***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 13:45:32 2026 * Host name: algochem-pc1 * Process ID: 54833 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,11} *********************************** *************************************** 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 -1.035002 0.948265 -0.040349 C 0.303733 1.371281 -0.012440 C 1.338483 0.422672 0.027947 C 1.035210 -0.948418 0.040357 C -0.303661 -1.371038 0.012438 C -1.338657 -0.422717 -0.027950 H -1.846826 1.691330 -0.071919 H 0.542139 2.446011 -0.022122 H 2.388149 0.754313 0.049822 H 1.846954 -1.691431 0.071923 H -0.542289 -2.445787 0.022114 H -2.388234 -0.754482 -0.049821 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -1.955870 1.791961 -0.076249 1 C 6.0000 0 12.011 0.573972 2.591346 -0.023508 2 C 6.0000 0 12.011 2.529366 0.798734 0.052812 3 C 6.0000 0 12.011 1.956263 -1.792250 0.076264 4 C 6.0000 0 12.011 -0.573836 -2.590886 0.023504 5 C 6.0000 0 12.011 -2.529695 -0.798819 -0.052818 6 H 1.0000 0 1.008 -3.489995 3.196151 -0.135907 7 H 1.0000 0 1.008 1.024494 4.622291 -0.041805 8 H 1.0000 0 1.008 4.512948 1.425445 0.094150 9 H 1.0000 0 1.008 3.490237 -3.196341 0.135915 10 H 1.0000 0 1.008 -1.024778 -4.621868 0.041789 11 H 1.0000 0 1.008 -4.513108 -1.425764 -0.094148 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.404255264815 0.00000000 0.00000000 C 2 1 0 1.404349567291 119.96893176 0.00000000 C 3 2 1 1.404284981309 120.04242253 0.00000000 C 4 3 2 1.404265889923 119.97156261 0.00000000 C 1 2 3 1.404261990709 120.00482157 0.00000000 H 1 2 3 1.100999757539 120.01401750 179.99407101 H 2 1 3 1.100897695002 120.02352046 180.00537525 H 3 2 1 1.101028146807 119.97063153 179.99950751 H 4 3 2 1.100905560010 119.99815208 179.99399654 H 5 4 3 1.100964286597 120.01750761 179.99827319 H 6 1 2 1.100980578755 120.01067204 179.99951283 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.653657872618 0.00000000 0.00000000 C 2 1 0 2.653836078471 119.96893176 0.00000000 C 3 2 1 2.653714028652 120.04242253 0.00000000 C 4 3 2 2.653677951162 119.97156261 0.00000000 C 1 2 3 2.653670582715 120.00482157 0.00000000 H 1 2 3 2.080588015262 120.01401750 179.99407101 H 2 1 3 2.080395145018 120.02352046 180.00537525 H 3 2 1 2.080641663205 119.97063153 179.99950751 H 4 3 2 2.080410007730 119.99815208 179.99399654 H 5 4 3 2.080520984895 120.01750761 179.99827319 H 6 1 2 2.080551772612 120.01067204 179.99951283 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 2 Atom 7H basis set group => 2 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 12 Number of basis functions ... 630 Number of shells ... 186 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 ... 2778 # of shells in Aux-J ... 642 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 2778 # of shells in Aux-JK ... 642 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 2778 # of shells in Aux-C ... 642 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 186 => 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 ... 17391 Shell pairs after pre-screening ... 15650 Total number of primitive shell pairs ... 43713 Primitive shell pairs kept ... 30176 la=0 lb=0: 1404 shell pairs la=1 lb=0: 3530 shell pairs la=1 lb=1: 2221 shell pairs la=2 lb=0: 1818 shell pairs la=2 lb=1: 2276 shell pairs la=2 lb=2: 614 shell pairs la=3 lb=0: 912 shell pairs la=3 lb=1: 1122 shell pairs la=3 lb=2: 562 shell pairs la=3 lb=3: 144 shell pairs la=4 lb=0: 318 shell pairs la=4 lb=1: 396 shell pairs la=4 lb=2: 210 shell pairs la=4 lb=3: 102 shell pairs la=4 lb=4: 21 shell pairs Checking whether 4 symmetric matrices of dimension 630 fit in memory :Max Core in MB = 4096.00 MB in use = 27.49 MB left = 4068.51 MB needed = 6.07 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.854816377019 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.206e-06 Time for diagonalization ... 