***************** * 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 Jul 16 11:47:06 2026 * Host name: algochem-pc1 * Process ID: 14320 * Working dir.: /home/kilian/NMRProject/Vanilla/3-Hydroxybenzaldehyd *********************************** *************************************** 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) --------------------------------- O -2.195692 -1.699845 0.386084 C -1.273546 -0.726449 0.161020 C -1.623221 0.600222 -0.164647 C -0.625719 1.565800 -0.386815 C 0.725980 1.225118 -0.288580 C 1.077809 -0.102793 0.037366 C 2.509790 -0.486782 0.147293 O 3.448026 0.272141 -0.025421 C 0.086944 -1.073563 0.261099 H -3.086890 -1.317170 0.283819 H -2.687662 0.877956 -0.244443 H -0.922412 2.595212 -0.639593 H 1.530564 1.955614 -0.456038 H 2.676860 -1.575654 0.412993 H 0.359169 -2.109809 0.515862 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.149257 -3.212242 0.729593 1 C 6.0000 0 12.011 -2.406653 -1.372790 0.304284 2 C 6.0000 0 12.011 -3.067443 1.134255 -0.311138 3 C 6.0000 0 12.011 -1.182438 2.958933 -0.730974 4 C 6.0000 0 12.011 1.371903 2.315138 -0.545337 5 C 6.0000 0 12.011 2.036764 -0.194251 0.070612 6 C 6.0000 0 12.011 4.742816 -0.919885 0.278343 7 O 8.0000 0 15.999 6.515825 0.514272 -0.048039 8 C 6.0000 0 12.011 0.164300 -2.028740 0.493406 9 H 1.0000 0 1.008 -5.833377 -2.489091 0.536340 10 H 1.0000 0 1.008 -5.078945 1.659096 -0.461930 11 H 1.0000 0 1.008 -1.743106 4.904240 -1.208656 12 H 1.0000 0 1.008 2.892347 3.695575 -0.861787 13 H 1.0000 0 1.008 5.058532 -2.977555 0.780444 14 H 1.0000 0 1.008 0.678731 -3.986961 0.974838 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.359598037005 0.00000000 0.00000000 C 2 1 0 1.410101961829 122.93068713 0.00000000 C 3 2 1 1.405955096833 120.44435335 179.99478027 C 4 3 2 1.397427825310 120.51257691 0.00000000 C 5 4 3 1.411868288502 119.11494532 0.00000000 C 6 5 4 1.486640871835 120.00237586 180.01145739 O 7 6 5 1.219049235027 124.75513998 0.00000000 C 6 5 4 1.405085156286 120.71993463 0.00000000 H 1 2 3 0.975260047912 108.75400584 359.94085299 H 3 2 1 1.102967913791 119.53352732 0.00000000 H 4 3 2 1.100732719272 119.16534092 180.01273676 H 5 4 3 1.099555365062 122.35205306 180.00231716 H 7 6 5 1.133203912491 114.05018062 180.00760296 H 9 6 5 1.101279441972 120.83822087 180.02564776 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.569267942156 0.00000000 0.00000000 C 2 1 0 2.664706528763 122.93068713 0.00000000 C 3 2 1 2.656870089606 120.44435335 179.99478027 C 4 3 2 2.640755881757 120.51257691 0.00000000 C 5 4 3 2.668044402437 119.11494532 0.00000000 C 6 5 4 2.809344107262 120.00237586 180.01145739 O 7 6 5 2.303669197968 124.75513998 0.00000000 C 6 5 4 2.655226140218 120.71993463 0.00000000 H 1 2 3 1.842974399909 108.75400584 359.94085299 H 3 2 1 2.084307291568 119.53352732 0.00000000 H 4 3 2 2.080083386071 119.16534092 180.01273676 H 5 4 3 2.077858509050 122.35205306 180.00231716 H 7 6 5 2.141445048495 114.05018062 180.00760296 H 9 6 5 2.081116542245 120.83822087 180.02564776 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 ************************************************************ * 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 ... 15 Number of basis functions ... 846 Number of shells ... 246 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 ... 3774 # of shells in Aux-J ... 854 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3774 # of shells in Aux-JK ... 854 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 3774 # of shells in Aux-C ... 854 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 246 => 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 ... 30381 Shell pairs after pre-screening ... 24563 Total number of primitive shell pairs ... 76719 Primitive shell pairs kept ... 45944 la=0 lb=0: 2117 shell pairs la=1 lb=0: 5487 shell pairs la=1 lb=1: 3556 shell pairs la=2 lb=0: 2807 shell pairs la=2 lb=1: 3620 shell pairs la=2 lb=2: 953 shell pairs la=3 lb=0: 1373 shell pairs la=3 lb=1: 1758 shell pairs la=3 lb=2: 893 shell pairs la=3 lb=3: 226 shell pairs la=4 lb=0: 530 shell pairs la=4 lb=1: 680 shell pairs la=4 lb=2: 355 shell pairs la=4 lb=3: 170 shell pairs la=4 lb=4: 38 shell pairs Checking whether 4 symmetric matrices of dimension 846 fit in memory :Max Core in MB = 4096.00 MB in use = 39.20 MB left = 4056.80 MB needed = 10.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.881504666759 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.888e-06 Time for diagonalization ... 