***************** * 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 11:48:23 2026 * Host name: algochem-pc1 * Process ID: 14619 * Working dir.: /home/kilian/NMRProject/Vanilla/3-Hydroxybenzaldehyd *********************************** *************************************** 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 -2.195692 -1.699845 0.386084 C -1.273546 -0.726449 0.161020 C -1.623221 0.600222 -0.164647 C -0.625719 1.565800 -0.386815 C 0.725980 1.225118 -0.288580 C 1.077809 -0.102793 0.037366 C 2.509790 -0.486782 0.147293 O 3.448026 0.272141 -0.025421 C 0.086944 -1.073563 0.261099 H -3.086890 -1.317170 0.283819 H -2.687662 0.877956 -0.244443 H -0.922412 2.595212 -0.639593 H 1.530564 1.955614 -0.456038 H 2.676860 -1.575654 0.412993 H 0.359169 -2.109809 0.515862 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -4.149257 -3.212242 0.729593 1 C 6.0000 0 12.011 -2.406653 -1.372790 0.304284 2 C 6.0000 0 12.011 -3.067443 1.134255 -0.311138 3 C 6.0000 0 12.011 -1.182438 2.958933 -0.730974 4 C 6.0000 0 12.011 1.371903 2.315138 -0.545337 5 C 6.0000 0 12.011 2.036764 -0.194251 0.070612 6 C 6.0000 0 12.011 4.742816 -0.919885 0.278343 7 O 8.0000 0 15.999 6.515825 0.514272 -0.048039 8 C 6.0000 0 12.011 0.164300 -2.028740 0.493406 9 H 1.0000 0 1.008 -5.833377 -2.489091 0.536340 10 H 1.0000 0 1.008 -5.078945 1.659096 -0.461930 11 H 1.0000 0 1.008 -1.743106 4.904240 -1.208656 12 H 1.0000 0 1.008 2.892347 3.695575 -0.861787 13 H 1.0000 0 1.008 5.058532 -2.977555 0.780444 14 H 1.0000 0 1.008 0.678731 -3.986961 0.974838 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.359598037005 0.00000000 0.00000000 C 2 1 0 1.410101961829 122.93068713 0.00000000 C 3 2 1 1.405955096833 120.44435335 179.99478027 C 4 3 2 1.397427825310 120.51257691 0.00000000 C 5 4 3 1.411868288502 119.11494532 0.00000000 C 6 5 4 1.486640871835 120.00237586 180.01145739 O 7 6 5 1.219049235027 124.75513998 0.00000000 C 6 5 4 1.405085156286 120.71993463 0.00000000 H 1 2 3 0.975260047912 108.75400584 359.94085299 H 3 2 1 1.102967913791 119.53352732 0.00000000 H 4 3 2 1.100732719272 119.16534092 180.01273676 H 5 4 3 1.099555365062 122.35205306 180.00231716 H 7 6 5 1.133203912491 114.05018062 180.00760296 H 9 6 5 1.101279441972 120.83822087 180.02564776 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.569267942156 0.00000000 0.00000000 C 2 1 0 2.664706528763 122.93068713 0.00000000 C 3 2 1 2.656870089606 120.44435335 179.99478027 C 4 3 2 2.640755881757 120.51257691 0.00000000 C 5 4 3 2.668044402437 119.11494532 0.00000000 C 6 5 4 2.809344107262 120.00237586 180.01145739 O 7 6 5 2.303669197968 124.75513998 0.00000000 C 6 5 4 2.655226140218 120.71993463 0.00000000 H 1 2 3 1.842974399909 108.75400584 359.94085299 H 3 2 1 2.084307291568 119.53352732 0.00000000 H 4 3 2 2.080083386071 119.16534092 180.01273676 H 5 4 3 2.077858509050 122.35205306 180.00231716 H 7 6 5 2.141445048495 114.05018062 180.00760296 H 9 6 5 2.081116542245 120.83822087 180.02564776 --------------------- 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 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type 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 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type 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 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type 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 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type 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 6C basis set group => 2 Atom 7O basis set group => 1 Atom 8C basis set group => 2 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 15 Number of basis functions ... 