***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Jul 16 11:43:27 2026 * Host name: algochem-pc1 * Process ID: 10312 * Working dir.: /home/kilian/NMRProject/Vanilla/3,4-Dihydroxybenzaldehyd *********************************** *************************************** 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) --------------------------------- O -2.901107 -0.516925 0.014877 C -1.554445 -0.417131 0.018622 C -0.746054 -1.561417 0.110896 C 0.647893 -1.429232 0.112303 C 1.246837 -0.157587 0.021780 C 2.715112 -0.011057 0.023231 O 3.311932 1.053959 -0.050869 C 0.434785 0.998108 -0.071372 C -0.948367 0.871045 -0.073112 O -1.847214 1.902543 -0.158109 H -3.250413 0.397192 -0.055969 H -1.236161 -2.543073 0.180493 H 1.287639 -2.323170 0.184463 H 3.276076 -0.992237 0.101080 H 0.933887 1.978757 -0.141086 H -1.370400 2.750226 -0.217228 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.482298 -0.976847 0.028113 1 C 6.0000 0 12.011 -2.937475 -0.788263 0.035190 2 C 6.0000 0 12.011 -1.409838 -2.950651 0.209563 3 C 6.0000 0 12.011 1.224340 -2.700857 0.212222 4 C 6.0000 0 12.011 2.356180 -0.297796 0.041158 5 C 6.0000 0 12.011 5.130818 -0.020895 0.043900 6 O 8.0000 0 15.999 6.258644 1.991694 -0.096128 7 C 6.0000 0 12.011 0.821625 1.886151 -0.134874 8 C 6.0000 0 12.011 -1.792154 1.646037 -0.138162 9 O 8.0000 0 15.999 -3.490729 3.595285 -0.298783 10 H 1.0000 0 1.008 -6.142390 0.750584 -0.105766 11 H 1.0000 0 1.008 -2.336006 -4.805712 0.341082 12 H 1.0000 0 1.008 2.433285 -4.390155 0.348585 13 H 1.0000 0 1.008 6.190886 -1.875056 0.191014 14 H 1.0000 0 1.008 1.764791 3.739309 -0.266614 15 H 1.0000 0 1.008 -2.589681 5.197174 -0.410501 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.350359733443 0.00000000 0.00000000 C 2 1 0 1.404065863752 120.93913508 0.00000000 C 3 2 1 1.400201090088 119.75596101 179.98543440 C 4 3 2 1.408548662521 120.56300205 0.00000000 C 5 4 3 1.475569253517 120.84435464 179.97671553 O 6 5 4 1.223087896537 124.88700969 180.05156923 C 5 4 3 1.415534061347 119.82655046 0.00000000 C 8 5 4 1.388977137563 119.77934136 0.00000000 O 9 8 5 1.370816743194 125.74606901 180.02255442 H 1 2 3 0.981144090866 106.64202822 179.97566490 H 3 2 1 1.099407620582 118.37157374 0.00000000 H 4 3 2 1.101638397098 120.10516830 179.99957168 H 6 5 4 1.132896848127 114.00230886 0.03779841 H 8 5 4 1.102558528787 118.07569073 180.01200320 H 10 9 8 0.974378322443 109.72593951 359.95037981 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.551810078483 0.00000000 0.00000000 C 2 1 0 2.653299956478 120.93913508 0.00000000 C 3 2 1 2.645996592684 119.75596101 179.98543440 C 4 3 2 2.661771218466 120.56300205 0.00000000 C 5 4 3 2.788421780783 120.84435464 179.97671553 O 6 5 4 2.311301162169 124.88700969 180.05156923 C 5 4 3 2.674971709183 119.82655046 0.00000000 C 8 5 4 2.624786396272 119.77934136 0.00000000 O 9 8 5 2.590468224431 125.74606901 180.02255442 H 1 2 3 1.854093629652 106.64202822 179.97566490 H 3 2 1 2.077579312446 118.37157374 0.00000000 H 4 3 2 2.081794869127 120.10516830 179.99957168 H 6 5 4 2.140864780943 114.00230886 0.03779841 H 8 5 4 2.083533666027 118.07569073 180.01200320 H 10 9 8 1.841308180246 109.72593951 359.95037981 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0O basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 2 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6O basis set group => 1 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9O basis set group => 1 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 16 Number of basis functions ... 1108 Number of shells ... 340 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 ... 5698 # of shells in Aux-J ... 1274 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5698 # of shells in Aux-JK ... 1274 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5698 # of shells in Aux-C ... 1274 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 340 => 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 ... 57970 Shell pairs after pre-screening ... 39960 Total number of primitive shell pairs ... 110959 Primitive shell pairs kept ... 60308 la=0 lb=0: 5354 shell pairs la=1 lb=0: 8923 shell pairs la=1 lb=1: 3809 shell pairs la=2 lb=0: 5623 shell pairs la=2 lb=1: 4809 shell pairs la=2 lb=2: 1551 shell pairs la=3 lb=0: 2909 shell pairs la=3 lb=1: 2511 shell pairs la=3 lb=2: 1580 shell pairs la=3 lb=3: 434 shell pairs la=4 lb=0: 904 shell pairs la=4 lb=1: 753 shell pairs la=4 lb=2: 493 shell pairs la=4 lb=3: 262 shell pairs la=4 lb=4: 45 shell pairs Checking whether 4 symmetric matrices of dimension 1108 fit in memory :Max Core in MB = 4096.00 MB in use = 57.00 MB left = 4039.00 MB needed = 18.75 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.9 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.9 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774780298724 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.922e-06 Time for diagonalization ... 