0.078 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.036 sec Total time needed ... 0.118 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 ... 77244 Total number of batches ... 1214 Average number of points per batch ... 63 Average number of grid points per atom ... 5150 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 70.5 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 .... 3774 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 64 Basis Dimension Dim .... 846 Nuclear Repulsion ENuc .... 396.8815046668 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 = 63.995619719 EX = -53.817022068 EC = -2.126904635 EX+EC = -55.943926703 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: 66.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -420.8368210747570402 0.00e+00 1.39e-03 4.05e-02 2.56e-01 0.700 2.4 2 -420.9427447540448384 -1.06e-01 9.91e-04 2.55e-02 7.98e-02 0.700 2.6 ***Turning on AO-DIIS*** 3 -420.9760632677938474 -3.33e-02 6.04e-04 1.33e-02 2.81e-02 0.700 2.8 4 -420.9985285511069151 -2.25e-02 1.34e-03 2.74e-02 1.53e-02 0.000 2.3 5 -421.0496626377155280 -5.11e-02 2.06e-04 4.35e-03 7.93e-03 0.000 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -421.0501378037182576 -4.75e-04 1.01e-04 2.41e-03 1.63e-03 2.5 *** Restarting incremental Fock matrix formation *** 7 -421.0501673731555456 -2.96e-05 8.87e-05 2.43e-03 4.13e-04 2.4 8 -421.0501466189665507 2.08e-05 2.13e-05 4.75e-04 1.09e-03 2.1 9 -421.0501743640083987 -2.77e-05 1.43e-05 3.56e-04 1.22e-04 2.0 10 -421.0501736148650025 7.49e-07 3.91e-06 1.18e-04 2.54e-04 2.0 11 -421.0501747034689970 -1.09e-06 7.67e-06 2.14e-04 7.80e-05 1.9 12 -421.0501745424375031 1.61e-07 4.01e-06 1.04e-04 9.71e-05 1.9 13 -421.0501747865350808 -2.44e-07 2.14e-06 3.97e-05 1.04e-05 1.9 14 -421.0501747444449165 4.21e-08 1.06e-06 2.26e-05 1.61e-05 1.7 15 -421.0501748153894823 -7.09e-08 1.49e-06 4.05e-05 3.47e-06 1.8 16 -421.0501748768075458 -6.14e-08 7.10e-07 1.59e-05 6.77e-06 1.7 17 -421.0501748072556438 6.96e-08 1.54e-06 4.09e-05 1.29e-06 1.7 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -421.05017471732231 Eh -11457.35773 eV Components: Nuclear Repulsion : 396.88150466675881 Eh 10799.69479 eV Electronic Energy : -817.93167938408112 Eh -22257.05252 eV One Electron Energy: -1357.65523278167598 Eh -36943.67706 eV Two Electron Energy: 539.72355339759486 Eh 14686.62454 eV Virial components: Potential Energy : -840.17001550958480 Eh -22862.18841 eV Kinetic Energy : 419.11984079226255 Eh 11404.83068 eV Virial Ratio : 2.00460568490724 DFT components: N(Alpha) : 32.000010285775 electrons N(Beta) : 32.000010285775 electrons N(Total) : 64.000020571550 electrons E(X) : -55.300440182484 Eh E(C) : -2.138974222527 Eh E(XC) : -57.439414405011 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.9552e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.0920e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5382e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6277e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2942e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.3154e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.936208 -515.2804 1 2.0000 -18.881016 -513.7786 2 2.0000 -10.076225 -274.1880 3 2.0000 -10.073012 -274.1006 4 2.0000 -10.018790 -272.6251 5 2.0000 -10.016178 -272.5541 6 2.0000 -10.015570 -272.5375 7 2.0000 -10.014880 -272.5187 8 2.0000 -10.006471 -272.2899 9 2.0000 -1.016186 -27.6518 10 2.0000 -0.973680 -26.4952 11 2.0000 -0.808344 -21.9962 12 2.0000 -0.720689 -19.6110 13 2.0000 -0.701870 -19.0989 14 2.0000 -0.615929 -16.7603 15 2.0000 -0.574199 -15.6247 16 2.0000 -0.555592 -15.1184 17 2.0000 -0.491324 -13.3696 18 2.0000 -0.470976 -12.8159 19 2.0000 -0.440514 -11.9870 20 2.0000 -0.429799 -11.6954 21 2.0000 -0.399922 -10.8824 22 2.0000 -0.391777 -10.6608 23 2.0000 -0.388661 -10.5760 24 2.0000 -0.363300 -9.8859 25 2.0000 -0.363045 -9.8790 26 2.0000 -0.343527 -9.3478 27 2.0000 -0.324031 -8.8173 28 2.0000 -0.313390 -8.5278 29 2.0000 -0.251339 -6.8393 30 2.0000 -0.221630 -6.0308 31 2.0000 -0.219329 -5.9682 32 0.0000 -0.100906 -2.7458 33 0.0000 -0.049319 -1.3420 34 0.0000 -0.025183 -0.6853 35 0.0000 -0.005341 -0.1453 36 0.0000 0.003859 0.1050 37 0.0000 0.010457 0.2845 38 0.0000 0.028294 0.7699 39 0.0000 0.043665 1.1882 40 0.0000 0.045263 1.2317 41 0.0000 0.049833 1.3560 42 0.0000 0.061709 1.6792 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.326282 1 C : 0.228696 2 C : -0.158097 3 C : -0.139239 4 C : -0.122557 5 C : 0.000456 6 C : 0.240304 