***************** * 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 11:50:25 2026 * Host name: algochem-pc1 * Process ID: 17490 * Working dir.: /home/kilian/NMRProject/Vanilla/4-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) --------------------------------- C -2.621354 0.072548 -0.130339 O -3.330573 -0.921822 -0.100239 C -1.145361 0.063104 -0.059157 C -0.448733 -1.160426 0.050246 C 0.942877 -1.177710 0.118213 C 1.667649 0.037161 0.077968 O 3.020274 0.078227 0.140731 C 0.980321 1.265797 -0.031320 C -0.413100 1.269294 -0.098814 H -3.071741 1.109373 -0.218711 H -1.037662 -2.089994 0.079569 H 1.487884 -2.132916 0.203743 H 3.359902 -0.833798 0.213294 H 1.565475 2.196039 -0.060772 H -0.955859 2.225123 -0.184410 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.953641 0.137096 -0.246305 1 O 8.0000 0 15.999 -6.293871 -1.741991 -0.189424 2 C 6.0000 0 12.011 -2.164419 0.119249 -0.111791 3 C 6.0000 0 12.011 -0.847982 -2.192887 0.094951 4 C 6.0000 0 12.011 1.781779 -2.225549 0.223390 5 C 6.0000 0 12.011 3.151400 0.070224 0.147338 6 O 8.0000 0 15.999 5.707491 0.147828 0.265943 7 C 6.0000 0 12.011 1.852538 2.392010 -0.059186 8 C 6.0000 0 12.011 -0.780646 2.398618 -0.186731 9 H 1.0000 0 1.008 -5.804749 2.096411 -0.413304 10 H 1.0000 0 1.008 -1.960897 -3.949516 0.150364 11 H 1.0000 0 1.008 2.811693 -4.030627 0.385018 12 H 1.0000 0 1.008 6.349295 -1.575650 0.403067 13 H 1.0000 0 1.008 2.958319 4.149912 -0.114842 14 H 1.0000 0 1.008 -1.806312 4.204873 -0.348484 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.221748458915 0.00000000 0.00000000 C 1 2 0 1.477738610956 124.98914172 0.00000000 C 3 1 2 1.412191646942 120.13119572 0.12479893 C 4 3 1 1.393375987250 120.47727515 180.01585862 C 5 4 3 1.415212230957 119.96328319 0.00000000 O 6 5 4 1.354702919887 122.41507264 179.98618804 C 6 5 4 1.412058804379 119.98990316 0.00000000 C 8 6 5 1.395059049749 119.47935835 0.00000000 H 1 2 3 1.133871306974 121.03569188 179.99453923 H 4 3 1 1.100815094371 118.01984343 0.00000000 H 5 4 3 1.103071399949 120.52930201 179.99614887 H 7 6 5 0.975910942647 108.81981312 0.00000000 H 8 6 5 1.099373822948 118.63544087 180.00554260 H 9 8 6 1.102507634685 119.84440448 180.01110412 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.308769991890 0.00000000 0.00000000 C 1 2 0 2.792521272227 124.98914172 0.00000000 C 3 1 2 2.668655461332 120.13119572 0.12479893 C 4 3 1 2.633099017485 120.47727515 180.01585862 C 5 4 3 2.674363537884 119.96328319 0.00000000 O 6 5 4 2.560017511410 122.41507264 179.98618804 C 6 5 4 2.668404425268 119.98990316 0.00000000 C 8 6 5 2.636279544674 119.47935835 0.00000000 H 1 2 3 2.142706241291 121.03569188 179.99453923 H 4 3 1 2.080239052447 118.01984343 0.00000000 H 5 4 3 2.084502852064 120.52930201 179.99614887 H 7 6 5 1.844204412700 108.81981312 0.00000000 H 8 6 5 2.077515444174 118.63544087 180.00554260 H 9 8 6 2.083437490111 119.84440448 180.01110412 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0C basis set group => 1 Atom 1O basis set group => 2 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 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 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 C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1O basis set group => 2 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 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 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 C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1O basis set group => 2 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 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 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 C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1O basis set group => 2 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 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 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 C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1O basis set group => 2 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 6O basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 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 ... 24541 Total number of primitive shell pairs ... 76719 Primitive shell pairs kept ... 