***************** * 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 11:50:45 2026 * Host name: algochem-pc1 * Process ID: 18346 * Working dir.: /home/kilian/NMRProject/Vanilla/Benzaldehyd *********************************** *************************************** 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 2.930846 1.238858 -0.500156 C 2.324808 0.186714 -0.388446 C 0.864306 0.071582 -0.144482 C 0.265356 -1.198621 -0.032167 C -1.112765 -1.309004 0.198142 C -1.893715 -0.147326 0.316410 C -1.299883 1.124331 0.204973 C 0.074678 1.235288 -0.024772 H 2.859307 -0.809543 -0.467104 H 0.891261 -2.101314 -0.127313 H -1.581591 -2.300786 0.285990 H -2.976429 -0.231994 0.497292 H -1.919245 2.029414 0.299024 H 0.573067 2.212399 -0.117394 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 5.538496 2.341102 -0.945158 1 C 6.0000 0 12.011 4.393250 0.352838 -0.734057 2 C 6.0000 0 12.011 1.633302 0.135270 -0.273031 3 C 6.0000 0 12.011 0.501450 -2.265065 -0.060787 4 C 6.0000 0 12.011 -2.102821 -2.473659 0.374434 5 C 6.0000 0 12.011 -3.578603 -0.278406 0.597928 6 C 6.0000 0 12.011 -2.456423 2.124678 0.387343 7 C 6.0000 0 12.011 0.141121 2.334356 -0.046812 8 H 1.0000 0 1.008 5.403307 -1.529815 -0.882699 9 H 1.0000 0 1.008 1.684239 -3.970908 -0.240587 10 H 1.0000 0 1.008 -2.988774 -4.347855 0.540443 11 H 1.0000 0 1.008 -5.624636 -0.438405 0.939746 12 H 1.0000 0 1.008 -3.626847 3.835037 0.565073 13 H 1.0000 0 1.008 1.082940 4.180828 -0.221843 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.219331037200 0.00000000 0.00000000 C 2 1 0 1.485207023524 124.79882444 0.00000000 C 3 2 1 1.408819159060 120.07007522 179.97721911 C 4 3 2 1.401586291604 120.14118364 179.99587253 C 5 4 3 1.404765460142 119.69141391 0.00000000 C 6 5 4 1.407894234253 120.38352614 0.00000000 C 7 6 5 1.398038684585 119.96015500 0.00000000 H 2 1 3 1.133315610064 121.18243009 179.98797910 H 4 3 2 1.102571758477 119.33645045 0.00000000 H 5 4 3 1.100521069723 120.19618349 179.99753264 H 6 5 4 1.100979824495 119.79795130 179.99771689 H 7 6 5 1.100740711764 119.90672734 180.00545584 H 8 7 6 1.100779876508 121.96719650 180.00040920 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.304201726899 0.00000000 0.00000000 C 2 1 0 2.806634526636 124.79882444 0.00000000 C 3 2 1 2.662282382844 120.07007522 179.97721911 C 4 3 2 2.648614244189 120.14118364 179.99587253 C 5 4 3 2.654622002060 119.69141391 0.00000000 C 6 5 4 2.660534528264 120.38352614 0.00000000 C 7 6 5 2.641910238492 119.96015500 0.00000000 H 2 1 3 2.141656126318 121.18243009 179.98797910 H 4 3 2 2.083558666517 119.33645045 0.00000000 H 5 4 3 2.079683426386 120.19618349 179.99753264 H 6 5 4 2.080550347267 119.79795130 179.99771689 H 7 6 5 2.080098489691 119.90672734 180.00545584 H 8 7 6 2.080172500333 121.96719650 180.00040920 --------------------- 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 7C basis set group => 2 Atom 8H basis set group => 3 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 --------------------------------- 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 7C basis set group => 2 Atom 8H basis set group => 3 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 --------------------------------- 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 7C basis set group => 2 Atom 8H basis set group => 3 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 ---------------------------------- 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 7C basis set group => 2 Atom 8H basis set group => 3 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 --------------------------------- 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 7C basis set group => 2 Atom 8H basis set group => 3 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 ************************************************************ * 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 ... 14 Number of basis functions ... 774 Number of shells ... 226 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 ... 3439 # of shells in Aux-J ... 783 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3439 # of shells in Aux-JK ... 783 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 3439 # of shells in Aux-C ... 783 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 226 => 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 ... 25651 Shell pairs after pre-screening ... 