***************** * 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 13:46:08 2026 * Host name: algochem-pc1 * Process ID: 55164 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,11} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- 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! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****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 : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 ... 768 Number of shells ... 240 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 ... 3918 # of shells in Aux-J ... 894 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3918 # of shells in Aux-JK ... 894 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 3918 # of shells in Aux-C ... 894 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 240 => 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 ... 28920 Shell pairs after pre-screening ... 23007 Total number of primitive shell pairs ... 54801 Primitive shell pairs kept ... 35433 la=0 lb=0: 3189 shell pairs la=1 lb=0: 5180 shell pairs la=1 lb=1: 2157 shell pairs la=2 lb=0: 3306 shell pairs la=2 lb=1: 2740 shell pairs la=2 lb=2: 914 shell pairs la=3 lb=0: 1692 shell pairs la=3 lb=1: 1404 shell pairs la=3 lb=2: 892 shell pairs la=3 lb=3: 246 shell pairs la=4 lb=0: 486 shell pairs la=4 lb=1: 384 shell pairs la=4 lb=2: 258 shell pairs la=4 lb=3: 138 shell pairs la=4 lb=4: 21 shell pairs Checking whether 4 symmetric matrices of dimension 768 fit in memory :Max Core in MB = 4096.00 MB in use = 35.82 MB left = 4060.18 MB needed = 9.01 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 201.854816377019 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.892e-06 Time for diagonalization ... 0.065 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.027 sec Total time needed ... 0.095 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 1.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 67.3 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 .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 3918 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 42 Basis Dimension Dim .... 768 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 ( 0.0 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 ( 0.1 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_sscc.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 58.4 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 -231.9050783257982573 0.00e+00 7.98e-04 2.11e-02 1.30e-01 0.700 1.4 2 -231.9701687552942815 -6.51e-02 5.82e-04 1.29e-02 5.98e-02 0.700 1.5 ***Turning on AO-DIIS*** 3 -231.9933986126519301 -2.32e-02 2.61e-04 6.45e-03 1.85e-02 0.700 1.4 4 -232.0069945702011580 -1.36e-02 4.66e-04 1.14e-02 9.76e-03 0.000 1.3 5 -232.0377717957533434 -3.08e-02 9.91e-05 2.16e-03 5.38e-03 0.000 1.4 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -232.0380625517664441 -2.91e-04 3.67e-05 5.54e-04 1.10e-03 1.4 *** Restarting incremental Fock matrix formation *** 7 -232.0380814253140045 -1.89e-05 2.76e-05 4.78e-04 2.93e-04 1.3 8 -232.0380830028632033 -1.58e-06 5.51e-06 1.19e-04 1.00e-04 1.1 9 -232.0380829480174896 5.48e-08 4.56e-06 7.43e-05 7.62e-05 1.1 10 -232.0380831994228004 -2.51e-07 8.26e-07 1.14e-05 2.34e-05 1.1 11 -232.0380834505502605 -2.51e-07 9.32e-07 1.32e-05 8.99e-06 1.1 12 -232.0380833088660495 1.42e-07 1.62e-06 2.99e-05 7.62e-07 1.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.03808336944618 Eh -6314.07725 eV Components: Nuclear Repulsion : 201.85481637701943 Eh 5492.74880 eV Electronic Energy : -433.89289974646562 Eh -11806.82605 eV One Electron Energy: -711.14936236915014 Eh -19351.35795 eV Two Electron Energy: 277.25646262268452 Eh 7544.53190 eV Virial components: Potential Energy : -462.76552171280366 Eh -12592.49004 eV Kinetic Energy : 230.72743834335748 Eh 6278.41279 eV Virial Ratio : 2.00568049051946 DFT components: N(Alpha) : 21.000015044664 electrons N(Beta) : 21.000015044664 electrons N(Total) : 42.000030089329 electrons E(X) : -33.052376210384 Eh E(C) : -1.367322386757 Eh E(XC) : -34.419698597141 