45844 la=0 lb=0: 2115 shell pairs la=1 lb=0: 5478 shell pairs la=1 lb=1: 3549 shell pairs la=2 lb=0: 2802 shell pairs la=2 lb=1: 3612 shell pairs la=2 lb=2: 956 shell pairs la=3 lb=0: 1381 shell pairs la=3 lb=1: 1757 shell pairs la=3 lb=2: 894 shell pairs la=3 lb=3: 225 shell pairs la=4 lb=0: 529 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 = 39.15 MB left = 4056.85 MB needed = 10.93 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 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= 395.985170781959 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.597e-06 Time for diagonalization ... 0.083 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.038 sec Total time needed ... 0.125 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 ... 77204 Total number of batches ... 1213 Average number of points per batch ... 63 Average number of grid points per atom ... 5147 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 70.4 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 .... 395.9851707820 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 = 64.000182465 EX = -53.820074873 EC = -2.127395765 EX+EC = -55.947470638 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: 66.6 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 -420.8387484143810298 0.00e+00 1.47e-03 4.19e-02 2.65e-01 0.700 2.7 2 -420.9452455665468733 -1.06e-01 1.04e-03 2.62e-02 8.48e-02 0.700 3.0 ***Turning on AO-DIIS*** 3 -420.9789374115231340 -3.37e-02 6.22e-04 1.46e-02 2.49e-02 0.700 2.5 4 -421.0015299528319019 -2.26e-02 1.36e-03 3.13e-02 1.51e-02 0.000 2.5 5 -421.0528914613081497 -5.14e-02 2.45e-04 5.80e-03 6.80e-03 0.000 2.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -421.0533900084576544 -4.99e-04 1.22e-04 2.40e-03 1.59e-03 2.5 *** Restarting incremental Fock matrix formation *** 7 -421.0534231314388762 -3.31e-05 1.01e-04 2.50e-03 5.07e-04 3.1 8 -421.0534001187487547 2.30e-05 2.36e-05 5.30e-04 1.52e-03 2.6 9 -421.0534314459074494 -3.13e-05 2.12e-05 4.75e-04 1.52e-04 3.0 10 -421.0534303449329627 1.10e-06 5.40e-06 1.40e-04 2.76e-04 2.9 11 -421.0534320822760037 -1.74e-06 9.43e-06 2.16e-04 8.41e-05 2.9 12 -421.0534317456773579 3.37e-07 4.75e-06 1.02e-04 1.87e-04 3.0 13 -421.0534321876430113 -4.42e-07 2.89e-06 4.76e-05 1.47e-05 2.8 14 -421.0534321109528264 7.67e-08 1.52e-06 2.51e-05 2.41e-05 2.7 15 -421.0534321958793953 -8.49e-08 1.28e-06 2.47e-05 4.14e-06 2.6 16 -421.0534322518176396 -5.59e-08 1.22e-06 3.32e-05 5.55e-06 2.4 17 -421.0534322290914133 2.27e-08 1.69e-06 3.96e-05 9.77e-07 2.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -421.05343219826329 Eh -11457.44638 eV Components: Nuclear Repulsion : 395.98517078195948 Eh 10775.30430 eV Electronic Energy : -817.03860298022278 Eh -22232.75068 eV One Electron Energy: -1355.84349842227198 Eh -36894.37727 eV Two Electron Energy: 538.80489544204920 Eh 14661.62659 eV Virial components: Potential Energy : -840.17474724644080 Eh -22862.31717 eV Kinetic Energy : 419.12131504817745 Eh 11404.87079 eV Virial Ratio : 2.00460992338188 DFT components: N(Alpha) : 31.999999545681 electrons N(Beta) : 31.999999545681 electrons N(Total) : 63.999999091361 electrons E(X) : -55.302176921752 Eh E(C) : -2.139284928850 Eh E(XC) : -57.441461850601 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.2726e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9576e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6855e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5871e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.7680e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.1300e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.943545 -515.4801 1 2.0000 -18.873038 -513.5615 2 2.0000 -10.079245 -274.2702 3 2.0000 -10.069948 -274.0172 4 2.0000 -10.020561 -272.6733 5 2.0000 -10.017302 -272.5847 6 2.0000 -10.016831 -272.5718 7 2.0000 -10.011921 -272.4382 8 2.0000 -10.007672 -272.3226 9 2.0000 -1.023748 -27.8576 10 2.0000 -0.965738 -26.2791 11 2.0000 -0.809490 -22.0273 12 2.0000 -0.713567 -19.4171 13 2.0000 -0.712693 -19.3934 14 2.0000 -0.608646 -16.5621 15 2.0000 -0.590974 -16.0812 16 2.0000 -0.532526 -14.4908 17 2.0000 -0.519474 -14.1356 18 2.0000 -0.470952 -12.8152 19 2.0000 -0.435043 -11.8381 20 2.0000 -0.412375 -11.2213 21 2.0000 -0.400524 -10.8988 22 2.0000 -0.396715 -10.7952 23 2.0000 -0.394899 -10.7457 24 2.0000 -0.365024 -9.9328 25 2.0000 -0.361207 -9.8290 26 2.0000 -0.353422 -9.6171 27 2.0000 -0.318921 -8.6783 28 2.0000 -0.312110 -8.4929 29 2.0000 -0.252414 -6.8685 30 2.0000 -0.222864 -6.0644 31 2.0000 -0.216176 -5.8824 32 0.0000 -0.091932 -2.5016 33 0.0000 -0.058704 -1.5974 34 0.0000 -0.026373 -0.7177 35 0.0000 -0.004419 -0.1202 36 0.0000 0.001723 0.0469 37 0.0000 0.014000 0.3810 