0.094 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.052 sec Total time needed ... 0.152 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 83505 Total number of batches ... 1312 Average number of points per batch ... 63 Average number of grid points per atom ... 5219 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 120.8 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 .... 5698 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 1108 Nuclear Repulsion ENuc .... 487.7747802987 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.1 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 71.996361766 EX = -61.999737409 EC = -2.413087859 EX+EC = -64.412825267 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 ( 0.6 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.3 sec Maximum memory used throughout the entire GUESS-calculation: 101.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -495.4471571320630119 0.00e+00 1.03e-03 3.54e-02 2.68e-01 0.700 3.1 Warning: op=0 Small HOMO/LUMO gap ( 0.097) - skipping pre-diagonalization Will do a full diagonalization 2 -495.5705083586288993 -1.23e-01 6.88e-04 1.57e-02 7.67e-02 0.700 3.2 ***Turning on AO-DIIS*** 3 -495.6091166264033063 -3.86e-02 3.20e-04 6.78e-03 2.14e-02 0.700 2.9 4 -495.6333329507737062 -2.42e-02 5.52e-04 1.59e-02 1.28e-02 0.000 2.9 5 -495.6895386262616512 -5.62e-02 1.87e-04 5.35e-03 8.34e-03 0.000 2.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -495.6901541467906327 -6.16e-04 1.01e-04 3.06e-03 2.39e-03 3.0 *** Restarting incremental Fock matrix formation *** 7 -495.6902212921559112 -6.71e-05 1.00e-04 3.22e-03 4.12e-04 3.0 8 -495.6902085171993804 1.28e-05 3.47e-05 9.04e-04 1.03e-03 2.5 9 -495.6902309884193301 -2.25e-05 4.35e-05 1.36e-03 2.16e-04 2.4 10 -495.6902314498148598 -4.61e-07 6.05e-06 2.03e-04 2.00e-04 2.5 11 -495.6902328476484172 -1.40e-06 1.84e-05 6.15e-04 1.41e-04 2.3 12 -495.6902328193918947 2.83e-08 7.09e-06 2.25e-04 2.02e-04 2.4 13 -495.6902332829789657 -4.64e-07 8.10e-06 2.31e-04 6.22e-05 2.3 14 -495.6902330089041016 2.74e-07 3.99e-06 1.07e-04 1.06e-04 2.3 15 -495.6902336432361835 -6.34e-07 3.04e-06 8.90e-05 1.37e-05 2.3 16 -495.6902336018018786 4.14e-08 1.50e-06 3.77e-05 2.29e-05 2.2 17 -495.6902335741734760 2.76e-08 1.99e-06 5.14e-05 1.02e-05 2.2 18 -495.6902336633282857 -8.92e-08 1.19e-06 4.92e-05 1.07e-05 2.2 19 -495.6902338076542947 -1.44e-07 2.01e-06 7.54e-05 1.58e-06 2.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -495.69023373071332 Eh -13488.41700 eV Components: Nuclear Repulsion : 487.77478029872395 Eh 13273.02656 eV Electronic Energy : -983.46501402943727 Eh -26761.44356 eV One Electron Energy: -1642.23313267104572 Eh -44687.43541 eV Two Electron Energy: 658.76811864160845 Eh 17925.99185 eV Virial components: Potential Energy : -989.18071682644302 Eh -26916.97574 eV Kinetic Energy : 493.49048309572970 Eh 13428.55874 eV Virial Ratio : 2.00445753405655 DFT components: N(Alpha) : 36.000048034928 electrons N(Beta) : 36.000048034928 electrons N(Total) : 72.000096069855 electrons E(X) : -62.950742414355 Eh E(C) : -2.416048433890 Eh E(XC) : -65.366790848246 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4433e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.5367e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0076e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.3914e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5841e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0911e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.817649 -512.0543 1 2.0000 -18.806241 -511.7438 2 2.0000 -18.740642 -509.9588 3 2.0000 -9.973448 -271.3913 4 2.0000 -9.971965 -271.3510 5 2.0000 -9.965368 -271.1714 6 2.0000 -9.913060 -269.7481 7 2.0000 -9.912724 -269.7389 8 2.0000 -9.909236 -269.6440 9 2.0000 -9.908860 -269.6338 10 2.0000 -1.018147 -27.7052 11 2.0000 -0.990166 -26.9438 12 2.0000 -0.947828 -25.7917 13 2.0000 -0.792585 -21.5673 14 2.0000 -0.700132 -19.0516 15 2.0000 -0.693763 -18.8782 16 2.0000 -0.606907 -16.5148 17 2.0000 -0.594873 -16.1873 18 2.0000 -0.526939 -14.3387 19 2.0000 -0.515666 -14.0320 20 2.0000 -0.508431 -13.8351 21 2.0000 -0.452275 -12.3070 22 2.0000 -0.420505 -11.4425 23 2.0000 -0.410281 -11.1643 24 2.0000 -0.404348 -11.0029 25 2.0000 -0.398899 -10.8546 26 2.0000 -0.379096 -10.3157 27 2.0000 -0.361332 -9.8324 28 2.0000 -0.359996 -9.7960 29 2.0000 -0.351174 -9.5559 30 2.0000 -0.347331 -9.4514 31 2.0000 -0.320982 -8.7344 32 2.0000 -0.304539 -8.2869 33 2.0000 -0.237134 -6.4527 34 2.0000 -0.212971 -5.7952 35 2.0000 -0.212708 -5.7881 36 0.0000 -0.097316 -2.6481 37 0.0000 -0.054002 -1.4695 