0.034 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.015 sec Total time needed ... 0.050 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 ... 58418 Total number of batches ... 918 Average number of points per batch ... 63 Average number of grid points per atom ... 4868 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 45.4 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 .... 2778 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 42 Basis Dimension Dim .... 630 Nuclear Repulsion ENuc .... 201.8548163770 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 = 41.997970543 EX = -32.392001680 EC = -1.364037827 EX+EC = -33.756039507 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.0 sec Maximum memory used throughout the entire GUESS-calculation: 43.5 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 -232.2525787683458418 0.00e+00 1.11e-03 1.43e-02 1.35e-01 0.700 1.3 2 -232.3176961930064692 -6.51e-02 7.70e-04 8.11e-03 6.67e-02 0.700 1.3 ***Turning on AO-DIIS*** 3 -232.3423489748819009 -2.47e-02 4.94e-04 6.62e-03 2.32e-02 0.700 1.1 4 -232.3566864151132165 -1.43e-02 1.14e-03 1.79e-02 1.37e-02 0.000 1.1 5 -232.3886051445165606 -3.19e-02 1.30e-04 1.81e-03 4.57e-03 0.000 1.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -232.3888262672990948 -2.21e-04 5.95e-05 5.05e-04 8.56e-04 1.2 *** Restarting incremental Fock matrix formation *** 7 -232.3888378849275398 -1.16e-05 3.22e-05 4.58e-04 2.56e-04 1.2 8 -232.3888392035677555 -1.32e-06 6.00e-06 5.10e-05 5.83e-05 1.1 9 -232.3888392039937401 -4.26e-10 4.76e-06 5.08e-05 5.39e-05 1.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.38883935547861 Eh -6323.62181 eV Components: Nuclear Repulsion : 201.85481637701943 Eh 5492.74880 eV Electronic Energy : -434.24365573249804 Eh -11816.37061 eV One Electron Energy: -711.16076355572966 Eh -19351.66820 eV Two Electron Energy: 276.91710782323162 Eh 7535.29759 eV Virial components: Potential Energy : -463.47294768891027 Eh -12611.74008 eV Kinetic Energy : 231.08410833343166 Eh 6288.11827 eV Virial Ratio : 2.00564613045638 DFT components: N(Alpha) : 21.000015031882 electrons N(Beta) : 21.000015031882 electrons N(Total) : 42.000030063764 electrons E(X) : -33.435826246771 Eh E(C) : -1.371565702690 Eh E(XC) : -34.807391949461 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.2598e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.0754e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.7590e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 8.5563e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.3946e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.7095e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.997357 -272.0419 1 2.0000 -9.997175 -272.0370 2 2.0000 -9.997167 -272.0367 3 2.0000 -9.996796 -272.0266 4 2.0000 -9.996788 -272.0264 5 2.0000 -9.996610 -272.0216 6 2.0000 -0.790342 -21.5063 7 2.0000 -0.688480 -18.7345 8 2.0000 -0.688430 -18.7331 9 2.0000 -0.552639 -15.0381 10 2.0000 -0.552586 -15.0366 11 2.0000 -0.476743 -12.9728 12 2.0000 -0.420948 -11.4546 13 2.0000 -0.400009 -10.8848 14 2.0000 -0.379894 -10.3374 15 2.0000 -0.379783 -10.3344 16 2.0000 -0.332274 -9.0416 17 2.0000 -0.306887 -8.3508 18 2.0000 -0.306826 -8.3492 19 2.0000 -0.230961 -6.2848 20 2.0000 -0.230917 -6.2836 21 0.0000 -0.040083 -1.0907 22 0.0000 -0.040059 -1.0901 23 0.0000 -0.001926 -0.0524 24 0.0000 0.018305 0.4981 25 0.0000 0.018314 0.4984 26 0.0000 0.041998 1.1428 27 0.0000 0.042009 1.1431 28 0.0000 0.061306 1.6682 29 0.0000 0.072001 1.9592 