38 0.0000 0.026529 0.7219 39 0.0000 0.037910 1.0316 40 0.0000 0.053270 1.4496 41 0.0000 0.057068 1.5529 42 0.0000 0.064067 1.7434 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : 0.253483 1 O : -0.392905 2 C : -0.067905 3 C : -0.059097 4 C : -0.199461 5 C : 0.276579 6 O : -0.318303 7 C : -0.226976 8 C : -0.049641 9 H : 0.041384 10 H : 0.146808 11 H : 0.088621 12 H : 0.266734 13 H : 0.134958 14 H : 0.105722 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.147342 s : 3.147342 pz : 0.736659 p : 2.435425 px : 0.846632 py : 0.852134 dz2 : 0.009718 d : 0.152633 dxz : 0.028663 dyz : 0.017339 dx2y2 : 0.054112 dxy : 0.042800 f0 : 0.001029 f : 0.010003 f+1 : 0.000540 f-1 : 0.000546 f+2 : 0.000826 f-2 : 0.001731 f+3 : 0.001653 f-3 : 0.003678 g0 : 0.000025 g : 0.001115 g+1 : 0.000065 g-1 : 0.000094 g+2 : 0.000072 g-2 : 0.000071 g+3 : 0.000156 g-3 : 0.000013 g+4 : 0.000291 g-4 : 0.000330 1 O s : 3.772886 s : 3.772886 pz : 1.334454 p : 4.571252 px : 1.695207 py : 1.541592 dz2 : 0.004957 d : 0.044125 dxz : 0.005691 dyz : 0.009739 dx2y2 : 0.009563 dxy : 0.014174 f0 : 0.000331 f : 0.004259 f+1 : 0.000277 f-1 : 0.000465 f+2 : 0.000086 f-2 : 0.000731 f+3 : 0.001334 f-3 : 0.001036 g0 : 0.000025 g : 0.000384 g+1 : 0.000022 g-1 : 0.000042 g+2 : 0.000013 g-2 : 0.000052 g+3 : 0.000048 g-3 : 0.000005 g+4 : 0.000095 g-4 : 0.000081 2 C s : 3.338754 s : 3.338754 pz : 0.993913 p : 2.644991 px : 0.818902 py : 0.832176 dz2 : 0.004773 d : 0.072520 dxz : 0.015392 dyz : 0.024883 dx2y2 : 0.021149 dxy : 0.006324 f0 : 0.001709 f : 0.010954 f+1 : 0.000863 f-1 : 0.000873 f+2 : 0.000510 f-2 : 0.001097 f+3 : 0.002201 f-3 : 0.003701 g0 : 0.000025 g : 0.000685 g+1 : 0.000033 g-1 : 0.000045 g+2 : 0.000038 g-2 : 0.000045 g+3 : 0.000130 g-3 : 0.000004 g+4 : 0.000191 g-4 : 0.000176 3 C s : 3.206173 s : 3.206173 pz : 0.890875 p : 2.755947 px : 0.895426 py : 0.969646 dz2 : 0.005520 d : 0.087326 dxz : 0.023570 dyz : 0.011735 dx2y2 : 0.010256 dxy : 0.036245 f0 : 0.001117 f : 0.009052 f+1 : 0.000815 f-1 : 0.000976 f+2 : 0.001063 f-2 : 0.000604 f+3 : 0.001573 f-3 : 0.002905 g0 : 0.000022 g : 0.000599 g+1 : 0.000048 g-1 : 0.000029 g+2 : 0.000043 g-2 : 0.000038 g+3 : 0.000095 g-3 : 0.000003 g+4 : 0.000156 g-4 : 0.000165 4 C s : 3.239395 s : 3.239395 pz : 1.009391 p : 2.885975 px : 0.913459 py : 0.963125 dz2 : 0.007030 d : 0.064748 dxz : 0.016496 dyz : 0.008566 dx2y2 : 0.005789 dxy : 0.026867 f0 : 0.001332 f : 0.008756 f+1 : 0.000938 f-1 : 0.000969 f+2 : 0.000924 f-2 : 0.000584 f+3 : 0.001632 f-3 : 0.002376 g0 : 0.000021 g : 0.000587 g+1 : 0.000043 g-1 : 0.000030 g+2 : 0.000040 g-2 : 0.000036 g+3 : 0.000100 g-3 : 0.000002 g+4 : 0.000153 g-4 : 0.000162 5 C s : 3.174379 s : 3.174379 pz : 0.906512 p : 2.384049 px : 0.651209 py : 0.826328 dz2 : 0.007987 d : 0.149627 dxz : 0.045816 dyz : 0.024513 dx2y2 : 0.040970 dxy : 0.030341 f0 : 0.002086 f : 0.014370 f+1 : 0.000899 f-1 : 0.000907 f+2 : 0.002389 f-2 : 0.001010 f+3 : 0.001784 f-3 : 0.005294 g0 : 0.000034 g : 0.000996 g+1 : 0.000144 g-1 : 0.000046 g+2 : 0.000058 g-2 : 0.000060 g+3 : 0.000153 g-3 : 0.000004 g+4 : 0.000253 g-4 : 0.000245 6 O s : 3.713274 s : 3.713274 pz : 1.760452 p : 4.565357 px : 1.325873 py : 1.479033 dz2 : 0.004309 d : 0.036273 dxz : 0.009623 dyz : 0.001847 dx2y2 : 0.011474 dxy : 0.009020 f0 : 0.000429 f : 0.003114 f+1 : 0.000617 f-1 : 0.000315 f+2 : 0.000359 f-2 : 0.000037 f+3 : 0.000856 f-3 : 0.000502 g0 : 0.000021 g : 0.000285 g+1 : 0.000029 g-1 : 0.000004 g+2 : 0.000045 g-2 : 0.000009 g+3 : 0.000028 g-3 : 0.000002 g+4 : 0.000072 g-4 : 0.000076 7 C s : 3.220683 s : 3.220683 pz : 0.996139 p : 2.917860 px : 0.946862 py : 0.974858 dz2 : 0.005277 d : 0.079077 dxz : 0.018809 dyz : 0.010689 dx2y2 : 0.009883 dxy : 0.034418 f0 : 0.001269 f : 0.008762 f+1 : 0.000993 f-1 : 0.001068 f+2 : 0.000924 f-2 : 0.000554 f+3 : 0.001585 f-3 : 0.002369 g0 : 0.000021 g : 0.000596 g+1 : 0.000041 g-1 : 0.000028 g+2 : 0.000043 g-2 : 0.000041 g+3 : 0.000099 g-3 : 0.000004 g+4 : 0.000158 g-4 : 0.000161 8 C s : 3.185841 s : 3.185841 pz : 0.910822 p : 2.768748 px : 0.900811 py : 0.957115 dz2 : 0.004632 d : 0.085558 dxz : 0.023235 dyz : 0.011498 dx2y2 : 0.013246 dxy : 0.032947 f0 : 0.001174 f : 0.008906 f+1 : 0.000809 f-1 : 0.000933 f+2 : 0.001000 f-2 : 0.000661 f+3 : 0.001587 f-3 : 0.002743 g0 : 0.000021 g : 0.000589 g+1 : 0.000051 g-1 : 0.000031 g+2 : 0.000041 g-2 : 0.000035 g+3 : 0.000095 g-3 : 0.000001 g+4 : 0.000147 g-4 : 0.000166 9 H s : 0.920206 s : 0.920206 pz : 0.009143 p : 0.034450 px : 