21511 Total number of primitive shell pairs ... 64693 Primitive shell pairs kept ... 40557 la=0 lb=0: 1870 shell pairs la=1 lb=0: 4816 shell pairs la=1 lb=1: 3095 shell pairs la=2 lb=0: 2469 shell pairs la=2 lb=1: 3164 shell pairs la=2 lb=2: 836 shell pairs la=3 lb=0: 1223 shell pairs la=3 lb=1: 1543 shell pairs la=3 lb=2: 780 shell pairs la=3 lb=3: 197 shell pairs la=4 lb=0: 457 shell pairs la=4 lb=1: 578 shell pairs la=4 lb=2: 305 shell pairs la=4 lb=3: 146 shell pairs la=4 lb=4: 32 shell pairs Checking whether 4 symmetric matrices of dimension 774 fit in memory :Max Core in MB = 4096.00 MB in use = 35.19 MB left = 4060.81 MB needed = 9.15 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 318.792813136162 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.287e-06 Time for diagonalization ... 0.098 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.049 sec Total time needed ... 0.152 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 ... 70971 Total number of batches ... 1116 Average number of points per batch ... 63 Average number of grid points per atom ... 5069 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 61.6 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 .... 3439 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 56 Basis Dimension Dim .... 774 Nuclear Repulsion ENuc .... 318.7928131362 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 ( 0.2 sec) promolecular density results # of electrons = 55.998018397 EX = -45.638720355 EC = -1.842714693 EX+EC = -47.481435048 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.5 sec Maximum memory used throughout the entire GUESS-calculation: 58.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -345.6029962659517309 0.00e+00 1.32e-03 4.03e-02 2.57e-01 0.700 3.1 2 -345.6914557031873869 -8.85e-02 8.91e-04 2.54e-02 7.35e-02 0.700 3.1 ***Turning on AO-DIIS*** 3 -345.7193270574791200 -2.79e-02 5.28e-04 1.35e-02 2.53e-02 0.700 3.0 4 -345.7384077556735633 -1.91e-02 1.20e-03 2.81e-02 1.63e-02 0.000 3.0 5 -345.7815493843019681 -4.31e-02 1.79e-04 3.84e-03 5.84e-03 0.000 3.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -345.7819338579719783 -3.84e-04 8.98e-05 2.14e-03 1.90e-03 3.0 *** Restarting incremental Fock matrix formation *** 7 -345.7819554647374503 -2.16e-05 7.52e-05 2.49e-03 3.33e-04 2.9 8 -345.7819463830066411 9.08e-06 1.85e-05 5.54e-04 8.42e-04 2.5 9 -345.7819593557458688 -1.30e-05 1.85e-05 5.41e-04 1.88e-04 2.4 10 -345.7819579539671508 1.40e-06 6.98e-06 1.88e-04 2.95e-04 2.3 11 -345.7819600291022084 -2.08e-06 6.24e-06 1.76e-04 6.48e-05 2.2 12 -345.7819597478073206 2.81e-07 3.50e-06 8.52e-05 1.32e-04 2.2 13 -345.7819601184268663 -3.71e-07 1.58e-06 3.14e-05 9.94e-06 2.1 14 -345.7819599456738047 1.73e-07 1.18e-06 2.76e-05 1.60e-05 2.0 15 -345.7819601152228302 -1.70e-07 1.84e-06 4.73e-05 2.38e-06 2.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -345.78196029194174 Eh -9409.20549 eV Components: Nuclear Repulsion : 318.79281313616167 Eh 8674.79346 eV Electronic Energy : -664.57477342810341 Eh -18083.99896 eV One Electron Energy: -1098.45578425730673 Eh -29890.50149 eV Two Electron Energy: 433.88101082920332 Eh 11806.50254 eV Virial components: Potential Energy : -689.84887213293223 Eh -18771.74215 eV Kinetic Energy : 344.06691184099049 Eh 9362.53665 eV Virial Ratio : 2.00498463639463 DFT components: N(Alpha) : 28.000055256635 electrons N(Beta) : 28.000055256635 electrons N(Total) : 56.000110513271 electrons E(X) : -46.969484137888 Eh E(C) : -1.851548833413 Eh E(XC) : -48.821032971301 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.6955e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7254e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8356e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9000e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3774e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0785e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.881743 -513.7983 1 2.0000 -10.077067 -274.2109 2 2.0000 -10.019825 -272.6533 3 2.0000 -10.019073 -272.6328 4 2.0000 -10.015606 -272.5385 5 2.0000 -10.014937 -272.5203 6 2.0000 -10.014448 -272.5070 7 2.0000 -10.013890 -272.4918 8 2.0000 -0.974494 -26.5173 9 2.0000 -0.811722 -22.0881 10 2.0000 -0.719730 -19.5849 11 2.0000 -0.707778 -19.2596 12 2.0000 -0.606196 -16.4954 13 2.0000 -0.574374 -15.6295 14 2.0000 -0.530746 -14.4423 15 2.0000 -0.482425 -13.1274 16 2.0000 -0.444614 -12.0986 17 2.0000 -0.423581 -11.5262 18 2.0000 -0.402115 -10.9421 19 2.0000 -0.396834 -10.7984 20 2.0000 -0.384744 -10.4694 21 2.0000 -0.374590 -10.1931 22 2.0000 -0.336689 -9.1618 23 2.0000 -0.334795 -9.1102 24 2.0000 -0.321877 -8.7587 25 2.0000 -0.251208 -6.8357 26 2.0000 -0.248096 -6.7510 27 2.0000 -0.222561 -6.0562 28 0.0000 -0.102384 -2.7860 29 0.0000 -0.057176 -1.5558 30 0.0000 -0.011925 -0.3245 31 0.0000 -0.007271 -0.1978 32 0.0000 0.006502 0.1769 33 0.0000 0.018806 0.5117 34 0.0000 0.032014 0.8711 35 0.0000 0.041076 1.1177 36 0.0000 0.046235 1.2581 37 0.0000 0.055139 1.5004 38 0.0000 0.069053 1.8790 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.378354 1 C : 0.261044 2 C : -0.044329 3 C : -0.078580 4 C : -0.140874 5 C : -0.088387 6 C : -0.126614 7 C : -0.063222 8 H : 0.044722 9 H : 0.111063 10 H : 0.115046 11 H : 0.123557 12 H : 0.112858 13 H : 0.152069 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.772835 s : 3.772835 pz : 1.326941 p : 4.556553 px : 1.716939 py : 1.512673 dz2 : 0.005115 d : 0.044296 dxz : 0.004273 dyz : 0.011279 dx2y2 : 0.010144 dxy : 0.013484 f0 : 0.000331 f : 0.004282 f+1 : 0.000211 f-1 : 0.000530 f+2 : 0.000220 f-2 : 0.000641 f+3 : 0.001385 f-3 : 0.000965 g0 : 0.000027 g : 0.000388 g+1 : 0.000016 g-1 : 0.000048 g+2 : 0.000019 g-2 : 0.000046 g+3 : 0.000055 g-3 : 0.000003 g+4 : 0.000082 g-4 : 0.000093 1 C s : 3.147261 s : 3.147261 pz : 0.728679 p : 2.428510 px : 0.866592 py : 0.833239 dz2 : 0.011149 d : 0.152130 dxz : 0.022767 dyz : 0.020411 dx2y2 : 0.051136 dxy : 0.046666 f0 : 0.000946 f : 0.009936 f+1 : 0.000574 f-1 : 0.000618 f+2 : 0.001036 f-2 : 0.001526 f+3 : 0.001343 f-3 : 0.003893 g0 : 0.000035 g : 0.001120 g+1 : 0.000046 g-1 : 0.000098 g+2 : 0.000074 g-2 : 0.000076 g+3 : 0.000170 g-3 : 0.000016 g+4 : 0.000321 g-4 : 0.000284 2 C s : 3.328584 s : 3.328584 pz : 0.961344 p : 2.624142 px : 0.836450 py : 0.826348 dz2 : 0.005074 d : 0.080059 dxz : 0.014216 dyz : 0.025570 dx2y2 : 0.027764 dxy : 0.007435 f0 : 0.001558 f : 0.010857 f+1 : 0.000952 f-1 : 0.000826 f+2 : 0.000563 f-2 : 0.001217 f+3 : 0.002226 f-3 : 0.003516 g0 : 0.000026 g : 0.000686 g+1 : 0.000031 g-1 : 0.000047 g+2 : 0.000040 g-2 : 0.000045 g+3 : 0.000123 g-3 : 0.000013 g+4 : 0.000185 g-4 : 0.000175 3 C s : 3.197767 s : 3.197767 pz : 0.919575 p : 2.792027 px : 0.917053 py : 0.955399 dz2 : 0.006306 d : 0.079335 dxz : 0.018184 dyz : 0.012960 dx2y2 : 0.011597 dxy : 0.030289 f0 : 0.001074 f : 0.008866 f+1 : 0.000906 f-1 : 0.000919 f+2 : 0.001066 f-2 : 0.000615 f+3 : 0.001674 f-3 : 0.002613 g0 : 0.000025 g : 0.000585 g+1 : 0.000035 g-1 : 0.000034 g+2 : 0.000048 g-2 : 0.000033 g+3 : 0.000092 g-3 : 0.000013 g+4 : 0.000154 g-4 : 0.000150 4 C s : 3.202135 s : 3.202135 pz : 0.946546 p : 2.852847 px : 0.917105 py : 0.989196 dz2 : 0.006584 d : 0.076483 dxz : 0.018488 dyz : 0.010575 dx2y2 : 0.017697 dxy : 0.023140 f0 : 0.001107 f : 0.008813 f+1 : 0.000965 f-1 : 0.000913 f+2 : 0.000839 f-2 : 0.000757 f+3 : 0.001570 f-3 : 0.002661 g0 : 0.000024 g : 0.000595 g+1 : 0.000036 g-1 : 0.000031 g+2 : 0.000045 g-2 : 0.000038 g+3 : 0.000096 g-3 : 0.000013 g+4 : 0.000142 g-4 : 0.000170 5 C s : 3.209533 s : 3.209533 pz : 0.918779 p : 2.798352 px : 1.007895 py : 0.871678 dz2 : 0.005448 d : 0.071242 dxz : 0.007801 dyz : 0.023314 dx2y2 : 0.020941 dxy : 0.013738 f0 : 0.001154 f : 0.008672 f+1 : 0.000854 f-1 : 0.000804 f+2 : 0.000441 f-2 : 0.001172 f+3 : 0.001556 f-3 : 0.002691 g0 : 0.000023 g : 0.000587 g+1 : 0.000027 g-1 : 0.000046 g+2 : 0.000030 g-2 : 0.000044 g+3 : 0.000096 g-3 : 0.000008 g+4 : 0.000168 g-4 : 0.000145 6 C s : 3.200531 s : 3.200531 pz : 0.940307 p : 2.842685 px : 0.928330 py : 0.974047 dz2 : 0.006383 d : 0.073984 dxz : 0.014379 dyz : 0.012625 dx2y2 : 0.012918 dxy : 0.027680 f0 : 0.001098 f : 0.008817 f+1 : 0.000964 f-1 : 0.000883 f+2 : 0.001045 f-2 : 0.000552 f+3 : 0.001603 f-3 : 0.002672 g0 : 0.000024 g : 0.000597 g+1 : 0.000034 g-1 : 0.000033 g+2 : 0.000050 g-2 : 0.000033 g+3 : 0.000095 g-3 : 0.000014 g+4 : 0.000158 g-4 : 0.000155 7 C s : 3.215981 s : 3.215981 pz : 0.898200 p : 2.757220 px : 0.878281 py : 0.980739 dz2 : 0.006251 d : 0.080487 dxz : 0.019300 dyz : 0.010957 dx2y2 : 0.012577 dxy : 0.031401 f0 : 0.001031 f : 0.008941 f+1 : 0.000891 f-1 : 0.000931 f+2 : 0.000841 f-2 : 0.000838 f+3 : 0.001632 f-3 : 0.002778 g0 : 0.000025 g : 