1023 Number of shells ... 315 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 ... 5253 # of shells in Aux-J ... 1179 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5253 # of shells in Aux-JK ... 1179 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5253 # of shells in Aux-C ... 1179 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 315 => 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 ... 49770 Shell pairs after pre-screening ... 35285 Total number of primitive shell pairs ... 95082 Primitive shell pairs kept ... 53494 la=0 lb=0: 4764 shell pairs la=1 lb=0: 7896 shell pairs la=1 lb=1: 3357 shell pairs la=2 lb=0: 4987 shell pairs la=2 lb=1: 4236 shell pairs la=2 lb=2: 1376 shell pairs la=3 lb=0: 2566 shell pairs la=3 lb=1: 2210 shell pairs la=3 lb=2: 1382 shell pairs la=3 lb=3: 381 shell pairs la=4 lb=0: 789 shell pairs la=4 lb=1: 649 shell pairs la=4 lb=2: 427 shell pairs la=4 lb=3: 227 shell pairs la=4 lb=4: 38 shell pairs Checking whether 4 symmetric matrices of dimension 1023 fit in memory :Max Core in MB = 4096.00 MB in use = 51.19 MB left = 4044.81 MB needed = 15.98 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.881504666759 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.055e-06 Time for diagonalization ... 0.081 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.048 sec Total time needed ... 0.134 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 ... 77244 Total number of batches ... 1214 Average number of points per batch ... 63 Average number of grid points per atom ... 5150 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.3 seconds Maximum memory used throughout the entire STARTUP-calculation: 105.7 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 .... 5253 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 64 Basis Dimension Dim .... 1023 Nuclear Repulsion ENuc .... 396.8815046668 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.1 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 63.995619719 EX = -53.817022068 EC = -2.126904635 EX+EC = -55.943926703 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 1.2 sec Maximum memory used throughout the entire GUESS-calculation: 89.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -420.2763566287006824 0.00e+00 9.98e-04 3.49e-02 2.59e-01 0.700 2.9 Warning: op=0 Small HOMO/LUMO gap ( 0.098) - skipping pre-diagonalization Will do a full diagonalization 2 -420.3856706675230726 -1.09e-01 6.99e-04 1.45e-02 7.67e-02 0.700 3.2 ***Turning on AO-DIIS*** 3 -420.4199718506977206 -3.43e-02 3.25e-04 6.74e-03 2.26e-02 0.700 2.8 4 -420.4415615613044110 -2.16e-02 5.28e-04 1.27e-02 1.30e-02 0.000 2.8 5 -420.4914837041110331 -4.99e-02 1.89e-04 4.98e-03 7.47e-03 0.000 2.