***************** * 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 11:36:14 2026 * Host name: algochem-pc1 * Process ID: 23292 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,4} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.999173 -0.917502 0.853330 C 2.797630 -0.685809 0.267552 C 1.595488 -0.309679 0.975636 C 0.385357 -0.077152 0.376722 C -0.805779 0.297311 1.092264 C -2.046554 0.545728 0.557559 C -2.415398 0.482757 -0.840474 C -3.662107 0.742336 -1.307991 H 4.883391 -1.201784 0.263904 H 4.128186 -0.827734 1.944584 H 2.708997 -0.786151 -0.829814 H 1.671297 -0.205824 2.073947 H 0.325283 -0.184747 -0.720572 H -0.697611 0.391827 2.186932 H -2.855672 0.823832 1.255097 H -1.630573 0.206541 -1.565785 H -3.900316 0.683428 -2.380417 H -4.480796 1.022622 -0.624517 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 7.557342 -1.733828 1.612560 1 C 6.0000 0 12.011 5.286755 -1.295991 0.505600 2 C 6.0000 0 12.011 3.015035 -0.585208 1.843685 3 C 6.0000 0 12.011 0.728219 -0.145796 0.711901 4 C 6.0000 0 12.011 -1.522702 0.561836 2.064080 5 C 6.0000 0 12.011 -3.867427 1.031276 1.053634 6 C 6.0000 0 12.011 -4.564441 0.912279 -1.588266 7 C 6.0000 0 12.011 -6.920379 1.402812 -2.471745 8 H 1.0000 0 1.008 9.228272 -2.271043 0.498706 9 H 1.0000 0 1.008 7.801141 -1.564191 3.674731 10 H 1.0000 0 1.008 5.119262 -1.485610 -1.568121 11 H 1.0000 0 1.008 3.158294 -0.388951 3.919192 12 H 1.0000 0 1.008 0.614696 -0.349121 -1.361684 13 H 1.0000 0 1.008 -1.318294 0.740446 4.132703 14 H 1.0000 0 1.008 -5.396438 1.556817 2.371790 15 H 1.0000 0 1.008 -3.081336 0.390306 -2.958905 16 H 1.0000 0 1.008 -7.370529 1.291492 -4.498336 17 H 1.0000 0 1.008 -8.467477 1.932476 -1.180166 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.356658797333 0.00000000 0.00000000 C 2 1 0 1.444992081681 124.72839016 0.00000000 C 3 2 1 1.370103580860 124.38642381 179.99139360 C 4 3 2 1.439106619618 123.90823427 180.01036268 C 5 4 3 1.373733250504 126.94897564 179.94222742 C 6 5 4 1.447241345549 126.75004851 0.00000000 C 7 6 5 1.356553254838 123.97389601 180.11171589 H 1 2 3 1.100036697808 121.64671618 180.00151414 H 1 2 3 1.102514372019 121.13808848 0.00000000 H 2 1 3 1.105502810313 118.95406019 179.99289570 H 3 2 1 1.105811881934 117.00803413 0.00000000 H 4 3 2 1.104191872791 117.76947785 0.00000000 H 5 4 3 1.104052363207 115.73250257 359.95309959 H 6 5 4 1.103889955650 117.49247153 180.01893082 H 7 6 5 1.103776066964 117.67454321 0.09345965 H 8 7 6 1.100141448006 121.64808966 179.96629263 H 8 7 6 1.102700607233 121.15457967 0.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.563713584135 0.00000000 0.00000000 C 2 1 0 2.730639300061 124.72839016 0.00000000 C 3 2 1 2.589120542931 124.38642381 179.99139360 C 4 3 2 2.719517388592 123.90823427 180.01036268 C 5 4 3 2.595979624513 126.94897564 179.94222742 C 6 5 4 2.734889792775 126.75004851 0.00000000 C 7 6 5 2.563514137723 123.97389601 180.11171589 H 1 2 3 2.078768096120 121.64671618 180.00151414 H 1 2 3 2.083450221829 121.13808848 0.00000000 H 2 1 3 2.089097551771 118.95406019 179.99289570 H 3 2 1 2.089681612492 117.00803413 0.00000000 H 4 3 2 2.086620238876 117.76947785 0.00000000 H 5 4 3 2.086356603971 115.73250257 359.95309959 H 6 5 4 2.086049698164 117.49247153 180.01893082 H 7 6 5 2.085834479738 117.67454321 0.09345965 H 8 7 6 2.078966045307 121.64808966 179.96629263 H 8 7 6 2.083802155380 121.15457967 0.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 18 Number of basis functions ... 906 Number of shells ... 270 Maximum angular momentum ... 4 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 3978 # of shells in Aux-J ... 930 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3978 # of shells in Aux-JK ... 930 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 3978 # of shells in Aux-C ... 930 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 270 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 36585 Shell pairs after pre-screening ... 26966 Total number of primitive shell pairs ... 91447 Primitive shell pairs kept ... 49792 la=0 lb=0: 2752 shell pairs la=1 lb=0: 6562 shell pairs la=1 lb=1: 3810 shell pairs la=2 lb=0: 3258 shell pairs la=2 lb=1: 3752 shell pairs la=2 lb=2: 946 shell pairs la=3 lb=0: 1570 shell pairs la=3 lb=1: 1742 shell pairs la=3 lb=2: 857 shell pairs la=3 lb=3: 209 shell pairs la=4 lb=0: 494 shell pairs la=4 lb=1: 570 shell pairs la=4 lb=2: 286 shell pairs la=4 lb=3: 132 shell pairs la=4 lb=4: 26 shell pairs Checking whether 4 symmetric matrices of dimension 906 fit in memory :Max Core in MB = 4096.00 MB in use = 41.83 MB left = 4054.17 MB needed = 12.54 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.558387573460 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.025e-05 Time for diagonalization ... 0.096 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.044 sec Total time needed ... 0.144 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 ... 84828 Total number of batches ... 1336 Average number of points per batch ... 63 Average number of grid points per atom ... 