 dyz : 0.123597 dx2y2 : 0.165960 dxy : 0.140048 f0 : 0.008766 f : 0.073465 f+1 : 0.011359 f-1 : 0.008588 f+2 : 0.012646 f-2 : 0.007957 f+3 : 0.014014 f-3 : 0.010134 g0 : 0.000156 g : 0.002252 g+1 : 0.000256 g-1 : 0.000266 g+2 : 0.000312 g-2 : 0.000188 g+3 : 0.000184 g-3 : 0.000279 g+4 : 0.000295 g-4 : 0.000318 8 C s : 2.489372 s : 2.489372 pz : 0.932704 p : 2.764233 px : 0.896870 py : 0.934659 dz2 : 0.142311 d : 0.581735 dxz : 0.134706 dyz : 0.049286 dx2y2 : 0.161549 dxy : 0.093884 f0 : 0.008189 f : 0.061075 f+1 : 0.008781 f-1 : 0.008223 f+2 : 0.008385 f-2 : 0.008712 f+3 : 0.008416 f-3 : 0.010369 g0 : 0.000142 g : 0.001860 g+1 : 0.000346 g-1 : 0.000114 g+2 : 0.000191 g-2 : 0.000182 g+3 : 0.000264 g-3 : 0.000157 g+4 : 0.000347 g-4 : 0.000116 9 C s : 2.554717 s : 2.554717 pz : 0.882698 p : 2.753805 px : 0.942244 py : 0.928864 dz2 : 0.128621 d : 0.547671 dxz : 0.080813 dyz : 0.097965 dx2y2 : 0.114798 dxy : 0.125474 f0 : 0.005147 f : 0.053143 f+1 : 0.007351 f-1 : 0.007295 f+2 : 0.009343 f-2 : 0.008238 f+3 : 0.007759 f-3 : 0.008009 g0 : 0.000276 g : 0.002887 g+1 : 0.000242 g-1 : 0.000405 g+2 : 0.000327 g-2 : 0.000291 g+3 : 0.000471 g-3 : 0.000404 g+4 : 0.000103 g-4 : 0.000368 10 H s : 0.778260 s : 0.778260 pz : 0.085124 p : 0.234847 px : 0.085100 py : 0.064623 dz2 : 0.014831 d : 0.063083 dxz : 0.014574 dyz : 0.010253 dx2y2 : 0.012465 dxy : 0.010960 f0 : 0.000197 f : 0.001686 f+1 : 0.000354 f-1 : 0.000135 f+2 : 0.000343 f-2 : 0.000306 f+3 : 0.000208 f-3 : 0.000142 11 H s : 0.735861 s : 0.735861 pz : 0.098874 p : 0.243759 px : 0.077279 py : 0.067607 dz2 : 0.021494 d : 0.065996 dxz : 0.016473 dyz : 0.014594 dx2y2 : 0.007140 dxy : 0.006295 f0 : 0.000494 f : 0.001676 f+1 : 0.000349 f-1 : 0.000197 f+2 : 0.000293 f-2 : 0.000248 f+3 : 0.000065 f-3 : 0.000031 12 H s : 0.744145 s : 0.744145 pz : 0.060719 p : 0.232978 px : 0.057488 py : 0.114771 dz2 : 0.005466 d : 0.065844 dxz : 0.001061 dyz : 0.021589 dx2y2 : 0.015610 dxy : 0.022118 f0 : 0.000218 f : 0.001692 f+1 : 0.000036 f-1 : 0.000202 f+2 : 0.000318 f-2 : 0.000057 f+3 : 0.000526 f-3 : 0.000335 13 H s : 0.735543 s : 0.735543 pz : 0.095525 p : 0.231050 px : 0.067601 py : 0.067924 dz2 : 0.020910 d : 0.068111 dxz : 0.015581 dyz : 0.014673 dx2y2 : 0.010024 dxy : 0.006922 f0 : 0.000425 f : 0.001769 f+1 : 0.000261 f-1 : 0.000276 f+2 : 0.000367 f-2 : 0.000273 f+3 : 0.000093 f-3 : 0.000074 14 H s : 0.752354 s : 0.752354 pz : 0.102261 p : 0.233541 px : 0.061253 py : 0.070026 dz2 : 0.020138 d : 0.065666 dxz : 0.015390 dyz : 0.018657 dx2y2 : 0.005367 dxy : 0.006114 f0 : 0.000455 f : 0.001700 f+1 : 0.000252 f-1 : 0.000367 f+2 : 0.000272 f-2 : 0.000271 f+3 : 0.000029 f-3 : 0.000053 15 H s : 0.746283 s : 0.746283 pz : 0.091413 p : 0.237138 px : 0.057338 py : 0.088387 dz2 : 0.018576 d : 0.066323 dxz : 0.010227 dyz : 0.015665 dx2y2 : 0.009999 dxy : 0.011856 f0 : 0.000308 f : 0.001704 f+1 : 0.000053 f-1 : 0.000403 f+2 : 0.000297 f-2 : 0.000354 f+3 : 0.000166 f-3 : 0.000122 16 H s : 0.754172 s : 0.754172 pz : 0.067914 p : 0.231666 px : 0.097556 py : 0.066196 dz2 : 0.009326 d : 0.065284 dxz : 0.015547 dyz : 0.006860 dx2y2 : 0.016502 dxy : 0.017050 f0 : 0.000120 f : 0.001697 f+1 : 0.000314 f-1 : 0.000093 f+2 : 0.000218 f-2 : 0.000257 f+3 : 0.000375 f-3 : 0.000319 17 H s : 0.747701 s : 0.747701 pz : 0.099653 p : 0.237271 px : 0.064459 py : 0.073159 dz2 : 0.019328 d : 0.065684 dxz : 0.016212 dyz : 0.016572 dx2y2 : 0.005356 dxy : 0.008216 f0 : 0.000375 f : 0.001693 f+1 : 0.000290 f-1 : 0.000344 f+2 : 0.000250 f-2 : 0.000328 f+3 : 0.000068 f-3 : 0.000039 18 H s : 0.755693 s : 0.755693 pz : 0.064990 p : 0.233413 px : 0.083562 py : 