30 0.0000 0.075030 2.0417 31 0.0000 0.091828 2.4988 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.114495 1 C : -0.114415 2 C : -0.113435 3 C : -0.114311 4 C : -0.114607 5 C : -0.113222 6 H : 0.114045 7 H : 0.114114 8 H : 0.114045 9 H : 0.114134 10 H : 0.114029 11 H : 0.114120 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.194954 s : 3.194954 pz : 0.947463 p : 2.830773 px : 0.948066 py : 0.935244 dz2 : 0.005298 d : 0.079377 dxz : 0.014820 dyz : 0.016379 dx2y2 : 0.013766 dxy : 0.029113 f0 : 0.001166 f : 0.008800 f+1 : 0.000911 f-1 : 0.000893 f+2 : 0.001167 f-2 : 0.000336 f+3 : 0.002330 f-3 : 0.001997 g0 : 0.000020 g : 0.000592 g+1 : 0.000036 g-1 : 0.000038 g+2 : 0.000044 g-2 : 0.000035 g+3 : 0.000036 g-3 : 0.000061 g+4 : 0.000175 g-4 : 0.000147 1 C s : 3.195004 s : 3.195004 pz : 0.947386 p : 2.830694 px : 0.875775 py : 1.007534 dz2 : 0.005345 d : 0.079327 dxz : 0.023452 dyz : 0.007640 dx2y2 : 0.026471 dxy : 0.016418 f0 : 0.001161 f : 0.008798 f+1 : 0.000826 f-1 : 0.000983 f+2 : 0.000481 f-2 : 0.001023 f+3 : 0.002331 f-3 : 0.001993 g0 : 0.000020 g : 0.000592 g+1 : 0.000046 g-1 : 0.000027 g+2 : 0.000037 g-2 : 0.000043 g+3 : 0.000036 g-3 : 0.000061 g+4 : 0.000158 g-4 : 0.000164 2 C s : 3.194205 s : 3.194205 pz : 0.947326 p : 2.830451 px : 1.001342 py : 0.881783 dz2 : 0.005329 d : 0.079395 dxz : 0.008405 dyz : 0.022740 dx2y2 : 0.024131 dxy : 0.018790 f0 : 0.001162 f : 0.008793 f+1 : 0.000975 f-1 : 0.000831 f+2 : 0.000610 f-2 : 0.000893 f+3 : 0.002330 f-3 : 0.001993 g0 : 0.000020 g : 0.000592 g+1 : 0.000028 g-1 : 0.000045 g+2 : 0.000038 g-2 : 0.000041 g+3 : 0.000036 g-3 : 0.000061 g+4 : 0.000150 g-4 : 0.000172 3 C s : 3.195091 s : 3.195091 pz : 0.947562 p : 2.830573 px : 0.947892 py : 0.935120 dz2 : 0.005299 d : 0.079257 dxz : 0.014814 dyz : 0.016371 dx2y2 : 0.013760 dxy : 0.029013 f0 : 0.001165 f : 0.008797 f+1 : 0.000911 f-1 : 0.000893 f+2 : 0.001167 f-2 : 0.000336 f+3 : 0.002329 f-3 : 0.001996 g0 : 0.000020 g : 0.000592 g+1 : 0.000036 g-1 : 0.000038 g+2 : 0.000044 g-2 : 0.000035 g+3 : 0.000036 g-3 : 0.000061 g+4 : 0.000175 g-4 : 0.000147 4 C s : 3.194870 s : 3.194870 pz : 0.947285 p : 2.830902 px : 0.875719 py : 1.007898 dz2 : 0.005344 d : 0.079444 dxz : 0.023464 dyz : 0.007641 dx2y2 : 0.026548 dxy : 0.016445 f0 : 0.001161 f : 0.008800 f+1 : 0.000826 f-1 : 0.000983 f+2 : 0.000481 f-2 : 0.001023 f+3 : 0.002332 f-3 : 0.001994 g0 : 0.000020 g : 0.000592 g+1 : 0.000046 g-1 : 0.000027 g+2 : 0.000037 g-2 : 0.000043 g+3 : 0.000036 g-3 : 0.000061 g+4 : 0.000158 g-4 : 0.000164 5 C s : 3.194318 s : 3.194318 pz : 0.947416 p : 2.830248 px : 1.001003 py : 0.881829 dz2 : 0.005331 d : 0.079273 dxz : 0.008403 dyz : 0.022729 dx2y2 : 0.024052 dxy : 0.018758 f0 : 0.001162 f : 0.008792 f+1 : 0.000974 f-1 : 0.000831 f+2 : 0.000610 f-2 : 0.000893 f+3 : 0.002329 f-3 : 0.001993 g0 : 0.000020 g : 0.000592 g+1 : 0.000028 g-1 : 0.000045 g+2 : 0.000038 g-2 : 0.000041 g+3 : 0.000036 g-3 : 0.000061 g+4 : 0.000150 g-4 : 0.000172 6 H s : 0.834869 s : 0.834869 pz : 0.017339 p : 0.046051 px : 0.014738 py : 0.013975 dz2 : 0.000663 d : 0.004956 dxz : 0.000683 dyz : 0.000578 dx2y2 : 0.001538 dxy : 0.001495 f0 : 0.000001 f : 0.000080 f+1 : 0.000018 f-1 : 0.000015 f+2 : 0.000000 f-2 : -0.000001 f+3 : 0.000015 f-3 : 0.000032 7 H s : 0.834787 s : 0.834787 pz : 0.017328 p : 0.046063 px : 0.010404 py : 0.018331 dz2 : 0.000663 d : 0.004956 dxz : 0.000090 dyz : 0.001168 dx2y2 : 0.001505 dxy : 0.001529 f0 : 0.000000 f : 0.000080 f+1 : 0.000001 f-1 : 0.000033 f+2 : -0.000001 f-2 : -0.000000 f+3 : 0.000015 f-3 : 0.000032 8 H s : 0.834866 s : 0.834866 pz : 0.017329 p : 0.046050 px : 0.017924 py : 0.010797 dz2 : 0.000663 d : 0.004958 dxz : 0.001117 dyz : 