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -420.4919769951123953 -4.93e-04 9.65e-05 2.75e-03 1.72e-03 2.9 *** Restarting incremental Fock matrix formation *** 7 -420.4920220384724416 -4.50e-05 9.47e-05 2.85e-03 4.01e-04 2.8 8 -420.4920067576404108 1.53e-05 2.30e-05 4.77e-04 1.09e-03 2.4 9 -420.4920294362511868 -2.27e-05 2.56e-05 7.60e-04 1.35e-04 2.4 10 -420.4920286314949180 8.05e-07 4.02e-06 1.80e-04 2.57e-04 2.3 11 -420.4920298503493541 -1.22e-06 1.53e-05 4.85e-04 1.30e-04 2.3 12 -420.4920298013058755 4.90e-08 6.92e-06 2.08e-04 1.29e-04 2.4 13 -420.4920301777667646 -3.76e-07 3.49e-06 9.82e-05 2.05e-05 2.2 14 -420.4920299055993382 2.72e-07 1.58e-06 4.15e-05 3.90e-05 2.2 15 -420.4920301831058396 -2.78e-07 1.56e-06 3.47e-05 1.09e-05 2.2 16 -420.4920304958387760 -3.13e-07 7.61e-07 1.17e-05 1.65e-05 2.1 17 -420.4920303317736625 1.64e-07 1.46e-06 5.51e-05 2.88e-06 2.3 18 -420.4920303119829441 1.98e-08 1.17e-06 4.25e-05 4.09e-06 2.8 19 -420.4920305067296340 -1.95e-07 1.79e-06 3.77e-05 6.26e-07 2.7 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -420.49203054840427 Eh -11442.16986 eV Components: Nuclear Repulsion : 396.88150466675881 Eh 10799.69479 eV Electronic Energy : -817.37353521516309 Eh -22241.86465 eV One Electron Energy: -1357.55286047219784 Eh -36940.89137 eV Two Electron Energy: 540.17932525703475 Eh 14699.02672 eV Virial components: Potential Energy : -839.02017677716640 Eh -22830.89971 eV Kinetic Energy : 418.52814622876213 Eh 11388.72985 eV Virial Ratio : 2.00469235901417 DFT components: N(Alpha) : 32.000009458191 electrons N(Beta) : 32.000009458191 electrons N(Total) : 64.000018916382 electrons E(X) : -54.694653120382 Eh E(C) : -2.129254189229 Eh E(XC) : -56.823907309611 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.9475e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7749e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7919e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7174e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.2632e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.3917e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.804741 -511.7030 1 2.0000 -18.748983 -510.1858 2 2.0000 -9.972436 -271.3638 3 2.0000 -9.971872 -271.3484 4 2.0000 -9.916688 -269.8468 5 2.0000 -9.915104 -269.8037 6 2.0000 -9.914045 -269.7749 7 2.0000 -9.912689 -269.7380 8 2.0000 -9.904375 -269.5117 9 2.0000 -0.998131 -27.1605 10 2.0000 -0.956482 -26.0272 11 2.0000 -0.793551 -21.5936 12 2.0000 -0.706652 -19.2290 13 2.0000 -0.688759 -18.7421 14 2.0000 -0.605425 -16.4744 15 2.0000 -0.564602 -15.3636 16 2.0000 -0.549217 -14.9450 17 2.0000 -0.483650 -13.1608 18 2.0000 -0.463037 -12.5999 19 2.0000 -0.437641 -11.9088 20 2.0000 -0.422270 -11.4906 21 2.0000 -0.394001 -10.7213 22 2.0000 -0.389769 -10.6062 23 2.0000 -0.384467 -10.4619 24 2.0000 -0.362752 -9.8710 25 2.0000 -0.359779 -9.7901 26 2.0000 -0.339037 -9.2257 27 2.0000 -0.319901 -8.7049 28 2.0000 -0.312574 -8.5056 29 2.0000 -0.252248 -6.8640 30 2.0000 -0.220217 -5.9924 31 2.0000 -0.218048 -5.9334 32 0.0000 -0.106657 -2.9023 33 0.0000 -0.056095 -1.5264 34 0.0000 -0.032741 -0.8909 35 0.0000 -0.013331 -0.3628 36 0.0000 -0.003078 -0.0838 37 0.0000 