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.4168e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9931e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6203e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0995e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.6242e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3717e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.895617 -269.2734 1 2.0000 -9.895435 -269.2685 2 2.0000 -9.895430 -269.2683 3 2.0000 -9.895064 -269.2584 4 2.0000 -9.895059 -269.2583 5 2.0000 -9.894877 -269.2533 6 2.0000 -0.775416 -21.1001 7 2.0000 -0.674385 -18.3510 8 2.0000 -0.674335 -18.3496 9 2.0000 -0.542057 -14.7501 10 2.0000 -0.542005 -14.7487 11 2.0000 -0.469601 -12.7785 12 2.0000 -0.409340 -11.1387 13 2.0000 -0.398517 -10.8442 14 2.0000 -0.373700 -10.1689 15 2.0000 -0.373589 -10.1659 16 2.0000 -0.331133 -9.0106 17 2.0000 -0.301847 -8.2137 18 2.0000 -0.301786 -8.2120 19 2.0000 -0.232314 -6.3216 20 2.0000 -0.232272 -6.3204 21 0.0000 -0.046954 -1.2777 22 0.0000 -0.046931 -1.2771 23 0.0000 -0.009703 -0.2640 24 0.0000 0.012759 0.3472 25 0.0000 0.012768 0.3474 26 0.0000 0.037038 1.0078 27 0.0000 0.037049 1.0082 28 0.0000 0.056429 1.5355 29 0.0000 0.062222 1.6931 30 0.0000 0.070867 1.9284 31 0.0000 0.087406 2.3784 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.103396 1 C : -0.103263 2 C : -0.102592 3 C : -0.103743 4 C : -0.102967 5 C : -0.102908 6 H : 0.103098 7 H : 0.103177 8 H : 0.103121 9 H : 0.103172 10 H : 0.103145 11 H : 0.103156 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.165719 s : 3.165719 pz : 0.946497 p : 2.826161 px : 0.944075 py : 0.935588 dz2 : 0.006344 d : 0.102667 dxz : 0.014695 dyz : 0.016291 dx2y2 : 0.023260 dxy : 0.042077 f0 : 0.001274 f : 0.008352 f+1 : 0.000797 f-1 : 0.000782 f+2 : 0.001198 f-2 : 0.000311 f+3 : 0.002189 f-3 : 0.001802 g0 : 0.000013 g : 0.000496 g+1 : 0.000025 g-1 : 0.000027 g+2 : 0.000031 g-2 : 0.000034 g+3 : 0.000031 g-3 : 0.000053 g+4 : 0.000154 g-4 : 0.000129 1 C s : 3.165629 s : 3.165629 pz : 0.946431 p : 2.826235 px : 0.896775 py : 0.983029 dz2 : 0.006362 d : 0.102557 dxz : 0.023559 dyz : 0.007341 dx2y2 : 0.038806 dxy : 0.026488 f0 : 0.001268 f : 0.008347 f+1 : 0.000730 f-1 : 0.000855 f+2 : 0.000464 f-2 : 0.001043 f+3 : 0.002189 f-3 : 0.001797 g0 : 0.000013 g : 0.000496 g+1 : 0.000035 g-1 : 0.000016 g+2 : 0.000033 g-2 : 0.000031 g+3 : 0.000031 g-3 : 0.000053 g+4 : 0.000139 g-4 : 0.000144 2 C s : 3.165266 s : 3.165266 pz : 0.946382 p : 2.825781 px : 0.978833 py : 0.900567 dz2 : 0.006377 d : 0.102700 dxz : 0.008127 dyz : 0.022822 dx2y2 : 0.035925 dxy : 0.029450 f0 : 0.001270 f : 0.008349 f+1 : 0.000847 f-1 : 0.000733 f+2 : 0.000602 f-2 : 0.000906 f+3 : 0.002190 f-3 : 0.001800 g0 : 0.000013 g : 0.000496 g+1 : 0.000017 g-1 : 0.000034 g+2 : 0.000033 g-2 : 0.000032 g+3 : 0.000031 g-3 : 0.000053 g+4 : 0.000131 g-4 : 0.000151 3 C s : 3.166090 s : 3.166090 pz : 0.946582 p : 2.826243 px : 0.944077 py : 0.935584 dz2 : 0.006338 d : 0.102563 dxz : 0.014688 dyz : 0.016282 dx2y2 : 0.023254 dxy : 0.042001 f0 : 0.001273 f : 0.008351 f+1 : 0.000797 f-1 : 0.000782 f+2 : 0.001198 f-2 : 0.000310 f+3 : 0.002189 f-3 : 0.001801 g0 : 0.000013 g : 0.000496 g+1 : 0.000025 g-1 : 0.000027 g+2 : 0.000031 g-2 : 0.000034 g+3 : 0.000031 g-3 : 0.000053 g+4 : 0.000154 g-4 : 0.000129 4 C s : 3.165276 s : 3.165276 pz : 0.946347 p : 2.826199 px : 0.896740 py : 0.983111 dz2 : 0.006368 d : 0.102648 dxz : 0.023572 dyz : 0.007344 dx2y2 : 0.038854 dxy : 0.026509 f0 : 0.001268 f : 0.008348 f+1 : 0.000730 f-1 : 0.000855 f+2 : 0.000465 f-2 : 0.001043 f+3 : 0.002190 f-3 : 0.001798 g0 : 0.000013 g : 0.000496 g+1 : 0.000035 g-1 : 0.000016 g+2 : 0.000033 g-2 : 0.000031 g+3 : 0.000031 g-3 : 0.000053 g+4 : 0.000139 g-4 : 0.000144 5 C s : 3.165650 s : 3.165650 pz : 0.946461 p : 2.825808 px : 0.978765 py : 0.900582 dz2 : 0.006371 d : 0.102607 dxz : 0.008123 dyz : 0.022810 dx2y2 : 0.035874 dxy : 0.029429 f0 : 0.001270 f : 0.008348 f+1 : 0.000847 f-1 : 0.000733 f+2 : 0.000602 f-2 : 0.000906 f+3 : 0.002189 f-3 : 0.001800 g0 : 0.000013 g : 0.000496 g+1 : 0.000017 g-1 : 0.000034 g+2 : 0.000033 g-2 : 0.000032 g+3 : 0.000031 g-3 : 0.000053 g+4 : 0.000131 g-4 : 0.000151 6 H s : 0.850480 s : 0.850480 pz : 0.018206 p : 0.042703 px : 0.012336 py : 0.012161 dz2 : 0.000205 d : 0.003692 dxz : 0.000794 dyz : 0.000672 dx2y2 : 0.001538 dxy : 