38 0.0000 -0.041256 -1.1226 39 0.0000 -0.006774 -0.1843 40 0.0000 -0.003101 -0.0844 41 0.0000 -0.002669 -0.0726 42 0.0000 0.020231 0.5505 43 0.0000 0.028324 0.7707 44 0.0000 0.043549 1.1850 45 0.0000 0.044022 1.1979 46 0.0000 0.054167 1.4740 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.351306 1 C : 0.170716 2 C : -0.123720 3 C : -0.097197 4 C : 0.028078 5 C : 0.173086 6 O : -0.365162 7 C : -0.089543 8 C : 0.164136 9 O : -0.383580 10 H : 0.273133 11 H : 0.111419 12 H : 0.098221 13 H : 0.043336 14 H : 0.093302 15 H : 0.255081 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.797263 s : 3.797263 pz : 1.746960 p : 4.512370 px : 1.297118 py : 1.468292 dz2 : 0.004204 d : 0.038606 dxz : 0.010060 dyz : 0.002067 dx2y2 : 0.013123 dxy : 0.009152 f0 : 0.000500 f : 0.002846 f+1 : 0.000492 f-1 : 0.000328 f+2 : 0.000411 f-2 : 0.000038 f+3 : 0.000507 f-3 : 0.000571 g0 : 0.000013 g : 0.000221 g+1 : 0.000028 g-1 : 0.000004 g+2 : 0.000025 g-2 : 0.000007 g+3 : 0.000025 g-3 : 0.000001 g+4 : 0.000049 g-4 : 0.000068 1 C s : 3.091701 s : 3.091701 pz : 0.941528 p : 2.563730 px : 0.710528 py : 0.911674 dz2 : 0.007591 d : 0.157634 dxz : 0.050599 dyz : 0.024723 dx2y2 : 0.010633 dxy : 0.064088 f0 : 0.002339 f : 0.015279 f+1 : 0.001278 f-1 : 0.001044 f+2 : 0.002456 f-2 : 0.001090 f+3 : 0.001885 f-3 : 0.005187 g0 : 0.000033 g : 0.000940 g+1 : 0.000133 g-1 : 0.000033 g+2 : 0.000083 g-2 : 0.000052 g+3 : 0.000130 g-3 : 0.000009 g+4 : 0.000244 g-4 : 0.000222 2 C s : 3.159756 s : 3.159756 pz : 0.995199 p : 2.868071 px : 0.911928 py : 0.960943 dz2 : 0.006135 d : 0.087146 dxz : 0.021708 dyz : 0.009574 dx2y2 : 0.017960 dxy : 0.031770 f0 : 0.001387 f : 0.008251 f+1 : 0.000853 f-1 : 0.000896 f+2 : 0.000850 f-2 : 0.000683 f+3 : 0.001346 f-3 : 0.002237 g0 : 0.000015 g : 0.000496 g+1 : 0.000032 g-1 : 0.000020 g+2 : 0.000029 g-2 : 0.000034 g+3 : 0.000080 g-3 : 0.000008 g+4 : 0.000132 g-4 : 0.000147 3 C s : 3.161500 s : 3.161500 pz : 0.937020 p : 2.816757 px : 0.937833 py : 0.941905 dz2 : 0.006435 d : 0.109975 dxz : 0.022330 dyz : 0.013143 dx2y2 : 0.023154 dxy : 0.044912 f0 : 0.001323 f : 0.008469 f+1 : 0.000787 f-1 : 0.000838 f+2 : 0.001145 f-2 : 0.000498 f+3 : 0.001280 f-3 : 0.002597 g0 : 0.000014 g : 0.000496 g+1 : 0.000036 g-1 : 0.000023 g+2 : 0.000031 g-2 : 0.000032 g+3 : 0.000078 g-3 : 0.000006 g+4 : 0.000141 g-4 : 0.000136 4 C s : 3.159550 s : 3.159550 pz : 0.983992 p : 2.661539 px : 0.830937 py : 0.846610 dz2 : 0.008274 d : 0.139570 dxz : 0.017385 dyz : 0.029040 dx2y2 : 0.050342 dxy : 0.034529 f0 : 0.001752 f : 0.010727 f+1 : 0.000968 f-1 : 0.000824 f+2 : 0.000468 f-2 : 0.001240 f+3 : 0.001732 f-3 : 0.003744 g0 : 0.000015 g : 0.000536 g+1 : 0.000026 g-1 : 0.000039 g+2 : 0.000030 g-2 : 0.000037 g+3 : 0.000094 g-3 : 0.000010 g+4 : 0.000145 g-4 : 0.000141 5 C s : 3.111386 s : 3.111386 pz : 0.747435 p : 2.524790 px : 0.902382 py : 0.874974 dz2 : 0.006405 d : 0.177402 dxz : 0.026815 dyz : 0.021579 dx2y2 : 0.067505 dxy : 0.055099 f0 : 0.001334 f : 0.012172 f+1 : 0.000701 f-1 : 0.001087 f+2 : 0.001220 f-2 : 0.001303 f+3 : 0.002201 f-3 : 0.004327 g0 : 0.000035 g : 0.001164 g+1 : 0.000049 g-1 : 0.000083 g+2 : 0.000067 g-2 : 0.000094 g+3 : 0.000175 g-3 : 0.000006 g+4 : 0.000327 g-4 : 0.000327 6 O s : 3.869640 s : 3.869640 pz : 1.334309 p : 4.453321 px : 1.692757 py : 1.426255 dz2 : 0.003734 d : 0.039037 dxz : 0.004182 dyz : 0.010925 dx2y2 : 0.010265 dxy : 0.009930 f0 : 0.000318 f : 0.002943 f+1 : 0.000083 f-1 : 0.000150 f+2 : 0.000229 f-2 : 0.000633 f+3 : 0.000490 f-3 : 0.001041 g0 : 0.000008 g : 0.000220 g+1 : 0.000013 g-1 : 0.000037 g+2 : 0.000010 g-2 : 0.000015 g+3 : 0.000043 g-3 : 0.000001 g+4 : 0.000055 g-4 : 0.000040 7 C s : 3.180750 s : 3.180750 pz : 0.967660 p : 2.819253 px : 0.894178 py : 0.957415 dz2 : 0.006983 d : 0.080658 dxz : 0.021354 dyz : 0.009378 dx2y2 : 0.017279 dxy : 0.025664 f0 : 0.001393 f : 0.008385 f+1 : 0.000806 f-1 : 0.000871 f+2 : 0.000901 f-2 : 0.000815 f+3 : 0.001360 f-3 : 0.002240 g0 : 0.000015 g : 0.000497 g+1 : 0.000041 g-1 : 0.000019 g+2 : 0.000031 g-2 : 0.000027 g+3 : 0.000078 g-3 : 0.000008 g+4 : 0.000130 g-4 : 0.000147 8 C s : 3.090788 s : 3.090788 pz : 0.989947 p : 2.589608 px : 0.820000 py : 0.779660 dz2 : 0.007559 d : 0.139473 dxz : 0.031764 dyz : 0.030921 dx2y2 : 0.043695 dxy : 0.025534 f0 : 0.002351 f : 0.015088 f+1 : 0.001192 f-1 : 0.001196 f+2 : 0.001042 f-2 : 0.002379 f+3 : 0.002075 f-3 : 0.004852 g0 : 0.000035 g : 0.000908 g+1 : 0.000079 g-1 : 0.000083 g+2 : 0.000049 g-2 : 0.000079 g+3 : 0.000111 g-3 : 0.000025 g+4 : 0.000237 g-4 : 0.000209 9 O s : 3.781034 s : 3.781034 pz : 1.792576 p : 4.560934 px : 1.538495 py : 1.229863 dz2 : 0.004041 d : 0.038402 dxz : 0.006071 dyz : 0.005843 dx2y2 : 0.008131 dxy : 0.014316 f0 : 0.000501 f : 0.002998 f+1 : 0.000331 f-1 : 0.000576 f+2 : 0.000054 f-2 : 0.000420 f+3 : 0.000619 f-3 : 0.000497 g0 : 0.000013 g : 0.000212 g+1 : 0.000016 g-1 : 0.000013 g+2 : 0.000005 g-2 : 0.000027 g+3 : 0.000019 g-3 : 0.000007 g+4 : 0.000049 g-4 : 0.000065 10 H s : 0.622308 s : 0.622308 pz : 0.038077 p : 0.094126 px : 0.023489 py : 0.032560 dz2 : 0.000644 d : 0.010186 dxz : 0.000905 dyz : 0.003437 dx2y2 : 0.002485 dxy : 0.002716 f0 : 0.000039 f : 0.000247 f+1 : 0.000011 f-1 : 0.000027 f+2 : 0.000028 f-2 : 0.000032 f+3 : 0.000040 f-3 : 0.000070 11 H s : 0.843004 s : 0.843004 pz : 0.017261 p : 0.041804 px : 0.011609 py : 0.012934 dz2 : 0.000223 d : 0.003744 dxz : 0.000354 dyz : 0.001151 dx2y2 : 0.001143 dxy : 0.000873 f0 : 0.000006 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000004 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000009 12 H s : 0.853576 s : 0.853576 pz : 0.018066 p : 0.044417 px : 0.014163 py : 0.012188 dz2 : 0.000218 d : 0.003758 dxz : 0.000497 dyz : 0.000969 dx2y2 : 0.001435 dxy : 0.000638 f0 : 0.000006 f : 0.000028 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000009 13 H s : 0.916006 s : 0.916006 pz : 0.009560 p : 0.037165 px : 0.011220 py : 0.016384 dz2 : 0.000306 d : 0.003476 dxz : 0.000339 dyz : 0.000878 dx2y2 : 0.001131 dxy : 0.000822 f0 : 0.000004 f : 0.000017 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000003 f-2 : 0.000004 f+3 : 0.000001 f-3 : 0.000006 14 H s : 0.854184 s : 0.854184 pz : 0.016481 p : 0.048419 px : 0.018696 py : 0.013242 dz2 : 0.000249 d : 0.004063 dxz : 0.000419 dyz : 0.001102 dx2y2 : 0.001240 dxy : 0.001053 f0 : 0.000006 f : 0.000031 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000004 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000010 15 H s : 0.646998 s : 0.646998 pz : 0.039898 p : 0.087346 px : 0.025425 py : 0.022022 dz2 : 0.000589 d : 0.010312 dxz : 0.001107 dyz : 0.003692 dx2y2 : 0.002786 dxy : 0.002138 f0 : 0.000042 f : 0.000263 f+1 : 0.000011 f-1 : 0.000027 f+2 : 0.000022 f-2 : 0.000045 f+3 : 0.000044 f-3 : 0.000073 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.607566 1 C : -0.227702 2 C : 0.117489 3 C : 0.104609 4 C : -0.118762 5 C : -0.217805 6 O : 0.227282 7 C : 0.126766 8 C : -0.222036 9 O : 0.592176 10 H : -0.348588 11 H : -0.077786 12 H : -0.079496 13 H : -0.082149 14 H : -0.076698 15 H : -0.324866 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.049729 s : 3.049729 pz : 1.483285 p : 4.142982 px : 1.273047 py : 1.386649 dz2 : 0.018013 d : 0.179891 dxz : 0.044184 dyz : 0.001389 dx2y2 : 0.052130 dxy : 0.064175 f0 : 0.002017 f : 0.018617 f+1 : 0.001376 f-1 : 0.000839 f+2 : 0.003001 f-2 : 0.000329 f+3 : 0.004098 f-3 : 0.006958 g0 : 0.000044 g : 0.001215 g+1 : 0.000216 g-1 : 0.000060 g+2 : 0.000133 g-2 : 0.000106 g+3 : 0.000215 g-3 : 0.000025 g+4 : 0.000058 g-4 : 0.000358 1 C s : 2.585295 s : 2.585295 pz : 0.787708 p : 2.638859 px : 0.845917 py : 1.005234 dz2 : 0.073233 d : 0.874547 dxz : 0.179893 dyz : 0.097632 dx2y2 : 0.258625 dxy : 0.265163 f0 : 0.007768 f : 0.121187 f+1 : 0.010718 f-1 : 0.004836 f+2 : 0.022953 f-2 : 0.009536 f+3 : 0.020092 f-3 : 0.045284 g0 : 0.000332 g : 0.007815 g+1 : 0.001609 g-1 : 0.000393 g+2 : 0.001042 g-2 : 0.000649 g+3 : 0.000624 g-3 : 0.000073 g+4 : 0.001464 g-4 : 0.001629 2 C s : 2.597098 s : 2.597098 pz : 0.804639 p : 2.740696 px : 0.983993 py : 0.952064 dz2 : 0.041895 d : 0.491864 dxz : 0.084191 dyz : 0.036974 dx2y2 : 0.146464 dxy : 0.182340 f0 : 0.002964 f : 0.050300 f+1 : 0.003777 f-1 : 0.003425 f+2 : 0.006607 f-2 : 0.005760 f+3 : 0.009555 f-3 : 0.018214 g0 : 0.000099 g : 0.002552 g+1 : 0.000392 g-1 : 0.000225 g+2 : 0.000295 g-2 : 0.000370 g+3 : 0.000139 g-3 : 0.000047 g+4 : 0.000355 g-4 : 0.000630 3 C s : 2.595565 s : 2.595565 pz : 0.767113 p : 2.718406 px : 0.983939 py : 0.967354 dz2 : 0.041630 d : 0.526840 dxz : 0.087992 dyz : 0.050973 dx2y2 : 0.146760 dxy : 0.199486 f0 : 0.002745 f : 0.052043 f+1 : 0.003567 f-1 : 0.003422 f+2 : 0.009432 f-2 : 0.003626 f+3 : 0.009407 f-3 : 0.019843 g0 : 0.000092 g : 0.002537 g+1 : 0.000399 g-1 : 0.000257 g+2 : 0.000338 g-2 : 0.000329 g+3 : 0.000131 g-3 : 0.000021 g+4 : 0.000523 g-4 : 0.000447 4 C s : 2.598757 s : 2.598757 pz : 0.815577 p : 2.785647 px : 0.976974 py : 0.993096 dz2 : 0.058293 d : 0.664367 dxz : 0.067714 dyz : 0.111696 dx2y2 : 0.229419 dxy : 0.197245 f0 : 0.004586 f : 0.066799 f+1 : 0.004449 f-1 : 0.004096 f+2 : 0.004702 f-2 : 0.010272 f+3 : 0.011260 f-3 : 0.027435 g0 : 0.000119 g : 0.003192 g+1 : 0.000254 g-1 : 0.000443 g+2 : 0.000375 g-2 : 0.000383 g+3 : 0.000235 g-3 : 0.000054 g+4 : 0.000700 g-4 : 0.000628 5 C s : 2.637827 s : 2.637827 pz : 0.659257 p : 2.601718 px : 0.965120 py : 0.977341 dz2 : 0.064903 d : 0.851593 dxz : 0.100817 dyz : 0.079777 dx2y2 : 0.315148 dxy : 0.290948 f0 : 0.006391 f : 0.116363 f+1 : 0.005571 f-1 : 0.009479 