7 O : -0.374476 8 C : -0.133434 9 H : 0.262711 10 H : 0.090752 11 H : 0.103296 12 H : 0.160007 13 H : 0.046874 14 H : 0.120988 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.714178 s : 3.714178 pz : 1.767656 p : 4.573149 px : 1.234575 py : 1.570918 dz2 : 0.004641 d : 0.035609 dxz : 0.004679 dyz : 0.006791 dx2y2 : 0.008801 dxy : 0.010698 f0 : 0.000412 f : 0.003066 f+1 : 0.000521 f-1 : 0.000378 f+2 : 0.000070 f-2 : 0.000412 f+3 : 0.000570 f-3 : 0.000704 g0 : 0.000021 g : 0.000279 g+1 : 0.000017 g-1 : 0.000021 g+2 : 0.000008 g-2 : 0.000039 g+3 : 0.000017 g-3 : 0.000017 g+4 : 0.000066 g-4 : 0.000072 1 C s : 3.181125 s : 3.181125 pz : 0.926021 p : 2.420272 px : 0.744618 py : 0.749632 dz2 : 0.011728 d : 0.154443 dxz : 0.036634 dyz : 0.031683 dx2y2 : 0.027498 dxy : 0.046900 f0 : 0.001785 f : 0.014465 f+1 : 0.001165 f-1 : 0.001207 f+2 : 0.001199 f-2 : 0.002348 f+3 : 0.003904 f-3 : 0.002857 g0 : 0.000060 g : 0.000999 g+1 : 0.000084 g-1 : 0.000068 g+2 : 0.000069 g-2 : 0.000072 g+3 : 0.000093 g-3 : 0.000090 g+4 : 0.000236 g-4 : 0.000227 2 C s : 3.231237 s : 3.231237 pz : 0.983704 p : 2.853735 px : 0.969290 py : 0.900741 dz2 : 0.009334 d : 0.063918 dxz : 0.007474 dyz : 0.017949 dx2y2 : 0.021628 dxy : 0.007534 f0 : 0.001083 f : 0.008629 f+1 : 0.000935 f-1 : 0.001132 f+2 : 0.000694 f-2 : 0.001106 f+3 : 0.001753 f-3 : 0.001926 g0 : 0.000029 g : 0.000577 g+1 : 0.000024 g-1 : 0.000038 g+2 : 0.000038 g-2 : 0.000048 g+3 : 0.000055 g-3 : 0.000061 g+4 : 0.000138 g-4 : 0.000146 3 C s : 3.198858 s : 3.198858 pz : 0.941582 p : 2.852429 px : 0.893916 py : 1.016931 dz2 : 0.005684 d : 0.078416 dxz : 0.022811 dyz : 0.010183 dx2y2 : 0.020450 dxy : 0.019289 f0 : 0.001212 f : 0.008936 f+1 : 0.000881 f-1 : 0.000839 f+2 : 0.000761 f-2 : 0.001041 f+3 : 0.002110 f-3 : 0.002092 g0 : 0.000028 g : 0.000600 g+1 : 0.000050 g-1 : 0.000027 g+2 : 0.000030 g-2 : 0.000044 g+3 : 0.000059 g-3 : 0.000058 g+4 : 0.000144 g-4 : 0.000161 4 C s : 3.231407 s : 3.231407 pz : 0.935643 p : 2.806422 px : 0.939409 py : 0.931369 dz2 : 0.007761 d : 0.075059 dxz : 0.016045 dyz : 0.012596 dx2y2 : 0.011974 dxy : 0.026683 f0 : 0.001101 f : 0.009077 f+1 : 0.000827 f-1 : 0.001027 f+2 : 0.001237 f-2 : 0.000538 f+3 : 0.002190 f-3 : 0.002157 g0 : 0.000026 g : 0.000592 g+1 : 0.000042 g-1 : 0.000027 g+2 : 0.000053 g-2 : 0.000029 g+3 : 0.000060 g-3 : 0.000057 g+4 : 0.000164 g-4 : 0.000134 5 C s : 3.302486 s : 3.302486 pz : 0.949928 p : 2.603501 px : 0.825685 py : 0.827888 dz2 : 0.008310 d : 0.081968 dxz : 0.014837 dyz : 0.022442 dx2y2 : 0.022788 dxy : 0.013591 f0 : 0.001440 f : 0.010900 f+1 : 0.000835 f-1 : 0.001077 f+2 : 0.000933 f-2 : 0.001087 f+3 : 0.002740 f-3 : 0.002788 g0 : 0.000036 g : 0.000689 g+1 : 0.000035 g-1 : 0.000040 g+2 : 0.000043 g-2 : 0.000047 g+3 : 0.000071 g-3 : 0.000077 g+4 : 0.000168 g-4 : 0.000173 6 C s : 3.163389 s : 3.163389 pz : 0.734635 p : 2.432430 px : 0.796148 py : 0.901648 dz2 : 0.010071 d : 0.152804 dxz : 0.033633 dyz : 0.012690 dx2y2 : 0.061016 dxy : 0.035395 f0 : 0.000979 f : 0.009953 f+1 : 0.000759 f-1 : 0.000462 f+2 : 0.000614 f-2 : 0.001919 f+3 : 0.003399 f-3 : 0.001822 g0 : 0.000043 g : 0.001119 g+1 : 0.000083 g-1 : 0.000061 g+2 : 0.000051 g-2 : 0.000090 g+3 : 0.000061 g-3 : 0.000141 g+4 : 0.000266 g-4 : 0.000322 7 O s : 3.771338 s : 3.771338 pz : 1.333686 p : 4.554207 px : 1.596084 py : 1.624437 dz2 : 0.005245 d : 0.044258 dxz : 0.009804 dyz : 0.005725 dx2y2 : 0.009456 dxy : 0.014029 f0 : 0.000336 f : 0.004285 f+1 : 0.000467 f-1 : 0.000277 f+2 : 0.000098 f-2 : 0.000800 f+3 : 0.000989 f-3 : 0.001317 g0 : 0.000028 g : 0.000389 g+1 : 0.000039 g-1 : 0.000024 g+2 : 0.000008 g-2 : 0.000056 g+3 : 0.000015 g-3 : 0.000049 g+4 : 0.000094 g-4 : 0.000076 8 C s : 3.215345 s : 3.215345 pz : 0.969615 p : 2.828609 px : 0.853996 py : 1.004997 dz2 : 0.004830 d : 0.080039 dxz : 0.023137 dyz : 0.008693 dx2y2 : 0.028342 dxy : 0.015036 f0 : 0.001301 f : 0.008859 f+1 : 0.000945 f-1 : 0.000896 f+2 : 0.000786 f-2 : 0.001004 f+3 : 0.001935 f-3 : 0.001991 g0 : 0.000028 g : 0.000584 g+1 : 0.000045 g-1 : 0.000027 g+2 : 0.000032 g-2 : 0.000042 g+3 : 0.000054 g-3 : 0.000060 g+4 : 0.000145 g-4 : 0.000151 9 H s : 0.636409 s : 0.636409 pz : 0.038311 p : 0.090778 px : 0.022038 py : 0.030429 dz2 : 0.000595 d : 0.009767 dxz : 0.003793 dyz : 0.000671 dx2y2 : 0.001560 dxy : 0.003148 f0 : 0.000032 f : 0.000335 f+1 : 0.000070 f-1 : 0.000013 f+2 : 0.000028 f-2 : 0.000022 f+3 : 0.000068 f-3 : 0.000102 10 H s : 0.856437 s : 0.856437 pz : 0.017875 p : 0.047531 px : 0.018627 py : 0.011028 