0.000483 f0 : 0.000006 f : 0.000027 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000009 f+3 : 0.000006 f-3 : 0.000004 7 H s : 0.850401 s : 0.850401 pz : 0.018198 p : 0.042704 px : 0.011311 py : 0.013195 dz2 : 0.000203 d : 0.003691 dxz : 0.000102 dyz : 0.001367 dx2y2 : 0.000666 dxy : 0.001354 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000007 f-2 : 0.000002 f+3 : 0.000006 f-3 : 0.000004 8 H s : 0.850456 s : 0.850456 pz : 0.018202 p : 0.042703 px : 0.013091 py : 0.011410 dz2 : 0.000204 d : 0.003694 dxz : 0.001304 dyz : 0.000163 dx2y2 : 0.000827 dxy : 0.001195 f0 : 0.000006 f : 0.000027 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000003 f+3 : 0.000006 f-3 : 0.000004 9 H s : 0.850407 s : 0.850407 pz : 0.018208 p : 0.042702 px : 0.012334 py : 0.012160 dz2 : 0.000205 d : 0.003692 dxz : 0.000794 dyz : 0.000672 dx2y2 : 0.001538 dxy : 0.000483 f0 : 0.000006 f : 0.000027 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000001 f-2 : 0.000009 f+3 : 0.000006 f-3 : 0.000004 10 H s : 0.850433 s : 0.850433 pz : 0.018197 p : 0.042704 px : 0.011312 py : 0.013195 dz2 : 0.000202 d : 0.003691 dxz : 0.000102 dyz : 0.001366 dx2y2 : 0.000666 dxy : 0.001354 f0 : 0.000006 f : 0.000027 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000007 f-2 : 0.000002 f+3 : 0.000006 f-3 : 0.000004 11 H s : 0.850424 s : 0.850424 pz : 0.018203 p : 0.042699 px : 0.013088 py : 0.011408 dz2 : 0.000204 d : 0.003694 dxz : 0.001304 dyz : 0.000163 dx2y2 : 0.000828 dxy : 0.001195 f0 : 0.000006 f : 0.000027 f+1 : 0.000000 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000003 f+3 : 0.000006 f-3 : 0.000004 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.086448 1 C : 0.086587 2 C : 0.086461 3 C : 0.086541 4 C : 0.086514 5 C : 0.086500 6 H : -0.086488 7 H : -0.086534 8 H : -0.086494 9 H : -0.086529 10 H : -0.086516 11 H : -0.086491 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.603928 s : 2.603928 pz : 0.777897 p : 2.736563 px : 0.977707 py : 0.980958 dz2 : 0.041652 d : 0.520081 dxz : 0.057847 dyz : 0.064851 dx2y2 : 0.144536 dxy : 0.211195 f0 : 0.002566 f : 0.050501 f+1 : 0.003395 f-1 : 0.003420 f+2 : 0.009412 f-2 : 0.002590 f+3 : 0.016211 f-3 : 0.012907 g0 : 0.000081 g : 0.002479 g+1 : 0.000288 g-1 : 0.000310 g+2 : 0.000355 g-2 : 0.000330 g+3 : 0.000051 g-3 : 0.000081 g+4 : 0.000653 g-4 : 0.000332 1 C s : 2.603927 s : 2.603927 pz : 0.777960 p : 2.736575 px : 0.995654 py : 0.962962 dz2 : 0.041778 d : 0.519940 dxz : 0.097254 dyz : 0.025284 dx2y2 : 0.199569 dxy : 0.156055 f0 : 0.002554 f : 0.050492 f+1 : 0.003559 f-1 : 0.003271 f+2 : 0.003783 f-2 : 0.008222 f+3 : 0.016197 f-3 : 0.012907 g0 : 0.000083 g : 0.002479 g+1 : 0.000405 g-1 : 0.000190 g+2 : 0.000334 g-2 : 0.000351 g+3 : 0.000052 g-3 : 0.000081 g+4 : 0.000462 g-4 : 0.000521 2 C s : 2.603925 s : 2.603925 pz : 0.777929 p : 2.736524 px : 0.964367 py : 0.994228 dz2 : 0.041746 d : 0.520117 dxz : 0.028751 dyz : 0.093896 dx2y2 : 0.189384 dxy : 0.166340 f0 : 0.002559 f : 0.050493 f+1 : 0.003276 f-1 : 0.003547 f+2 : 0.004834 f-2 : 0.007168 f+3 : 0.016196 f-3 : 0.012914 g0 : 0.000082 g : 0.002479 g+1 : 0.000200 g-1 : 0.000396 g+2 : 0.000338 g-2 : 0.000347 g+3 : 0.000051 g-3 : 0.000081 g+4 : 0.000360 g-4 : 0.000623 3 C s : 2.603923 s : 2.603923 pz : 0.777945 p : 2.736604 px : 0.977712 py : 0.980947 dz2 : 0.041638 d : 0.519957 dxz : 0.057826 dyz : 0.064822 dx2y2 : 0.144522 dxy : 0.211150 f0 : 0.002566 f : 0.050495 f+1 : 0.003394 f-1 : 0.003420 f+2 : 0.009414 f-2 : 0.002586 f+3 : 0.016209 f-3 : 0.012906 g0 : 0.000081 g : 0.002479 g+1 : 0.000288 g-1 : 0.000310 g+2 : 0.000355 g-2 : 0.000330 g+3 : 0.000051 g-3 : 0.000081 g+4 : 0.000652 g-4 : 0.000332 4 C s : 2.603931 s : 2.603931 pz : 0.777909 p : 2.736527 px : 0.995700 py : 0.962918 dz2 : 0.041792 d : 0.520053 dxz : 0.097307 dyz : 0.025276 dx2y2 : 0.199593 dxy : 0.156085 f0 : 0.002554 f : 0.050496 f+1 : 0.003560 f-1 : 0.003271 f+2 : 0.003786 f-2 : 0.008221 f+3 : 0.016198 f-3 : 0.012907 g0 : 0.000083 g : 0.002479 g+1 : 0.000405 g-1 : 0.000190 g+2 : 0.000334 g-2 : 0.000351 g+3 : 0.000051 g-3 : 0.000081 g+4 : 0.000462 g-4 : 0.000521 5 C s : 2.603919 s : 2.603919 pz : 0.777976 p : 2.736577 px : 0.964398 py : 0.994203 dz2 : 0.041736 d : 0.520032 dxz : 0.028755 dyz : 0.093849 dx2y2 : 0.189353 dxy : 0.166339 f0 : 0.002559 f : 0.050493 f+1 : 0.003277 f-1 : 0.003547 f+2 : 0.004833 f-2 : 0.007169 f+3 : 0.016195 f-3 : 0.012914 g0 : 0.000082 g : 0.002479 g+1 : 0.000200 g-1 : 0.000396 g+2 : 0.000338 g-2 : 0.000347 g+3 : 0.000051 g-3 : 0.000081 g+4 : 0.000361 g-4 : 0.000623 6 H s : 0.798830 s : 0.798830 pz : 0.065090 p : 0.227376 px : 0.083839 py : 0.078447 dz2 : 0.004400 d : 0.058652 dxz : 0.010261 dyz : 0.008615 dx2y2 : 0.022013 dxy : 0.013363 f0 : 0.000201 f : 0.001629 f+1 : 0.000101 f-1 : 0.000091 f+2 : 0.000011 f-2 : 0.000340 f+3 : 0.000483 f-3 : 0.000402 7 H s : 0.798852 s : 0.798852 pz : 0.065066 p : 0.227392 px : 0.053435 py : 0.108891 dz2 : 0.004378 d : 0.058661 dxz : 0.000976 dyz : 0.017910 dx2y2 : 0.014874 dxy : 0.020524 f0 : 0.000202 f : 0.001630 f+1 : 0.000044 f-1 : 0.000146 f+2 : 0.000283 f-2 : 0.000067 f+3 : 0.000484 f-3 : 0.000403 8 H s : 0.798816 s : 0.798816 pz : 0.065070 p : 0.227394 px : 0.106215 py : 0.056109 dz2 : 0.004388 d : 0.058656 dxz : 0.017079 dyz : 0.001800 dx2y2 : 0.016200 dxy : 0.019190 f0 : 0.000202 f : 0.001629 f+1 : 0.000142 f-1 : 0.000049 f+2 : 0.000232 f-2 : 0.000118 f+3 : 0.000484 f-3 : 0.000402 9 H s : 0.798846 s : 0.798846 pz : 0.065110 p : 0.227393 px : 0.083838 py : 0.078445 dz2 : 0.004400 d : 0.058660 dxz : 0.010264 dyz : 0.008618 dx2y2 : 0.022014 dxy : 0.013364 f0 : 0.000201 f : 0.001630 f+1 : 0.000101 f-1 : 0.000091 f+2 : 0.000011 f-2 : 0.000340 f+3 : 0.000484 f-3 : 0.000402 10 H s : 0.798841 s : 0.798841 pz : 0.065051 p : 0.227388 px : 0.053439 py : 0.108899 dz2 : 0.004378 d : 0.058657 dxz : 0.000977 dyz : 0.017905 dx2y2 : 0.014876 dxy : 0.020522 f0 : 0.000202 f : 0.001629 f+1 : 0.000044 f-1 : 0.000146 f+2 : 0.000283 f-2 : 0.000067 f+3 : 0.000483 f-3 : 0.000403 11 H s : 0.798820 s : 0.798820 pz : 0.065082 p : 0.227386 px : 0.106199 py : 0.056104 dz2 : 0.004387 d : 0.058657 dxz : 0.017080 dyz : 0.001801 dx2y2 : 0.016202 dxy : 0.019186 f0 : 0.000202 f : 0.001629 f+1 : 0.000142 f-1 : 0.000049 f+2 : 0.000232 f-2 : 0.000119 f+3 : 0.000484 f-3 : 0.000402 ***************************** * 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 6.1034 6.0000 -0.1034 3.9937 3.9937 0.0000 1 C 6.1033 6.0000 -0.1033 3.9939 3.9939 -0.0000 2 C 6.1026 6.0000 -0.1026 3.9938 3.9938 -0.0000 3 C 6.1037 6.0000 -0.1037 3.9941 3.9941 -0.0000 4 C 6.1030 6.0000 -0.1030 3.9935 3.9935 0.0000 5 C 6.1029 6.0000 -0.1029 3.9941 3.9941 0.0000 6 H 0.8969 1.0000 0.1031 1.0213 1.0213 0.0000 7 H 0.8968 1.0000 0.1032 1.0214 1.0214 -0.0000 8 H 0.8969 1.0000 0.1031 1.0213 1.0213 -0.0000 9 H 0.8968 1.0000 0.1032 1.0214 1.0214 -0.0000 10 H 0.8969 1.0000 0.1031 1.0213 1.0213 0.0000 11 H 0.8968 1.0000 0.1032 1.0214 1.0214 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.4196 B( 0-C , 5-C ) : 1.4199 B( 0-C , 6-H ) : 0.9850 B( 1-C , 2-C ) : 1.4198 B( 1-C , 7-H ) : 0.9850 B( 2-C , 3-C ) : 1.4199 B( 2-C , 8-H ) : 0.9850 B( 3-C , 4-C ) : 1.4197 B( 3-C , 9-H ) : 0.9850 B( 4-C , 5-C ) : 1.4197 B( 4-C , 10-H ) : 0.9850 B( 5-C , 11-H ) : 0.9851 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 16 sec Total time .... 16.966 sec Sum of individual times .... 16.121 sec ( 95.0%) SCF preparation .... 0.492 sec ( 2.9%) Fock matrix formation .... 13.153 sec ( 77.5%) Startup .... 0.042 sec ( 0.3% of F) Split-RI-J .... 10.542 sec ( 80.1% of F) XC integration .... 3.209 sec ( 24.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.485 sec ( 15.1% of XC) Density eval. .... 0.889 sec ( 27.7% of XC) XC-Functional eval. .... 0.024 sec ( 0.7% of XC) XC-Potential eval. .... 1.444 sec ( 45.0% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.189 sec ( 1.1%) Total Energy calculation .... 0.073 sec ( 0.4%) Population analysis .... 0.105 sec ( 0.6%) Orbital Transformation .... 0.282 sec ( 1.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.143 sec ( 6.7%) SOSCF solution .... 0.685 sec ( 4.0%) Finished LeanSCF after 17.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 74.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 12 Number of basis functions ... 