f+2 : 0.011267 f-2 : 0.012267 f+3 : 0.021818 f-3 : 0.049568 g0 : 0.000415 g : 0.010306 g+1 : 0.000693 g-1 : 0.001354 g+2 : 0.001063 g-2 : 0.001106 g+3 : 0.000843 g-3 : 0.000078 g+4 : 0.002731 g-4 : 0.002023 6 O s : 3.294924 s : 3.294924 pz : 1.231879 p : 4.310377 px : 1.567707 py : 1.510792 dz2 : 0.014256 d : 0.149097 dxz : 0.007779 dyz : 0.020256 dx2y2 : 0.057710 dxy : 0.049096 f0 : 0.001224 f : 0.016719 f+1 : 0.000856 f-1 : 0.001434 f+2 : 0.000593 f-2 : 0.001767 f+3 : 0.003285 f-3 : 0.007560 g0 : 0.000061 g : 0.001600 g+1 : 0.000052 g-1 : 0.000141 g+2 : 0.000099 g-2 : 0.000128 g+3 : 0.000154 g-3 : 0.000014 g+4 : 0.000597 g-4 : 0.000354 7 C s : 2.590480 s : 2.590480 pz : 0.788670 p : 2.726900 px : 0.976397 py : 0.961833 dz2 : 0.043882 d : 0.501145 dxz : 0.094721 dyz : 0.037086 dx2y2 : 0.164650 dxy : 0.160806 f0 : 0.002989 f : 0.052103 f+1 : 0.004054 f-1 : 0.003319 f+2 : 0.007528 f-2 : 0.005998 f+3 : 0.009435 f-3 : 0.018781 g0 : 0.000099 g : 0.002606 g+1 : 0.000463 g-1 : 0.000210 g+2 : 0.000344 g-2 : 0.000311 g+3 : 0.000152 g-3 : 0.000035 g+4 : 0.000378 g-4 : 0.000614 8 C s : 2.583087 s : 2.583087 pz : 0.821950 p : 2.657794 px : 0.966097 py : 0.869747 dz2 : 0.071321 d : 0.854830 dxz : 0.141912 dyz : 0.127478 dx2y2 : 0.236478 dxy : 0.277642 f0 : 0.007776 f : 0.118919 f+1 : 0.007816 f-1 : 0.007792 f+2 : 0.008988 f-2 : 0.022451 f+3 : 0.020576 f-3 : 0.043521 g0 : 0.000341 g : 0.007406 g+1 : 0.000954 g-1 : 0.000923 g+2 : 0.000538 g-2 : 0.001094 g+3 : 0.000467 g-3 : 0.000226 g+4 : 0.001503 g-4 : 0.001360 9 O s : 3.040408 s : 3.040408 pz : 1.520227 p : 4.159805 px : 1.427050 py : 1.212527 dz2 : 0.019646 d : 0.188802 dxz : 0.022605 dyz : 0.026590 dx2y2 : 0.060220 dxy : 0.059741 f0 : 0.002098 f : 0.017634 f+1 : 0.000760 f-1 : 0.001511 f+2 : 0.000251 f-2 : 0.002951 f+3 : 0.004657 f-3 : 0.005406 g0 : 0.000050 g : 0.001176 g+1 : 0.000120 g-1 : 0.000149 g+2 : 0.000096 g-2 : 0.000143 g+3 : 0.000196 g-3 : 0.000057 g+4 : 0.000042 g-4 : 0.000324 10 H s : 0.659332 s : 0.659332 pz : 0.132370 p : 0.497259 px : 0.108151 py : 0.256738 dz2 : 0.015872 d : 0.181797 dxz : 0.008884 dyz : 0.053705 dx2y2 : 0.057004 dxy : 0.046333 f0 : 0.001403 f : 0.010201 f+1 : 0.000329 f-1 : 0.001146 f+2 : 0.001297 f-2 : 0.001128 f+3 : 0.001958 f-3 : 0.002941 11 H s : 0.790431 s : 0.790431 pz : 0.066199 p : 0.225936 px : 0.061250 py : 0.098486 dz2 : 0.004541 d : 0.059761 dxz : 0.004225 dyz : 0.015868 dx2y2 : 0.018926 dxy : 0.016202 f0 : 0.000211 f : 0.001659 f+1 : 0.000060 f-1 : 0.000140 f+2 : 0.000142 f-2 : 0.000239 f+3 : 0.000295 f-3 : 0.000571 12 H s : 0.789963 s : 0.789963 pz : 0.065101 p : 0.229121 px : 0.073344 py : 0.090676 dz2 : 0.004554 d : 0.058781 dxz : 0.006454 dyz : 0.012392 dx2y2 : 0.021247 dxy : 0.014134 f0 : 0.000196 f : 0.001631 f+1 : 0.000080 f-1 : 0.000121 f+2 : 0.000049 f-2 : 0.000308 f+3 : 0.000312 f-3 : 0.000566 13 H s : 0.820823 s : 0.820823 pz : 0.040099 p : 0.208356 px : 0.062503 py : 0.105754 dz2 : 0.004834 d : 0.051598 dxz : 0.003220 dyz : 0.010764 dx2y2 : 0.017038 dxy : 0.015742 f0 : 0.000131 f : 0.001372 f+1 : 0.000062 f-1 : 0.000134 f+2 : 0.000096 f-2 : 0.000158 f+3 : 0.000313 f-3 : 0.000478 14 H s : 0.779660 s : 0.779660 pz : 0.063674 p : 0.235353 px : 0.072593 py : 0.099086 dz2 : 0.004605 d : 0.060041 dxz : 0.004537 dyz : 0.015333 dx2y2 : 0.019653 dxy : 0.015913 f0 : 0.000205 f : 0.001644 f+1 : 0.000064 f-1 : 0.000138 f+2 : 0.000130 f-2 : 0.000245 f+3 : 0.000286 f-3 : 0.000577 15 H s : 0.670037 s : 0.670037 pz : 0.133234 p : 0.464089 px : 0.155555 py : 0.175301 dz2 : 0.014999 d : 0.180221 dxz : 0.015814 dyz : 0.049282 dx2y2 : 0.046774 dxy : 0.053353 f0 : 0.001494 f : 0.010519 f+1 : 0.000451 f-1 : 0.000992 f+2 : 0.000740 f-2 : 0.001833 f+3 : 0.002013 f-3 : 0.002996 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.3513 8.0000 -0.3513 2.1536 2.1536 0.0000 1 C 5.8293 6.0000 0.1707 4.0435 4.0435 0.0000 2 C 6.1237 6.0000 -0.1237 3.9716 3.9716 -0.0000 3 C 6.0972 6.0000 -0.0972 4.0384 4.0384 -0.0000 4 C 5.9719 6.0000 0.0281 3.8511 3.8511 -0.0000 5 C 5.8269 6.0000 0.1731 4.0697 4.0697 0.0000 6 O 8.3652 8.0000 -0.3652 2.1043 2.1043 0.0000 7 C 6.0895 6.0000 -0.0895 3.9510 3.9510 -0.0000 8 C 5.8359 6.0000 0.1641 3.9534 3.9534 0.0000 9 O 8.3836 8.0000 -0.3836 2.1230 2.1230 -0.0000 10 H 0.7269 1.0000 0.2731 1.0191 1.0191 0.0000 11 H 0.8886 1.0000 0.1114 1.0286 1.0286 -0.0000 12 H 0.9018 1.0000 0.0982 1.0359 1.0359 -0.0000 13 H 0.9567 1.0000 0.0433 1.0214 1.0214 0.0000 14 H 0.9067 1.0000 0.0933 1.0384 1.0384 -0.0000 15 H 0.7449 1.0000 0.2551 1.0234 1.0234 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1066 B( 0-O , 10-H ) : 0.9379 B( 1-C , 2-C ) : 1.3712 B( 1-C , 8-C ) : 1.3413 B( 2-C , 3-C ) : 1.4331 B( 2-C , 11-H ) : 0.9837 B( 3-C , 4-C ) : 1.3689 B( 3-C , 12-H ) : 0.9839 B( 4-C , 5-C ) : 1.0534 B( 4-C , 7-C ) : 1.3155 B( 5-C , 6-O ) : 1.9253 B( 5-C , 13-H ) : 0.9631 B( 7-C , 8-C ) : 1.4451 B( 7-C , 14-H ) : 0.9973 B( 8-C , 9-O ) : 1.0286 B( 9-O , 15-H ) : 0.9641 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 51 sec Total time .... 