dz2 : 0.000674 d : 0.005197 dxz : 0.001207 dyz : 0.000162 dx2y2 : 0.001499 dxy : 0.001655 f0 : 0.000002 f : 0.000083 f+1 : 0.000030 f-1 : 0.000002 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000024 f-3 : 0.000024 11 H s : 0.844689 s : 0.844689 pz : 0.017074 p : 0.046913 px : 0.010895 py : 0.018943 dz2 : 0.000671 d : 0.005022 dxz : 0.000216 dyz : 0.001234 dx2y2 : 0.001407 dxy : 0.001494 f0 : 0.000009 f : 0.000081 f+1 : 0.000001 f-1 : 0.000016 f+2 : 0.000010 f-2 : 0.000004 f+3 : 0.000023 f-3 : 0.000017 12 H s : 0.787729 s : 0.787729 pz : 0.014875 p : 0.047036 px : 0.019542 py : 0.012619 dz2 : 0.000654 d : 0.005146 dxz : 0.000781 dyz : 0.000592 dx2y2 : 0.001434 dxy : 0.001684 f0 : 0.000004 f : 0.000082 f+1 : 0.000015 f-1 : 0.000012 f+2 : -0.000000 f-2 : 0.000007 f+3 : 0.000013 f-3 : 0.000032 13 H s : 0.914677 s : 0.914677 pz : 0.009171 p : 0.034435 px : 0.010240 py : 0.015023 dz2 : 0.000490 d : 0.003953 dxz : 0.000166 dyz : 0.001056 dx2y2 : 0.000829 dxy : 0.001411 f0 : 0.000006 f : 0.000061 f+1 : 0.000000 f-1 : 0.000011 f+2 : 0.000010 f-2 : 0.000001 f+3 : 0.000004 f-3 : 0.000027 14 H s : 0.825532 s : 0.825532 pz : 0.016343 p : 0.048116 px : 0.011571 py : 0.020202 dz2 : 0.000702 d : 0.005281 dxz : 0.000170 dyz : 0.001302 dx2y2 : 0.001549 dxy : 0.001558 f0 : 0.000010 f : 0.000084 f+1 : 0.000001 f-1 : 0.000017 f+2 : 0.000012 f-2 : 0.000003 f+3 : 0.000019 f-3 : 0.000022 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.593375 1 C : -0.255029 2 C : 0.099156 3 C : 0.085522 4 C : 0.101020 5 C : -0.108670 6 C : -0.226867 7 O : 0.266408 8 C : 0.115819 9 H : -0.325921 10 H : -0.073897 11 H : -0.069535 12 H : -0.066210 13 H : -0.071969 14 H : -0.063203 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.010650 s : 3.010650 pz : 1.502736 p : 4.182041 px : 1.238435 py : 1.440871 dz2 : 0.022284 d : 0.192222 dxz : 0.022771 dyz : 0.024034 dx2y2 : 0.067187 dxy : 0.055946 f0 : 0.001799 f : 0.020319 f+1 : 0.002032 f-1 : 0.001246 f+2 : 0.000808 f-2 : 0.003059 f+3 : 0.004578 f-3 : 0.006797 g0 : 0.000122 g : 0.001393 g+1 : 0.000144 g-1 : 0.000090 g+2 : 0.000121 g-2 : 0.000201 g+3 : 0.000130 g-3 : 0.000153 g+4 : 0.000054 g-4 : 0.000379 1 C s : 2.545334 s : 2.545334 pz : 0.796015 p : 2.667723 px : 0.928871 py : 0.942837 dz2 : 0.083703 d : 0.907100 dxz : 0.140926 dyz : 0.141001 dx2y2 : 0.264057 dxy : 0.277414 f0 : 0.007967 f : 0.127002 f+1 : 0.009545 f-1 : 0.008938 f+2 : 0.010389 f-2 : 0.023396 f+3 : 0.036851 f-3 : 0.029917 g0 : 0.000638 g : 0.007870 g+1 : 0.000906 g-1 : 0.000749 g+2 : 0.000571 g-2 : 0.001048 g+3 : 0.000617 g-3 : 0.000495 g+4 : 0.001475 g-4 : 0.001371 2 C s : 2.552867 s : 2.552867 pz : 0.812033 p : 2.766727 px : 0.977727 py : 0.976967 dz2 : 0.053835 d : 0.523200 dxz : 0.034448 dyz : 0.093136 dx2y2 : 0.193714 dxy : 0.148066 f0 : 0.002993 f : 0.055159 f+1 : 0.004794 f-1 : 0.004867 f+2 : 0.005330 f-2 : 0.008134 f+3 : 0.014732 f-3 : 0.014308 g0 : 0.000258 g : 0.002890 g+1 : 0.000231 g-1 : 0.000292 g+2 : 0.000384 g-2 : 0.000316 g+3 : 0.000175 g-3 : 0.000222 g+4 : 0.000410 g-4 : 0.000604 3 C s : 2.554397 s : 2.554397 pz : 0.780317 p : 2.751243 px : 1.004138 py : 0.966788 dz2 : 0.042907 d : 0.549607 dxz : 0.106036 dyz : 0.038670 dx2y2 : 0.191494 dxy : 0.170500 f0 : 0.003499 f : 0.056317 f+1 : 0.005192 f-1 : 0.003287 f+2 : 0.005393 f-2 : 0.008182 f+3 : 0.015603 f-3 : 0.015162 g0 : 0.000169 g : 0.002913 g+1 : 0.000436 g-1 : 0.000239 g+2 : 0.000297 g-2 : 0.000381 g+3 : 0.000171 g-3 : 0.000163 g+4 : 0.000434 g-4 : 0.000623 4 C s : 2.548767 s : 2.548767 pz : 0.778727 p : 2.753541 px : 1.001121 py : 0.973693 dz2 : 0.048884 d : 0.536927 dxz : 0.068638 dyz : 0.062447 dx2y2 : 0.149716 dxy : 0.207243 f0 : 0.003272 f : 0.056829 f+1 : 0.004460 f-1 : 0.004660 f+2 : 0.009230 f-2 : 0.004008 f+3 : 0.015539 f-3 : 0.015661 g0 : 0.000207 g : 0.002917 g+1 : 0.000362 g-1 : 0.000221 g+2 : 0.000361 g-2 : 0.000331 g+3 : 0.000192 g-3 : 0.000174 g+4 : 0.000697 g-4 : 0.000372 5 C s : 2.557172 s : 2.557172 pz : 0.804418 p : 2.793068 px : 0.987663 py : 1.000986 dz2 : 0.068719 d : 0.684487 dxz : 0.075023 dyz : 0.109413 dx2y2 : 0.219749 dxy : 0.211583 f0 : 0.004626 f : 0.070567 f+1 : 0.005455 f-1 : 0.004874 f+2 : 0.007310 f-2 : 0.009240 f+3 : 0.019761 f-3 : 0.019301 g0 : 0.000272 g : 0.003377 g+1 : 0.000298 g-1 : 0.000307 g+2 : 0.000352 g-2 : 0.000324 g+3 : 0.000260 g-3 : 0.000252 g+4 : 0.000637 g-4 : 0.000673 6 C s : 2.592333 s : 2.592333 pz : 0.664792 p : 2.623106 px : 0.996177 py : 0.962137 dz2 : 0.066923 d : 0.876790 dxz : 0.138221 dyz : 