0.084861 dz2 : 0.006553 d : 0.065381 dxz : 0.011111 dyz : 0.013211 dx2y2 : 0.019358 dxy : 0.015148 f0 : 0.000182 f : 0.001700 f+1 : 0.000130 f-1 : 0.000152 f+2 : 0.000142 f-2 : 0.000366 f+3 : 0.000374 f-3 : 0.000354 19 H s : 0.747721 s : 0.747721 pz : 0.098660 p : 0.241299 px : 0.065184 py : 0.077455 dz2 : 0.020940 d : 0.065936 dxz : 0.015242 dyz : 0.016638 dx2y2 : 0.005346 dxy : 0.007770 f0 : 0.000420 f : 0.001696 f+1 : 0.000261 f-1 : 0.000385 f+2 : 0.000244 f-2 : 0.000292 f+3 : 0.000060 f-3 : 0.000035 20 H s : 0.739709 s : 0.739709 pz : 0.088193 p : 0.239084 px : 0.087627 py : 0.063264 dz2 : 0.017435 d : 0.066253 dxz : 0.015987 dyz : 0.013230 dx2y2 : 0.008931 dxy : 0.010670 f0 : 0.000260 f : 0.001709 f+1 : 0.000417 f-1 : 0.000149 f+2 : 0.000290 f-2 : 0.000376 f+3 : 0.000085 f-3 : 0.000132 21 H s : 0.749147 s : 0.749147 pz : 0.067396 p : 0.234186 px : 0.060441 py : 0.106348 dz2 : 0.008441 d : 0.065964 dxz : 0.004606 dyz : 0.018493 dx2y2 : 0.016066 dxy : 0.018358 f0 : 0.000134 f : 0.001703 f+1 : 0.000032 f-1 : 0.000336 f+2 : 0.000279 f-2 : 0.000213 f+3 : 0.000375 f-3 : 0.000336 22 H s : 0.736055 s : 0.736055 pz : 0.099003 p : 0.232854 px : 0.075634 py : 0.058217 dz2 : 0.021140 d : 0.068035 dxz : 0.016966 dyz : 0.015568 dx2y2 : 0.008253 dxy : 0.006108 f0 : 0.000453 f : 0.001770 f+1 : 0.000367 f-1 : 0.000232 f+2 : 0.000321 f-2 : 0.000281 f+3 : 0.000079 f-3 : 0.000036 23 H s : 0.743825 s : 0.743825 pz : 0.109161 p : 0.234884 px : 0.059832 py : 0.065890 dz2 : 0.021327 d : 0.065279 dxz : 0.019349 dyz : 0.018447 dx2y2 : 0.004129 dxy : 0.002028 f0 : 0.000552 f : 0.001668 f+1 : 0.000423 f-1 : 0.000350 f+2 : 0.000213 f-2 : 0.000107 f+3 : 0.000015 f-3 : 0.000008 24 H s : 0.743514 s : 0.743514 pz : 0.061996 p : 0.233622 px : 0.055779 py : 0.115847 dz2 : 0.005705 d : 0.065679 dxz : 0.000225 dyz : 0.022442 dx2y2 : 0.015833 dxy : 0.021474 f0 : 0.000206 f : 0.001688 f+1 : 0.000039 f-1 : 0.000220 f+2 : 0.000359 f-2 : 0.000003 f+3 : 0.000521 f-3 : 0.000340 25 H s : 0.778186 s : 0.778186 pz : 0.058856 p : 0.234517 px : 0.108665 py : 0.066996 dz2 : 0.005557 d : 0.063083 dxz : 0.017191 dyz : 0.003383 dx2y2 : 0.018834 dxy : 0.018118 f0 : 0.000214 f : 0.001687 f+1 : 0.000174 f-1 : 0.000065 f+2 : 0.000170 f-2 : 0.000194 f+3 : 0.000522 f-3 : 0.000348 ***************************** * 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 6.1773 6.0000 -0.1773 3.8213 3.8213 -0.0000 1 C 6.1345 6.0000 -0.1345 3.7280 3.7280 -0.0000 2 C 6.1426 6.0000 -0.1426 3.3741 3.3741 -0.0000 3 C 6.2190 6.0000 -0.2190 3.5863 3.5863 -0.0000 4 C 6.2616 6.0000 -0.2616 3.7102 3.7102 0.0000 5 C 6.2652 6.0000 -0.2652 3.7492 3.7492 -0.0000 6 C 6.1607 6.0000 -0.1607 3.5684 3.5684 0.0000 7 C 6.1952 6.0000 -0.1952 3.4477 3.4477 0.0000 8 C 6.1650 6.0000 -0.1650 3.7421 3.7421 0.0000 9 C 6.2234 6.0000 -0.2234 3.8809 3.8809 -0.0000 10 H 0.8900 1.0000 0.1100 1.0155 1.0155 0.0000 11 H 0.8731 1.0000 0.1269 0.9919 0.9919 -0.0000 12 H 0.8814 1.0000 0.1186 1.0015 1.0015 0.0000 13 H 0.8505 1.0000 0.1495 1.0277 1.0277 -0.0000 14 H 0.8843 1.0000 0.1157 1.0085 1.0085 -0.0000 15 H 0.8863 1.0000 0.1137 1.0130 1.0130 -0.0000 16 H 0.8843 1.0000 0.1157 1.0043 1.0043 0.0000 17 H 0.8713 1.0000 0.1287 1.0049 1.0049 0.0000 18 H 0.8843 1.0000 0.1157 0.9987 0.9987 -0.0000 19 H 0.8852 1.0000 0.1148 1.0113 1.0113 0.0000 20 H 0.8542 1.0000 0.1458 0.9944 0.9944 -0.0000 21 H 0.8942 1.0000 0.1058 1.0209 1.0209 0.0000 22 H 0.8589 1.0000 0.1411 1.0202 1.0202 0.0000 23 H 0.8874 1.0000 0.1126 1.0088 1.0088 0.0000 24 H 0.8838 1.0000 0.1162 1.0025 1.0025 -0.0000 25 H 0.8863 1.0000 0.1137 1.0153 1.0153 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9797 