51.800 sec Sum of individual times .... 49.854 sec ( 96.2%) SCF preparation .... 0.556 sec ( 1.1%) Fock matrix formation .... 44.161 sec ( 85.3%) Startup .... 0.175 sec ( 0.4% of F) Split-RI-J .... 36.519 sec ( 82.7% of F) XC integration .... 8.653 sec ( 19.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.279 sec ( 14.8% of XC) Density eval. .... 2.676 sec ( 30.9% of XC) XC-Functional eval. .... 0.052 sec ( 0.6% of XC) XC-Potential eval. .... 4.140 sec ( 47.8% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.602 sec ( 1.2%) Total Energy calculation .... 0.243 sec ( 0.5%) Population analysis .... 0.162 sec ( 0.3%) Orbital Transformation .... 0.512 sec ( 1.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.801 sec ( 3.5%) SOSCF solution .... 1.818 sec ( 3.5%) Finished LeanSCF after 51.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 131.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 16 Number of basis functions ... 1108 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 ( 16 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0243, 0.2433, -0.0184) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 1.1 sec) Calculating integrals ... SD/FC/EFG integrals done ( 0.9 sec) Property integrals calculated in 2.1 sec Maximum memory used throughout the entire PROPINT-calculation: 133.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -495.690233730713 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 16 Number of basis functions ... 1108 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 ... -0.024273 0.243349 -0.018381 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 48 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 ... 1108 Dimension of the CPSCF-problem ... 38592 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 = 3.9452e-17 ( 0.4 sec 12/ 12 done) CP-SCF equations solved in 0.4 sec Response densities calculated in 0.3 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1108 Dimension of the CPSCF-problem ... 38592 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 = 6.4724e-01 ( 5.1 sec 0/ 28 done) ITERATION 1: ||err||_max = 6.1783e-02 ( 5.2 sec 0/ 28 done) ITERATION 2: ||err||_max = 1.6902e-02 ( 5.2 sec 0/ 28 done) ITERATION 3: ||err||_max = 2.5236e-03 ( 5.2 sec 2/ 28 done) ITERATION 4: ||err||_max = 3.3546e-04 ( 4.9 sec 24/ 28 done) ITERATION 5: ||err||_max = 4.6875e-05 ( 0.8 sec 28/ 28 done) CP-SCF equations solved in 26.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 631.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 16 Number of basis functions ... 1108 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 ... -0.024273 0.243349 -0.018381 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, 9 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 : -495.6902337307133166 Eh Basis : AO X Y Z Electronic contribution: -0.798542696 1.495235421 -0.118282499 Nuclear contribution : -0.285523503 -1.381544523 0.100868260 ----------------------------------------- Total Dipole Moment : -1.084066199 0.113690898 -0.017414239 ----------------------------------------- Magnitude (a.u.) : 1.090150631 Magnitude (Debye) : 2.770942694 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.093913 0.030409 0.022971 Rotational constants in MHz : 2815.437331 911.646520 688.657362 Dipole components along the rotational axes: x,y,z [a.u.] : -1.076230 0.173656 0.000111 x,y,z [Debye]: -2.735560 0.441399 0.000283 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 9 ---- Number of nuclear pairs to calculate DSO terms: 9 Number of nuclear pairs to calculate PSO terms: 9 Number of nuclear pairs to calculate FC terms: 9 Number of nuclear pairs to calculate SD terms: 9 Number of nuclear pairs to calculate SD/FC terms: 9 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.2 sec) Processing PSO nuclear pairs ... done ( 0.4 sec) Processing SD/FC nuclear pairs ... done ( 0.7 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5719 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6434 -1.8348 0.1403 -4.1147 0.1591 -0.3522 0.3123 -0.3356 -4.0912 Paramagnetic contribution to J (Hz): 3.6292 1.5530 -0.1181 3.8077 0.0048 0.3261 -0.2882 0.3098 3.9433 Fermi-contact contribution to J (Hz): -0.2146 0.0000 0.0000 0.0000 -0.2146 0.0000 0.0000 0.0000 -0.2146 Spin-dipolar contribution to J (Hz): -0.0493 -0.0176 0.0010 0.1503 -0.0589 0.0054 -0.0115 0.0042 -0.0034 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1939 0.3270 -0.0298 0.3270 -0.2132 0.0501 -0.0298 0.0501 0.4071 Total spin-spin coupling tensor J (Hz): -0.4721 0.0275 -0.0066 0.1703 -0.3228 0.0294 -0.0173 0.0284 0.0412 Diagonalized JT*J matrix: J[10,11](DSO) -4.119 -2.385 -1.072 iso= -2.525 J[10,11](PSO) 3.969 2.324 1.285 iso= 2.526 J[10,11](FC) -0.215 -0.215 -0.215 iso= -0.215 J[10,11](SD) -0.003 -0.012 -0.096 iso= -0.037 J[10,11](SD/FC) 0.411 0.011 -0.423 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 0.043 -0.277 -0.520 iso= -0.251 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4740 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8388 -0.3326 0.0451 2.4106 -2.2733 0.0562 -0.1600 0.0345 -1.7807 Paramagnetic contribution to J (Hz): -0.7266 0.3658 -0.0463 -2.2849 2.2840 -0.0596 0.1518 -0.0386 1.7337 Fermi-contact contribution to J (Hz): -0.0238 0.0000 0.0000 0.0000 -0.0238 0.0000 0.0000 0.0000 -0.0238 Spin-dipolar contribution to J (Hz): -0.0213 0.0083 -0.0010 -0.0211 0.0223 -0.0001 0.0011 0.0001 0.0227 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0748 0.1040 -0.0093 0.1040 -0.0610 0.0153 -0.0093 0.0153 0.1358 Total spin-spin coupling tensor J (Hz): -0.0076 0.1455 -0.0115 0.2087 -0.0518 0.0118 -0.0163 0.0114 0.0878 Diagonalized JT*J matrix: J[10,14](DSO) -1.777 -0.896 -0.543 iso= -1.072 J[10,14](PSO) 1.730 0.987 0.574 iso= 1.097 J[10,14](FC) -0.024 -0.024 -0.024 iso= -0.024 J[10,14](SD) 0.023 0.009 -0.008 iso= 0.008 J[10,14](SD/FC) 0.137 0.017 -0.153 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 0.089 0.093 -0.154 iso= 0.009 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0162 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3487 1.4087 -0.0876 6.2967 -1.3553 -0.1294 -0.4506 -0.1645 -3.7206 Paramagnetic contribution to J (Hz): 1.4974 -0.6154 0.0313 -5.7982 1.6407 0.0949 0.4162 0.1322 3.4941 Fermi-contact contribution to J (Hz): -0.2896 0.0000 0.0000 0.0000 -0.2896 0.0000 0.0000 0.0000 -0.2896 Spin-dipolar contribution to J (Hz): -0.0907 -0.1454 0.0101 -0.0692 -0.0768 0.0046 0.0047 0.0045 -0.0066 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1539 -0.6032 0.0393 -0.6032 -0.4513 0.0745 0.0393 0.0745 0.6052 Total spin-spin coupling tensor J (Hz): -0.3855 0.0447 -0.0069 -0.1739 -0.5324 0.0446 0.0096 0.0468 0.0826 Diagonalized JT*J matrix: J[10,15](DSO) -3.729 -4.475 1.779 iso= -2.142 J[10,15](PSO) 3.501 4.128 -0.996 iso= 2.211 J[10,15](FC) -0.290 -0.290 -0.290 iso= -0.290 J[10,15](SD) -0.006 -0.001 -0.167 iso= -0.058 J[10,15](SD/FC) 0.610 0.273 -0.883 iso= 0.000 --------------- --------------- --------------- --------------- J[10,15](Total) 0.086 -0.364 -0.557 iso= -0.278 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5334 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.6809 4.2660 -0.2808 -2.9924 -3.4171 0.1481 0.2631 0.2069 -1.1303 Paramagnetic contribution to J (Hz): -2.7804 -4.3400 0.2971 3.3222 2.5482 -0.1118 -0.2771 -0.1739 0.7075 Fermi-contact contribution to J (Hz): 8.6810 0.0000 0.0000 0.0000 8.6810 0.0000 0.0000 0.0000 8.6810 Spin-dipolar contribution to J (Hz): 0.1473 0.2238 -0.0151 -0.2107 0.0934 -0.0142 0.0178 -0.0107 -0.0735 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2254 -0.0151 -0.0021 -0.0151 0.0408 0.0105 -0.0021 0.0105 0.1846 Total spin-spin coupling tensor J (Hz): 9.5033 0.1347 -0.0010 0.1040 7.9464 0.0326 0.0017 0.0327 8.3694 Diagonalized JT*J matrix: J[11,12](DSO) -3.486 -1.117 3.737 iso= -0.289 J[11,12](PSO) 2.606 0.697 -2.827 iso= 0.158 J[11,12](FC) 8.681 8.681 8.681 iso= 8.681 J[11,12](SD) 0.094 -0.074 0.148 iso= 0.056 J[11,12](SD/FC) 0.041 0.185 -0.226 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 7.935 8.372 9.512 iso= 8.606 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7720 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5987 2.0055 -0.1364 -0.5158 -1.4681 0.0223 0.0524 0.0428 -1.1169 Paramagnetic contribution to J (Hz): -0.4753 -1.9464 0.1333 0.5779 1.4449 -0.0234 -0.0557 -0.0440 1.0716 Fermi-contact contribution to J (Hz): 0.0363 0.0000 0.0000 0.0000 0.0363 0.0000 0.0000 0.0000 0.0363 Spin-dipolar contribution to J (Hz): 0.0027 0.0028 -0.0003 -0.0083 0.0094 0.0001 0.0005 0.0002 0.0114 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0523 -0.0029 -0.0006 -0.0029 -0.0006 0.0040 -0.0006 0.0040 0.0528 Total spin-spin coupling tensor J (Hz): 0.1101 0.0590 -0.0040 0.0509 0.0220 0.0029 -0.0034 0.0030 0.0552 Diagonalized JT*J matrix: J[11,13](DSO) -1.642 -1.114 0.770 iso= -0.662 J[11,13](PSO) 1.601 1.069 -0.628 iso= 0.680 J[11,13](FC) 0.036 0.036 0.036 iso= 0.036 J[11,13](SD) 0.010 0.011 0.002 iso= 0.008 J[11,13](SD/FC) -0.009 0.053 -0.044 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) -0.005 0.055 0.136 iso= 0.062 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3942 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.3648 4.8995 -0.3649 -1.2749 1.1000 0.0668 0.0970 0.1171 2.1260 Paramagnetic