4713 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.1 seconds Maximum memory used throughout the entire STARTUP-calculation: 74.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... TPSS Correlation Functional Correlation .... TPSS LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 5.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 3978 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 58 Basis Dimension Dim .... 906 Nuclear Repulsion ENuc .... 299.5583875735 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 ( 0.1 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 57.998641836 EX = -43.727810412 EC = -1.855751838 EX+EC = -45.583562251 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.5 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.1 sec Maximum memory used throughout the entire GUESS-calculation: 70.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -310.7987914907133700 0.00e+00 8.88e-04 1.94e-02 1.52e-01 0.700 2.3 Warning: op=0 Small HOMO/LUMO gap ( 0.089) - skipping pre-diagonalization Will do a full diagonalization 2 -310.8902296624597739 -9.14e-02 6.77e-04 1.10e-02 7.80e-02 0.700 2.4 ***Turning on AO-DIIS*** 3 -310.9275356140535678 -3.73e-02 3.90e-04 1.00e-02 2.73e-02 0.700 2.1 4 -310.9484387606913742 -2.09e-02 8.59e-04 2.83e-02 1.42e-02 0.000 2.1 5 -310.9940239782989693 -4.56e-02 9.89e-05 1.75e-03 5.35e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -310.9943636793615269 -3.40e-04 4.31e-05 9.35e-04 1.87e-03 2.5 *** Restarting incremental Fock matrix formation *** 7 -310.9943933096254796 -2.96e-05 4.14e-05 7.13e-04 3.07e-04 2.4 8 -310.9943857486994148 7.56e-06 1.52e-05 4.98e-04 8.87e-04 2.0 9 -310.9943981334796490 -1.24e-05 1.15e-05 2.39e-04 1.66e-04 2.0 10 -310.9943972227824815 9.11e-07 4.20e-06 1.19e-04 2.17e-04 1.8 11 -310.9943986494336059 -1.43e-06 3.79e-06 7.71e-05 3.92e-05 1.8 12 -310.9943986222722287 2.72e-08 1.68e-06 5.12e-05 7.69e-05 1.8 13 -310.9943987154562137 -9.32e-08 1.81e-06 4.54e-05 2.91e-05 1.7 14 -310.9943986356672667 7.98e-08 1.07e-06 3.14e-05 3.93e-05 1.7 15 -310.9943987603451205 -1.25e-07 6.18e-07 1.25e-05 3.24e-06 1.7 16 -310.9943987835927146 -2.32e-08 7.06e-07 1.86e-05 4.37e-06 1.6 17 -310.9943986874222901 9.62e-08 1.35e-06 3.86e-05 1.19e-06 1.5 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -310.99439870022218 Eh -8462.58782 eV Components: Nuclear Repulsion : 299.55838757346032 Eh 8151.39813 eV Electronic Energy : -610.55278627368261 Eh -16613.98595 eV One Electron Energy: -1010.00030503858034 Eh -27483.50553 eV Two Electron Energy: 399.44751876489778 Eh 10869.51958 eV Virial components: Potential Energy : -620.19547472199315 Eh -16876.37685 eV Kinetic Energy : 309.20107602177092 Eh 8413.78903 eV Virial Ratio : 2.00579985911280 DFT components: N(Alpha) : 29.000032608635 electrons N(Beta) : 29.000032608635 electrons N(Total) : 58.000065217269 electrons E(X) : -45.217299879813 Eh E(C) : -1.865731643016 Eh E(XC) : -47.083031522829 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.6170e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8626e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.3463e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8739e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1948e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.8698e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.003095 -272.1981 1 2.0000 -10.002885 -272.1923 2 2.0000 -10.002626 -272.1853 3 2.0000 -10.002553 -272.1833 4 2.0000 -10.002348 -272.1777 5 2.0000 -10.001471 -272.1539 6 2.0000 -9.995675 -271.9961 7 2.0000 -9.995169 -271.9824 8 2.0000 -0.768575 -20.9140 9 2.0000 -0.743227 -20.2242 10 2.0000 -0.704998 -19.1840 11 2.0000 -0.659078 -17.9344 12 2.0000 -0.583215 -15.8701 13 2.0000 -0.543098 -14.7784 14 2.0000 -0.514007 -13.9869 15 2.0000 -0.490740 -13.3537 16 2.0000 -0.446289 -12.1441 17 2.0000 -0.429645 -11.6912 18 2.0000 -0.405383 -11.0310 19 2.0000 -0.384473 -10.4620 20 2.0000 -0.361171 -9.8280 21 2.0000 -0.349771 -9.5178 22 2.0000 -0.339875 -9.2485 23 2.0000 -0.322161 -8.7665 24 2.0000 -0.319467 -8.6931 25 2.0000 -0.304842 -8.2952 26 2.0000 -0.289425 -7.8757 27 2.0000 -0.243320 -6.6211 28 2.0000 -0.186168 -5.0659 29 0.0000 -0.094032 -2.5588 30 0.0000 -0.035559 -0.9676 31 0.0000 -0.001880 -0.0512 32 0.0000 0.006824 0.1857 33 0.0000 0.008832 0.2403 34 0.0000 0.011069 0.3012 35 0.0000 0.023672 0.6442 36 0.0000 0.025211 0.6860 37 0.0000 0.042935 1.1683 38 0.0000 0.049639 1.3507 39 0.0000 0.051016 1.3882 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.256385 1 C : -0.046713 2 C : -0.089701 3 C : -0.074982 4 C : -0.072320 5 C : -0.089229 6 C : -0.058356 7 C : -0.249333 8 H : 0.118506 9 H : 0.102203 10 H : 0.091203 11 H : 0.079704 12 H : 0.061116 13 H : 0.088909 14 H : 0.091667 15 H : 0.086791 16 H : 0.112547 17 H : 0.104374 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.251339 s : 3.251339 pz : 1.008351 p : 2.937924 px : 0.965504 py : 0.964069 dz2 : 0.016970 d : 0.061209 dxz : 0.018400 dyz : 0.003480 dx2y2 : 0.010044 dxy : 0.012316 f0 : 0.000681 f : 0.005462 f+1 : 0.001169 f-1 : 0.000118 