0.000594 g+1 : 0.000038 g-1 : 0.000030 g+2 : 0.000044 g-2 : 0.000040 g+3 : 0.000093 g-3 : 0.000013 g+4 : 0.000141 g-4 : 0.000170 8 H s : 0.916457 s : 0.916457 pz : 0.008912 p : 0.034805 px : 0.012095 py : 0.013799 dz2 : 0.000403 d : 0.003954 dxz : 0.000321 dyz : 0.000918 dx2y2 : 0.000858 dxy : 0.001454 f0 : 0.000001 f : 0.000061 f+1 : 0.000005 f-1 : 0.000016 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000044 f-3 : -0.000007 9 H s : 0.835816 s : 0.835816 pz : 0.016380 p : 0.047866 px : 0.015686 py : 0.015800 dz2 : 0.000658 d : 0.005173 dxz : 0.000428 dyz : 0.000877 dx2y2 : 0.001615 dxy : 0.001596 f0 : 0.000002 f : 0.000082 f+1 : 0.000010 f-1 : 0.000021 f+2 : 0.000000 f-2 : 0.000001 f+3 : 0.000050 f-3 : -0.000003 10 H s : 0.833467 s : 0.833467 pz : 0.016859 p : 0.046404 px : 0.011774 py : 0.017771 dz2 : 0.000661 d : 0.005002 dxz : 0.000273 dyz : 0.001038 dx2y2 : 0.001525 dxy : 0.001506 f0 : 0.000002 f : 0.000080 f+1 : 0.000006 f-1 : 0.000026 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000051 f-3 : -0.000005 11 H s : 0.825808 s : 0.825808 pz : 0.016430 p : 0.045496 px : 0.019033 py : 0.010033 dz2 : 0.000680 d : 0.005060 dxz : 0.001265 dyz : 0.000083 dx2y2 : 0.001499 dxy : 0.001534 f0 : 0.000005 f : 0.000080 f+1 : 0.000025 f-1 : -0.000000 f+2 : 0.000007 f-2 : -0.000000 f+3 : 0.000048 f-3 : -0.000005 12 H s : 0.835269 s : 0.835269 pz : 0.016531 p : 0.046727 px : 0.013304 py : 0.016892 dz2 : 0.000668 d : 0.005066 dxz : 0.000451 dyz : 0.000874 dx2y2 : 0.001537 dxy : 0.001535 f0 : 0.000002 f : 0.000080 f+1 : 0.000010 f-1 : 0.000021 f+2 : 0.000000 f-2 : 0.000001 f+3 : 0.000052 f-3 : -0.000005 13 H s : 0.794847 s : 0.794847 pz : 0.014246 p : 0.047760 px : 0.016663 py : 0.016852 dz2 : 0.000664 d : 0.005242 dxz : 0.000351 dyz : 0.000960 dx2y2 : 0.001688 dxy : 0.001578 f0 : 0.000001 f : 0.000082 f+1 : 0.000007 f-1 : 0.000025 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000054 f-3 : -0.000007 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.264724 1 C : -0.229789 2 C : -0.107298 3 C : 0.099292 4 C : 0.086140 5 C : 0.095519 6 C : 0.089821 7 C : 0.113168 8 H : -0.072506 9 H : -0.066711 10 H : -0.070997 11 H : -0.069026 12 H : -0.070035 13 H : -0.062302 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.253478 s : 3.253478 pz : 1.219638 p : 4.306867 px : 1.561194 py : 1.526035 dz2 : 0.015693 d : 0.154400 dxz : 0.008464 dyz : 0.019474 dx2y2 : 0.059324 dxy : 0.051445 f0 : 0.001212 f : 0.018684 f+1 : 0.000988 f-1 : 0.002040 f+2 : 0.000560 f-2 : 0.001901 f+3 : 0.004596 f-3 : 0.007388 g0 : 0.000097 g : 0.001846 g+1 : 0.000058 g-1 : 0.000143 g+2 : 0.000114 g-2 : 0.000179 g+3 : 0.000168 g-3 : 0.000027 g+4 : 0.000600 g-4 : 0.000462 1 C s : 2.592140 s : 2.592140 pz : 0.656576 p : 2.625090 px : 0.969224 py : 0.999290 dz2 : 0.073306 d : 0.877807 dxz : 0.098665 dyz : 0.079499 dx2y2 : 0.331328 dxy : 0.295010 f0 : 0.006639 f : 0.123694 f+1 : 0.006412 f-1 : 0.011418 f+2 : 0.009991 f-2 : 0.014323 f+3 : 0.025312 f-3 : 0.049600 g0 : 0.000568 g : 0.011058 g+1 : 0.000625 g-1 : 0.001352 g+2 : 0.001099 g-2 : 0.001264 g+3 : 0.000930 g-3 : 0.000200 g+4 : 0.002714 g-4 : 0.002305 2 C s : 2.557875 s : 2.557875 pz : 0.802953 p : 2.800876 px : 0.984027 py : 1.013896 dz2 : 0.061400 d : 0.675265 dxz : 0.066214 dyz : 0.105682 dx2y2 : 0.239435 dxy : 0.202533 f0 : 0.004494 f : 0.069944 f+1 : 0.004930 f-1 : 0.005194 f+2 : 0.004830 f-2 : 0.009958 f+3 : 0.013209 f-3 : 0.027329 g0 : 0.000149 g : 0.003338 g+1 : 0.000229 g-1 : 0.000418 g+2 : 0.000375 g-2 : 0.000397 g+3 : 0.000285 g-3 : 0.000083 g+4 : 0.000746 g-4 : 0.000655 3 C s : 2.550815 s : 2.550815 pz : 0.760460 p : 2.744242 px : 0.997364 py : 0.986418 dz2 : 0.048792 d : 0.545907 dxz : 0.078192 dyz : 0.052451 dx2y2 : 0.155461 dxy : 0.211011 f0 : 0.002796 f : 0.056838 f+1 : 0.004646 f-1 : 0.004453 f+2 : 0.008497 f-2 : 0.004484 f+3 : 0.012292 f-3 : 0.019669 g0 : 0.000186 g : 0.002907 g+1 : 0.000300 g-1 : 0.000286 g+2 : 0.000375 g-2 : 0.000396 g+3 : 0.000182 g-3 : 0.000080 g+4 : 0.000590 g-4 : 0.000512 4 C s : 2.555309 s : 2.555309 pz : 0.782318 p : 2.761609 px : 0.992720 py : 0.986572 dz2 : 0.047009 d : 0.538532 dxz : 0.081046 dyz : 0.040687 dx2y2 : 0.177384 dxy : 0.192405 f0 : 0.002756 f : 0.055539 f+1 : 0.004575 f-1 : 0.004430 f+2 : 0.006542 f-2 : 0.005739 f+3 : 0.011754 f-3 : 0.019743 g0 : 0.000180 g : 0.002871 g+1 : 0.000303 g-1 : 0.000260 g+2 : 0.000395 