0.056731 dx2y2 : 0.379354 dxy : 0.235561 f0 : 0.007430 f : 0.123574 f+1 : 0.011075 f-1 : 0.006312 f+2 : 0.005580 f-2 : 0.020028 f+3 : 0.041755 f-3 : 0.031394 g0 : 0.000633 g : 0.011063 g+1 : 0.001224 g-1 : 0.000774 g+2 : 0.000874 g-2 : 0.001274 g+3 : 0.000500 g-3 : 0.000917 g+4 : 0.002058 g-4 : 0.002810 7 O s : 3.253426 s : 3.253426 pz : 1.227837 p : 4.305415 px : 1.542433 py : 1.535145 dz2 : 0.015355 d : 0.154219 dxz : 0.017810 dyz : 0.012566 dx2y2 : 0.062117 dxy : 0.046371 f0 : 0.001266 f : 0.018682 f+1 : 0.001820 f-1 : 0.001114 f+2 : 0.000495 f-2 : 0.002359 f+3 : 0.006363 f-3 : 0.005267 g0 : 0.000096 g : 0.001848 g+1 : 0.000128 g-1 : 0.000087 g+2 : 0.000077 g-2 : 0.000194 g+3 : 0.000088 g-3 : 0.000160 g+4 : 0.000419 g-4 : 0.000600 8 C s : 2.546345 s : 2.546345 pz : 0.792680 p : 2.757238 px : 0.991492 py : 0.973066 dz2 : 0.045732 d : 0.521020 dxz : 0.097038 dyz : 0.037990 dx2y2 : 0.184543 dxy : 0.155716 f0 : 0.003803 f : 0.056607 f+1 : 0.005508 f-1 : 0.003351 f+2 : 0.005586 f-2 : 0.007828 f+3 : 0.014897 f-3 : 0.015634 g0 : 0.000175 g : 0.002971 g+1 : 0.000411 g-1 : 0.000239 g+2 : 0.000319 g-2 : 0.000352 g+3 : 0.000192 g-3 : 0.000180 g+4 : 0.000453 g-4 : 0.000649 9 H s : 0.648720 s : 0.648720 pz : 0.134293 p : 0.478315 px : 0.196037 py : 0.147986 dz2 : 0.017121 d : 0.188160 dxz : 0.055162 dyz : 0.010398 dx2y2 : 0.044992 dxy : 0.060487 f0 : 0.001414 f : 0.010725 f+1 : 0.001228 f-1 : 0.000395 f+2 : 0.001274 f-2 : 0.001273 f+3 : 0.002717 f-3 : 0.002425 10 H s : 0.774286 s : 0.774286 pz : 0.066680 p : 0.234156 px : 0.112874 py : 0.054603 dz2 : 0.005688 d : 0.063757 dxz : 0.018494 dyz : 0.001499 dx2y2 : 0.017689 dxy : 0.020387 f0 : 0.000202 f : 0.001698 f+1 : 0.000195 f-1 : 0.000045 f+2 : 0.000267 f-2 : 0.000096 f+3 : 0.000448 f-3 : 0.000445 11 H s : 0.775572 s : 0.775572 pz : 0.065201 p : 0.229644 px : 0.054573 py : 0.109870 dz2 : 0.006713 d : 0.062636 dxz : 0.002533 dyz : 0.016788 dx2y2 : 0.017198 dxy : 0.019403 f0 : 0.000150 f : 0.001684 f+1 : 0.000041 f-1 : 0.000259 f+2 : 0.000250 f-2 : 0.000148 f+3 : 0.000411 f-3 : 0.000425 12 H s : 0.764829 s : 0.764829 pz : 0.062458 p : 0.236286 px : 0.093415 py : 0.080413 dz2 : 0.006072 d : 0.063388 dxz : 0.010824 dyz : 0.008645 dx2y2 : 0.020794 dxy : 0.017052 f0 : 0.000176 f : 0.001707 f+1 : 0.000147 f-1 : 0.000124 f+2 : 0.000043 f-2 : 0.000331 f+3 : 0.000466 f-3 : 0.000421 13 H s : 0.804610 s : 0.804610 pz : 0.042792 p : 0.211100 px : 0.042673 py : 0.125635 dz2 : 0.006120 d : 0.054846 dxz : 0.001316 dyz : 0.013854 dx2y2 : 0.015965 dxy : 0.017590 f0 : 0.000113 f : 0.001414 f+1 : 0.000019 f-1 : 0.000217 f+2 : 0.000242 f-2 : 0.000075 f+3 : 0.000394 f-3 : 0.000354 14 H s : 0.765856 s : 0.765856 pz : 0.066676 p : 0.231934 px : 0.054132 py : 0.111126 dz2 : 0.006907 d : 0.063703 dxz : 0.002266 dyz : 0.017796 dx2y2 : 0.017238 dxy : 0.019496 f0 : 0.000154 f : 0.001710 f+1 : 0.000038 f-1 : 0.000273 f+2 : 0.000271 f-2 : 0.000141 f+3 : 0.000415 f-3 : 0.000417 ***************************** * 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 O 8.3263 8.0000 -0.3263 2.1347 2.1347 -0.0000 1 C 5.7713 6.0000 0.2287 3.8519 3.8519 0.0000 2 C 6.1581 6.0000 -0.1581 3.8988 3.8988 -0.0000 3 C 6.1392 6.0000 -0.1392 3.9559 3.9559 -0.0000 4 C 6.1226 6.0000 -0.1226 3.8304 3.8304 -0.0000 5 C 5.9995 6.0000 0.0005 3.6492 3.6492 0.0000 6 C 5.7597 6.0000 0.2403 3.9894 3.9894 0.0000 7 O 8.3745 8.0000 -0.3745 2.1251 2.1251 -0.0000 8 C 6.1334 6.0000 -0.1334 3.8156 3.8156 0.0000 9 H 0.7373 1.0000 0.2627 1.0183 1.0183 -0.0000 10 H 0.9092 1.0000 0.0908 1.0324 1.0324 -0.0000 11 H 0.8967 1.0000 0.1033 1.0248 1.0248 -0.0000 12 H 0.8400 1.0000 0.1600 0.9985 0.9985 -0.0000 13 H 0.9531 1.0000 0.0469 1.0030 1.0030 -0.0000 14 H 0.8790 1.0000 0.1210 1.0362 1.0362 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.0753 B( 0-O , 9-H ) : 0.9659 B( 1-C , 2-C ) : 1.3575 B( 1-C , 8-C ) : 1.3271 B( 2-C , 3-C ) : 1.3647 B( 2-C , 10-H ) : 1.0231 B( 3-C , 4-C ) : 1.4099 B( 3-C , 11-H ) : 1.0153 B( 4-C , 5-C ) : 1.2796 B( 4-C , 12-H ) : 1.0033 B( 5-C , 6-C ) : 0.9825 B( 5-C , 8-C ) : 1.3194 B( 6-C , 7-O ) : 1.9916 B( 6-C , 13-H ) : 0.9819 B( 8-C , 14-H ) : 1.0238 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 38 sec Total time .... 38.626 sec Sum of individual times .... 37.052 sec ( 95.9%) SCF preparation .... 0.490 sec ( 1.3%) Fock matrix formation .... 32.797 sec ( 84.9%) Startup .... 0.069 sec ( 0.2% of F) Split-RI-J .... 21.782 sec ( 66.4% of F) XC integration .... 12.149 sec ( 37.