0.003977 0.1082 38 0.0000 0.021651 0.5891 39 0.0000 0.038165 1.0385 40 0.0000 0.038768 1.0549 41 0.0000 0.041767 1.1365 42 0.0000 0.055639 1.5140 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.350930 1 C : 0.233452 2 C : -0.148105 3 C : -0.065389 4 C : -0.140256 5 C : 0.055921 6 C : 0.177181 7 O : -0.339461 8 C : -0.126794 9 H : 0.242750 10 H : 0.063104 11 H : 0.103377 12 H : 0.142619 13 H : 0.045166 14 H : 0.107364 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.792557 s : 3.792557 pz : 1.756422 p : 4.517526 px : 1.236367 py : 1.524738 dz2 : 0.004597 d : 0.037799 dxz : 0.004950 dyz : 0.007042 dx2y2 : 0.009008 dxy : 0.012201 f0 : 0.000445 f : 0.002829 f+1 : 0.000497 f-1 : 0.000350 f+2 : 0.000080 f-2 : 0.000408 f+3 : 0.000471 f-3 : 0.000577 g0 : 0.000016 g : 0.000219 g+1 : 0.000012 g-1 : 0.000017 g+2 : 0.000006 g-2 : 0.000026 g+3 : 0.000014 g-3 : 0.000015 g+4 : 0.000047 g-4 : 0.000066 1 C s : 3.072337 s : 3.072337 pz : 0.930340 p : 2.519235 px : 0.788900 py : 0.799995 dz2 : 0.011472 d : 0.158725 dxz : 0.035931 dyz : 0.033135 dx2y2 : 0.058593 dxy : 0.019594 f0 : 0.001899 f : 0.015326 f+1 : 0.001318 f-1 : 0.001383 f+2 : 0.001211 f-2 : 0.002440 f+3 : 0.003745 f-3 : 0.003330 g0 : 0.000054 g : 0.000926 g+1 : 0.000077 g-1 : 0.000059 g+2 : 0.000053 g-2 : 0.000087 g+3 : 0.000084 g-3 : 0.000084 g+4 : 0.000234 g-4 : 0.000194 2 C s : 3.207607 s : 3.207607 pz : 0.983293 p : 2.856910 px : 0.961668 py : 0.911949 dz2 : 0.009633 d : 0.074811 dxz : 0.007752 dyz : 0.018676 dx2y2 : 0.020681 dxy : 0.018070 f0 : 0.001126 f : 0.008289 f+1 : 0.000853 f-1 : 0.001111 f+2 : 0.000642 f-2 : 0.001071 f+3 : 0.001784 f-3 : 0.001702 g0 : 0.000023 g : 0.000487 g+1 : 0.000016 g-1 : 0.000026 g+2 : 0.000034 g-2 : 0.000036 g+3 : 0.000046 g-3 : 0.000052 g+4 : 0.000123 g-4 : 0.000130 3 C s : 3.148100 s : 3.148100 pz : 0.939086 p : 2.809221 px : 0.901027 py : 0.969109 dz2 : 0.006208 d : 0.099103 dxz : 0.023527 dyz : 0.009818 dx2y2 : 0.029742 dxy : 0.029807 f0 : 0.001261 f : 0.008462 f+1 : 0.000804 f-1 : 0.000781 f+2 : 0.000761 f-2 : 0.001033 f+3 : 0.001979 f-3 : 0.001842 g0 : 0.000016 g : 0.000502 g+1 : 0.000038 g-1 : 0.000022 g+2 : 0.000024 g-2 : 0.000034 g+3 : 0.000052 g-3 : 0.000050 g+4 : 0.000126 g-4 : 0.000139 4 C s : 3.189379 s : 3.189379 pz : 0.935989 p : 2.837661 px : 0.959905 py : 0.941766 dz2 : 0.007665 d : 0.104341 dxz : 0.016871 dyz : 0.013345 dx2y2 : 0.023172 dxy : 0.043287 f0 : 0.001137 f : 0.008379 f+1 : 0.000757 f-1 : 0.000986 f+2 : 0.001175 f-2 : 0.000526 f+3 : 0.001747 f-3 : 0.002051 g0 : 0.000019 g : 0.000496 g+1 : 0.000031 g-1 : 0.000018 g+2 : 0.000038 g-2 : 0.000027 g+3 : 0.000052 g-3 : 0.000050 g+4 : 0.000144 g-4 : 0.000119 5 C s : 3.144572 s : 3.144572 pz : 0.948249 p : 2.641248 px : 0.838786 py : 0.854213 dz2 : 0.011593 d : 0.147023 dxz : 0.017100 dyz : 0.024738 dx2y2 : 0.046888 dxy : 0.046704 f0 : 0.001451 f : 0.010702 f+1 : 0.000911 f-1 : 0.001059 f+2 : 0.000944 f-2 : 0.001097 f+3 : 0.002576 f-3 : 0.002664 g0 : 0.000025 g : 0.000534 g+1 : 0.000027 g-1 : 0.000028 g+2 : 0.000034 g-2 : 0.000037 g+3 : 0.000056 g-3 : 0.000060 g+4 : 0.000131 g-4 : 0.000135 6 C s : 3.119116 s : 3.119116 pz : 0.743003 p : 2.514226 px : 0.844487 py : 0.926736 