0.000143 dx2y2 : 0.001508 dxy : 0.001528 f0 : 0.000001 f : 0.000080 f+1 : 0.000031 f-1 : 0.000003 f+2 : -0.000001 f-2 : -0.000000 f+3 : 0.000015 f-3 : 0.000032 9 H s : 0.834757 s : 0.834757 pz : 0.017342 p : 0.046072 px : 0.014747 py : 0.013983 dz2 : 0.000663 d : 0.004958 dxz : 0.000683 dyz : 0.000578 dx2y2 : 0.001537 dxy : 0.001496 f0 : 0.000001 f : 0.000080 f+1 : 0.000018 f-1 : 0.000015 f+2 : 0.000000 f-2 : -0.000001 f+3 : 0.000015 f-3 : 0.000032 10 H s : 0.834889 s : 0.834889 pz : 0.017326 p : 0.046048 px : 0.010405 py : 0.018317 dz2 : 0.000662 d : 0.004955 dxz : 0.000090 dyz : 0.001168 dx2y2 : 0.001505 dxy : 0.001530 f0 : 0.000000 f : 0.000080 f+1 : 0.000001 f-1 : 0.000033 f+2 : -0.000001 f-2 : -0.000000 f+3 : 0.000015 f-3 : 0.000032 11 H s : 0.834780 s : 0.834780 pz : 0.017330 p : 0.046061 px : 0.017934 py : 0.010797 dz2 : 0.000663 d : 0.004959 dxz : 0.001117 dyz : 0.000143 dx2y2 : 0.001509 dxy : 0.001528 f0 : 0.000001 f : 0.000080 f+1 : 0.000031 f-1 : 0.000003 f+2 : -0.000001 f-2 : -0.000000 f+3 : 0.000015 f-3 : 0.000032 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.074375 1 C : 0.074509 2 C : 0.074387 3 C : 0.074466 4 C : 0.074441 5 C : 0.074427 6 H : -0.074417 7 H : -0.074458 8 H : -0.074419 9 H : -0.074456 10 H : -0.074441 11 H : -0.074415 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.556299 s : 2.556299 pz : 0.777629 p : 2.765407 px : 0.992749 py : 0.995029 dz2 : 0.045132 d : 0.545422 dxz : 0.058410 dyz : 0.065413 dx2y2 : 0.152726 dxy : 0.223741 f0 : 0.002528 f : 0.055629 f+1 : 0.004446 f-1 : 0.004443 f+2 : 0.009476 f-2 : 0.002659 f+3 : 0.017236 f-3 : 0.014841 g0 : 0.000121 g : 0.002867 g+1 : 0.000300 g-1 : 0.000321 g+2 : 0.000395 g-2 : 0.000456 g+3 : 0.000052 g-3 : 0.000084 g+4 : 0.000769 g-4 : 0.000367 1 C s : 2.556299 s : 2.556299 pz : 0.777687 p : 2.765427 px : 1.005222 py : 0.982518 dz2 : 0.045261 d : 0.545279 dxz : 0.097828 dyz : 0.025827 dx2y2 : 0.211356 dxy : 0.165007 f0 : 0.002514 f : 0.055620 f+1 : 0.004436 f-1 : 0.004471 f+2 : 0.003846 f-2 : 0.008290 f+3 : 0.017226 f-3 : 0.014837 g0 : 0.000123 g : 0.002867 g+1 : 0.000412 g-1 : 0.000206 g+2 : 0.000446 g-2 : 0.000406 g+3 : 0.000053 g-3 : 0.000084 g+4 : 0.000531 g-4 : 0.000605 2 C s : 2.556300 s : 2.556300 pz : 0.777657 p : 2.765372 px : 0.983423 py : 1.004292 dz2 : 0.045228 d : 0.545454 dxz : 0.029301 dyz : 0.094467 dx2y2 : 0.200508 dxy : 0.175951 f0 : 0.002520 f : 0.055620 f+1 : 0.004456 f-1 : 0.004443 f+2 : 0.004898 f-2 : 0.007236 f+3 : 0.017222 f-3 : 0.014846 g0 : 0.000123 g : 0.002867 g+1 : 0.000216 g-1 : 0.000404 g+2 : 0.000436 g-2 : 0.000416 g+3 : 0.000053 g-3 : 0.000084 g+4 : 0.000403 g-4 : 0.000733 3 C s : 2.556293 s : 2.556293 pz : 0.777681 p : 2.765453 px : 0.992755 py : 0.995018 dz2 : 0.045118 d : 0.545297 dxz : 0.058388 dyz : 0.065383 dx2y2 : 0.152719 dxy : 0.223689 f0 : 0.002527 f : 0.055623 f+1 : 0.004446 f-1 : 0.004443 f+2 : 0.009479 f-2 : 0.002655 f+3 : 0.017234 f-3 : 0.014839 g0 : 0.000121 g : 0.002867 g+1 : 0.000300 g-1 : 0.000321 g+2 : 0.000395 g-2 : 0.000456 g+3 : 0.000052 g-3 : 0.000084 g+4 : 0.000769 g-4 : 0.000367 4 C s : 2.556304 s : 2.556304 pz : 0.777630 p : 2.765372 px : 1.005274 py : 0.982467 dz2 : 0.045276 d : 0.545393 dxz : 0.097882 dyz : 0.025819 dx2y2 : 0.211382 dxy : 0.165034 f0 : 0.002514 f : 0.055624 f+1 : 0.004437 f-1 : 0.004469 f+2 : 0.003849 f-2 : 0.008289 f+3 : 0.017229 f-3 : 0.014837 g0 : 0.000123 g : 0.002867 g+1 : 0.000412 g-1 : 0.000206 g+2 : 0.000447 g-2 : 0.000406 g+3 : 0.000053 g-3 : 0.000084 g+4 : 0.000530 g-4 : 0.000605 5 C s : 2.556291 s : 2.556291 pz : 0.777705 p : 2.765427 px : 0.983457 py : 1.004264 dz2 : 0.045218 d : 0.545369 dxz : 0.029305 dyz : 0.094418 dx2y2 : 0.200473 dxy : 