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.895 sec ( 7.4% of XC) Density eval. .... 3.525 sec ( 29.0% of XC) XC-Functional eval. .... 0.094 sec ( 0.8% of XC) XC-Potential eval. .... 4.830 sec ( 39.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.315 sec ( 0.8%) Total Energy calculation .... 0.126 sec ( 0.3%) Population analysis .... 0.122 sec ( 0.3%) Orbital Transformation .... 0.379 sec ( 1.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.391 sec ( 3.6%) SOSCF solution .... 1.432 sec ( 3.7%) Finished LeanSCF after 38.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 83.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 15 Number of basis functions ... 846 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 ( 15 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.4400, -0.1607, 0.0439) 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 ( 0.1 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 9.0 sec) DFT XC-terms ... done ( 14.4 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 32 NV= 814 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 ( 2.8 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 27.2 sec) Property integrals calculated in 27.3 sec Maximum memory used throughout the entire PROPINT-calculation: 174.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -421.050174717322 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 15 Number of basis functions ... 846 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 ... 0.439999 -0.160660 0.043947 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 45 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 ... 846 Dimension of the CPSCF-problem ... 26048 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 = 1.0881e-01 ( 0.8 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.5929e-03 ( 0.8 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.3923e-05 ( 0.8 sec 3/ 3 done) CP-SCF equations solved in 2.5 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 104.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 15 Number of basis functions ... 846 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 ... 0.439999 -0.160660 0.043947 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 ( 15 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 : -421.0501747173223066 Eh Basis : AO X Y Z Electronic contribution: 1.599027578 -0.894837820 0.234918941 Nuclear contribution : -3.297684033 0.859772904 -0.245787068 ----------------------------------------- Total Dipole Moment : -1.698656455 -0.035064916 -0.010868127 ----------------------------------------- Magnitude (a.u.) : 1.699053094 Magnitude (Debye) : 4.318649756 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.121093 0.037416 0.028584 Rotational constants in MHz : 3630.274157 1121.716676 856.933279 Dipole components along the rotational axes: x,y,z [a.u.] : -1.675805 0.280107 0.000561 x,y,z [Debye]: -4.259557 0.711976 0.001426 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.0 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 407.555 10.999 -2.277 0.884 388.788 -3.698 0.188 -3.580 374.339 Paramagnetic contribution to the shielding tensor (ppm): -224.541 35.353 -9.218 38.019 -199.138 8.559 -9.852 8.640 -167.713 Total shielding tensor (ppm): 183.013 46.352 -11.495 38.903 189.649 4.861 -9.664 5.061 206.626 Diagonalized sT*s matrix: sDSO 393.329 373.470 403.882 iso= 390.227 sPSO -251.657 -165.513 -174.223 iso= -197.131 --------------- --------------- --------------- Total 141.672 207.958 229.659 iso= 193.096 Orientation: X -0.7351165 -0.0126710 -0.6778224 Y 0.6568808 0.2339582 -0.7167783 Z -0.1676644 0.9721641 0.1636632 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 260.190 4.397 -0.783 2.921 260.652 -5.777 -0.388 -5.748 238.087 Paramagnetic contribution to the shielding tensor (ppm): -294.445 -36.271 6.831 -42.367 -282.171 37.033 8.298 37.120 -136.297 Total shielding tensor (ppm): -34.255 -31.874 6.047 -39.445 -21.518 31.256 7.910 31.372 101.790 Diagonalized sT*s matrix: sDSO 257.671 264.562 236.697 iso= 252.977 sPSO -253.189 -332.329 -127.394 iso= -237.637 --------------- --------------- --------------- Total 4.481 -67.767 109.304 iso= 15.339 Orientation: X -0.6349079 0.7725100 -0.0109612 Y 0.7490914 0.6190092 0.2359867 Z -0.1890872 -0.1416188 0.9716945 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 261.747 3.908 -0.664 4.065 266.151 -6.748 -0.640 -6.775 239.754 Paramagnetic contribution to the shielding tensor (ppm): -285.322 17.047 -6.398 10.202 -211.459 28.705 -4.841 