f+2 : 0.000945 f-2 : 0.000610 f+3 : 0.000922 f-3 : 0.001016 g0 : 0.000092 g : 0.000451 g+1 : 0.000070 g-1 : 0.000012 g+2 : 0.000042 g-2 : 0.000011 g+3 : 0.000068 g-3 : 0.000076 g+4 : 0.000041 g-4 : 0.000041 1 C s : 3.176880 s : 3.176880 pz : 0.967257 p : 2.776551 px : 0.876427 py : 0.932868 dz2 : 0.019936 d : 0.084424 dxz : 0.016896 dyz : 0.005781 dx2y2 : 0.015499 dxy : 0.026311 f0 : 0.000848 f : 0.008259 f+1 : 0.002265 f-1 : 0.000212 f+2 : 0.001326 f-2 : 0.000913 f+3 : 0.001319 f-3 : 0.001376 g0 : 0.000110 g : 0.000598 g+1 : 0.000087 g-1 : 0.000017 g+2 : 0.000060 g-2 : 0.000018 g+3 : 0.000099 g-3 : 0.000105 g+4 : 0.000053 g-4 : 0.000049 2 C s : 3.216258 s : 3.216258 pz : 0.958416 p : 2.779602 px : 0.888022 py : 0.933163 dz2 : 0.019968 d : 0.085239 dxz : 0.016830 dyz : 0.005583 dx2y2 : 0.016543 dxy : 0.026315 f0 : 0.000831 f : 0.008031 f+1 : 0.002116 f-1 : 0.000206 f+2 : 0.001307 f-2 : 0.000845 f+3 : 0.001350 f-3 : 0.001377 g0 : 0.000106 g : 0.000571 g+1 : 0.000084 g-1 : 0.000016 g+2 : 0.000056 g-2 : 0.000017 g+3 : 0.000095 g-3 : 0.000099 g+4 : 0.000050 g-4 : 0.000046 3 C s : 3.228858 s : 3.228858 pz : 0.947607 p : 2.750862 px : 0.867278 py : 0.935977 dz2 : 0.019147 d : 0.086527 dxz : 0.017350 dyz : 0.005637 dx2y2 : 0.017826 dxy : 0.026567 f0 : 0.000834 f : 0.008159 f+1 : 0.002156 f-1 : 0.000212 f+2 : 0.001340 f-2 : 0.000898 f+3 : 0.001341 f-3 : 0.001379 g0 : 0.000106 g : 0.000576 g+1 : 0.000084 g-1 : 0.000017 g+2 : 0.000057 g-2 : 0.000018 g+3 : 0.000096 g-3 : 0.000101 g+4 : 0.000051 g-4 : 0.000046 4 C s : 3.218372 s : 3.218372 pz : 0.985276 p : 2.759958 px : 0.836253 py : 0.938429 dz2 : 0.023498 d : 0.085241 dxz : 0.016358 dyz : 0.005468 dx2y2 : 0.014404 dxy : 0.025513 f0 : 0.000908 f : 0.008174 f+1 : 0.001980 f-1 : 0.000195 f+2 : 0.001404 f-2 : 0.000896 f+3 : 0.001375 f-3 : 0.001416 g0 : 0.000106 g : 0.000574 g+1 : 0.000087 g-1 : 0.000016 g+2 : 0.000056 g-2 : 0.000019 g+3 : 0.000093 g-3 : 0.000096 g+4 : 0.000053 g-4 : 0.000048 5 C s : 3.225715 s : 3.225715 pz : 0.899119 p : 2.770683 px : 0.923558 py : 0.948006 dz2 : 0.012354 d : 0.084257 dxz : 0.027766 dyz : 0.017187 dx2y2 : 0.010234 dxy : 0.016715 f0 : 0.001343 f : 0.008009 f+1 : 0.001969 f-1 : 0.000913 f+2 : 0.001141 f-2 : 0.000737 f+3 : 0.000896 f-3 : 0.001011 g0 : 0.000116 g : 0.000565 g+1 : 0.000112 g-1 : 0.000050 g+2 : 0.000056 g-2 : 0.000031 g+3 : 0.000053 g-3 : 0.000062 g+4 : 0.000043 g-4 : 0.000041 6 C s : 3.202637 s : 3.202637 pz : 0.928982 p : 2.763646 px : 0.899139 py : 0.935526 dz2 : 0.011130 d : 0.083256 dxz : 0.026177 dyz : 0.017774 dx2y2 : 0.011042 dxy : 0.017133 f0 : 0.001396 f : 0.008222 f+1 : 0.002074 f-1 : 0.000953 f+2 : 0.001178 f-2 : 0.000703 f+3 : 0.000886 f-3 : 0.001032 g0 : 0.000118 g : 0.000595 g+1 : 0.000115 g-1 : 0.000051 g+2 : 0.000062 g-2 : 0.000036 g+3 : 0.000051 g-3 : 0.000059 g+4 : 0.000054 g-4 : 0.000049 7 C s : 3.248154 s : 3.248154 pz : 1.037745 p : 2.934991 px : 0.939555 py : 0.957691 dz2 : 0.016154 d : 0.060279 dxz : 0.020447 dyz : 0.003565 dx2y2 : 0.008320 dxy : 0.011793 f0 : 0.000749 f : 0.005456 f+1 : 0.001019 f-1 : 0.000119 f+2 : 0.001046 f-2 : 0.000568 f+3 : 0.000926 f-3 : 0.001030 g0 : 0.000080 g : 0.000452 g+1 : 0.000079 g-1 : 0.000009 g+2 : 0.000048 g-2 : 0.000016 g+3 : 0.000057 g-3 : 0.000063 g+4 : 0.000052 g-4 : 0.000048 8 H s : 0.832042 s : 0.832042 pz : 0.011429 p : 0.044867 px : 0.015217 py : 0.018220 dz2 : 0.000857 d : 0.004498 dxz : 0.001161 dyz : 0.000391 dx2y2 : 0.001057 dxy : 0.001033 f0 : 0.000015 f : 0.000087 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000032 f-2 : 0.000016 f+3 : 0.000008 f-3 : 0.000014 9 H s : 0.847368 s : 0.847368 pz : 0.017047 p : 0.045751 px : 0.011295 py : 0.017409 dz2 : 0.001671 d : 0.004591 dxz : 0.001463 dyz : 0.001291 dx2y2 : 0.000090 dxy : 0.000076 f0 : 0.000078 f : 0.000087 f+1 : 0.000004 f-1 : 0.000004 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 10 H s : 0.856924 s : 0.856924 pz : 0.019349 p : 0.046507 px : 0.010604 py : 0.016555 dz2 : 0.002072 d : 0.005286 dxz : 0.001618 dyz : 0.001341 dx2y2 : 0.000135 dxy : 0.000120 f0 : 0.000079 f : 0.000080 f+1 : -0.000003 f-1 : 0.000003 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.867292 s : 0.867292 pz : 0.019751 p : 0.047415 px : 0.010806 py : 0.016859 dz2 : 0.002183 d : 0.005506 dxz : 0.001669 dyz : 0.001385 dx2y2 : 0.000140 dxy : 0.000128 f0 : 0.000080 f : 0.000082 f+1 : -0.000003 f-1 : 0.000004 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 12 H s : 0.883693 s : 0.883693 pz : 0.019734 p : 0.049555 px : 0.012623 py : 0.017198 dz2 : 0.002235 d : 0.005553 dxz : 0.001661 dyz : 0.001371 dx2y2 : 0.000164 dxy : 0.000121 f0 : 0.000081 f : 0.000083 f+1 : -0.000004 f-1 : 0.000005 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.856559 s : 0.856559 pz : 0.020231 p : 0.049104 px : 0.011434 py : 0.017439 dz2 : 0.002104 d : 0.005346 dxz : 0.001593 dyz : 0.001371 dx2y2 : 0.000147 dxy : 0.000131 f0 : 0.000079 f : 0.000083 f+1 : -0.000001 f-1 : 0.000003 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.853926 s : 0.853926 pz : 0.014727 p : 0.048955 px : 0.016119 py : 0.018109 dz2 : 0.001315 d : 0.005370 dxz : 0.001536 dyz : 0.000681 dx2y2 : 0.000927 dxy : 0.000910 f0 : 0.000007 f : 0.000083 f+1 : 0.000015 f-1 : 0.000002 f+2 : 0.000029 f-2 : 0.000017 f+3 : 0.000003 f-3 : 0.000008 15 H s : 0.859173 s : 0.859173 pz : 0.014325 p : 0.048581 px : 0.016885 py : 0.017371 dz2 : 0.001393 d : 0.005374 dxz : 0.001561 dyz : 0.000700 dx2y2 : 0.000888 dxy : 0.000832 f0 : 0.000004 f : 0.000081 f+1 : 0.000021 f-1 : 0.000003 f+2 : 0.000027 f-2 : 0.000017 f+3 : 0.000003 f-3 : 0.000007 16 H s : 0.837705 s : 0.837705 pz : 0.015542 p : 0.045151 px : 0.011821 py : 0.017788 dz2 : 0.001633 d : 0.004510 dxz : 0.001403 dyz : 0.001225 dx2y2 : 0.000130 dxy : 0.000120 f0 : 0.000065 f : 0.000087 f+1 : 0.000019 f-1 : 0.000002 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.845194 s : 0.845194 pz : 0.013211 p : 0.045739 px : 0.014931 py : 0.017596 dz2 : 0.001023 d : 0.004607 dxz : 0.001184 dyz : 0.000514 dx2y2 : 0.000960 dxy : 0.000926 f0 : 0.000008 f : 0.000087 f+1 : 0.000014 f-1 : 0.000002 f+2 : 0.000030 f-2 : 0.000018 f+3 : 0.000005 f-3 : 0.000010 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.240134 1 C : 0.031699 2 C : 0.070239 3 C : 0.066647 4 C : 0.064354 5 C : 0.066920 6 C : 0.034102 7 C : 0.242908 8 H : -0.100082 9 H : -0.097327 10 H : -0.070604 11 H : -0.066715 12 H : -0.073031 13 H : -0.067292 14 H : -0.069405 15 H : -0.076750 16 H : -0.099659 17 H : -0.096135 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.576800 s : 2.576800 pz : 0.986142 p : 2.781218 px : 1.003789 py : 0.791287 dz2 : 0.111047 d : 0.362891 dxz : 0.125750 dyz : 0.014581 dx2y2 : 0.061080 dxy : 0.050434 f0 : 0.006562 f : 0.036668 f+1 : 0.009848 f-1 : 0.001006 f+2 : 0.006420 f-2 : 0.004166 f+3 : 0.004154 f-3 : 0.004513 g0 : 0.000445 g : 0.002290 g+1 : 0.000155 g-1 : 0.000061 g+2 : 0.000293 g-2 : 0.000091 g+3 : 0.000313 g-3 : 0.000326 g+4 : 0.000292 g-4 : 0.000313 1 C s : 2.565605 s : 2.565605 pz : 0.975462 p : 2.776515 px : 1.008759 py : 0.792295 dz2 : 0.163929 d : 0.569056 dxz : 0.157373 dyz : 0.027460 dx2y2 : 0.106358 dxy : 0.113936 f0 : 0.007491 f : 0.054201 f+1 : 0.017079 f-1 : 0.001621 f+2 : 0.008018 f-2 : 0.007175 f+3 : 0.006524 f-3 : 0.006294 g0 : 0.000513 g : 0.002923 g+1 : 0.000221 g-1 : 0.000063 g+2 : 0.000402 g-2 : 0.000129 g+3 : 0.000412 g-3 : 0.000379 g+4 : 0.000435 g-4 : 0.000369 2 C s : 2.559242 s : 2.559242 pz : 0.971035 p : 2.757471 px : 1.000380 py : 0.786056 dz2 : 0.161693 d : 0.555902 dxz : 0.153161 dyz : 0.027518 dx2y2 : 0.104009 dxy : 0.109521 f0 : 0.007512 f : 0.054259 f+1 : 0.017265 f-1 : 0.001652 f+2 : 0.007760 f-2 : 0.006802 f+3 : 0.006751 f-3 : 0.006517 g0 : 0.000515 g : 0.002887 g+1 : 0.000223 g-1 : 0.000073 g+2 : 0.000396 g-2 : 0.000125 g+3 : 0.000400 g-3 : 0.000370 g+4 : 0.000424 g-4 : 0.000362 3 C s : 2.555102 s : 2.555102 pz : 0.974323 p : 2.764627 px : 1.001206 py : 0.789098 dz2 : 0.161945 d : 0.555839 dxz : 0.153843 dyz : 0.028360 dx2y2 : 0.103125 dxy : 0.108567 f0 : 0.007631 f : 0.054879 f+1 : 0.017330 f-1 : 0.001702 f+2 : 0.007909 f-2 : 0.007166 f+3 : 0.006685 f-3 : 0.006454 g0 : 0.000526 g : 0.002906 g+1 : 0.000221 g-1 : 0.000078 g+2 : 0.000393 g-2 : 0.000128 g+3 : 0.000404 g-3 : 0.000371 g+4 : 0.000425 g-4 : 0.000360 4 C s : 2.557552 s : 2.557552 pz : 0.971434 p : 2.766275 px : 1.002620 py : 0.792222 dz2 : 0.155953 d : 0.555319 dxz : 0.150435 dyz : 0.027232 dx2y2 : 0.107889 dxy : 0.113810 f0 : 0.007857 f : 0.053575 f+1 : 0.015750 f-1 : 0.001709 f+2 : 0.008124 f-2 : 0.006923 f+3 : 0.006687 f-3 : 0.006525 g0 : 0.000506 g : 0.002925 g+1 : 0.000212 g-1 : 0.000062 g+2 : 0.000397 g-2 : 0.000133 g+3 : 0.000422 g-3 : 0.000378 g+4 : 0.000439 g-4 : 0.000375 5 C s : 2.559823 s : 2.559823 pz : 0.976115 p : 2.766321 px : 0.998227 py : 0.791979 dz2 : 0.132363 d : 0.551083 dxz : 0.209217 dyz : 0.076303 dx2y2 : 0.065656 dxy : 0.067544 f0 : 0.009007 f : 0.052965 f+1 : 0.016448 f-1 : 0.006288 f+2 : 0.007771 f-2 : 0.004723 f+3 : 0.004166 f-3 : 0.004562 g0 : 0.000499 g : 0.002887 g+1 : 0.000370 g-1 : 0.000221 g+2 : 0.000395 g-2 : 0.000203 g+3 : 0.000288 g-3 : 0.000337 g+4 : 0.000283 g-4 : 0.000292 6 C s : 2.563491 s : 2.563491 pz : 0.977019 p : 2.779106 px : 1.009384 py : 0.792703 dz2 : 0.135577 d : 0.565980 dxz : 0.214588 dyz : 0.077807 dx2y2 : 0.068773 dxy : 0.069235 f0 : 0.009629 f : 0.054413 f+1 : 0.016411 f-1 : 0.006739 f+2 : 0.007986 f-2 : 0.004605 f+3 : 0.004292 f-3 : 0.004750 g0 : 0.000502 g : 0.002909 g+1 : 0.000349 g-1 : 0.000229 g+2 : 0.000384 g-2 : 0.000207 g+3 : 0.000283 g-3 : 0.000332 g+4 : 0.000314 g-4 : 0.000310 7 C s : 2.576463 s : 2.576463 pz : 0.989403 p : 2.776718 px : 0.998892 py : 0.788423 dz2 : 0.093984 d : 0.364823 dxz : 0.142702 dyz : 0.014562 dx2y2 : 0.061319 dxy : 0.052257 f0 : 0.006283 f : 0.036795 f+1 : 0.009589 f-1 : 0.001387 f+2 : 0.006930 f-2 : 0.003740 f+3 : 0.004194 f-3 : 0.004673 g0 : 0.000396 g : 0.002294 g+1 : 0.000185 g-1 : 0.000033 g+2 : 0.000307 g-2 : 0.000119 g+3 : 0.000313 g-3 : 0.000326 g+4 : 0.000306 g-4 : 0.000310 8 H s : 0.793713 s : 0.793713 pz : 0.077740 p : 0.242976 px : 0.093576 py : 0.071659 dz2 : 0.013523 