0.011353 py : 0.013954 dz2 : 0.000407 d : 0.003899 dxz : 0.000249 dyz : 0.000965 dx2y2 : 0.000788 dxy : 0.001491 f0 : 0.000002 f : 0.000061 f+1 : 0.000004 f-1 : 0.000017 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000040 f-3 : -0.000003 10 H s : 0.799672 s : 0.799672 pz : 0.014173 p : 0.048229 px : 0.018100 py : 0.015956 dz2 : 0.000656 d : 0.005209 dxz : 0.000427 dyz : 0.000840 dx2y2 : 0.001656 dxy : 0.001630 f0 : -0.000000 f : 0.000082 f+1 : 0.000010 f-1 : 0.000024 f+2 : 0.000000 f-2 : -0.000001 f+3 : 0.000055 f-3 : -0.000007 11 H s : 0.857930 s : 0.857930 pz : 0.018544 p : 0.048167 px : 0.012412 py : 0.017211 dz2 : 0.000687 d : 0.005199 dxz : 0.000335 dyz : 0.001039 dx2y2 : 0.001651 dxy : 0.001487 f0 : 0.000002 f : 0.000083 f+1 : 0.000007 f-1 : 0.000025 f+2 : 0.000000 f-2 : 0.000001 f+3 : 0.000053 f-3 : -0.000005 12 H s : 0.633895 s : 0.633895 pz : 0.037620 p : 0.089404 px : 0.020887 py : 0.030897 dz2 : 0.000569 d : 0.009635 dxz : 0.000808 dyz : 0.003607 dx2y2 : 0.003046 dxy : 0.001605 f0 : 0.000032 f : 0.000331 f+1 : 0.000016 f-1 : 0.000066 f+2 : 0.000024 f-2 : 0.000025 f+3 : 0.000110 f-3 : 0.000059 13 H s : 0.814273 s : 0.814273 pz : 0.016427 p : 0.045624 px : 0.011525 py : 0.017672 dz2 : 0.000680 d : 0.005063 dxz : 0.000418 dyz : 0.000886 dx2y2 : 0.001592 dxy : 0.001487 f0 : 0.000001 f : 0.000082 f+1 : 0.000010 f-1 : 0.000025 f+2 : 0.000000 f-2 : -0.000001 f+3 : 0.000054 f-3 : -0.000006 14 H s : 0.840659 s : 0.840659 pz : 0.016297 p : 0.048348 px : 0.014910 py : 0.017141 dz2 : 0.000659 d : 0.005190 dxz : 0.000338 dyz : 0.000960 dx2y2 : 0.001658 dxy : 0.001575 f0 : 0.000002 f : 0.000082 f+1 : 0.000008 f-1 : 0.000025 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000055 f-3 : -0.000007 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.241130 1 O : 0.252865 2 C : -0.117203 3 C : 0.111418 4 C : 0.095699 5 C : -0.246273 6 O : 0.603450 7 C : 0.102724 8 C : 0.099247 9 H : -0.073858 10 H : -0.060617 11 H : -0.073860 12 H : -0.320681 13 H : -0.067281 14 H : -0.064501 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.590807 s : 2.590807 pz : 0.656190 p : 2.630586 px : 0.983472 py : 0.990923 dz2 : 0.069107 d : 0.884793 dxz : 0.114209 dyz : 0.066238 dx2y2 : 0.359488 dxy : 0.275750 f0 : 0.006467 f : 0.123929 f+1 : 0.007445 f-1 : 0.010191 f+2 : 0.007735 f-2 : 0.015937 f+3 : 0.026805 f-3 : 0.049348 g0 : 0.000443 g : 0.011015 g+1 : 0.000878 g-1 : 0.001238 g+2 : 0.001172 g-2 : 0.001296 g+3 : 0.000780 g-3 : 0.000096 g+4 : 0.002193 g-4 : 0.002919 1 O s : 3.254443 s : 3.254443 pz : 1.225492 p : 4.317822 px : 1.562413 py : 1.529917 dz2 : 0.015645 d : 0.154455 dxz : 0.010175 dyz : 0.017079 dx2y2 : 0.061984 dxy : 0.049572 f0 : 0.001207 f : 0.018590 f+1 : 0.001237 f-1 : 0.001813 f+2 : 0.000201 f-2 : 0.002030 f+3 : 0.004753 f-3 : 0.007349 g0 : 0.000092 g : 0.001824 g+1 : 0.000072 g-1 : 0.000126 g+2 : 0.000100 g-2 : 0.000200 g+3 : 0.000136 g-3 : 0.000024 g+4 : 0.000519 g-4 : 0.000554 2 C s : 2.555741 s : 2.555741 pz : 0.819529 p : 2.814506 px : 0.990083 py : 1.004895 dz2 : 0.061606 d : 0.673546 dxz : 0.066372 dyz : 0.098442 dx2y2 : 0.239543 dxy : 0.207582 f0 : 0.004573 f : 0.070065 f+1 : 0.005098 f-1 : 0.004877 f+2 : 0.004758 f-2 : 0.009340 f+3 : 0.012509 f-3 : 0.028912 g0 : 0.000132 g : 0.003344 g+1 : 0.000255 g-1 : 0.000397 g+2 : 0.000400 g-2 : 0.000412 g+3 : 0.000273 g-3 : 0.000034 g+4 : 0.000775 g-4 : 0.000665 3 C s : 2.549271 s : 2.549271 pz : 0.737968 p : 2.728120 px : 1.002876 py : 0.987276 dz2 : 0.046556 d : 0.550676 dxz : 0.091383 dyz : 0.045110 dx2y2 : 0.163000 dxy : 0.204627 f0 : 0.002671 f : 0.057552 f+1 : 0.004699 f-1 : 0.004426 f+2 : 0.008687 f-2 : 0.004682 f+3 : 0.011832 f-3 : 0.020555 g0 : 0.000143 g : 0.002962 g+1 : 0.000427 g-1 : 0.000243 g+2 : 0.000389 g-2 : 0.000442 g+3 : 0.000148 g-3 : 0.000024 g+4 : 0.000529 g-4 : 0.000616 4 C s : 2.550895 s : 2.550895 pz : 0.816337 p : 2.777186 px : 0.995771 py : 0.965078 dz2 : 0.046504 d : 0.518034 dxz : 0.074779 dyz : 0.039810 dx2y2 : 0.153589 dxy : 0.203352 f0 : 0.002895 f : 0.055266 f+1 : 0.004742 f-1 : 0.004562 f+2 : 0.007257 f-2 : 0.004576 f+3 : 0.011913 f-3 : 0.019321 g0 : 0.000132 g : 0.002920 g+1 : 0.000365 g-1 : 0.000244 g+2 : 0.000374 g-2 : 0.000461 g+3 : 0.000160 g-3 : 0.000028 g+4 : 0.000456 g-4 : 0.000701 5 C s : 2.547924 s : 2.547924 pz : 0.766608 p : 2.650372 px : 0.848111 py : 1.035653 dz2 : 0.075377 d : 0.912348 dxz : 0.175860 dyz : 0.105255 dx2y2 : 0.285984 dxy : 0.269874 f0 : 0.007615 f : 0.127683 f+1 : 0.011739 f-1 : 0.005282 f+2 : 0.023239 f-2 : 0.009587 f+3 : 0.022678 f-3 : 0.047543 g0 : 0.000368 g : 0.007944 g+1 : 0.001585 g-1 : 0.000414 g+2 : 0.001100 g-2 : 0.000646 g+3 : 0.000670 g-3 : 0.000044 g+4 : 0.001612 g-4 : 0.001505 6 O s : 3.009010 s : 3.009010 pz : 1.490539 p : 4.172420 px : 1.290132 py : 1.391750 dz2 : 0.020779 d : 0.193241 dxz : 0.042669 dyz : 0.001811 dx2y2 : 0.058918 dxy : 0.069064 f0 : 0.002022 f : 0.020478 f+1 : 0.001722 f-1 : 0.001323 f+2 : 0.002805 f-2 : 0.000307 f+3 : 0.004843 f-3 : 0.007456 g0 : 0.000077 g : 0.001400 g+1 : 0.000200 g-1 : 0.000073 g+2 : 0.000204 g-2 : 0.000146 g+3 : 0.000215 g-3 : 0.000025 g+4 : 0.000045 g-4 : 0.000415 7 C s : 2.550667 s : 2.550667 pz : 0.806056 p : 2.773833 px : 0.997329 py : 0.970448 dz2 : 0.046818 d : 0.514637 dxz : 0.073075 dyz : 0.040515 dx2y2 : 0.153043 dxy : 0.201185 f0 : 0.002875 f : 0.055195 f+1 : 0.004762 f-1 : 0.004638 f+2 : 0.007456 f-2 : 0.004306 f+3 : 0.011972 f-3 : 0.019185 g0 : 0.000143 g : 0.002945 g+1 : 0.000354 g-1 : 0.000238 g+2 : 0.000373 g-2 : 0.000467 g+3 : 0.000166 g-3 : 0.000036 g+4 : 0.000509 g-4 : 0.000658 8 C s : 2.549581 s : 2.549581 pz : 0.749007 p : 2.736188 px : 1.003968 py : 0.983212 dz2 : 0.045096 d : 0.554575 dxz : 0.096717 dyz : 0.044079 dx2y2 : 0.165905 dxy : 0.202777 f0 : 0.002699 f : 0.057460 f+1 : 0.004644 f-1 : 0.004342 f+2 : 0.008359 f-2 : 0.004985 f+3 : 0.011778 f-3 : 0.020653 g0 : 0.000127 g : 0.002949 g+1 : 0.000441 g-1 : 0.000255 g+2 : 0.000397 g-2 : 0.000429 g+3 : 0.000147 g-3 : 0.000012 g+4 : 0.000464 g-4 : 0.000677 9 H s : 0.806031 s : 0.806031 pz : 0.039071 p : 0.211585 px : 0.055299 py : 0.117214 dz2 : 0.005736 d : 0.054830 dxz : 0.002067 dyz : 0.011758 dx2y2 : 0.017184 dxy : 0.018085 f0 : 0.000124 f : 0.001412 f+1 : 0.000053 f-1 : 0.000172 f+2 : 0.000140 f-2 : 0.000105 f+3 : 0.000378 f-3 : 0.000442 10 H s : 0.762909 s : 0.762909 pz : 0.056484 p : 0.233211 px : 0.077635 py : 0.099092 dz2 : 0.005633 d : 0.062813 dxz : 0.005510 dyz : 0.012531 dx2y2 : 0.021369 dxy : 0.017770 f0 : 0.000182 f : 0.001685 f+1 : 0.000085 f-1 : 0.000158 f+2 : 0.000064 f-2 : 0.000262 f+3 : 0.000371 f-3 : 0.000563 11 H s : 0.774025 s : 0.774025 pz : 0.068458 p : 0.234329 px : 0.065834 py : 0.100036 dz2 : 0.005715 d : 0.063807 dxz : 0.005046 dyz : 0.015096 dx2y2 : 0.020256 dxy : 0.017693 f0 : 0.000202 f : 0.001699 f+1 : 0.000075 f-1 : 0.000166 f+2 : 0.000101 f-2 : 0.000266 f+3 : 0.000344 f-3 : 0.000545 12 H s : 0.647133 s : 0.647133 pz : 0.131111 p : 0.475259 px : 0.103492 py : 0.240656 dz2 : 0.016872 d : 0.187601 dxz : 0.008496 dyz : 0.056209 dx2y2 : 0.060306 dxy : 0.045719 f0 : 0.001443 f : 0.010688 f+1 : 0.000334 f-1 : 0.001221 f+2 : 0.001399 f-2 : 0.001123 f+3 : 0.002126 f-3 : 0.003041 13 H s : 0.770961 s : 0.770961 pz : 0.065354 p : 0.230703 px : 0.067864 py : 0.097484 dz2 : 0.005562 d : 0.063897 dxz : 0.005913 dyz : 0.014098 dx2y2 : 0.020774 dxy : 0.017550 f0 : 0.000207 f : 0.001721 f+1 : 0.000081 f-1 : 0.000156 f+2 : 0.000072 f-2 : 0.000293 f+3 : 0.000358 f-3 : 0.000554 14 H s : 0.769947 s : 0.769947 pz : 0.060922 p : 0.230443 px : 0.068240 py : 0.101281 dz2 : 0.005705 d : 0.062437 dxz : 0.004620 dyz : 0.013540 dx2y2 : 0.020696 dxy : 0.017877 f0 : 0.000180 f : 0.001674 f+1 : 0.000077 f-1 : 0.000167 f+2 : 0.000093 f-2 : 0.000240 f+3 : 0.000357 f-3 : 0.000561 ***************************** * 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 5.7465 6.0000 0.2535 3.9934 3.9934 -0.0000 1 O 8.3929 8.0000 -0.3929 2.1100 2.1100 -0.0000 2 C 6.0679 6.0000 -0.0679 3.6100 3.6100 -0.0000 3 C 6.0591 6.0000 -0.0591 3.8313 3.8313 -0.0000 4 C 6.1995 6.0000 -0.1995 3.9253 3.9253 0.0000 5 C 5.7234 6.0000 0.2766 3.8260 3.8260 -0.0000 6 O 8.3183 8.0000 -0.3183 2.1550 2.1550 -0.0000 7 C 6.2270 6.0000 -0.2270 3.9034 3.9034 -0.0000 8 C 6.0496 6.0000 -0.0496 3.8769 3.8769 -0.0000 9 H 0.9586 1.0000 0.0414 1.0052 1.0052 -0.0000 10 H 0.8532 1.0000 0.1468 1.0011 1.0011 -0.0000 11 H 0.9114 1.0000 0.0886 1.0364 1.0364 0.0000 12 H 0.7333 1.0000 0.2667 1.0144 1.0144 -0.0000 13 H 0.8650 1.0000 0.1350 1.0294 1.0294 -0.0000 14 H 0.8943 1.0000 0.1057 1.0282 1.0282 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-O ) : 1.9663 B( 0-C , 2-C ) : 0.9959 B( 0-C , 9-H ) : 0.9839 B( 2-C , 3-C ) : 1.2574 B( 2-C , 8-C ) : 1.2671 B( 3-C , 4-C ) : 1.4370 B( 3-C , 10-H ) : 1.0058 B( 4-C , 5-C ) : 1.3262 B( 4-C , 11-H ) : 1.0240 B( 5-C , 6-O ) : 1.0977 B( 5-C , 7-C ) : 1.3037 B( 6-O , 12-H ) : 0.9593 B( 7-C , 8-C ) : 1.4388 B( 7-C , 13-H ) : 1.0202 B( 8-C , 14-H ) : 1.0198 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 49 sec Total time .... 