28.832 -100.531 Total shielding tensor (ppm): -23.575 20.956 -7.062 14.266 54.692 21.957 -5.481 22.057 139.223 Diagonalized sT*s matrix: sDSO 260.976 268.557 238.119 iso= 255.884 sPSO -287.654 -216.171 -93.487 iso= -199.104 --------------- --------------- --------------- Total -26.678 52.386 144.632 iso= 56.780 Orientation: X 0.9944027 0.1050015 -0.0117462 Y -0.0993001 0.9667645 0.2355967 Z 0.0360939 -0.2331116 0.9717799 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.261 3.227 -0.421 3.169 259.141 -4.977 -0.413 -4.944 239.636 Paramagnetic contribution to the shielding tensor (ppm): -241.079 15.558 -5.709 16.648 -301.503 55.139 -5.950 55.065 -88.157 Total shielding tensor (ppm): 28.182 18.785 -6.130 19.818 -42.362 50.162 -6.363 50.121 151.479 Diagonalized sT*s matrix: sDSO 270.252 259.343 238.443 iso= 256.013 sPSO -237.442 -318.552 -74.745 iso= -210.246 --------------- --------------- --------------- Total 32.810 -59.209 163.699 iso= 45.767 Orientation: X 0.9694697 -0.2449550 -0.0112057 Y 0.2406488 0.9416638 0.2352817 Z -0.0470814 -0.2307951 0.9718626 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.789 -6.688 1.886 -3.783 261.134 -4.021 1.197 -4.039 245.726 Paramagnetic contribution to the shielding tensor (ppm): -264.121 -34.509 6.046 -28.948 -263.525 47.427 4.671 47.350 -77.813 Total shielding tensor (ppm): 3.667 -41.197 7.932 -32.731 -2.391 43.406 5.868 43.311 167.913 Diagonalized sT*s matrix: sDSO 270.358 259.559 244.733 iso= 258.216 sPSO -247.099 -291.965 -66.394 iso= -201.820 --------------- --------------- --------------- Total 23.259 -32.407 178.338 iso= 56.397 Orientation: X 0.9561288 0.2927217 -0.0114772 Y -0.2819224 0.9300879 0.2354916 Z 0.0796083 -0.2219246 0.9718086 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 263.752 0.377 0.215 0.977 259.676 -5.381 0.109 -5.373 238.745 Paramagnetic contribution to the shielding tensor (ppm): -310.458 7.473 -4.466 8.703 -249.145 40.189 -4.857 40.184 -93.620 Total shielding tensor (ppm): -46.705 7.850 -4.252 9.680 10.531 34.807 -4.748 34.811 145.125 Diagonalized sT*s matrix: sDSO 261.254 263.479 237.441 iso= 254.058 sPSO -257.403 -312.000 -83.820 iso= -217.741 --------------- --------------- --------------- Total 3.851 -48.522 153.621 iso= 36.317 Orientation: X 0.1651036 0.9862061 -0.0117607 Y 0.9589212 -0.1577240 0.2357822 Z -0.2306749 0.0502061 0.9717347 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 265.525 4.719 -0.534 4.009 249.571 -8.634 -0.371 -8.626 215.802 Paramagnetic contribution to the shielding tensor (ppm): -303.916 29.199 -8.961 34.326 -319.066 42.885 -10.398 42.784 -154.192 Total shielding tensor (ppm): -38.391 33.919 -9.495 38.335 -69.495 34.251 -10.769 34.158 61.611 Diagonalized sT*s matrix: sDSO 265.502 213.718 251.677 iso= 243.633 sPSO -281.304 -143.706 -352.164 iso= -259.058 --------------- --------------- --------------- Total -15.801 70.013 -100.487 iso= -15.425 Orientation: X 0.8456231 -0.0133488 0.5336135 Y 0.5215798 0.2331810 -0.8207199 Z -0.1134729 0.9723417 0.2041457 -------------- Nucleus 7O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 413.795 8.278 -1.637 13.480 405.040 -5.319 -2.857 -5.398 383.704 Paramagnetic contribution to the shielding tensor (ppm): -1138.149 -270.203 52.259 -204.163 -910.288 213.057 35.745 212.158 -71.671 Total shielding tensor (ppm): -724.354 -261.925 50.622 -190.683 -505.248 207.738 32.889 206.760 312.033 Diagonalized sT*s matrix: sDSO 382.430 398.342 421.767 iso= 400.846 sPSO -20.711 -793.430 -1305.967 iso= -706.702 --------------- --------------- --------------- Total 361.719 -395.088 -884.200 iso= -305.856 Orientation: X -0.0098715 -0.5949257 -0.8037201 Y 0.2337015 0.7801270 -0.5803322 Z 0.9722583 -0.1935593 0.1313340 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 270.523 4.299 -0.679 1.471 256.269 -4.001 0.028 -3.929 240.666 Paramagnetic contribution to the shielding tensor (ppm): -246.792 14.601 -5.479 3.007 -262.857 44.014 -2.700 44.102 -92.441 Total shielding tensor (ppm): 23.731 18.901 -6.158 4.478 -6.587 40.013 -2.672 40.174 148.225 Diagonalized sT*s matrix: sDSO 261.629 266.117 239.712 iso= 255.819 sPSO -268.418 -251.970 -81.703 iso= -200.697 --------------- --------------- --------------- Total -6.789 14.148 158.009 iso= 55.123 Orientation: X 0.7394725 0.6730893 -0.0114539 Y -0.6521417 0.7204726 0.2358612 Z 0.1670078 -0.1669433 0.9717193 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.861 -2.559 0.928 -3.430 26.336 -2.562 1.146 -2.548 16.533 Paramagnetic