g-2 : 0.000379 g+3 : 0.000178 g-3 : 0.000084 g+4 : 0.000362 g-4 : 0.000731 5 C s : 2.557667 s : 2.557667 pz : 0.760099 p : 2.744116 px : 0.977064 py : 1.006952 dz2 : 0.044130 d : 0.544482 dxz : 0.028479 dyz : 0.102034 dx2y2 : 0.217660 dxy : 0.152179 f0 : 0.003016 f : 0.055375 f+1 : 0.003640 f-1 : 0.004821 f+2 : 0.003251 f-2 : 0.009267 f+3 : 0.011597 f-3 : 0.019783 g0 : 0.000138 g : 0.002841 g+1 : 0.000223 g-1 : 0.000412 g+2 : 0.000368 g-2 : 0.000381 g+3 : 0.000194 g-3 : 0.000040 g+4 : 0.000706 g-4 : 0.000380 6 C s : 2.555426 s : 2.555426 pz : 0.777790 p : 2.758159 px : 0.992942 py : 0.987426 dz2 : 0.046613 d : 0.538187 dxz : 0.070624 dyz : 0.050464 dx2y2 : 0.157552 dxy : 0.212934 f0 : 0.002761 f : 0.055538 f+1 : 0.004557 f-1 : 0.004385 f+2 : 0.008067 f-2 : 0.004165 f+3 : 0.011826 f-3 : 0.019777 g0 : 0.000178 g : 0.002868 g+1 : 0.000281 g-1 : 0.000281 g+2 : 0.000383 g-2 : 0.000388 g+3 : 0.000176 g-3 : 0.000085 g+4 : 0.000565 g-4 : 0.000531 7 C s : 2.550504 s : 2.550504 pz : 0.748522 p : 2.735750 px : 1.000654 py : 0.986575 dz2 : 0.048617 d : 0.540898 dxz : 0.084801 dyz : 0.041890 dx2y2 : 0.169609 dxy : 0.195981 f0 : 0.002830 f : 0.056766 f+1 : 0.004729 f-1 : 0.004354 f+2 : 0.006595 f-2 : 0.006234 f+3 : 0.011964 f-3 : 0.020059 g0 : 0.000186 g : 0.002914 g+1 : 0.000321 g-1 : 0.000254 g+2 : 0.000376 g-2 : 0.000393 g+3 : 0.000184 g-3 : 0.000090 g+4 : 0.000397 g-4 : 0.000712 8 H s : 0.805059 s : 0.805059 pz : 0.038199 p : 0.211201 px : 0.061427 py : 0.111574 dz2 : 0.005709 d : 0.054833 dxz : 0.002872 dyz : 0.010925 dx2y2 : 0.017416 dxy : 0.017911 f0 : 0.000125 f : 0.001413 f+1 : 0.000063 f-1 : 0.000160 f+2 : 0.000104 f-2 : 0.000139 f+3 : 0.000374 f-3 : 0.000448 9 H s : 0.770936 s : 0.770936 pz : 0.061971 p : 0.231587 px : 0.074260 py : 0.095356 dz2 : 0.005724 d : 0.062511 dxz : 0.006135 dyz : 0.012291 dx2y2 : 0.021139 dxy : 0.017223 f0 : 0.000181 f : 0.001677 f+1 : 0.000091 f-1 : 0.000155 f+2 : 0.000054 f-2 : 0.000284 f+3 : 0.000366 f-3 : 0.000547 10 H s : 0.776104 s : 0.776104 pz : 0.063556 p : 0.230458 px : 0.062129 py : 0.104772 dz2 : 0.005679 d : 0.062746 dxz : 0.003633 dyz : 0.015282 dx2y2 : 0.019585 dxy : 0.018567 f0 : 0.000189 f : 0.001689 f+1 : 0.000066 f-1 : 0.000178 f+2 : 0.000141 f-2 : 0.000204 f+3 : 0.000368 f-3 : 0.000543 11 H s : 0.775780 s : 0.775780 pz : 0.062643 p : 0.229080 px : 0.116408 py : 0.050028 dz2 : 0.006116 d : 0.062487 dxz : 0.017823 dyz : 0.000781 dx2y2 : 0.016615 dxy : 0.021152 f0 : 0.000166 f : 0.001680 f+1 : 0.000239 f-1 : 0.000029 f+2 : 0.000309 f-2 : 0.000052 f+3 : 0.000357 f-3 : 0.000528 12 H s : 0.775962 s : 0.775962 pz : 0.062647 p : 0.229722 px : 0.071481 py : 0.095594 dz2 : 0.005704 d : 0.062666 dxz : 0.006131 dyz : 0.012634 dx2y2 : 0.020884 dxy : 0.017313 f0 : 0.000186 f : 0.001685 f+1 : 0.000090 f-1 : 0.000155 f+2 : 0.000056 f-2 : 0.000287 f+3 : 0.000368 f-3 : 0.000543 13 H s : 0.764081 s : 0.764081 pz : 0.057747 p : 0.233632 px : 0.071729 py : 0.104155 dz2 : 0.005782 d : 0.062902 dxz : 0.004174 dyz : 0.014141 dx2y2 : 0.020520 dxy : 0.018286 f0 : 0.000179 f : 0.001687 f+1 : 0.000071 f-1 : 0.000179 f+2 : 0.000119 f-2 : 0.000217 f+3 : 0.000368 f-3 : 0.000554 ***************************** * 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 8.3784 8.0000 -0.3784 2.1204 2.1204 0.0000 1 C 5.7390 6.0000 0.2610 3.9792 3.9792 0.0000 2 C 6.0443 6.0000 -0.0443 3.6461 3.6461 0.0000 3 C 6.0786 6.0000 -0.0786 3.8862 3.8862 0.0000 4 C 6.1409 6.0000 -0.1409 3.9377 3.9377 0.0000 5 C 6.0884 6.0000 -0.0884 3.8689 3.8689 -0.0000 6 C 6.1266 6.0000 -0.1266 3.9098 3.9098 -0.0000 7 C 6.0632 6.0000 -0.0632 3.8114 3.8114 -0.0000 8 H 0.9553 1.0000 0.0447 1.0040 1.0040 0.0000 9 H 0.8889 1.0000 0.1111 1.0197 1.0197 0.0000 10 H 0.8850 1.0000 0.1150 1.0161 1.0161 0.0000 11 H 0.8764 1.0000 0.1236 1.0129 1.0129 -0.0000 12 H 0.8871 1.0000 0.1129 1.0231 1.0231 -0.0000 13 H 0.8479 1.0000 0.1521 1.0004 1.0004 -0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.9831 B( 1-C , 2-C ) : 0.9817 B( 1-C , 8-H ) : 0.9818 B( 2-C , 3-C ) : 1.2933 B( 2-C , 7-C ) : 1.2741 B( 3-C , 4-C ) : 1.4046 B( 3-C , 9-H ) : 1.0150 B( 4-C , 5-C ) : 1.3701 B( 4-C , 10-H ) : 1.0135 B( 5-C , 6-C ) : 1.3439 B( 5-C , 11-H ) : 1.0129 B( 6-C , 7-C ) : 1.4106 B( 6-C , 12-H ) : 1.0162 B( 7-C , 13-H ) : 1.0059 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 41 sec Total time .... 41.381 sec Sum of individual times .... 