0.175954 f0 : 0.002519 f : 0.055620 f+1 : 0.004457 f-1 : 0.004442 f+2 : 0.004897 f-2 : 0.007237 f+3 : 0.017221 f-3 : 0.014847 g0 : 0.000123 g : 0.002867 g+1 : 0.000216 g-1 : 0.000403 g+2 : 0.000436 g-2 : 0.000416 g+3 : 0.000053 g-3 : 0.000084 g+4 : 0.000403 g-4 : 0.000733 6 H s : 0.778480 s : 0.778480 pz : 0.064353 p : 0.231519 px : 0.086566 py : 0.080600 dz2 : 0.005530 d : 0.062732 dxz : 0.010184 dyz : 0.008550 dx2y2 : 0.021685 dxy : 0.016783 f0 : 0.000193 f : 0.001686 f+1 : 0.000124 f-1 : 0.000110 f+2 : 0.000011 f-2 : 0.000327 f+3 : 0.000488 f-3 : 0.000434 7 H s : 0.778490 s : 0.778490 pz : 0.064324 p : 0.231538 px : 0.052939 py : 0.114275 dz2 : 0.005513 d : 0.062743 dxz : 0.000966 dyz : 0.017768 dx2y2 : 0.017648 dxy : 0.020848 f0 : 0.000194 f : 0.001687 f+1 : 0.000044 f-1 : 0.000189 f+2 : 0.000272 f-2 : 0.000065 f+3 : 0.000489 f-3 : 0.000435 8 H s : 0.778462 s : 0.778462 pz : 0.064330 p : 0.231536 px : 0.111309 py : 0.055897 dz2 : 0.005520 d : 0.062735 dxz : 0.016947 dyz : 0.001784 dx2y2 : 0.018394 dxy : 0.020089 f0 : 0.000193 f : 0.001686 f+1 : 0.000183 f-1 : 0.000051 f+2 : 0.000223 f-2 : 0.000114 f+3 : 0.000488 f-3 : 0.000434 9 H s : 0.778488 s : 0.778488 pz : 0.064374 p : 0.231539 px : 0.086566 py : 0.080599 dz2 : 0.005530 d : 0.062742 dxz : 0.010187 dyz : 0.008553 dx2y2 : 0.021685 dxy : 0.016786 f0 : 0.000193 f : 0.001687 f+1 : 0.000124 f-1 : 0.000110 f+2 : 0.000011 f-2 : 0.000327 f+3 : 0.000488 f-3 : 0.000434 10 H s : 0.778485 s : 0.778485 pz : 0.064308 p : 0.231532 px : 0.052943 py : 0.114280 dz2 : 0.005513 d : 0.062737 dxz : 0.000967 dyz : 0.017762 dx2y2 : 0.017649 dxy : 0.020846 f0 : 0.000194 f : 0.001687 f+1 : 0.000044 f-1 : 0.000189 f+2 : 0.000272 f-2 : 0.000065 f+3 : 0.000488 f-3 : 0.000435 11 H s : 0.778462 s : 0.778462 pz : 0.064342 p : 0.231529 px : 0.111294 py : 0.055893 dz2 : 0.005520 d : 0.062737 dxz : 0.016949 dyz : 0.001786 dx2y2 : 0.018396 dxy : 0.020087 f0 : 0.000193 f : 0.001687 f+1 : 0.000183 f-1 : 0.000051 f+2 : 0.000223 f-2 : 0.000114 f+3 : 0.000489 f-3 : 0.000434 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.1145 6.0000 -0.1145 3.9118 3.9118 -0.0000 1 C 6.1144 6.0000 -0.1144 3.9114 3.9114 -0.0000 2 C 6.1134 6.0000 -0.1134 3.9119 3.9119 -0.0000 3 C 6.1143 6.0000 -0.1143 3.9114 3.9114 0.0000 4 C 6.1146 6.0000 -0.1146 3.9118 3.9118 -0.0000 5 C 6.1132 6.0000 -0.1132 3.9116 3.9116 -0.0000 6 H 0.8860 1.0000 0.1140 1.0161 1.0161 -0.0000 7 H 0.8859 1.0000 0.1141 1.0161 1.0161 0.0000 8 H 0.8860 1.0000 0.1140 1.0160 1.0160 -0.0000 9 H 0.8859 1.0000 0.1141 1.0161 1.0161 0.0000 10 H 0.8860 1.0000 0.1140 1.0161 1.0161 -0.0000 11 H 0.8859 1.0000 0.1141 1.0161 1.0161 -0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.3789 B( 0-C , 5-C ) : 1.3792 B( 0-C , 6-H ) : 1.0152 B( 1-C , 2-C ) : 1.3791 B( 1-C , 7-H ) : 1.0152 B( 2-C , 3-C ) : 1.3792 B( 2-C , 8-H ) : 1.0152 B( 3-C , 4-C ) : 1.3789 B( 3-C , 9-H ) : 1.0152 B( 4-C , 5-C ) : 1.3791 B( 4-C , 10-H ) : 1.0152 B( 5-C , 11-H ) : 1.0152 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 12 sec Total time .... 12.110 sec Sum of individual times .... 11.184 sec ( 92.3%) SCF preparation .... 0.436 sec ( 3.6%) Fock matrix formation .... 9.502 sec ( 78.5%) Startup .... 0.020 sec ( 0.2% of F) Split-RI-J .... 5.764 sec ( 60.7% of F) XC integration .... 4.550 sec ( 47.9% of F) Basis function eval. .... 0.355 sec ( 7.8% of XC) Density eval. .... 1.344 sec ( 29.5% of XC) XC-Functional eval. .... 0.040 sec ( 0.9% of XC) XC-Potential eval. .... 2.263 sec ( 49.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.087 sec ( 0.7%) Total Energy calculation .... 0.035 sec ( 0.3%) Population analysis .... 0.065 sec ( 0.5%) Orbital Transformation .... 0.165 sec ( 1.