contribution to the shielding tensor (ppm): -9.177 -0.036 -0.128 2.740 -0.513 0.961 -0.818 0.914 3.108 Total shielding tensor (ppm): 34.684 -2.596 0.800 -0.690 25.823 -1.600 0.328 -1.634 19.641 Diagonalized sT*s matrix: sDSO 15.904 26.410 44.416 iso= 28.910 sPSO 3.338 -0.527 -9.393 iso= -2.194 --------------- --------------- --------------- Total 19.242 25.883 35.024 iso= 26.716 Orientation: X -0.0104385 0.2085358 -0.9779590 Y 0.2360443 0.9508868 0.2002435 Z 0.9716862 -0.2287514 -0.0591495 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 41.732 -3.028 0.925 -3.390 29.143 -0.868 1.025 -0.870 25.966 Paramagnetic contribution to the shielding tensor (ppm): -17.725 4.387 -1.224 3.941 -1.614 -0.550 -1.134 -0.538 -3.966 Total shielding tensor (ppm): 24.008 1.359 -0.300 0.551 27.529 -1.417 -0.108 -1.408 21.999 Diagonalized sT*s matrix: sDSO 25.742 42.576 28.523 iso= 32.280 sPSO -4.083 -18.801 -0.422 iso= -7.768 --------------- --------------- --------------- Total 21.659 23.775 28.101 iso= 24.512 Orientation: X -0.0114273 -0.9744868 -0.2241537 Y 0.2357212 0.2152253 -0.9476885 Z 0.9717535 -0.0636673 0.2272478 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.371 -3.939 1.025 -4.016 40.764 -4.498 1.034 -4.492 23.494 Paramagnetic contribution to the shielding tensor (ppm): -1.641 4.710 -1.142 5.124 -16.619 3.644 -1.236 3.641 -2.698 Total shielding tensor (ppm): 26.730 0.771 -0.117 1.108 24.145 -0.853 -0.201 -0.851 20.796 Diagonalized sT*s matrix: sDSO 22.394 42.959 27.276 iso= 30.876 sPSO -1.803 -18.943 -0.212 iso= -6.986 --------------- --------------- --------------- Total 20.591 24.017 27.064 iso= 23.890 Orientation: X -0.0109432 -0.3273150 -0.9448519 Y 0.2358417 0.9174059 -0.3205387 Z 0.9717299 -0.2263431 0.0671552 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.776 5.393 -1.214 6.593 33.677 -1.355 -1.495 -1.366 28.087 Paramagnetic contribution to the shielding tensor (ppm): -9.902 -6.849 1.634 -7.950 -9.620 0.349 1.891 0.363 -7.868 Total shielding tensor (ppm): 25.874 -1.457 0.420 -1.357 24.057 -1.006 0.396 -1.003 20.218 Diagonalized sT*s matrix: sDSO 27.773 39.882 29.884 iso= 32.513 sPSO -7.802 -16.454 -3.134 iso= -9.130 --------------- --------------- --------------- Total 19.971 23.429 26.751 iso= 23.383 Orientation: X -0.0111828 0.5143226 -0.8575239 Y 0.2351479 0.8348803 0.4976750 Z 0.9718953 -0.1960795 -0.1302782 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.580 -3.096 0.919 -2.895 37.246 -5.905 0.867 -5.914 14.440 Paramagnetic contribution to the shielding tensor (ppm): -4.402 4.280 -1.153 0.918 -16.021 5.236 -0.367 5.285 4.306 Total shielding tensor (ppm): 23.178 1.184 -0.233 -1.977 21.225 -0.669 0.500 -0.630 18.746 Diagonalized sT*s matrix: sDSO 12.998 37.220 29.049 iso= 26.422 sPSO 5.588 -15.924 -5.781 iso= -5.372 --------------- --------------- --------------- Total 18.586 21.295 23.268 iso= 21.050 Orientation: X -0.0082668 0.1801493 -0.9836045 Y 0.2376576 0.9558079 0.1730609 Z 0.9713138 -0.2323304 -0.0507153 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.701 -2.403 0.638 -3.374 39.324 -3.467 0.864 -3.453 26.055 Paramagnetic contribution to the shielding tensor (ppm): -2.627 3.139 -0.756 3.836 -16.158 3.094 -0.911 3.087 -4.345 Total shielding tensor (ppm): 27.074 0.736 -0.118 0.461 23.166 -0.373 -0.047 -0.367 21.710 Diagonalized sT*s matrix: sDSO 25.206 40.834 29.040 iso= 31.693 sPSO -3.586 -17.671 -1.873 iso= -7.710 --------------- --------------- --------------- Total 21.621 23.163 27.167 iso= 23.983 Orientation: X -0.0112426 -0.1546466 -0.9879059 Y 0.2368690 0.9594369 -0.1528857 Z 0.9714766 -0.2357231 0.0258445 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 O 193.096 54.845 1 C 15.339 140.947 2 C 56.780 131.777 3 C 45.767 176.898 4 C 56.397 182.913 5 C 36.317 175.956 6 C -15.425 -127.592 7 O -305.856 -867.516 8 C 55.123 154.330 9 H 26.716 12.461 10 H 24.512 5.384 11 H 23.890 4.760 12 H 23.383 5.051 13 H 21.050 3.327 14 H 23.983 4.775 NMR shielding tensor and spin rotation calculation done in 1.1 sec Maximum memory used throughout the entire PROP-calculation: 78.4 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 ... 76.014 sec (= 1.267 min) Startup calculation ... 2.558 sec (= 0.043 min) 3.4 % SCF iterations ... 40.249 sec (= 0.671 min) 52.9 % Property integrals ... 27.978 sec (= 0.466 min) 36.8 % SCF Response ... 3.383 sec (= 0.056 min) 4.5 % Property calculations ... 1.846 sec (= 0.031 min) 2.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 16 seconds 674 msec