39.686 sec ( 95.9%) SCF preparation .... 0.568 sec ( 1.4%) Fock matrix formation .... 35.053 sec ( 84.7%) Startup .... 0.058 sec ( 0.2% of F) Split-RI-J .... 21.584 sec ( 61.6% of F) XC integration .... 14.791 sec ( 42.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.080 sec ( 7.3% of XC) Density eval. .... 4.219 sec ( 28.5% of XC) XC-Functional eval. .... 0.117 sec ( 0.8% of XC) XC-Potential eval. .... 7.473 sec ( 50.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.313 sec ( 0.8%) Total Energy calculation .... 0.126 sec ( 0.3%) Population analysis .... 0.159 sec ( 0.4%) Orbital Transformation .... 0.433 sec ( 1.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.661 sec ( 4.0%) SOSCF solution .... 1.372 sec ( 3.3%) Finished LeanSCF after 41.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 73.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 14 Number of basis functions ... 774 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 ( 14 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.6301, 0.3234, -0.1081) 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 ( 12.2 sec) DFT XC-terms ... done ( 22.6 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 28 NV= 746 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 ( 0.5 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 3.7 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 39.7 sec) Property integrals calculated in 39.8 sec Maximum memory used throughout the entire PROPINT-calculation: 151.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -345.781960291942 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 14 Number of basis functions ... 774 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 ... 0.630086 0.323446 -0.108109 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 42 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 ... 774 Dimension of the CPSCF-problem ... 20888 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 = 1.0131e-01 ( 0.7 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.4694e-03 ( 1.2 sec 0/ 3 done) ITERATION 2: ||err||_max = 1.8538e-05 ( 1.3 sec 3/ 3 done) CP-SCF equations solved in 3.2 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 91.4 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 14 Number of basis functions ... 774 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 ... 0.630086 0.323446 -0.108109 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 ( 14 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 : -345.7819602919417434 Eh Basis : AO X Y Z Electronic contribution: 2.748807879 1.327189159 -0.470676939 Nuclear contribution : -3.858951481 -2.075203535 0.663069835 ----------------------------------------- Total Dipole Moment : -1.110143602 -0.748014375 0.192392896 ----------------------------------------- Magnitude (a.u.) : 1.352390236 Magnitude (Debye) : 3.437502797 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.172144 0.051553 0.039672 Rotational constants in MHz : 5160.752785 1545.532266 1189.348489 Dipole components along the rotational axes: x,y,z [a.u.] : -1.281361 0.432519 0.000225 x,y,z [Debye]: -3.256962 1.099375 0.000573 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.2 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) : 406.094 8.739 -3.813 13.356 414.403 -2.538 -3.871 -1.779 384.375 Paramagnetic contribution to the shielding tensor (ppm): -932.667 -270.528 154.990 -202.251 -1134.287 45.189 154.484 56.775 -43.791 Total shielding tensor (ppm): -526.573 -261.790 151.177 -188.895 -719.883 42.651 150.614 54.996 340.585 Diagonalized sT*s matrix: sDSO 383.713 398.732 422.427 iso= 401.624 sPSO -17.513 -790.042 -1303.189 iso= -703.581 --------------- --------------- --------------- Total 366.200 -391.310 -880.762 iso= -301.957 Orientation: X 0.1633424 0.8253174 0.5405279 Y 0.0104731 -0.5493061 0.8355556 Z 0.9865138 -0.1308207 -0.0983686 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 258.890 8.191 -7.596 7.563 255.394 -1.689 -7.588 -1.795 214.994 Paramagnetic contribution to the shielding tensor (ppm): -321.812 29.790 29.265 35.690 -304.804 -4.258 29.261 -3.238 -148.755 Total shielding tensor (ppm): -62.923 37.981 21.669 43.253 -49.410 -5.948 21.674 -5.033 66.239 Diagonalized sT*s matrix: sDSO 264.993 213.714 250.571 iso= 243.093 sPSO -281.134 -143.924 -350.313 iso= -258.457 --------------- --------------- --------------- Total -16.141 69.790 -99.742 iso= -15.364 Orientation: X 0.6031764 -0.1643506 -0.7804916 Y 0.7900490 -0.0112890 0.6129397 Z -0.1095480 -0.9863374 0.1230358 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 263.106 1.404 -4.214 1.435 261.528 -0.474 -4.234 -0.464 238.559 Paramagnetic contribution to the shielding tensor (ppm): -305.397 -9.742 37.861 -8.750 -258.469 3.259 37.886 3.381 -84.541 Total shielding tensor (ppm): -42.291 -8.339 33.647 -7.315 3.059 2.785 33.652 2.917 154.018 Diagonalized sT*s matrix: sDSO 261.109 264.233 237.850 iso= 254.398 sPSO -256.788 -313.409 -78.209 iso= -216.135 --------------- --------------- --------------- Total 4.321 -49.176 159.641 iso= 38.262 Orientation: X 0.1655596 0.9724589 0.1640541 Y -0.9860376 0.1662429 0.0096530 Z -0.0178856 -0.1633616 0.9864041 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.116 5.289 -4.650 2.336 260.184 -0.605 -4.636 -1.089 239.268 Paramagnetic contribution to the shielding tensor (ppm): -271.551 39.210 32.766 23.648 -294.072 -1.726 32.936 -4.304 -77.585 Total shielding tensor (ppm): -5.435 44.500 28.116 25.985 -33.889 -2.331 28.300 -5.393 161.683 Diagonalized sT*s matrix: sDSO 268.685 258.397 238.486 iso= 255.189 sPSO -256.317 -314.740 -72.151 iso= -214.403 --------------- --------------- --------------- Total 12.368 -56.343 166.334 iso= 40.786 Orientation: X 0.8995345 0.4048999 0.1639932 Y 0.4089339 -0.9125102 0.0099094 Z -0.1536578 -0.0581485 0.9864117 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 266.449 -3.433 -4.797 -4.895 263.166 0.558 -4.795 0.308 238.195 Paramagnetic contribution to the shielding tensor (ppm): -245.927 -31.943 29.526 -33.240 -307.555 7.901 29.560 7.695 -75.231 Total shielding tensor (ppm): 20.522 -35.376 24.729 -38.135 -44.389 8.458 24.765 8.003 162.964 Diagonalized sT*s matrix: sDSO 269.816 260.593 237.401 iso= 255.937 sPSO -235.740 -322.732 -70.239 iso= -209.571 --------------- --------------- --------------- Total 34.075 -62.139 167.161 iso= 46.366 Orientation: X 0.8686617 -0.4674665 0.1640180 Y -0.4753106 -0.8797623 0.0099054 Z -0.1396664 0.0865639 0.9864076 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 258.982 -0.427 -3.750 -0.661 269.638 -0.220 -3.713 -0.243 237.029 Paramagnetic contribution to the shielding tensor (ppm): -322.340 -6.019 41.801 -7.744 -243.271 2.997 41.804 2.682 -78.282 Total shielding tensor (ppm): -63.359 -6.446 38.051 -8.405 26.367 2.776 38.092 2.439 158.746 Diagonalized sT*s matrix: sDSO 269.665 259.574 236.409 iso= 255.216 sPSO -242.741 -329.848 -71.305 iso= -214.631 --------------- --------------- --------------- Total 26.924 -70.274 165.104 iso= 40.585 Orientation: X 0.0578885 0.9847327 0.1641657 Y -0.9983230 0.0570651 0.0097310 Z 0.0002143 -0.1644537 0.9863848 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 265.284 4.521 -4.522 4.842 264.181 -1.060 -4.547 -0.969 239.141 Paramagnetic contribution to the shielding tensor (ppm): -256.841 36.981 30.575 39.486 -297.367 -4.314 30.568 -3.929 -75.839 Total shielding tensor (ppm): 8.443 41.502 26.053 44.328 -33.186 -5.374 26.021 -4.898 163.302 Diagonalized sT*s matrix: sDSO 269.957 260.274 238.375 iso= 256.202 sPSO -237.644 -321.609 -70.794 iso= -210.016 --------------- --------------- --------------- Total 32.313 -61.335 167.581 iso= 46.186 Orientation: X 0.7959438 0.5827269 0.1640208 Y 0.5893751 -0.8077994 0.0098579 Z -0.1382404 -0.0888234 0.9864076 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.061 -4.782 -4.668 -0.839 257.669 -0.026 -4.717 0.614 241.490 Paramagnetic contribution to the shielding tensor (ppm): -252.913 -24.577 31.827 -18.389 -306.132 5.484 31.768 6.527 -68.334 Total shielding tensor (ppm): 16.148 -29.358 27.158 -19.228 -48.463 5.457 27.051 7.141 173.156 Diagonalized sT*s matrix: sDSO 270.459 257.049 240.711 iso= 256.073 sPSO -251.250 -313.143 -62.986 iso= -209.126 --------------- --------------- --------------- Total 19.209 -56.093 177.725 iso= 46.947 Orientation: X 0.9648770 -0.2052458 0.1639711 Y -0.2096534 -0.9777261 0.0098528 Z -0.1582965 0.0438839 0.9864159 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.381 -5.770 -2.740 -5.999 35.226 0.772 -2.739 0.736 13.992 Paramagnetic contribution to the shielding tensor (ppm): -7.569 7.539 2.003 4.550 -13.790 -0.560 2.043 -1.055 4.628 Total shielding tensor (ppm): 22.812 1.769 -0.736 -1.449 21.436 0.212 -0.696 -0.320 18.620 Diagonalized sT*s matrix: sDSO 13.544 36.847 29.208 iso= 26.533 sPSO 4.957 -15.426 -6.261 iso= -5.577 --------------- --------------- --------------- Total 18.501 21.420 22.947 iso= 20.956 Orientation: X 0.1636282 -0.1455160 -0.9757310 Y 0.0093311 0.9892455 -0.1459667 Z 0.9864780 0.0147796 0.1632263 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.305 -5.895 -1.119 -7.137 37.670 1.063 -1.113 0.860 25.400 Paramagnetic contribution to the shielding tensor (ppm): -6.917 8.029 0.391 8.359 -13.933 -1.293 0.391 -1.243 -4.138 Total shielding tensor (ppm): 25.388 2.135 -0.728 1.223 23.738 -0.229 -0.722 -0.383 21.262 Diagonalized sT*s matrix: sDSO 25.223 42.129 28.023 iso= 31.792 sPSO -4.085 -19.427 -1.476 iso= -8.329 --------------- --------------- --------------- Total 21.138 22.702 26.547 iso= 23.463 Orientation: X 0.1642323 0.5213135 0.8374127 Y 0.0100753 -0.8497821 0.5270379 Z 0.9863702 -0.0781195 -0.1448140 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.683 6.404 -1.616 6.320 40.204 -1.249 -1.620 -1.260 20.630 Paramagnetic contribution to the shielding tensor (ppm): -3.546 -7.694 0.694 -7.827 -16.184 1.463 0.702 1.441 0.045 Total shielding tensor (ppm): 26.137 -1.290 -0.922 -1.507 24.020 0.214 -0.918 0.181 20.675 Diagonalized sT*s matrix: sDSO 20.348 43.345 26.824 iso= 30.172 sPSO 0.176 -20.002 0.141 iso= -6.562 --------------- --------------- --------------- Total 20.524 23.343 26.964 iso= 23.610 Orientation: X 0.1641357 -0.4231083 0.8910886 Y 0.0100365 -0.9025768 -0.4304119 Z 0.9863867 0.0795894 -0.1438986 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 42.366 1.162 -3.972 1.277 26.637 -0.292 -3.969 -0.271 19.215 Paramagnetic contribution to the shielding tensor (ppm): -19.404 -1.445 3.574 -1.698 0.446 0.298 3.577 0.254 1.423 Total shielding tensor (ppm): 22.962 -0.283 -0.399 -0.421 27.083 0.006 -0.392 -0.017 20.638 Diagonalized sT*s matrix: sDSO 18.552 43.121 26.545 iso= 29.406 sPSO 2.020 -20.123 0.568 iso= -5.845 --------------- --------------- --------------- Total 20.572 22.998 27.113 iso= 23.561 Orientation: X 0.1647310 0.9825641 -0.0862064 Y 0.0097795 0.0857690 0.9962670 Z 0.9862901 -0.1649591 0.0045199 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.928 -7.663 -1.732 -7.598 37.837 1.098 -1.737 1.117 21.341 Paramagnetic contribution to the shielding tensor (ppm): -6.130 9.161 0.818 9.321 -13.247 -1.426 0.823 -1.407 -0.788 Total shielding tensor (ppm): 25.799 1.498 -0.913 1.723 24.590 -0.328 -0.914 -0.290 20.552 Diagonalized sT*s matrix: sDSO 21.063 43.220 26.824 iso= 30.369 sPSO -0.665 -19.723 0.224 iso= -6.722 --------------- --------------- --------------- Total 20.398 23.497 27.047 iso= 23.647 Orientation: X 0.1639877 0.5470845 0.8208572 Y 0.0096895 -0.8329754 0.5532252 Z 0.9864148 -0.0827685 -0.1418987 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.258 4.317 -0.557 5.654 37.623 -1.031 -0.565 -0.813 28.273 Paramagnetic contribution to the shielding tensor (ppm): -5.030 -5.467 -0.561 -6.694 -14.809 1.168 -0.555 0.971 -8.643 Total shielding tensor (ppm): 26.228 -1.149 -1.118 -1.040 22.814 0.138 -1.120 0.159 19.629 Diagonalized sT*s matrix: sDSO 28.171 39.819 29.164 iso= 32.385 sPSO -8.726 -17.317 -2.440 iso= -9.494 --------------- --------------- --------------- Total 19.444 22.502 26.724 iso= 22.890 Orientation: X 0.1642862 -0.2675449 0.9494366 Y 0.0100510 -0.9620105 -0.2728273 Z 0.9863615 0.0543646 -0.1553559 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 O -301.957 -868.208 1 C -15.364 -126.567 2 C 38.262 182.068 3 C 40.786 188.322 4 C 46.366 181.193 5 C 40.585 186.779 6 C 46.186 182.092 7 C 46.947 196.167 8 H 20.956 2.986 9 H 23.463 4.627 10 H 23.610 5.031 11 H 23.561 5.328 12 H 23.647 5.100 13 H 22.890 5.751 NMR shielding tensor and spin rotation calculation done in 1.3 sec Maximum memory used throughout the entire PROP-calculation: 69.2 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 4. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 93.141 sec (= 1.552 min) Startup calculation ... 3.045 sec (= 0.051 min) 3.3 % SCF iterations ... 43.269 sec (= 0.721 min) 46.5 % Property integrals ... 40.536 sec (= 0.676 min) 43.5 % SCF Response ... 4.233 sec (= 0.071 min) 4.5 % Property calculations ... 2.057 sec (= 0.034 min) 2.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 33 seconds 862 msec