contribution to J (Hz): -1.9544 -4.2960 0.3262 1.8501 -1.1835 -0.0844 -0.1336 -0.1344 -2.5058 Fermi-contact contribution to J (Hz): 0.0925 0.0000 0.0000 0.0000 0.0925 0.0000 0.0000 0.0000 0.0925 Spin-dipolar contribution to J (Hz): 0.1044 -0.1074 0.0094 0.1726 0.0727 -0.0068 -0.0117 -0.0093 -0.0377 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3131 0.5204 -0.0343 0.5204 -0.1397 0.0022 -0.0343 0.0022 -0.1734 Total spin-spin coupling tensor J (Hz): 0.9203 1.0166 -0.0636 1.2683 -0.0579 -0.0222 -0.0826 -0.0244 -0.4984 Diagonalized JT*J matrix: J[12,13](DSO) 2.134 -0.080 3.536 iso= 1.864 J[12,13](PSO) -2.515 -0.369 -2.760 iso= -1.881 J[12,13](FC) 0.092 0.092 0.092 iso= 0.092 J[12,13](SD) -0.038 0.054 0.124 iso= 0.046 J[12,13](SD/FC) -0.173 -0.460 0.633 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) -0.500 -0.763 1.626 iso= 0.121 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3287 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.6074 0.4360 -0.0393 -1.2180 1.1571 -0.3069 0.0848 -0.2942 -2.7836 Paramagnetic contribution to J (Hz): 3.4978 -0.4419 0.0394 1.1827 -1.0301 0.2918 -0.0825 0.2794 2.7145 Fermi-contact contribution to J (Hz): 1.9054 0.0000 0.0000 0.0000 1.9054 0.0000 0.0000 0.0000 1.9054 Spin-dipolar contribution to J (Hz): -0.0023 0.0546 -0.0043 -0.0601 -0.0147 0.0016 0.0044 0.0025 0.0125 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0975 0.0341 -0.0035 0.0341 -0.3073 0.0393 -0.0035 0.0393 0.2100 Total spin-spin coupling tensor J (Hz): 1.8909 0.0828 -0.0077 -0.0613 1.7104 0.0258 0.0031 0.0270 2.0587 Diagonalized JT*J matrix: J[12,14](DSO) 1.212 -3.639 -2.806 iso= -1.745 J[12,14](PSO) -1.082 3.528 2.736 iso= 1.727 J[12,14](FC) 1.905 1.905 1.905 iso= 1.905 J[12,14](SD) -0.014 -0.003 0.013 iso= -0.002 J[12,14](SD/FC) -0.313 0.100 0.213 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 1.708 1.891 2.061 iso= 1.887 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7909 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5268 -1.7113 0.1291 -3.1198 0.3013 -0.2516 0.2360 -0.2416 -2.7002 Paramagnetic contribution to J (Hz): 2.4511 1.5621 -0.1177 3.0386 -0.2255 0.2374 -0.2297 0.2268 2.5965 Fermi-contact contribution to J (Hz): 0.2888 0.0000 0.0000 0.0000 0.2888 0.0000 0.0000 0.0000 0.2888 Spin-dipolar contribution to J (Hz): -0.0447 0.0547 -0.0044 0.0104 -0.0135 0.0004 -0.0011 0.0008 -0.0089 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1566 0.1630 -0.0158 0.1630 -0.1164 0.0307 -0.0158 0.0307 0.2731 Total spin-spin coupling tensor J (Hz): 0.0118 0.0685 -0.0088 0.0922 0.2347 0.0169 -0.0106 0.0167 0.4494 Diagonalized JT*J matrix: J[13,14](DSO) -0.556 -1.649 -2.720 iso= -1.642 J[13,14](PSO) 0.576 1.630 2.615 iso= 1.607 J[13,14](FC) 0.289 0.289 0.289 iso= 0.289 J[13,14](SD) -0.062 0.004 -0.009 iso= -0.022 J[13,14](SD/FC) -0.261 -0.015 0.276 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) -0.014 0.259 0.451 iso= 0.232 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4312 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2450 2.1608 -0.1567 -5.8768 0.6317 0.0924 0.4439 0.1569 2.4830 Paramagnetic contribution to J (Hz): -2.5006 -2.6161 0.1998 5.4807 -1.1487 -0.0840 -0.4054 -0.1489 -2.8451 Fermi-contact contribution to J (Hz): 0.3844 0.0000 0.0000 0.0000 0.3844 0.0000 0.0000 0.0000 0.3844 Spin-dipolar contribution to J (Hz): 0.2294 -0.0224 0.0028 0.1144 0.2547 -0.0129 -0.0072 -0.0145 0.0697 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4331 -0.1637 0.0157 -0.1637 -0.3962 0.0261 0.0157 0.0261 -0.0370 Total spin-spin coupling tensor J (Hz): 1.7913 -0.6415 0.0615 -0.4453 -0.2740 0.0216 0.0470 0.0195 0.0550 Diagonalized JT*J matrix: J[14,15](DSO) 2.491 -0.212 4.080 iso= 2.120 J[14,15](PSO) -2.853 -0.437 -3.205 iso= -2.165 J[14,15](FC) 0.384 0.384 0.384 iso= 0.384 J[14,15](SD) 0.069 0.280 0.205 iso= 0.185 J[14,15](SD/FC) -0.035 -0.417 0.452 iso= -0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 0.056 -0.401 1.917 iso= 0.524 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 -0.251 0.000 0.000 0.009 -0.278 11 H -0.251 0.000 8.606 0.062 0.000 0.000 12 H 0.000 8.606 0.000 0.121 1.887 0.000 13 H 0.000 0.062 0.121 0.000 0.232 0.000 14 H 0.009 0.000 1.887 0.232 0.000 0.524 15 H -0.278 0.000 0.000 0.000 0.524 0.000 NMR spin-spin coupling calculation done in 1.3 sec Maximum memory used throughout the entire PROP-calculation: 135.5 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 ... 91.856 sec (= 1.531 min) Startup calculation ... 4.507 sec (= 0.075 min) 4.9 % SCF iterations ... 53.663 sec (= 0.894 min) 58.4 % Property integrals ... 2.882 sec (= 0.048 min) 3.1 % SCF Response ... 28.582 sec (= 0.476 min) 31.1 % Property calculations ... 2.223 sec (= 0.037 min) 2.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 32 seconds 589 msec