B( 0-C , 9-C ) : 1.7911 B( 0-C , 10-H ) : 1.0125 B( 1-C , 2-C ) : 0.8073 B( 1-C , 11-H ) : 0.9375 B( 1-C , 12-H ) : 0.9769 B( 2-C , 3-C ) : 0.7740 B( 2-C , 7-C ) : 0.7100 B( 2-C , 13-H ) : 0.9969 B( 3-C , 4-C ) : 0.8426 B( 3-C , 14-H ) : 1.0111 B( 3-C , 15-H ) : 0.9991 B( 4-C , 5-C ) : 0.8538 B( 4-C , 16-H ) : 0.9954 B( 4-C , 17-H ) : 0.9968 B( 5-C , 6-C ) : 0.8356 B( 5-C , 18-H ) : 0.9942 B( 5-C , 19-H ) : 1.0012 B( 6-C , 7-C ) : 0.8129 B( 6-C , 20-H ) : 0.9724 B( 6-C , 21-H ) : 1.0037 B( 7-C , 8-C ) : 0.8094 B( 7-C , 22-H ) : 1.0033 B( 8-C , 9-C ) : 1.0008 B( 8-C , 23-H ) : 0.9734 B( 8-C , 24-H ) : 0.9742 B( 9-C , 25-H ) : 1.0112 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 11 sec Total time .... 131.602 sec Sum of individual times .... 125.270 sec ( 95.2%) SCF preparation .... 0.937 sec ( 0.7%) Fock matrix formation .... 115.619 sec ( 87.9%) Startup .... 0.228 sec ( 0.2% of F) Split-RI-J .... 70.035 sec ( 60.6% of F) XC integration .... 50.538 sec ( 43.7% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 3.107 sec ( 6.1% of XC) Density eval. .... 18.208 sec ( 36.0% of XC) XC-Functional eval. .... 0.188 sec ( 0.4% of XC) XC-Potential eval. .... 23.699 sec ( 46.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.867 sec ( 0.7%) Total Energy calculation .... 0.396 sec ( 0.3%) Population analysis .... 0.306 sec ( 0.2%) Orbital Transformation .... 0.828 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 3.483 sec ( 2.6%) SOSCF solution .... 2.834 sec ( 2.2%) Finished LeanSCF after 131.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 174.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 26 Number of basis functions ... 1248 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 ( 26 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.2603, 0.0197, 0.0448) 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 ( 0.5 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 45.3 sec) DFT XC-terms ... done ( 69.0 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 38 NV=1210 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.5 sec) Recalculating density on grid ... done ( 2.1 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 15.2 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (133.7 sec) Property integrals calculated in 134.0 sec Maximum memory used throughout the entire PROPINT-calculation: 363.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -390.915138289778 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 26 Number of basis functions ... 1248 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 ... -0.260310 0.019727 0.044781 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 78 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 ... 1248 Dimension of the CPSCF-problem ... 45980 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 = 1.3414e-01 ( 3.5 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.6803e-03 ( 3.4 sec 0/ 3 done) ITERATION 2: ||err||_max = 1.8508e-05 ( 3.5 sec 3/ 3 done) CP-SCF equations solved in 10.5 sec Response densities calculated in 0.3 sec Maximum memory used throughout the entire SCFRESP-calculation: 212.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 26 Number of basis functions ... 