768 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 ... NO 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 ... YES ( 6 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 6 nuclei) Geometric perturbations ... NO ( 12 nuclei) 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 ... Nucleus-Orbit integrals done ( 0.6 sec) Calculating integrals ... SD/FC/EFG integrals done ( 0.5 sec) Property integrals calculated in 1.1 sec Maximum memory used throughout the entire PROPINT-calculation: 73.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.038083369446 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 12 Number of basis functions ... 768 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO 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 ... YES ( 12 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 12 Total number of triplet perturbations ... 28 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 768 Dimension of the CPSCF-problem ... 15687 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 12 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.2797e-17 ( 0.2 sec 12/ 12 done) CP-SCF equations solved in 0.2 sec Response densities calculated in 0.1 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 768 Dimension of the CPSCF-problem ... 15687 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 28 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.3467e-01 ( 2.5 sec 0/ 28 done) ITERATION 1: ||err||_max = 6.1261e-02 ( 2.9 sec 0/ 28 done) ITERATION 2: ||err||_max = 1.8645e-02 ( 3.6 sec 0/ 28 done) ITERATION 3: ||err||_max = 2.3555e-03 ( 3.8 sec 6/ 28 done) ITERATION 4: ||err||_max = 2.8016e-04 ( 2.8 sec 24/ 28 done) ITERATION 5: ||err||_max = 2.6394e-05 ( 0.5 sec 28/ 28 done) CP-SCF equations solved in 16.1 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 315.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 12 Number of basis functions ... 768 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 ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... YES ( 6 nuclei, 12 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 : -232.0380833694461842 Eh Basis : AO X Y Z Electronic contribution: 0.000177258 0.000076171 0.000004573 Nuclear contribution : -0.000184360 -0.000078764 -0.000005193 ----------------------------------------- Total Dipole Moment : -0.000007101 -0.000002593 -0.000000620 ----------------------------------------- Magnitude (a.u.) : 0.000007585 Magnitude (Debye) : 0.000019280 -------------------- 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.] : -0.000000 0.000008 -0.000000 x,y,z [Debye]: -0.000001 0.000019 -0.000001 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 12 ---- Number of nuclear pairs to calculate DSO terms: 12 Number of nuclear pairs to calculate PSO terms: 12 Number of nuclear pairs to calculate FC terms: 12 Number of nuclear pairs to calculate SD terms: 12 Number of nuclear pairs to calculate SD/FC terms: 12 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.2 sec) Processing PSO nuclear pairs ... done ( 0.4 sec) Processing SD/FC nuclear pairs ... done ( 0.5 sec) ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 7 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5058 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.9938 -1.4978 0.1332 5.6824 -2.9715 0.1682 0.0279 -0.0147 -1.3724 Paramagnetic contribution to J (Hz): -2.2257 2.2391 -0.1135 -5.3593 2.2220 -0.1553 -0.0021 0.0383 0.9427 Fermi-contact contribution to J (Hz): 7.9522 0.0000 0.0000 0.0000 7.9522 0.0000 0.0000 0.0000 7.9522 Spin-dipolar contribution to J (Hz): 0.1758 -0.1971 0.0092 0.2352 0.1209 0.0031 0.0032 -0.0079 -0.0749 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1994 -0.0703 -0.0095 -0.0703 0.0002 0.0013 -0.0095 0.0013 0.1992 Total spin-spin coupling tensor J (Hz): 8.6968 0.4740 0.0193 0.4880 7.3239 0.0173 0.0194 0.0170 7.6467 Diagonalized JT*J matrix: J[6,7](DSO) -3.633 -1.373 3.657 iso= -0.450 J[6,7](PSO) 2.716 0.943 -2.720 iso= 0.313 J[6,7](FC) 7.952 7.952 7.952 iso= 7.952 J[6,7](SD) 0.115 -0.075 0.182 iso= 0.074 J[6,7](SD/FC) 0.022 0.199 -0.222 iso= 0.000 --------------- --------------- --------------- --------------- J[6,7](Total) 7.172 7.646 8.849 iso= 7.889 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3391 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6319 -1.9024 0.1178 0.1313 -3.1747 0.0074 0.0880 -0.0444 -2.8935 Paramagnetic contribution to J (Hz): -0.5243 1.8013 -0.1119 -0.1154 3.0994 -0.0069 -0.0838 0.0419 2.8252 Fermi-contact contribution to J (Hz): 1.6256 0.0000 0.0000 0.0000 1.6256 0.0000 0.0000 0.0000 1.6256 Spin-dipolar contribution to J (Hz): 0.0043 -0.0607 0.0009 0.0645 0.0123 0.0015 -0.0009 -0.0015 0.0042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3342 0.1029 -0.0157 0.1029 0.1075 0.0042 -0.0157 0.0042 0.2270 Total spin-spin coupling tensor J (Hz): 1.4033 -0.0588 -0.0088 0.1832 1.6701 0.0062 -0.0123 0.0002 1.7884 Diagonalized JT*J matrix: J[6,8](DSO) 0.824 -3.364 -2.896 iso= -1.812 J[6,8](PSO) -0.707 3.280 2.828 iso= 1.800 J[6,8](FC) 1.626 1.626 1.626 iso= 1.626 J[6,8](SD) 0.004 0.013 0.004 iso= 0.007 J[6,8](SD/FC) -0.357 0.129 0.227 iso= 0.000 --------------- --------------- --------------- --------------- J[6,8](Total) 1.390 1.683 1.789 iso= 1.621 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3389 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9899 -0.1869 0.0003 -2.2220 0.4494 -0.1057 0.0302 -0.0539 -2.8940 Paramagnetic contribution to J (Hz): 2.9236 0.1875 -0.0003 2.1057 -0.3504 0.1003 -0.0285 0.0514 2.8257 Fermi-contact contribution to J (Hz): 1.6275 0.0000 0.0000 0.0000 1.6275 0.0000 0.0000 0.0000 1.6275 Spin-dipolar contribution to J (Hz): 0.0119 0.0653 -0.0007 -0.0600 0.0045 -0.0015 0.0009 0.0016 0.0041 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0858 0.1396 -0.0055 0.1396 -0.3129 0.0113 -0.0055 0.0113 0.2273 Total spin-spin coupling tensor J (Hz): 1.6589 0.2054 -0.0062 -0.0368 1.4180 0.0043 -0.0028 0.0104 1.7906 Diagonalized JT*J matrix: J[6,10](DSO) 0.824 -3.363 -2.896 iso= -1.812 J[6,10](PSO) -0.707 3.279 2.827 iso= 1.800 J[6,10](FC) 1.627 1.627 1.627 iso= 1.627 J[6,10](SD) 0.004 0.013 0.004 iso= 0.007 J[6,10](SD/FC) -0.356 0.129 0.228 iso= 0.000 --------------- --------------- --------------- --------------- J[6,10](Total) 1.392 1.685 1.791 iso= 1.623 ----------------------------------------------------------- NUCLEUS A = H 6 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5051 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2899 5.1287 -0.1241 -2.0537 3.3182 -0.1211 -0.0188 0.0619 -1.3720 Paramagnetic contribution to J (Hz): 2.4587 -4.9466 0.1113 2.6536 -2.4677 0.1176 -0.0002 -0.0760 0.9413 Fermi-contact contribution to J (Hz): 7.9974 0.0000 0.0000 0.0000 7.9974 0.0000 0.0000 0.0000 7.9974 Spin-dipolar contribution to J (Hz): 0.1194 0.2293 0.0016 -0.2012 0.1805 -0.0088 0.0079 0.0019 -0.0756 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0084 -0.0487 -0.0042 -0.0487 -0.2061 0.0050 -0.0042 0.0050 0.1976 Total spin-spin coupling tensor J (Hz): 7.2940 0.3628 -0.0155 0.3500 8.8221 -0.0073 -0.0154 -0.0072 7.6887 Diagonalized JT*J matrix: J[6,11](DSO) -3.632 -1.371 3.659 iso= -0.448 J[6,11](PSO) 2.714 0.940 -2.722 iso= 0.311 J[6,11](FC) 7.997 7.997 7.997 iso= 7.997 J[6,11](SD) 0.116 -0.076 0.184 iso= 0.075 J[6,11](SD/FC) 0.019 0.198 -0.217 iso= -0.000 --------------- --------------- --------------- --------------- J[6,11](Total) 7.215 7.689 8.901 iso= 7.935 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 8 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5049 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3296 -7.2210 0.1494 -0.0378 -0.3058 -0.0166 0.0439 -0.1998 -1.3659 Paramagnetic contribution to J (Hz): -0.2397 6.5063 -0.1256 -1.0947 0.2336 -0.0176 -0.0140 0.1763 0.9365 Fermi-contact contribution to J (Hz): 7.9695 0.0000 0.0000 0.0000 7.9695 0.0000 0.0000 0.0000 7.9695 Spin-dipolar contribution to J (Hz): 0.1531 -0.2475 0.0095 0.1817 0.1475 0.0014 0.0032 -0.0096 -0.0767 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1119 0.1215 -0.0097 0.1215 -0.0858 0.0073 -0.0097 0.0073 0.1977 Total spin-spin coupling tensor J (Hz): 8.1005 -0.8407 0.0237 -0.8293 7.9589 -0.0254 0.0234 -0.0258 7.6610 Diagonalized JT*J matrix: J[7,8](DSO) -3.632 -1.370 3.659 iso= -0.447 J[7,8](PSO) 2.713 0.939 -2.722 iso= 0.310 J[7,8](FC) 7.969 7.969 7.969 iso= 7.969 J[7,8](SD) 0.117 -0.077 0.183 iso= 0.075 J[7,8](SD/FC) 0.023 0.198 -0.221 iso= -0.000 --------------- --------------- --------------- --------------- J[7,8](Total) 7.192 7.660 8.869 iso= 7.907 