49.408 sec Sum of individual times .... 47.267 sec ( 95.7%) SCF preparation .... 0.601 sec ( 1.2%) Fock matrix formation .... 41.733 sec ( 84.5%) Startup .... 0.085 sec ( 0.2% of F) Split-RI-J .... 26.775 sec ( 64.2% of F) XC integration .... 16.494 sec ( 39.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.344 sec ( 8.2% of XC) Density eval. .... 5.458 sec ( 33.1% of XC) XC-Functional eval. .... 0.128 sec ( 0.8% of XC) XC-Potential eval. .... 8.378 sec ( 50.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.409 sec ( 0.8%) Total Energy calculation .... 0.163 sec ( 0.3%) Population analysis .... 0.223 sec ( 0.5%) Orbital Transformation .... 0.469 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.564 sec ( 3.2%) SOSCF solution .... 2.103 sec ( 4.3%) Finished LeanSCF after 49.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 83.1 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 ... ( -0.2487, -0.1327, -0.0031) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.2 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 14.5 sec) DFT XC-terms ... done ( 24.9 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 ( 0.2 sec) Recalculating density on grid ... done ( 0.6 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 4.8 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 45.6 sec) Property integrals calculated in 45.7 sec Maximum memory used throughout the entire PROPINT-calculation: 174.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -421.053432198263 ------------------------- -------------------- ************************************************************ * 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 ... -0.248659 -0.132732 -0.003071 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 = 1.1515e-01 ( 1.1 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.7370e-03 ( 1.5 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.6213e-05 ( 1.5 sec 3/ 3 done) CP-SCF equations solved in 4.1 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 104.3 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 ... -0.248659 -0.132732 -0.003071 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 : -421.0534321982632946 Eh Basis : AO X Y Z Electronic contribution: -0.560666831 -0.669992539 0.016999709 Nuclear contribution : 2.004661789 0.829513128 0.040484010 ----------------------------------------- Total Dipole Moment : 1.443994958 0.159520589 0.057483719 ----------------------------------------- Magnitude (a.u.) : 1.453916310 Magnitude (Debye) : 3.695561568 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.167043 0.032855 0.027455 Rotational constants in MHz : 5007.827747 984.956392 823.072067 Dipole components along the rotational axes: x,y,z [a.u.] : -1.453915 0.001105 -0.001708 x,y,z [Debye]: -3.695558 0.002808 -0.004342 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.4 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) : 261.758 8.235 1.898 7.208 253.570 -2.392 1.958 -2.306 211.285 Paramagnetic contribution to the shielding tensor (ppm): -315.024 32.055 -10.455 37.813 -306.673 12.647 -10.859 12.365 -140.328 Total shielding tensor (ppm): -53.266 40.290 -8.558 45.022 -53.104 10.255 -8.901 10.058 70.957 Diagonalized sT*s matrix: sDSO 265.206 211.043 250.364 iso= 242.204 sPSO -275.790 -139.011 -347.225 iso= -254.009 --------------- --------------- --------------- Total -10.584 72.032 -96.861 iso= -11.804 Orientation: X 0.6919960 0.0467723 -0.7203845 Y 0.7217669 -0.0640834 0.6891632 Z -0.0139310 -0.9968479 -0.0781042 -------------- Nucleus 1O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 409.221 9.116 0.672 14.564 412.729 -1.227 0.351 -1.479 382.898 Paramagnetic contribution to the shielding tensor (ppm): -968.378 -271.289 -27.902 -210.153 -1047.876 56.243 -31.342 54.034 -23.251 Total shielding tensor (ppm): -559.157 -262.173 -27.230 -195.589 -635.147 55.017 -30.991 52.556 359.647 Diagonalized sT*s matrix: sDSO 382.787 399.140 422.922 iso= 401.616 sPSO -18.284 -769.074 -1252.148 iso= -679.835 --------------- --------------- --------------- Total 364.503 -369.934 -829.225 iso= -278.219 Orientation: X -0.0455995 -0.7806913 -0.6232510 Y 0.0618402 0.6204974 -0.7817665 Z 0.9970439 -0.0741901 0.0199837 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 265.715 1.552 1.067 1.437 261.785 -1.190 1.068 -1.164 241.412 Paramagnetic contribution to the shielding tensor (ppm): -297.348 -11.965 -9.572 -6.101 -255.067 10.500 -9.983 10.051 -82.546 Total shielding tensor (ppm): -31.633 -10.412 -8.504 -4.664 6.718 9.310 -8.915 8.887 158.866 Diagonalized sT*s matrix: sDSO 261.392 266.231 241.289 iso= 256.304 sPSO -254.464 -299.053 -81.444 iso= -211.654 --------------- --------------- --------------- Total 6.928 -32.822 159.845 iso= 44.650 Orientation: X -0.2809122 0.9585320 -0.0480070 Y 0.9570131 0.2835289 0.0611337 Z -0.0722100 0.0287701 0.9969744 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.282 -6.063 1.705 -2.736 257.497 -1.104 1.487 -1.291 241.748 Paramagnetic contribution to the shielding tensor (ppm): -262.994 -28.303 -7.625 -23.620 -301.481 13.348 -7.849 13.155 -68.632 Total shielding tensor (ppm): 6.288 -34.366 -5.921 -26.356 -43.984 12.244 -6.362 11.864 173.117 Diagonalized sT*s matrix: sDSO 270.865 256.064 241.598 iso= 256.176 sPSO -251.855 -313.811 -67.441 iso= -211.036 --------------- --------------- --------------- Total 19.010 -57.746 174.156 iso= 45.140 Orientation: X -0.9440718 0.3263040 -0.0474783 Y 0.3232723 0.9442879 0.0617690 Z -0.0649887 -0.0429660 0.9969606 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.475 3.203 1.136 3.310 262.756 -1.200 1.114 -1.136 240.831 Paramagnetic contribution to the shielding tensor (ppm): -227.221 28.808 -8.152 28.708 -264.559 11.878 -8.134 11.800 -96.252 Total shielding tensor (ppm): 41.254 32.011 -7.016 32.018 -1.803 10.679 -7.020 10.664 144.579 Diagonalized sT*s matrix: sDSO 261.436 269.917 240.707 iso= 257.354 sPSO -281.275 -211.628 -95.129 iso= -196.011 --------------- --------------- --------------- Total -19.838 58.289 145.578 iso= 61.343 Orientation: X -0.4696287 0.8815516 -0.0481210 Y 0.8794924 0.4718988 0.0616823 Z -0.0770844 0.0133543 0.9969351 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 263.524 0.969 1.226 -0.136 256.824 -1.240 1.322 -1.149 237.016 Paramagnetic contribution to the shielding tensor (ppm): -337.071 6.087 -10.434 -0.695 -256.446 7.891 -10.084 8.187 -129.495 Total shielding tensor (ppm): -73.547 7.056 -9.207 -0.830 0.377 6.651 -8.762 7.038 107.521 Diagonalized sT*s matrix: sDSO 257.035 263.448 236.881 iso= 252.454 sPSO -257.121 -337.390 -128.502 iso= -241.004 --------------- --------------- --------------- Total -0.086 -73.942 108.379 iso= 11.450 Orientation: X 0.1023582 0.9935496 -0.0488050 Y 0.9931354 -0.0992770 0.0618567 Z -0.0566125 0.0548015 0.9968911 -------------- Nucleus 6O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 405.660 -4.327 1.644 -14.159 392.960 -1.656 2.290 -1.176 377.269 Paramagnetic contribution to the shielding tensor (ppm): -194.765 16.201 -2.211 20.730 -271.048 7.253 -2.511 7.092 -170.204 Total shielding tensor (ppm): 210.895 11.873 -0.567 6.571 121.913 5.597 -0.222 5.916 207.065 Diagonalized sT*s matrix: sDSO 395.269 377.087 403.534 iso= 391.963 sPSO -274.680 -169.646 -191.690 iso= -212.005 --------------- --------------- --------------- Total 120.588 207.441 211.844 iso= 179.958 Orientation: X 0.1095945 -0.0507256 0.9926812 Y -0.9917190 0.0616885 0.1126406 Z 0.0669508 0.9968056 0.0435449 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.890 -4.513 1.648 -5.934 263.862 -1.730 1.700 -1.680 240.724 Paramagnetic contribution to the shielding tensor (ppm): -238.905 -25.044 -5.986 -24.262 -267.581 10.304 -5.980 10.310 -83.413 Total shielding tensor (ppm): 29.986 -29.557 -4.337 -30.196 -3.719 8.574 -4.280 8.630 157.311 Diagonalized sT*s matrix: sDSO 260.628 272.310 240.538 iso= 257.825 sPSO -281.941 -225.472 -82.486 iso= -196.633 --------------- --------------- --------------- Total -21.313 46.839 158.053 iso= 61.193 Orientation: X 0.4901897 -0.8702978 -0.0479153 Y 0.8710790 0.4872181 0.0619670 Z -0.0305845 -0.0721136 0.9969274 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.467 4.977 1.103 3.279 258.718 -1.110 1.174 -0.948 238.340 Paramagnetic contribution to the shielding tensor (ppm): -270.013 32.062 -11.456 18.892 -301.716 14.999 -10.495 15.593 -75.977 Total shielding tensor (ppm): -2.546 37.038 -10.353 22.172 -42.997 13.889 -9.321 14.645 162.363 Diagonalized sT*s matrix: sDSO 269.102 257.198 238.225 iso= 254.842 sPSO -257.765 -315.438 -74.503 iso= -215.902 --------------- --------------- --------------- Total 11.338 -58.241 163.723 iso= 38.940 Orientation: X 0.9440245 -0.3264189 -0.0476287 Y 0.3289540 0.9423075 0.0620151 Z 0.0246380 -0.0742114 0.9969381 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.730 -5.334 1.193 -5.476 36.194 -1.819 1.188 -1.801 12.259 Paramagnetic contribution to the shielding tensor (ppm): -6.530 7.032 -1.079 3.900 -14.557 1.551 -0.862 1.692 6.346 Total shielding tensor (ppm): 23.200 1.698 0.114 -1.576 21.638 -0.268 0.327 -0.109 18.605 Diagonalized sT*s matrix: sDSO 12.085 37.027 29.071 iso= 26.061 sPSO 6.497 -15.377 -5.860 iso= -4.913 --------------- --------------- --------------- Total 18.583 21.650 23.211 iso= 21.148 Orientation: X -0.0483197 -0.0667142 -0.9966014 Y 0.0624370 0.9956139 -0.0696753 Z 0.9968785 -0.0655915 -0.0439423 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.495 4.808 -0.149 6.021 36.377 -0.126 -0.210 -0.193 29.374 Paramagnetic contribution to the shielding tensor (ppm): -6.067 -6.024 0.546 -7.020 -13.478 -0.124 0.590 -0.062 -9.645 Total shielding tensor (ppm): 26.428 -1.216 0.398 -0.999 22.898 -0.250 0.380 -0.255 19.729 Diagonalized sT*s matrix: sDSO 29.374 39.006 29.866 iso= 32.749 sPSO -9.679 -16.421 -3.091 iso= -9.730 --------------- --------------- --------------- Total 19.695 22.586 26.775 iso= 23.019 Orientation: X -0.0473993 0.2831133 -0.9579145 Y 0.0622920 0.9579636 0.2800455 Z 0.9969318 -0.0463964 -0.0630425 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.150 -5.918 0.564 -6.257 39.048 -0.979 0.586 -0.947 28.144 Paramagnetic contribution to the shielding tensor (ppm): -5.087 7.817 -0.418 7.745 -13.779 0.820 -0.415 0.808 -6.547 Total shielding tensor (ppm): 27.063 1.899 0.146 1.488 25.269 -0.158 0.171 -0.138 21.597 Diagonalized sT*s matrix: sDSO 28.057 42.678 28.606 iso= 33.114 sPSO -6.477 -18.412 -0.524 iso= -8.471 --------------- --------------- --------------- Total 21.580 24.266 28.083 iso= 24.643 Orientation: X -0.0480414 -0.5164595 -0.8549629 Y 0.0621513 0.8527470 -0.5186133 Z 0.9969098 -0.0780519 -0.0088686 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.762 -8.161 1.255 -8.628 38.553 -1.793 1.286 -1.777 16.289 Paramagnetic contribution to the shielding tensor (ppm): -3.502 3.455 -0.528 5.524 -7.023 0.881 -0.667 0.787 2.993 Total shielding tensor (ppm): 28.260 -4.706 0.727 -3.104 31.530 -0.912 0.618 -0.990 19.283 Diagonalized sT*s matrix: sDSO 16.118 26.109 44.377 iso= 28.868 sPSO 3.074 -0.446 -10.159 iso= -2.511 --------------- --------------- --------------- Total 19.192 25.663 34.217 iso= 26.357 Orientation: X -0.0474012 -0.8394556 0.5413571 Y 0.0618475 -0.5433929 -0.8371971 Z 0.9969594 -0.0062026 0.0776757 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.626 6.423 0.129 6.732 38.724 -0.789 0.110 -0.805 20.778 Paramagnetic contribution to the shielding tensor (ppm): -5.254 -8.177 0.233 -8.265 -13.647 0.468 0.241 0.475 0.370 Total shielding tensor (ppm): 26.372 -1.755 0.362 -1.533 25.077 -0.321 0.351 -0.330 21.148 Diagonalized sT*s matrix: sDSO 20.723 42.602 27.804 iso= 30.376 sPSO 0.387 -18.642 -0.277 iso= -6.177 --------------- --------------- --------------- Total 21.110 23.960 27.527 iso= 24.199 Orientation: X -0.0481775 -0.5670577 0.8222679 Y 0.0617924 -0.8233391 -0.5641759 Z 0.9969256 0.0236293 0.0747063 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.430 -5.307 0.638 -6.570 38.528 -1.147 0.704 -1.068 25.199 Paramagnetic contribution to the shielding tensor (ppm): -5.371 6.933 -0.513 7.401 -15.168 1.059 -0.528 1.019 -3.838 Total shielding tensor (ppm): 26.059 1.627 0.125 0.832 23.360 -0.088 0.177 -0.049 21.361 Diagonalized sT*s matrix: sDSO 25.099 41.722 28.336 iso= 31.719 sPSO -3.750 -18.828 -1.799 iso= -8.126 --------------- --------------- --------------- Total 21.349 22.894 26.538 iso= 23.593 Orientation: X -0.0484972 -0.3651574 -0.9296817 Y 0.0635731 0.9277612 -0.3677194 Z 0.9967981 -0.0769361 -0.0217796 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C -11.804 -127.585 1 O -278.219 -826.510 2 C 44.650 172.792 3 C 45.140 193.524 4 C 61.343 126.353 5 C 11.450 145.393 6 O 179.958 47.829 7 C 61.193 145.290 8 C 38.940 187.174 9 H 21.148 3.094 10 H 23.019 5.635 11 H 24.643 5.160 12 H 26.357 11.790 13 H 24.199 4.992 14 H 23.593 4.416 NMR shielding tensor and spin rotation calculation done in 1.4 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 ... 107.606 sec (= 1.793 min) Startup calculation ... 2.833 sec (= 0.047 min) 2.6 % SCF iterations ... 50.883 sec (= 0.848 min) 47.3 % Property integrals ... 46.491 sec (= 0.775 min) 43.2 % SCF Response ... 5.145 sec (= 0.086 min) 4.8 % Property calculations ... 2.253 sec (= 0.038 min) 2.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 48 seconds 312 msec