d : 0.061752 dxz : 0.015501 dyz : 0.005994 dx2y2 : 0.013169 dxy : 0.013565 f0 : 0.000138 f : 0.001641 f+1 : 0.000432 f-1 : 0.000049 f+2 : 0.000280 f-2 : 0.000263 f+3 : 0.000247 f-3 : 0.000231 9 H s : 0.791461 s : 0.791461 pz : 0.121319 p : 0.242419 px : 0.055281 py : 0.065819 dz2 : 0.020814 d : 0.061819 dxz : 0.021450 dyz : 0.018523 dx2y2 : 0.000462 dxy : 0.000570 f0 : 0.000516 f : 0.001629 f+1 : 0.000546 f-1 : 0.000493 f+2 : 0.000028 f-2 : 0.000044 f+3 : 0.000000 f-3 : 0.000001 10 H s : 0.774145 s : 0.774145 pz : 0.121859 p : 0.231761 px : 0.050938 py : 0.058964 dz2 : 0.022078 d : 0.063037 dxz : 0.021706 dyz : 0.018174 dx2y2 : 0.000514 dxy : 0.000565 f0 : 0.000546 f : 0.001661 f+1 : 0.000569 f-1 : 0.000490 f+2 : 0.000022 f-2 : 0.000033 f+3 : 0.000001 f-3 : 0.000000 11 H s : 0.770044 s : 0.770044 pz : 0.122210 p : 0.231599 px : 0.049724 py : 0.059665 dz2 : 0.022209 d : 0.063397 dxz : 0.021745 dyz : 0.018484 dx2y2 : 0.000462 dxy : 0.000496 f0 : 0.000545 f : 0.001675 f+1 : 0.000573 f-1 : 0.000503 f+2 : 0.000022 f-2 : 0.000030 f+3 : 0.000001 f-3 : 0.000000 12 H s : 0.766471 s : 0.766471 pz : 0.123451 p : 0.241088 px : 0.056709 py : 0.060927 dz2 : 0.022194 d : 0.063790 dxz : 0.021947 dyz : 0.018616 dx2y2 : 0.000553 dxy : 0.000481 f0 : 0.000542 f : 0.001683 f+1 : 0.000581 f-1 : 0.000509 f+2 : 0.000021 f-2 : 0.000028 f+3 : 0.000001 f-3 : 0.000001 13 H s : 0.767981 s : 0.767981 pz : 0.120738 p : 0.233832 px : 0.051159 py : 0.061934 dz2 : 0.022276 d : 0.063790 dxz : 0.021704 dyz : 0.018592 dx2y2 : 0.000591 dxy : 0.000627 f0 : 0.000552 f : 0.001690 f+1 : 0.000569 f-1 : 0.000505 f+2 : 0.000027 f-2 : 0.000035 f+3 : 0.000001 f-3 : 0.000001 14 H s : 0.769708 s : 0.769708 pz : 0.078899 p : 0.234186 px : 0.088665 py : 0.066622 dz2 : 0.016192 d : 0.063817 dxz : 0.016257 dyz : 0.008098 dx2y2 : 0.011618 dxy : 0.011652 f0 : 0.000196 f : 0.001694 f+1 : 0.000457 f-1 : 0.000081 f+2 : 0.000309 f-2 : 0.000310 f+3 : 0.000178 f-3 : 0.000163 15 H s : 0.771276 s : 0.771276 pz : 0.082128 p : 0.240451 px : 0.094375 py : 0.063948 dz2 : 0.016830 d : 0.063352 dxz : 0.016012 dyz : 0.008439 dx2y2 : 0.011170 dxy : 0.010901 f0 : 0.000218 f : 0.001671 f+1 : 0.000447 f-1 : 0.000090 f+2 : 0.000304 f-2 : 0.000304 f+3 : 0.000160 f-3 : 0.000148 16 H s : 0.793779 s : 0.793779 pz : 0.118282 p : 0.242558 px : 0.056918 py : 0.067358 dz2 : 0.020688 d : 0.061683 dxz : 0.020784 dyz : 0.017883 dx2y2 : 0.001092 dxy : 0.001237 f0 : 0.000517 f : 0.001639 f+1 : 0.000514 f-1 : 0.000452 f+2 : 0.000066 f-2 : 0.000087 f+3 : 0.000001 f-3 : 0.000003 17 H s : 0.790817 s : 0.790817 pz : 0.085132 p : 0.241925 px : 0.088000 py : 0.068794 dz2 : 0.015547 d : 0.061766 dxz : 0.015075 dyz : 0.007677 dx2y2 : 0.011726 dxy : 0.011742 f0 : 0.000186 f : 0.001627 f+1 : 0.000418 f-1 : 0.000065 f+2 : 0.000297 f-2 : 0.000294 f+3 : 0.000191 f-3 : 0.000175 ***************************** * 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 6.2564 6.0000 -0.2564 3.8836 3.8836 0.0000 1 C 6.0467 6.0000 -0.0467 3.8335 3.8335 0.0000 2 C 6.0897 6.0000 -0.0897 3.8583 3.8583 0.0000 3 C 6.0750 6.0000 -0.0750 3.8377 3.8377 0.0000 4 C 6.0723 6.0000 -0.0723 3.8105 3.8105 0.0000 5 C 6.0892 6.0000 -0.0892 3.8249 3.8249 0.0000 6 C 6.0584 6.0000 -0.0584 3.8340 3.8340 0.0000 7 C 6.2493 6.0000 -0.2493 3.8756 3.8756 -0.0000 8 H 0.8815 1.0000 0.1185 1.0283 1.0283 0.0000 9 H 0.8978 1.0000 0.1022 1.0383 1.0383 0.0000 10 H 0.9088 1.0000 0.0912 1.0290 1.0290 0.0000 11 H 0.9203 1.0000 0.0797 1.0395 1.0395 0.0000 12 H 0.9389 1.0000 0.0611 1.0500 1.0500 -0.0000 13 H 0.9111 1.0000 0.0889 1.0389 1.0389 0.0000 14 H 0.9083 1.0000 0.0917 1.0354 1.0354 -0.0000 15 H 0.9132 1.0000 0.0868 1.0191 1.0191 0.0000 16 H 0.8875 1.0000 0.1125 1.0337 1.0337 0.0000 17 H 0.8956 1.0000 0.1044 1.0350 1.0350 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.6724 B( 0-C , 8-H ) : 1.0024 B( 0-C , 9-H ) : 1.0128 B( 1-C , 2-C ) : 1.1153 B( 1-C , 10-H ) : 1.0163 B( 2-C , 3-C ) : 1.5410 B( 2-C , 11-H ) : 1.0251 B( 3-C , 4-C ) : 1.1223 B( 3-C , 12-H ) : 1.0317 B( 4-C , 5-C ) : 1.5269 B( 4-C , 13-H ) : 1.0389 B( 5-C , 6-C ) : 1.1020 B( 5-C , 14-H ) : 1.0344 B( 6-C , 7-C ) : 1.6758 B( 6-C , 15-H ) : 1.0249 B( 7-C , 16-H ) : 1.0087 B( 7-C , 17-H ) : 1.0079 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 35 sec Total time .... 35.796 sec Sum of individual times .... 34.572 sec ( 96.6%) SCF preparation .... 0.466 sec ( 1.3%) Fock matrix formation .... 29.430 sec ( 82.2%) Startup .... 0.085 sec ( 0.3% of F) Split-RI-J .... 19.345 sec ( 65.7% of F) XC integration .... 10.875 sec ( 37.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.033 sec ( 9.5% of XC) Density eval. .... 3.943 sec ( 36.3% of XC) XC-Functional eval. .... 0.103 sec ( 0.9% of XC) XC-Potential eval. .... 5.483 sec ( 50.4% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.362 sec ( 1.0%) Total Energy calculation .... 0.150 sec ( 0.4%) Population analysis .... 0.143 sec ( 0.4%) Orbital Transformation .... 0.519 sec ( 1.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.803 sec ( 5.0%) SOSCF solution .... 1.699 sec ( 4.7%) Finished LeanSCF after 35.