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3393 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9896 -2.2219 0.0302 -0.1870 0.4490 -0.0539 0.0003 -0.1057 -2.8939 Paramagnetic contribution to J (Hz): 2.9233 2.1056 -0.0285 0.1876 -0.3502 0.0514 -0.0003 0.1003 2.8256 Fermi-contact contribution to J (Hz): 1.6252 0.0000 0.0000 0.0000 1.6252 0.0000 0.0000 0.0000 1.6252 Spin-dipolar contribution to J (Hz): 0.0118 -0.0600 0.0011 0.0652 0.0045 0.0016 -0.0008 -0.0015 0.0041 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0854 0.1402 -0.0057 0.1402 -0.3125 0.0115 -0.0057 0.0115 0.2274 Total spin-spin coupling tensor J (Hz): 1.6560 -0.0361 -0.0029 0.2060 1.4160 0.0107 -0.0064 0.0045 1.7884 Diagonalized JT*J matrix: J[7,9](DSO) 0.825 -3.364 -2.895 iso= -1.811 J[7,9](PSO) -0.708 3.280 2.827 iso= 1.800 J[7,9](FC) 1.625 1.625 1.625 iso= 1.625 J[7,9](SD) 0.004 0.013 0.004 iso= 0.007 J[7,9](SD/FC) -0.357 0.129 0.228 iso= 0.000 --------------- --------------- --------------- --------------- J[7,9](Total) 1.389 1.683 1.789 iso= 1.620 ----------------------------------------------------------- NUCLEUS A = H 7 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3395 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4544 3.1088 -0.0089 1.0755 -1.0853 0.0008 0.0210 0.0526 -2.8966 Paramagnetic contribution to J (Hz): 1.4617 -2.9499 0.0085 -1.0333 1.1103 -0.0011 -0.0196 -0.0500 2.8282 Fermi-contact contribution to J (Hz): 1.6383 0.0000 0.0000 0.0000 1.6383 0.0000 0.0000 0.0000 1.6383 Spin-dipolar contribution to J (Hz): 0.0085 0.0583 -0.0007 -0.0672 0.0078 -0.0018 0.0011 0.0014 0.0042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0919 -0.2433 -0.0046 -0.2433 -0.1356 -0.0009 -0.0046 -0.0009 0.2277 Total spin-spin coupling tensor J (Hz): 1.5621 -0.0262 -0.0057 -0.2684 1.5356 -0.0030 -0.0022 0.0032 1.8017 Diagonalized JT*J matrix: J[7,11](DSO) 0.824 -3.364 -2.896 iso= -1.812 J[7,11](PSO) -0.707 3.279 2.828 iso= 1.800 J[7,11](FC) 1.638 1.638 1.638 iso= 1.638 J[7,11](SD) 0.004 0.013 0.004 iso= 0.007 J[7,11](SD/FC) -0.357 0.130 0.228 iso= 0.000 --------------- --------------- --------------- --------------- J[7,11](Total) 1.401 1.696 1.802 iso= 1.633 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5050 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2901 -2.0545 -0.0188 5.1285 3.3188 0.0619 -0.1242 -0.1211 -1.3717 Paramagnetic contribution to J (Hz): 2.4588 2.6546 -0.0002 -4.9462 -2.4684 -0.0760 0.1113 0.1176 0.9410 Fermi-contact contribution to J (Hz): 7.9969 0.0000 0.0000 0.0000 7.9969 0.0000 0.0000 0.0000 7.9969 Spin-dipolar contribution to J (Hz): 0.1194 -0.2012 0.0079 0.2293 0.1806 0.0019 0.0016 -0.0089 -0.0756 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0083 -0.0488 -0.0042 -0.0488 -0.2059 0.0050 -0.0042 0.0050 0.1975 Total spin-spin coupling tensor J (Hz): 7.2933 0.3501 -0.0154 0.3628 8.8220 -0.0072 -0.0155 -0.0073 7.6880 Diagonalized JT*J matrix: J[8,9](DSO) -3.632 -1.370 3.659 iso= -0.448 J[8,9](PSO) 2.714 0.940 -2.722 iso= 0.310 J[8,9](FC) 7.997 7.997 7.997 iso= 7.997 J[8,9](SD) 0.117 -0.076 0.184 iso= 0.075 J[8,9](SD/FC) 0.019 0.198 -0.217 iso= -0.000 --------------- --------------- --------------- --------------- J[8,9](Total) 7.214 7.688 8.901 iso= 7.934 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3392 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4542 1.0758 0.0210 3.1090 -1.0857 0.0527 -0.0089 0.0009 -2.8968 Paramagnetic contribution to J (Hz): 1.4615 -1.0336 -0.0196 -2.9501 1.1108 -0.0500 0.0085 -0.0012 2.8284 Fermi-contact contribution to J (Hz): 1.6412 0.0000 0.0000 0.0000 1.6412 0.0000 0.0000 0.0000 1.6412 Spin-dipolar contribution to J (Hz): 0.0086 -0.0673 0.0011 0.0584 0.0078 0.0014 -0.0007 -0.0018 0.0042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0920 -0.2434 -0.0046 -0.2434 -0.1355 -0.0009 -0.0046 -0.0009 0.2277 Total spin-spin coupling tensor J (Hz): 1.5650 -0.2685 -0.0022 -0.0261 1.5386 0.0032 -0.0057 -0.0030 1.8047 Diagonalized JT*J matrix: J[8,10](DSO) 0.825 -3.365 -2.897 iso= -1.812 J[8,10](PSO) -0.708 3.280 2.828 iso= 1.800 J[8,10](FC) 1.641 1.641 1.641 iso= 1.641 J[8,10](SD) 0.004 0.013 0.004 iso= 0.007 J[8,10](SD/FC) -0.357 0.130 0.228 iso= 0.000 --------------- --------------- --------------- --------------- J[8,10](Total) 