1248 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 ... -0.260310 0.019727 0.044781 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 ( 26 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 : -390.9151382897780422 Eh Basis : AO X Y Z Electronic contribution: -3.527133749 0.273684148 0.500863888 Nuclear contribution : 3.667901781 -0.277962939 -0.416441357 ----------------------------------------- Total Dipole Moment : 0.140768031 -0.004278791 0.084422531 ----------------------------------------- Magnitude (a.u.) : 0.164198387 Magnitude (Debye) : 0.417359133 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.077044 0.037410 0.032305 Rotational constants in MHz : 2309.729500 1121.538493 968.478205 Dipole components along the rotational axes: x,y,z [a.u.] : -0.136533 0.025638 -0.087536 x,y,z [Debye]: -0.347040 0.065167 -0.222498 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 5.6 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.731 9.862 6.296 10.164 252.161 -14.760 7.479 -17.400 240.343 Paramagnetic contribution to the shielding tensor (ppm): -289.249 -18.822 -80.466 -23.022 -163.626 58.729 -78.653 68.315 -172.713 Total shielding tensor (ppm): -26.517 -8.960 -74.171 -12.858 88.535 43.970 -71.175 50.914 67.630 Diagonalized sT*s matrix: sDSO 267.825 261.323 226.088 iso= 251.745 sPSO -221.629 -323.781 -80.178 iso= -208.529 --------------- --------------- --------------- Total 46.196 -62.458 145.910 iso= 43.216 Orientation: X 0.5474330 -0.7639990 -0.3415005 Y 0.7263199 0.2310744 0.6473516 Z -0.4156639 -0.6024202 0.6814054 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 247.461 2.445 7.232 -0.191 240.083 -0.770 4.563 0.940 243.297 Paramagnetic contribution to the shielding tensor (ppm): -86.694 4.508 -0.001 1.862 -113.518 5.991 4.290 3.405 -106.285 Total shielding tensor (ppm): 160.767 6.954 7.231 1.671 126.565 5.221 8.853 4.345 137.012 Diagonalized sT*s matrix: sDSO 240.499 239.744 250.598 iso= 243.614 sPSO -115.831 -104.122 -86.545 iso= -102.166 --------------- --------------- --------------- Total 124.669 135.622 164.053 iso= 141.448 Orientation: X 0.0461375 0.3372655 0.9402783 Y -0.9398682 -0.3042191 0.1552368 Z 0.3384066 -0.8908999 0.3029492 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 250.664 4.870 2.566 2.079 246.928 -0.589 2.980 -2.268 234.108 Paramagnetic contribution to the shielding tensor (ppm): -105.569 -3.313 -3.987 -8.557 -103.764 1.188 -12.422 1.800 -89.580 Total shielding tensor (ppm): 145.095 1.557 -1.421 -6.479 143.164 0.599 -9.442 -0.468 144.528 Diagonalized sT*s matrix: sDSO 246.673 245.361 239.667 iso= 243.900 sPSO -107.948 -102.003 -88.962 iso= -99.638 --------------- --------------- --------------- Total 138.725 143.359 150.704 iso= 144.263 Orientation: X -0.6673642 -0.0826856 -0.7401271 Y -0.3710183 0.8986205 0.2341509 Z -0.6457324 -0.4308647 0.6303850 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 247.800 1.896 -3.784 6.804 245.600 6.348 2.533 7.542 229.654 Paramagnetic contribution to the shielding tensor (ppm): -88.288 2.162 1.986 -6.064 -103.699 -13.848 0.104 -8.623 -92.458 Total shielding tensor (ppm): 159.512 4.059 -1.798 0.740 141.902 -7.500 2.638 -1.081 137.196 Diagonalized sT*s matrix: sDSO 240.186 233.914 248.954 iso= 241.018 sPSO -105.631 -89.692 -89.121 iso= -94.815 --------------- --------------- --------------- Total 134.555 144.222 159.833 iso= 146.203 Orientation: X -0.0620739 -0.1273067 -0.9899191 Y 0.5290437 0.8368333 -0.1407936 Z 0.8463212 -0.5324501 0.0154053 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 249.500 -0.117 -0.683 -2.129 239.291 7.453 5.882 7.800 230.001 Paramagnetic contribution to the shielding tensor (ppm): -93.466 -2.046 1.989 2.399 -83.816 -1.171 -9.542 -6.157 -75.297 Total shielding tensor (ppm): 156.033 -2.162 1.306 0.270 155.476 6.283 -3.660 1.644 154.704 Diagonalized sT*s matrix: sDSO 226.867 249.044 242.881 iso= 239.597 sPSO -75.771 -93.610 -83.198 iso= -84.193 --------------- --------------- --------------- Total 151.096 155.434 159.683 iso= 155.404 Orientation: X 0.0429472 0.9245356 -0.3786679 Y -0.6703724 0.3076955 0.6752217 Z 0.7407809 0.2248496 0.6329978 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 244.031 3.491 -6.208 2.028 236.410 6.856 -11.383 7.736 236.548 Paramagnetic contribution to the shielding tensor (ppm): -87.328 2.805 5.686 3.768 -82.582 0.214 9.666 -5.165 -83.975 Total shielding tensor (ppm): 156.703 6.295 -0.522 5.796 153.828 7.070 -1.718 2.570 152.573 Diagonalized sT*s matrix: sDSO 226.078 248.883 242.028 iso= 238.997 sPSO -80.168 -93.730 -79.988 iso= -84.629 --------------- --------------- --------------- Total 145.910 155.153 162.041 iso= 154.368 Orientation: X -0.4451471 -0.5596735 -0.6990062 Y 0.6921719 0.2801823 -0.6651285 Z -0.5681040 0.7799125 -0.2626679 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 242.689 1.238 -8.945 -0.434 244.615 11.478 -7.254 8.999 242.872 Paramagnetic contribution to the shielding tensor (ppm): -86.409 9.137 -4.403 4.989 -92.875 -5.586 -10.686 -3.398 -95.666 Total shielding tensor (ppm): 156.279 10.375 -13.347 4.556 151.740 5.892 -17.940 5.601 147.205 Diagonalized sT*s matrix: sDSO 230.380 251.656 248.139 iso= 243.392 sPSO -99.006 -96.279 -79.665 iso= -91.650 --------------- --------------- --------------- Total 131.374 155.377 168.474 iso= 151.742 Orientation: X 0.5681413 0.0915876 -0.8178186 Y -0.4048218 0.8963327 -0.1808506 Z 0.7164739 0.4338195 0.5463203 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 247.951 2.925 -2.072 1.917 249.706 3.426 -8.556 6.437 236.902 Paramagnetic contribution to the shielding tensor (ppm): -101.016 -1.702 -4.779 -5.288 -105.058 1.517 13.290 -4.493 -88.795 Total shielding tensor (ppm): 146.936 1.223 -6.852 -3.371 144.648 4.943 4.734 1.944 148.106 Diagonalized sT*s matrix: sDSO 242.996 244.195 247.368 iso= 244.853 sPSO -100.501 -97.787 -96.581 iso= -98.290 --------------- --------------- --------------- Total 142.495 146.407 150.787 iso= 146.563 Orientation: X 0.0754357 0.9321195 -0.3542072 Y 0.8640267 0.1162182 0.4898481 Z -0.4977623 0.3429965 0.7966091 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.235 2.267 3.411 2.112 239.199 -3.540 -2.926 -4.663 242.081 Paramagnetic contribution to the shielding tensor (ppm): -93.911 -2.320 -9.210 -5.720 -103.895 11.403 4.175 11.885 -104.101 Total shielding tensor (ppm): 154.324 -0.053 -5.799 -3.608 135.305 7.863 1.249 7.222 137.980 Diagonalized sT*s matrix: sDSO 244.374 238.460 246.681 iso= 243.172 sPSO -115.388 -94.946 -91.573 iso= -100.635 --------------- --------------- --------------- Total 128.986 143.514 155.108 iso= 142.536 Orientation: X 0.0149234 0.2650934 -0.9641073 Y -0.7675300 0.6210125 0.1588746 Z 0.6408393 0.7376103 0.2127347 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 260.633 5.494 8.060 6.869 250.112 -19.739 10.345 -18.277 244.103 Paramagnetic contribution to the shielding tensor (ppm): -305.334 -43.031 -61.961 -34.520 -158.289 58.311 -68.262 57.990 -152.643 Total shielding tensor (ppm): -44.701 -37.536 -53.901 -27.651 91.823 38.572 -57.917 39.713 91.460 Diagonalized sT*s matrix: sDSO 266.676 263.589 224.584 iso= 251.616 sPSO -224.204 -318.448 -73.615 iso= -205.422 --------------- --------------- --------------- Total 42.472 -54.859 150.969 iso= 46.194 Orientation: X -0.1900009 0.9382241 -0.2891975 Y 0.6827370 0.3379438 0.6478149 Z -0.7055281 0.0743604 0.7047700 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.778 -4.075 10.136 -1.544 25.002 -7.229 10.470 -9.602 25.462 Paramagnetic contribution to the shielding tensor (ppm): -8.603 4.880 -9.948 1.992 