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 87.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 906 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... YES GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 18 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0298, 0.0153, 0.4509) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.2 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 8.3 sec) DFT XC-terms ... done ( 13.7 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 29 NV= 877 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.1 sec) Recalculating density on grid ... done ( 0.4 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 2.6 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 25.7 sec) Property integrals calculated in 25.8 sec Maximum memory used throughout the entire PROPINT-calculation: 192.2 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -310.994398700222 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 906 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... YES Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.029806 0.015274 0.450914 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 54 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 3 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_nmr.grid_cpscf.tmp) Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 906 Dimension of the CPSCF-problem ... 25433 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 3 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 2.2259e-01 ( 0.7 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.1122e-03 ( 0.7 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.6132e-05 ( 0.7 sec 3/ 3 done) CP-SCF equations solved in 2.2 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 112.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 906 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.029806 0.015274 0.450914 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... YES ( 18 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -310.9943987002221775 Eh Basis : AO X Y Z Electronic contribution: -0.283484849 0.147125900 0.729416267 Nuclear contribution : 0.290752590 -0.148998353 -0.734378835 ----------------------------------------- Total Dipole Moment : 0.007267741 -0.001872453 -0.004962568 ----------------------------------------- Magnitude (a.u.) : 0.008997400 Magnitude (Debye) : 0.022869574 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.302266 0.021754 0.020293 Rotational constants in MHz : 9061.712767 652.164868 608.380346 Dipole components along the rotational axes: x,y,z [a.u.] : -0.006262 -0.006444 -0.000457 x,y,z [Debye]: -0.015917 -0.016380 -0.001161 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.9 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) : 266.232 -9.708 5.926 -9.462 227.530 2.164 6.129 2.053 257.462 Paramagnetic contribution to the shielding tensor (ppm): -219.466 39.917 32.152 39.831 -86.364 -30.305 34.644 -30.896 -273.782 Total shielding tensor (ppm): 46.767 30.209 38.078 30.370 141.166 -28.142 40.773 -28.843 -16.320 Diagonalized sT*s matrix: sDSO 255.622 270.684 224.918 iso= 250.408 sPSO -298.613 -207.893 -73.106 iso= -193.204 --------------- --------------- --------------- Total -42.991 62.791 151.812 iso= 57.204 Orientation: X -0.3880674 -0.8905159 -0.2374557 Y 0.1957530 0.1721264 -0.9654291 Z 0.9006023 -0.4211342 0.1075245 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.903 -7.453 0.349 -7.209 240.933 1.724 1.368 1.599 254.915 Paramagnetic contribution to the shielding tensor (ppm): -230.090 35.482 22.895 34.878 -109.246 -30.444 17.803 -29.331 -319.379 Total shielding tensor (ppm): 38.813 28.029 23.243 27.668 131.686 -28.720 19.171 -27.732 -64.465 Diagonalized sT*s matrix: sDSO 270.277 255.552 238.921 iso= 254.917 sPSO -232.279 -329.242 -97.193 iso= -219.572 --------------- --------------- --------------- Total 37.998 -73.691 141.728 iso= 35.345 Orientation: X 0.9568701 -0.1648171 -0.2392381 Y -0.2155245 0.1494623 -0.9649923 Z 0.1948043 0.9749340 0.1074939 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.577 -7.146 0.246 -7.134 242.560 1.438 -0.133 1.362 253.963 Paramagnetic contribution to the shielding tensor (ppm): -232.716 31.834 18.522 31.360 -122.901 -24.782 14.954 -23.722 -293.103 Total shielding tensor (ppm): 36.861 24.688 18.768 24.227 119.659 -23.344 14.821 -22.360 -39.140 Diagonalized sT*s matrix: sDSO 271.138 254.315 240.648 iso= 255.367 sPSO -237.394 -298.933 -112.393 iso= -216.240 --------------- --------------- --------------- Total 33.744 -44.618 128.255 iso= 39.127 Orientation: X 0.9688691 -0.0667484 -0.2384059 Y -0.2287369 0.1270893 -0.9651568 Z 0.0947215 0.9896428 0.1078651 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.935 -5.561 1.243 -5.551 248.466 0.309 0.690 0.510 252.233 Paramagnetic contribution to the shielding tensor (ppm): -231.752 34.443 13.983 34.588 -110.356 -25.030 16.121 -25.655 -292.225 Total shielding tensor (ppm): 38.183 28.882 15.226 29.037 138.110 -24.721 16.811 -25.146 -39.992 