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.651 sec ( 5.4%) SOSCF solution .... 0.243 sec ( 2.0%) Finished LeanSCF after 12.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 54.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 12 Number of basis functions ... 630 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 ( 12 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0000, 0.0000, 0.0000) 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 ( 4.0 sec) DFT XC-terms ... done ( 9.0 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 21 NV= 609 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 ( 0.2 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 1.7 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 15.1 sec) Property integrals calculated in 15.2 sec Maximum memory used throughout the entire PROPINT-calculation: 108.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.388839355479 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 12 Number of basis functions ... 630 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 ... 0.000028 0.000012 0.000001 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 36 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 ... 630 Dimension of the CPSCF-problem ... 12789 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 = 5.2556e-02 ( 0.4 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.8584e-04 ( 0.4 sec 0/ 3 done) ITERATION 2: ||err||_max = 3.9027e-06 ( 0.4 sec 3/ 3 done) CP-SCF equations solved in 1.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 67.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 12 Number of basis functions ... 630 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 ... 0.000028 0.000012 0.000001 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 ( 12 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 : -232.3888393554786091 Eh Basis : AO X Y Z Electronic contribution: 0.000170877 0.000064461 0.000004588 Nuclear contribution : -0.000184360 -0.000078764 -0.000005193 ----------------------------------------- Total Dipole Moment : -0.000013483 -0.000014303 -0.000000606 ----------------------------------------- Magnitude (a.u.) : 0.000019665 Magnitude (Debye) : 0.000049985 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.187269 0.187187 0.093614 Rotational constants in MHz : 5614.194094 5611.718802 2806.478088 Dipole components along the rotational axes: x,y,z [a.u.] : -0.000010 0.000017 -0.000000 x,y,z [Debye]: -0.000024 0.000044 -0.000001 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.4 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) : 263.986 4.375 0.623 4.391 264.788 -0.296 0.619 -0.298 236.998 Paramagnetic contribution to the shielding tensor (ppm): -281.835 45.195 -6.076 45.245 -273.965 4.156 -6.076 4.159 -69.574 Total shielding tensor (ppm): -17.849 49.571 -5.452 49.636 -9.177 3.860 -5.457 3.862 167.425 Diagonalized sT*s matrix: sDSO 268.790 260.004 236.978 iso= 255.257 sPSO -232.516 -323.500 -69.358 iso= -208.458 --------------- --------------- --------------- Total 36.274 -63.496 167.620 iso= 46.799 Orientation: X 0.6744017 -0.7379247 -0.0254875 Y 0.7383375 0.6742713 0.0146977 Z 0.0063397 -0.0287305 0.9995671 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.359 -1.827 0.826 -1.848 260.421 -0.391 0.817 -0.415 237.061 Paramagnetic contribution to the shielding tensor (ppm): -236.659 -19.301 -3.982 -19.364 -319.280 3.181 -3.973 3.198 -69.592 Total shielding tensor (ppm): 31.701 -21.128 -3.156 -21.213 -58.860 2.790 -3.156 2.783 167.470 Diagonalized sT*s matrix: sDSO 268.789 260.018 237.034 iso= 255.280 sPSO -232.487 -323.600 -69.443 iso= -208.510 --------------- --------------- --------------- Total 36.302 -63.582 167.591 iso= 46.770 Orientation: X -0.9755897 0.2181144 -0.0255125 Y 0.2177974 0.9758842 0.0146414 Z -0.0280908 -0.0087274 0.9995673 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 260.776 -2.517 0.645 -2.524 267.984 -0.521 0.662 -0.518 236.962 Paramagnetic contribution to the shielding tensor (ppm): -315.162 -26.204 -5.889 -26.190 -240.833 1.852 -5.897 1.851 -69.546 Total shielding tensor (ppm): -54.386 -28.721 -5.244 -28.714 27.151 1.331 -5.235 1.332 167.416 Diagonalized sT*s matrix: sDSO 268.793 259.991 236.938 iso= 255.241 sPSO -232.605 -323.568 -69.368 iso= -208.514 --------------- --------------- --------------- Total 36.188 -63.576 167.570 iso= 46.727 Orientation: X -0.3011559 0.9532350 -0.0254566 Y 0.9533281 0.3015780 0.0147039 Z -0.0216935 0.0198403 0.9995678 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 263.987 4.372 0.623 4.388 264.788 -0.296 0.618 -0.297 237.025 Paramagnetic contribution to the shielding tensor (ppm): -281.811 45.240 -6.075 45.298 -273.935 4.156 -6.075 4.159 -69.610 Total shielding tensor (ppm): -17.824 49.612 -5.452 49.687 -9.146 3.860 -5.457 3.862 167.415 Diagonalized sT*s matrix: sDSO 268.787 260.008 237.005 iso= 255.267 sPSO -232.440 -323.522 -69.394 iso= -208.452 --------------- --------------- --------------- Total 36.348 -63.514 167.610 iso= 46.815 Orientation: X 0.6742817 -0.7380343 -0.0254870 Y 0.7384471 0.6741512 0.0146973 Z 0.0063350 -0.0287309 0.9995671 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.361 -1.829 0.827 -1.850 260.418 -0.391 0.818 -0.415 237.038 Paramagnetic contribution to the shielding tensor (ppm): -236.739 -19.286 -3.986 -19.365 -319.271 3.181 -3.976 3.199 -69.558 Total shielding tensor (ppm): 31.623 -21.115 -3.159 -21.215 -58.853 2.790 -3.159 2.783 167.481 Diagonalized sT*s matrix: sDSO 268.792 260.014 237.011 iso= 255.272 sPSO -232.567 -323.591 -69.409 iso= -208.522 --------------- --------------- --------------- Total 36.225 -63.577 167.602 iso= 46.750 Orientation: X -0.9754997 0.2185163 -0.0255128 Y 0.2181994 0.9757944 0.0146401 Z -0.0280943 -0.0087145 0.9995673 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 260.779 -2.516 0.645 -2.523 267.982 -0.520 0.661 -0.518 236.987 Paramagnetic contribution to the shielding tensor (ppm): -315.173 -26.252 -5.888 -26.225 -240.762 1.849 -5.896 1.848 -69.590 Total shielding tensor (ppm): -54.394 -28.768 -5.243 -28.748 27.220 1.329 -5.235 1.330 167.397 Diagonalized sT*s matrix: sDSO 268.791 259.995 236.963 iso= 255.249 sPSO -232.518 -323.595 -69.413 iso= -208.509 --------------- --------------- --------------- Total 36.273 -63.600 167.550 iso= 46.741 Orientation: X -0.3014751 0.9531341 -0.0254578 Y 0.9532271 0.3018972 0.0147037 Z -0.0217002 0.0198343 0.9995678 -------------- Nucleus 6H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.649 -8.277 0.506 -8.279 34.190 -0.411 0.506 -0.412 20.574 Paramagnetic contribution to the shielding tensor (ppm): -10.512 10.016 -0.420 10.023 -8.743 0.387 -0.420 0.387 0.186 Total shielding tensor (ppm): 25.137 1.740 0.086 1.744 25.447 -0.025 0.086 -0.025 20.761 Diagonalized sT*s matrix: sDSO 20.555 43.248 26.610 iso= 30.138 sPSO 0.203 -19.703 0.431 iso= -6.356 --------------- --------------- --------------- Total 20.758 23.545 27.041 iso= 23.781 Orientation: X -0.0255239 -0.7372572 -0.6751299 Y 0.0147583 0.6749984 -0.7376716 Z 0.9995653 -0.0287921 -0.0063479 -------------- Nucleus 7H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.388 3.520 0.123 3.521 42.466 -0.231 0.117 -0.235 20.566 Paramagnetic contribution to the shielding tensor (ppm): -0.503 -4.260 0.044 -4.260 -18.765 0.169 0.050 0.173 0.218 Total