0.596 5.527 -10.065 8.382 -1.349 Total shielding tensor (ppm): 26.176 0.805 0.187 0.448 25.598 -1.702 0.405 -1.220 24.113 Diagonalized sT*s matrix: sDSO 15.615 43.543 26.085 iso= 28.414 sPSO 7.491 -17.539 0.692 iso= -3.119 --------------- --------------- --------------- Total 23.106 26.004 26.777 iso= 25.296 Orientation: X -0.1885138 -0.7833922 -0.5922493 Y 0.5347486 0.4239385 -0.7309720 Z 0.8237150 -0.4545028 0.3389996 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.309 -3.041 -5.261 -0.547 27.270 2.706 -3.527 5.512 36.306 Paramagnetic contribution to the shielding tensor (ppm): -1.211 1.818 4.487 -0.310 -0.898 -3.684 2.489 -6.958 -4.598 Total shielding tensor (ppm): 29.098 -1.223 -0.774 -0.857 26.372 -0.978 -1.038 -1.447 31.708 Diagonalized sT*s matrix: sDSO 28.092 29.510 36.283 iso= 31.295 sPSO -2.417 -0.135 -4.154 iso= -2.236 --------------- --------------- --------------- Total 25.675 29.374 32.129 iso= 29.059 Orientation: X 0.3411728 0.9103350 -0.2342888 Y 0.9092364 -0.3828355 -0.1634812 Z 0.2385168 0.1572486 0.9583228 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.633 -2.727 -0.596 -2.687 40.765 -0.036 -1.192 -0.599 26.224 Paramagnetic contribution to the shielding tensor (ppm): 2.350 0.987 2.516 0.694 -7.207 -2.182 2.469 -1.057 -0.321 Total shielding tensor (ppm): 27.984 -1.740 1.920 -1.993 33.558 -2.218 1.277 -1.657 25.902 Diagonalized sT*s matrix: sDSO 27.191 25.607 39.824 iso= 30.874 sPSO -2.250 2.155 -5.082 iso= -1.726 --------------- --------------- --------------- Total 24.941 27.762 34.742 iso= 29.148 Orientation: X -0.4109018 -0.8559435 0.3138796 Y 0.1191399 -0.3917492 -0.9123257 Z 0.9038614 -0.3374807 0.2629475 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.657 -1.946 -2.563 -4.053 33.372 7.144 -6.048 6.505 34.227 Paramagnetic contribution to the shielding tensor (ppm): -3.528 0.938 0.356 3.396 -4.667 -2.876 4.193 -2.432 -3.493 Total shielding tensor (ppm): 28.129 -1.008 -2.207 -0.657 28.705 4.268 -1.855 4.073 30.734 Diagonalized sT*s matrix: sDSO 26.967 29.595 42.694 iso= 33.085 sPSO -1.693 -1.995 -7.999 iso= -3.896 --------------- --------------- --------------- Total 25.274 27.600 34.695 iso= 29.190 Orientation: X -0.2469707 0.9201263 -0.3039295 Y 0.7252316 0.3835289 0.5717907 Z -0.6426854 0.0792037 0.7620251 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.330 3.516 2.542 7.245 30.838 8.173 4.498 5.977 33.558 Paramagnetic contribution to the shielding tensor (ppm): 1.436 -2.045 -0.359 -5.579 -1.885 -3.180 -2.468 -0.951 -3.797 Total shielding tensor (ppm): 28.766 1.471 2.183 1.666 28.953 4.993 2.030 5.027 29.761 Diagonalized sT*s matrix: sDSO 25.302 24.427 41.998 iso= 30.576 sPSO -0.991 3.332 -6.587 iso= -1.415 --------------- --------------- --------------- Total 24.311 27.759 35.411 iso= 29.160 Orientation: X 0.0751322 0.9274641 0.3662861 Y 0.7196811 -0.3046898 0.6238776 Z -0.6902277 -0.2167358 0.6903704 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.031 3.839 -3.623 4.008 34.676 -6.205 1.316 -0.706 30.142 Paramagnetic contribution to the shielding tensor (ppm): 3.065 -2.039 2.820 -2.772 -1.512 2.662 -1.786 -2.621 -3.503 Total shielding tensor (ppm): 30.096 1.800 -0.803 1.235 33.164 -3.543 -0.470 -3.328 26.639 Diagonalized sT*s matrix: sDSO 28.336 25.557 37.956 iso= 30.616 sPSO -3.173 4.005 -2.783 iso= -0.650 --------------- --------------- --------------- Total 25.164 29.562 35.172 iso= 29.966 Orientation: X -0.0024221 -0.9527918 -0.3036149 Y 0.3967018 0.2777877 -0.8749067 Z 0.9179444 -0.1225637 0.3773013 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 39.294 6.505 -5.542 4.036 22.049 -4.311 -1.251 -1.680 22.981 Paramagnetic contribution to the shielding tensor (ppm): -3.788 -3.980 3.370 -1.690 5.838 4.687 -1.074 1.716 2.889 Total shielding tensor (ppm): 35.506 2.525 -2.171 2.346 27.887 0.376 -2.325 0.036 25.870 Diagonalized sT*s matrix: sDSO 23.219 19.451 41.654 iso= 28.108 sPSO 1.916 8.046 -5.023 iso= 1.646 --------------- --------------- --------------- Total 25.135 27.496 36.631 iso= 29.754 Orientation: X 0.2693675 -0.1787830 -0.9462969 Y -0.3097483 0.9143197 -0.2609127 Z 0.9118646 0.3633953 0.1909103 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.896 -1.609 3.535 -0.921 26.357 -3.385 2.208 -3.427 30.307 Paramagnetic contribution to the shielding tensor (ppm): -0.399 -0.562 0.809 -0.896 1.246 1.854 1.291 1.729 0.343 Total shielding tensor (ppm): 30.496 -2.171 4.343 -1.817 27.604 -1.531 3.499 -1.698 30.650 Diagonalized sT*s matrix: sDSO 28.154 24.661 34.745 iso= 29.187 sPSO -1.731 2.330 0.591 iso= 0.397 --------------- --------------- --------------- Total 26.423 26.991 35.336 iso= 29.583 Orientation: X 0.6901685 -0.2809327 0.6668915 Y 0.6034716 0.7320262 -0.3161639 Z -0.3993613 0.6206564 0.6747564 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.260 -8.006 -4.688 -10.171 29.138 2.344 -7.244 5.275 26.842 Paramagnetic contribution to the shielding tensor (ppm): 0.062 4.642 1.325 7.242 1.235 0.768 3.469 -1.974 0.054 Total shielding tensor (ppm): 31.322 -3.364 -3.363 -2.928 30.372 3.112 -3.775 3.300 26.896 Diagonalized sT*s matrix: sDSO 23.797 20.996 42.447 iso= 29.080 sPSO 0.686 6.672 -6.008 iso= 0.450 --------------- --------------- --------------- Total 24.483 27.668 36.440 iso= 29.530 Orientation: X 0.3171258 0.6678035 -0.6734016 Y -0.3144151 0.7439268 0.5896746 Z 0.8947482 0.0247266 0.4458859 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.925 -2.451 -2.428 -2.471 27.718 -1.546 -0.655 -2.573 33.631 Paramagnetic contribution to the shielding tensor (ppm): 0.211 2.641 1.248 2.568 -1.269 -0.065 0.107 0.528 0.337 Total shielding tensor (ppm): 28.136 0.190 -1.179 0.097 26.448 -1.610 -0.548 -2.045 33.968 Diagonalized sT*s matrix: sDSO 26.956 27.944 34.373 iso= 29.758 sPSO -0.930 0.073 0.136 iso= -0.240 --------------- --------------- --------------- Total 26.026 28.018 34.509 iso= 29.518 Orientation: X 0.0278174 0.9910166 -0.1308139 Y 0.9727084 -0.0569932 -0.2249224 Z 0.2303574 0.1209870 0.9655556 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.830 -0.932 6.623 1.748 28.384 9.902 6.495 4.439 34.893 Paramagnetic contribution to the shielding tensor (ppm): -0.212 2.290 -4.441 -0.472 -0.963 -7.069 -5.766 -1.677 -4.662 Total shielding tensor (ppm): 30.617 1.359 2.182 1.276 27.421 2.833 0.729 2.762 30.231 Diagonalized sT*s matrix: sDSO 24.283 27.802 42.021 iso= 31.369 sPSO 1.384 1.465 -8.686 iso= -1.946 --------------- --------------- --------------- Total 25.667 29.268 33.335 iso= 29.423 Orientation: X -0.0759051 -0.8159265 0.5731512 Y 0.8616020 0.2356475 0.4495690 Z -0.5018769 0.5279528 0.6851171 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.989 -2.131 2.435 -3.678 39.841 0.274 1.264 1.176 28.618 Paramagnetic contribution to the shielding tensor (ppm): 0.795 0.940 -4.798 1.699 -4.284 -1.772 -2.716 -1.900 -2.939 Total shielding tensor (ppm): 27.784 -1.191 -2.363 -1.978 35.557 -1.499 -1.452 -0.724 25.679 Diagonalized sT*s matrix: sDSO 29.787 25.343 40.319 iso= 31.816 sPSO -5.512 3.481 -4.398 iso= -2.143 --------------- --------------- --------------- Total 24.275 28.824 35.920 iso= 29.673 Orientation: X 0.5310128 0.8279721 -0.1802433 Y 0.1651992 0.1074738 0.9803870 Z 0.8311045 -0.5503741 -0.0797103 