Diagonalized sT*s matrix: sDSO 269.723 253.873 247.038 iso= 256.878 sPSO -233.720 -301.628 -98.986 iso= -211.444 --------------- --------------- --------------- Total 36.004 -47.756 148.052 iso= 45.433 Orientation: X 0.9242385 -0.2980722 -0.2386130 Y -0.1917312 0.1781173 -0.9651494 Z 0.3301853 0.9377778 0.1074732 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.587 -7.883 0.638 -7.564 239.432 1.735 3.910 0.624 253.795 Paramagnetic contribution to the shielding tensor (ppm): -219.540 29.713 1.131 29.716 -109.954 -22.822 0.720 -22.424 -302.755 Total shielding tensor (ppm): 50.047 21.829 1.769 22.152 129.479 -21.088 4.630 -21.800 -48.960 Diagonalized sT*s matrix: sDSO 271.058 254.360 237.396 iso= 254.271 sPSO -230.069 -302.092 -100.088 iso= -210.749 --------------- --------------- --------------- Total 40.989 -47.732 137.308 iso= 43.522 Orientation: X 0.9365654 -0.2560950 -0.2392917 Y -0.2003539 0.1690030 -0.9650369 Z 0.2875822 0.9517633 0.1069728 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.573 -6.481 9.993 -6.849 233.104 0.899 8.004 1.220 261.705 Paramagnetic contribution to the shielding tensor (ppm): -247.333 40.737 31.546 41.035 -109.695 -27.344 32.448 -27.410 -272.645 Total shielding tensor (ppm): 15.240 34.256 41.539 34.186 123.409 -26.445 40.452 -26.189 -10.941 Diagonalized sT*s matrix: sDSO 271.364 254.657 231.361 iso= 252.461 sPSO -228.220 -304.910 -96.543 iso= -209.891 --------------- --------------- --------------- Total 43.144 -50.253 134.818 iso= 42.570 Orientation: X 0.8097416 -0.5355933 0.2397047 Y -0.1379809 0.2232534 0.9649452 Z 0.5703330 0.8144310 -0.1068759 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.685 -4.607 8.779 -4.766 241.570 0.053 7.602 0.503 260.494 Paramagnetic contribution to the shielding tensor (ppm): -243.401 44.146 32.981 44.305 -95.883 -32.730 34.489 -33.292 -302.500 Total shielding tensor (ppm): 19.284 39.538 41.760 39.538 145.687 -32.677 42.091 -32.789 -42.007 Diagonalized sT*s matrix: sDSO 269.889 254.506 240.354 iso= 254.916 sPSO -232.525 -328.080 -81.180 iso= -213.928 --------------- --------------- --------------- Total 37.364 -73.574 159.174 iso= 40.988 Orientation: X 0.8436009 -0.4801036 0.2404955 Y -0.1534211 0.2137003 0.9647767 Z 0.5145867 0.8507836 -0.1066197 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.552 -9.629 5.800 -9.821 227.352 2.190 6.023 2.231 257.763 Paramagnetic contribution to the shielding tensor (ppm): -205.101 34.590 17.443 34.523 -85.332 -28.187 16.020 -27.917 -289.112 Total shielding tensor (ppm): 61.451 24.961 23.244 24.703 142.020 -25.997 22.043 -25.686 -31.349 Diagonalized sT*s matrix: sDSO 256.085 270.887 224.694 iso= 250.556 sPSO -297.809 -208.109 -73.627 iso= -193.182 --------------- --------------- --------------- Total -41.724 62.778 151.068 iso= 57.374 Orientation: X -0.2774183 -0.9302792 -0.2400409 Y 0.1736215 0.1971905 -0.9648686 Z 0.9449310 -0.3093485 0.1068122 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 37.102 -7.477 -5.274 -7.312 12.030 3.391 -5.186 3.408 28.502 Paramagnetic contribution to the shielding tensor (ppm): -9.085 6.846 6.259 6.855 13.070 -3.659 7.747 -4.070 -3.742 Total shielding tensor (ppm): 28.018 -0.632 0.985 -0.456 25.100 -0.268 2.560 -0.661 24.760 Diagonalized sT*s matrix: sDSO 34.579 9.805 33.250 iso= 25.878 sPSO -10.637 15.212 -4.332 iso= 0.081 --------------- --------------- --------------- Total 23.942 25.017 28.918 iso= 25.959 Orientation: X -0.3560025 0.2377548 -0.9037338 Y 0.1881735 0.9655219 0.1798840 Z 0.9153431 -0.1060197 -0.3884674 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.808 -2.870 4.172 -2.804 16.597 1.599 3.919 1.550 39.281 Paramagnetic contribution to the shielding tensor (ppm): -0.542 2.464 -1.070 2.073 8.710 -2.501 -3.504 -1.786 -15.272 Total shielding tensor (ppm): 28.266 -0.406 3.102 -0.731 25.307 -0.902 0.415 -0.235 24.009 Diagonalized sT*s matrix: sDSO 35.716 15.713 33.257 iso= 28.229 sPSO -12.397 9.513 -4.220 iso= -2.368 --------------- --------------- --------------- Total 23.318 25.227 29.037 iso= 25.861 Orientation: X -0.3356015 0.2399597 -0.9109286 Y 0.1822427 0.9652811 0.1871361 Z 0.9242074 -0.1032069 -0.3676807 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.868 0.108 0.084 0.222 30.622 1.108 0.473 1.159 40.594 Paramagnetic contribution to the shielding tensor (ppm): -1.883 -1.156 0.537 -1.227 -6.936 -1.420 0.334 -1.513 -18.532 Total shielding tensor (ppm): 27.985 -1.048 0.621 -1.005 23.687 -0.312 0.807 -0.354 22.061 Diagonalized sT*s matrix: sDSO 40.569 30.521 29.993 iso= 33.695 sPSO -18.621 -7.049 -1.681 iso= -9.117 --------------- --------------- --------------- Total 21.948 23.472 28.312 iso= 24.578 Orientation: X -0.0921189 0.2368848 -0.9671607 Y 0.1329373 0.9655214 0.2238214 Z 0.9868342 -0.1079535 -0.1204336 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.248 0.281 0.896 0.281 32.032 0.686 0.819 0.545 40.091 Paramagnetic contribution to the shielding tensor (ppm): -2.683 -1.336 -0.246 -1.393 -7.795 -1.088 -0.585 -0.844 -18.255 Total shielding tensor (ppm): 28.565 -1.056 0.650 -1.113 