1.404 1.699 1.805 iso= 1.636 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5060 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.9941 -1.4986 0.1332 5.6811 -2.9726 0.1682 0.0280 -0.0147 -1.3730 Paramagnetic contribution to J (Hz): -2.2259 2.2399 -0.1136 -5.3582 2.2231 -0.1553 -0.0022 0.0383 0.9433 Fermi-contact contribution to J (Hz): 7.9505 0.0000 0.0000 0.0000 7.9505 0.0000 0.0000 0.0000 7.9505 Spin-dipolar contribution to J (Hz): 0.1756 -0.1972 0.0092 0.2352 0.1209 0.0031 0.0032 -0.0079 -0.0749 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1998 -0.0702 -0.0096 -0.0702 0.0004 0.0013 -0.0096 0.0013 0.1994 Total spin-spin coupling tensor J (Hz): 8.6945 0.4739 0.0193 0.4879 7.3223 0.0173 0.0194 0.0170 7.6453 Diagonalized JT*J matrix: J[9,10](DSO) -3.634 -1.374 3.656 iso= -0.450 J[9,10](PSO) 2.716 0.944 -2.719 iso= 0.314 J[9,10](FC) 7.951 7.951 7.951 iso= 7.951 J[9,10](SD) 0.115 -0.075 0.182 iso= 0.074 J[9,10](SD/FC) 0.023 0.200 -0.222 iso= 0.000 --------------- --------------- --------------- --------------- J[9,10](Total) 7.170 7.645 8.847 iso= 7.887 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3393 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6319 -1.9023 0.1178 0.1315 -3.1745 0.0075 0.0880 -0.0444 -2.8933 Paramagnetic contribution to J (Hz): -0.5243 1.8013 -0.1119 -0.1157 3.0992 -0.0069 -0.0838 0.0419 2.8250 Fermi-contact contribution to J (Hz): 1.6223 0.0000 0.0000 0.0000 1.6223 0.0000 0.0000 0.0000 1.6223 Spin-dipolar contribution to J (Hz): 0.0043 -0.0607 0.0009 0.0645 0.0123 0.0015 -0.0009 -0.0015 0.0042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3341 0.1029 -0.0157 0.1029 0.1074 0.0042 -0.0157 0.0042 0.2269 Total spin-spin coupling tensor J (Hz): 1.4001 -0.0588 -0.0088 0.1831 1.6668 0.0062 -0.0123 0.0002 1.7852 Diagonalized JT*J matrix: J[9,11](DSO) 0.824 -3.364 -2.896 iso= -1.812 J[9,11](PSO) -0.707 3.279 2.828 iso= 1.800 J[9,11](FC) 1.622 1.622 1.622 iso= 1.622 J[9,11](SD) 0.004 0.013 0.004 iso= 0.007 J[9,11](SD/FC) -0.357 0.129 0.227 iso= 0.000 --------------- --------------- --------------- --------------- J[9,11](Total) 1.386 1.680 1.785 iso= 1.617 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5046 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3310 -7.2218 0.1494 -0.0375 -0.3058 -0.0165 0.0439 -0.1998 -1.3648 Paramagnetic contribution to J (Hz): -0.2412 6.5068 -0.1256 -1.0952 0.2336 -0.0176 -0.0140 0.1763 0.9353 Fermi-contact contribution to J (Hz): 7.9713 0.0000 0.0000 0.0000 7.9713 0.0000 0.0000 0.0000 7.9713 Spin-dipolar contribution to J (Hz): 0.1533 -0.2474 0.0095 0.1816 0.1477 0.0014 0.0032 -0.0096 -0.0768 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1116 0.1211 -0.0096 0.1211 -0.0859 0.0073 -0.0096 0.0073 0.1974 Total spin-spin coupling tensor J (Hz): 8.1028 -0.8413 0.0237 -0.8301 7.9610 -0.0254 0.0235 -0.0258 7.6624 Diagonalized JT*J matrix: J[10,11](DSO) -3.631 -1.369 3.660 iso= -0.447 J[10,11](PSO) 2.712 0.938 -2.723 iso= 0.309 J[10,11](FC) 7.971 7.971 7.971 iso= 7.971 J[10,11](SD) 0.117 -0.077 0.184 iso= 0.075 J[10,11](SD/FC) 0.023 0.198 -0.221 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 7.193 7.661 8.872 iso= 7.909 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 6 H 7 H 8 H 9 H 10 H 11 H 6 H 0.000 7.889 1.621 0.000 1.623 7.935 7 H 7.889 0.000 7.907 1.620 0.000 1.633 8 H 1.621 7.907 0.000 7.934 1.636 0.000 9 H 0.000 1.620 7.934 0.000 7.887 1.617 10 H 1.623 0.000 1.636 7.887 0.000 7.909 11 H 7.935 1.633 0.000 1.617 7.909 0.000 NMR spin-spin coupling calculation done in 1.2 sec Maximum memory used throughout the entire PROP-calculation: 74.1 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. 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 4. 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 5. 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 ... 42.148 sec (= 0.702 min) Startup calculation ... 2.467 sec (= 0.041 min) 5.9 % SCF iterations ... 18.407 sec (= 0.307 min) 43.7 % Property integrals ... 1.887 sec (= 0.031 min) 4.5 % SCF Response ... 17.511 sec (= 0.292 min) 41.5 % Property calculations ... 1.875 sec (= 0.031 min) 4.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 42 seconds 848 msec