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.632 -0.735 4.502 -1.201 31.471 -0.681 4.713 0.369 35.914 Paramagnetic contribution to the shielding tensor (ppm): -4.856 0.704 -3.293 1.009 -5.481 -1.828 -2.338 -3.086 -3.237 Total shielding tensor (ppm): 28.776 -0.032 1.209 -0.191 25.991 -2.510 2.374 -2.717 32.678 Diagonalized sT*s matrix: sDSO 31.762 31.060 38.195 iso= 33.672 sPSO -6.739 -2.778 -4.056 iso= -4.524 --------------- --------------- --------------- Total 25.023 28.282 34.138 iso= 29.148 Orientation: X -0.1362160 0.9385402 0.3171553 Y 0.9261410 0.2342995 -0.2955784 Z 0.3517215 -0.2534680 0.9011359 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.839 0.133 -3.143 -0.748 24.823 0.496 -7.475 2.465 38.031 Paramagnetic contribution to the shielding tensor (ppm): 1.493 0.113 -0.322 1.272 -0.101 -0.938 4.477 -3.475 -4.839 Total shielding tensor (ppm): 28.332 0.246 -3.466 0.524 24.723 -0.442 -2.998 -1.010 33.193 Diagonalized sT*s matrix: sDSO 25.170 24.825 39.699 iso= 29.898 sPSO -0.514 1.895 -4.827 iso= -1.149 --------------- --------------- --------------- Total 24.656 26.719 34.872 iso= 28.749 Orientation: X 0.0412337 0.8960343 -0.4420659 Y -0.9964733 0.0045181 -0.0837884 Z -0.0730800 0.4439618 0.8930606 -------------- Nucleus 24H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.449 3.949 1.031 2.432 39.138 1.139 -1.039 -2.525 26.118 Paramagnetic contribution to the shielding tensor (ppm): 3.527 -1.743 -1.879 -0.039 -5.854 -3.359 -0.180 1.187 -0.404 Total shielding tensor (ppm): 28.976 2.206 -0.848 2.392 33.284 -2.220 -1.219 -1.339 25.714 Diagonalized sT*s matrix: sDSO 26.442 25.415 38.847 iso= 30.235 sPSO -1.210 2.584 -4.105 iso= -0.910 --------------- --------------- --------------- Total 25.232 27.999 34.743 iso= 29.325 Orientation: X 0.1624375 0.9034323 0.3967671 Y 0.1746770 -0.4220853 0.8895684 Z 0.9711344 -0.0751932 -0.2263713 -------------- Nucleus 25H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 41.815 8.769 1.170 8.094 24.349 -4.806 4.614 -4.317 18.370 Paramagnetic contribution to the shielding tensor (ppm): -15.863 -8.657 -0.745 -7.236 1.362 3.200 -4.557 2.713 6.375 Total shielding tensor (ppm): 25.952 0.112 0.425 0.858 25.711 -1.606 0.057 -1.604 24.745 Diagonalized sT*s matrix: sDSO 14.337 39.850 30.347 iso= 28.178 sPSO 9.121 -13.868 -3.379 iso= -2.709 --------------- --------------- --------------- Total 23.458 25.982 26.968 iso= 25.469 Orientation: X -0.1894310 -0.9472804 -0.2584101 Y 0.5976835 0.0975596 -0.7957742 Z 0.7790316 -0.3051918 0.5476930 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 43.216 154.041 1 C 141.448 33.908 2 C 144.263 9.663 3 C 146.203 20.444 4 C 155.404 6.417 5 C 154.368 11.509 6 C 151.742 25.099 7 C 146.563 6.336 8 C 142.536 18.858 9 C 46.194 157.163 10 H 25.296 2.223 11 H 29.059 4.605 12 H 29.148 8.391 13 H 29.190 8.258 14 H 29.160 9.376 15 H 29.966 7.809 16 H 29.754 10.315 17 H 29.583 8.629 18 H 29.530 10.364 19 H 29.518 7.487 20 H 29.423 5.868 21 H 29.673 9.371 22 H 29.148 7.485 23 H 28.749 9.185 24 H 29.325 8.127 25 H 25.469 2.248 NMR shielding tensor and spin rotation calculation done in 5.7 sec Maximum memory used throughout the entire PROP-calculation: 163.5 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 ... 295.242 sec (= 4.921 min) Startup calculation ... 6.399 sec (= 0.107 min) 2.2 % SCF iterations ... 134.917 sec (= 2.249 min) 45.7 % Property integrals ... 134.939 sec (= 2.249 min) 45.7 % SCF Response ... 12.116 sec (= 0.202 min) 4.1 % Property calculations ... 6.871 sec (= 0.115 min) 2.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 56 seconds 135 msec