24.237 -0.402 0.234 -0.298 21.836 Diagonalized sT*s matrix: sDSO 40.011 32.038 31.322 iso= 34.457 sPSO -18.238 -8.031 -2.464 iso= -9.578 --------------- --------------- --------------- Total 21.773 24.006 28.858 iso= 24.879 Orientation: X -0.0493175 0.2397187 -0.9695890 Y 0.1220809 0.9649380 0.2323592 Z 0.9912941 -0.1069089 -0.0768534 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.432 2.325 1.114 2.380 41.720 -0.611 1.421 -0.606 39.173 Paramagnetic contribution to the shielding tensor (ppm): -4.642 -3.787 0.049 -3.855 -19.027 0.219 -0.419 0.253 -17.752 Total shielding tensor (ppm): 28.790 -1.461 1.163 -1.475 22.692 -0.392 1.002 -0.353 21.421 Diagonalized sT*s matrix: sDSO 38.615 42.363 33.346 iso= 38.108 sPSO -17.372 -19.993 -4.057 iso= -13.807 --------------- --------------- --------------- Total 21.244 22.371 29.289 iso= 24.301 Orientation: X -0.1160805 0.2387585 -0.9641160 Y 0.1373046 0.9652158 0.2224993 Z 0.9837036 -0.1065498 -0.1448254 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.012 -0.028 0.811 -0.065 29.526 1.061 0.947 0.842 40.733 Paramagnetic contribution to the shielding tensor (ppm): -1.445 -1.379 -1.252 -1.213 -6.107 -0.943 -0.299 -0.991 -17.563 Total shielding tensor (ppm): 28.568 -1.407 -0.440 -1.278 23.419 0.117 0.648 -0.149 23.170 Diagonalized sT*s matrix: sDSO 29.421 40.834 30.016 iso= 33.424 sPSO -6.333 -17.664 -1.118 iso= -8.372 --------------- --------------- --------------- Total 23.088 23.170 28.898 iso= 25.052 Orientation: X -0.2384343 0.0205631 0.9709409 Y -0.9642059 0.1144060 -0.2392033 Z 0.1160002 0.9932212 0.0074512 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.395 -3.364 -5.254 -3.505 24.800 2.426 -5.344 2.327 34.003 Paramagnetic contribution to the shielding tensor (ppm): -9.225 3.063 8.627 3.090 -1.310 -3.032 7.656 -2.671 -8.472 Total shielding tensor (ppm): 26.170 -0.301 3.373 -0.416 23.490 -0.605 2.312 -0.344 25.531 Diagonalized sT*s matrix: sDSO 40.868 23.707 29.624 iso= 31.400 sPSO -17.905 -0.252 -0.849 iso= -6.336 --------------- --------------- --------------- Total 22.963 23.454 28.775 iso= 25.064 Orientation: X -0.6368883 0.2393118 0.7328732 Y 0.2392099 0.9650277 -0.1072390 Z 0.7329065 -0.1070112 0.6718606 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 36.863 -0.312 -3.956 -0.349 37.693 0.651 -4.658 0.939 34.274 Paramagnetic contribution to the shielding tensor (ppm): -10.355 -0.362 7.632 -0.406 -15.441 -1.434 7.703 -1.557 -10.868 Total shielding tensor (ppm): 26.508 -0.675 3.676 -0.756 22.253 -0.782 3.045 -0.618 23.406 Diagonalized sT*s matrix: sDSO 39.108 37.510 32.212 iso= 36.277 sPSO -17.898 -15.358 -3.407 iso= -12.221 --------------- --------------- --------------- Total 21.210 22.152 28.804 iso= 24.056 Orientation: X -0.5070853 0.2407034 0.8276028 Y 0.2189229 0.9646911 -0.1464371 Z 0.8336290 -0.1069251 0.5418761 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.735 -2.571 5.398 -2.647 15.517 1.393 5.411 1.538 39.589 Paramagnetic contribution to the shielding tensor (ppm): 0.476 2.014 -3.038 1.909 9.535 -2.019 -4.547 -1.785 -14.980 Total shielding tensor (ppm): 28.211 -0.557 2.361 -0.738 25.053 -0.627 0.864 -0.248 24.609 Diagonalized sT*s matrix: sDSO 34.872 14.710 33.260 iso= 27.614 sPSO -10.911 10.228 -4.286 iso= -1.656 --------------- --------------- --------------- Total 23.962 24.937 28.974 iso= 25.958 Orientation: X -0.3383896 0.2407154 -0.9096970 Y 0.1817521 0.9652437 0.1878054 Z 0.9232869 -0.1017879 -0.3703789 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 36.678 -6.321 -4.785 -6.446 14.745 3.124 -4.343 3.007 30.407 Paramagnetic contribution to the shielding tensor (ppm): -8.717 5.729 5.484 6.143 10.569 -3.382 7.639 -3.924 -5.985 Total shielding tensor (ppm): 27.962 -0.592 0.699 -0.304 25.314 -0.258 3.296 -0.917 24.422 Diagonalized sT*s matrix: sDSO 35.566 12.833 33.432 iso= 27.277 sPSO -12.109 12.435 -4.459 iso= -1.378 --------------- --------------- --------------- Total 23.457 25.268 28.973 iso= 25.899 Orientation: X -0.3583135 0.2390249 -0.9024846 Y 0.1887863 0.9652508 0.1806948 Z 0.9143146 -0.1056313 -0.3909870 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 57.204 141.912 1 C 35.345 159.574 2 C 39.127 133.692 3 C 45.433 153.928 4 C 43.522 140.680 5 C 42.570 138.372 6 C 40.988 177.279 7 C 57.374 140.541 8 H 25.959 4.439 9 H 25.861 4.764 10 H 24.578 5.602 11 H 24.879 5.969 12 H 24.301 7.482 13 H 25.052 5.768 14 H 25.064 5.567 15 H 24.056 7.123 16 H 25.958 4.525 17 H 25.899 4.610 NMR shielding tensor and spin rotation calculation done in 1.0 sec Maximum memory used throughout the entire PROP-calculation: 84.1 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_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 ... 71.707 sec (= 1.195 min) Startup calculation ... 2.757 sec (= 0.046 min) 3.8 % SCF iterations ... 37.485 sec (= 0.625 min) 52.3 % Property integrals ... 26.525 sec (= 0.442 min) 37.0 % SCF Response ... 3.158 sec (= 0.053 min) 4.4 % Property calculations ... 1.782 sec (= 0.030 min) 2.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 12 seconds 409 msec