shielding tensor (ppm): 26.885 -0.740 0.167 -0.739 23.702 -0.062 0.167 -0.061 20.784 Diagonalized sT*s matrix: sDSO 20.560 43.250 26.611 iso= 30.140 sPSO 0.219 -19.711 0.442 iso= -6.350 --------------- --------------- --------------- Total 20.779 23.538 27.053 iso= 23.790 Orientation: X -0.0255493 -0.2162016 0.9760144 Y 0.0146983 -0.9763088 -0.2158821 Z 0.9995655 0.0088301 0.0281218 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 41.729 4.777 0.469 4.777 28.117 0.011 0.470 0.014 20.575 Paramagnetic contribution to the shielding tensor (ppm): -17.865 -5.784 -0.375 -5.788 -1.372 -0.124 -0.377 -0.128 0.212 Total shielding tensor (ppm): 23.864 -1.007 0.094 -1.011 26.745 -0.114 0.093 -0.114 20.787 Diagonalized sT*s matrix: sDSO 20.564 43.247 26.611 iso= 30.140 sPSO 0.220 -19.700 0.456 iso= -6.342 --------------- --------------- --------------- Total 20.783 23.547 27.066 iso= 23.799 Orientation: X -0.0255366 -0.9532534 0.3010910 Y 0.0147612 -0.3015159 -0.9533469 Z 0.9995649 -0.0199008 0.0217708 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.649 -8.277 0.506 -8.280 34.191 -0.411 0.506 -0.412 20.578 Paramagnetic contribution to the shielding tensor (ppm): -10.516 10.019 -0.420 10.025 -8.746 0.387 -0.420 0.387 0.184 Total shielding tensor (ppm): 25.134 1.742 0.086 1.746 25.444 -0.025 0.086 -0.025 20.763 Diagonalized sT*s matrix: sDSO 20.559 43.249 26.610 iso= 30.139 sPSO 0.201 -19.708 0.430 iso= -6.359 --------------- --------------- --------------- Total 20.760 23.541 27.040 iso= 23.780 Orientation: X -0.0255241 -0.7372368 -0.6751522 Y 0.0147584 0.6750207 -0.7376511 Z 0.9995653 -0.0287920 -0.0063488 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.389 3.522 0.123 3.523 42.466 -0.231 0.117 -0.235 20.564 Paramagnetic contribution to the shielding tensor (ppm): -0.504 -4.262 0.044 -4.263 -18.760 0.169 0.050 0.173 0.218 Total shielding tensor (ppm): 26.885 -0.740 0.167 -0.740 23.706 -0.062 0.167 -0.062 20.783 Diagonalized sT*s matrix: sDSO 20.558 43.250 26.612 iso= 30.140 sPSO 0.220 -19.708 0.442 iso= -6.348 --------------- --------------- --------------- Total 20.777 23.542 27.054 iso= 23.791 Orientation: X -0.0255495 -0.2166012 0.9759258 Y 0.0146979 -0.9762203 -0.2162818 Z 0.9995655 0.0088182 0.0281255 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 41.727 4.778 0.469 4.778 28.116 0.011 0.470 0.014 20.580 Paramagnetic contribution to the shielding tensor (ppm): -17.867 -5.787 -0.375 -5.790 -1.373 -0.124 -0.377 -0.128 0.208 Total shielding tensor (ppm): 23.861 -1.009 0.094 -1.013 26.743 -0.114 0.093 -0.114 20.788 Diagonalized sT*s matrix: sDSO 20.568 43.246 26.609 iso= 30.141 sPSO 0.216 -19.704 0.456 iso= -6.344 --------------- --------------- --------------- Total 20.784 23.542 27.065 iso= 23.797 Orientation: X -0.0255353 -0.9531575 0.3013948 Y 0.0147614 -0.3018197 -0.9532507 Z 0.9995649 -0.0198926 0.0217771 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 46.799 181.231 1 C 46.770 181.231 2 C 46.727 181.264 3 C 46.815 181.193 4 C 46.750 181.278 5 C 46.741 181.214 6 H 23.781 4.889 7 H 23.790 4.894 8 H 23.799 4.901 9 H 23.780 4.889 10 H 23.791 4.894 11 H 23.797 4.902 NMR shielding tensor and spin rotation calculation done in 0.4 sec Maximum memory used throughout the entire PROP-calculation: 52.4 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 ... 34.613 sec (= 0.577 min) Startup calculation ... 1.813 sec (= 0.030 min) 5.2 % SCF iterations ... 13.619 sec (= 0.227 min) 39.3 % Property integrals ... 15.875 sec (= 0.265 min) 45.9 % SCF Response ... 2.136 sec (= 0.036 min) 6.2 % Property calculations ... 1.170 sec (= 0.020 min) 3.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 35 seconds 340 msec