dz2 : 0.007168 d : 0.176130 dxz : 0.034384 dyz : 0.013538 dx2y2 : 0.092083 dxy : 0.028956 f0 : 0.001298 f : 0.012178 f+1 : 0.001052 f-1 : 0.000747 f+2 : 0.000727 f-2 : 0.002006 f+3 : 0.003695 f-3 : 0.002654 g0 : 0.000042 g : 0.001170 g+1 : 0.000082 g-1 : 0.000052 g+2 : 0.000044 g-2 : 0.000109 g+3 : 0.000064 g-3 : 0.000154 g+4 : 0.000307 g-4 : 0.000315 7 O s : 3.868485 s : 3.868485 pz : 1.327671 p : 4.428557 px : 1.523045 py : 1.577842 dz2 : 0.004038 d : 0.039247 dxz : 0.009458 dyz : 0.005620 dx2y2 : 0.010384 dxy : 0.009746 f0 : 0.000276 f : 0.002949 f+1 : 0.000200 f-1 : 0.000109 f+2 : 0.000100 f-2 : 0.000757 f+3 : 0.000922 f-3 : 0.000585 g0 : 0.000013 g : 0.000223 g+1 : 0.000025 g-1 : 0.000015 g+2 : 0.000006 g-2 : 0.000024 g+3 : 0.000012 g-3 : 0.000035 g+4 : 0.000038 g-4 : 0.000054 8 C s : 3.172006 s : 3.172006 pz : 0.968584 p : 2.855650 px : 0.896174 py : 0.990892 dz2 : 0.006361 d : 0.090267 dxz : 0.023822 dyz : 0.008466 dx2y2 : 0.026824 dxy : 0.024793 f0 : 0.001321 f : 0.008380 f+1 : 0.000861 f-1 : 0.000785 f+2 : 0.000804 f-2 : 0.001012 f+3 : 0.001766 f-3 : 0.001831 g0 : 0.000017 g : 0.000491 g+1 : 0.000034 g-1 : 0.000022 g+2 : 0.000025 g-2 : 0.000032 g+3 : 0.000048 g-3 : 0.000053 g+4 : 0.000127 g-4 : 0.000134 9 H s : 0.654726 s : 0.654726 pz : 0.039886 p : 0.092435 px : 0.024088 py : 0.028461 dz2 : 0.000646 d : 0.009835 dxz : 0.003657 dyz : 0.000632 dx2y2 : 0.002321 dxy : 0.002579 f0 : 0.000037 f : 0.000254 f+1 : 0.000031 f-1 : 0.000009 f+2 : 0.000035 f-2 : 0.000027 f+3 : 0.000066 f-3 : 0.000050 10 H s : 0.887873 s : 0.887873 pz : 0.019044 p : 0.045040 px : 0.013597 py : 0.012399 dz2 : 0.000266 d : 0.003951 dxz : 0.001403 dyz : 0.000166 dx2y2 : 0.000715 dxy : 0.001401 f0 : 0.000007 f : 0.000031 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000003 f+3 : 0.000005 f-3 : 0.000007 11 H s : 0.849954 s : 0.849954 pz : 0.017494 p : 0.042912 px : 0.011546 py : 0.013871 dz2 : 0.000366 d : 0.003731 dxz : 0.000216 dyz : 0.001152 dx2y2 : 0.000770 dxy : 0.001228 f0 : 0.000003 f : 0.000027 f+1 : 0.000001 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000005 f-3 : 0.000005 12 H s : 0.810874 s : 0.810874 pz : 0.015450 p : 0.042708 px : 0.016976 py : 0.010282 dz2 : 0.000259 d : 0.003773 dxz : 0.000824 dyz : 0.000590 dx2y2 : 0.001444 dxy : 0.000657 f0 : 0.000005 f : 0.000026 f+1 : 0.000002 f-1 : 0.000002 f+2 : 0.000001 f-2 : 0.000008 f+3 : 0.000006 f-3 : 0.000004 13 H s : 0.914778 s : 0.914778 pz : 0.009420 p : 0.036550 px : 0.009508 py : 0.017621 dz2 : 0.000408 d : 0.003489 dxz : 0.000155 dyz : 0.001005 dx2y2 : 0.000690 dxy : 0.001232 f0 : 0.000002 f : 0.000017 f+1 : 0.000000 f-1 : 0.000003 f+2 : 0.000004 f-2 : 0.000001 f+3 : 0.000005 f-3 : 0.000002 14 H s : 0.845150 s : 0.845150 pz : 0.016812 p : 0.043649 px : 0.012263 py : 0.014574 dz2 : 0.000385 d : 0.003807 dxz : 0.000164 dyz : 0.001214 dx2y2 : 0.000791 dxy : 0.001253 f0 : 0.000004 f : 0.000029 f+1 : 0.000001 f-1 : 0.000006 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000005 f-3 : 0.000005 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : 0.594812 1 C : -0.249468 2 C : 0.112523 3 C : 0.097694 4 C : 0.114570 5 C : -0.106554 6 C : -0.203315 7 O : 0.245686 8 C : 0.129928 9 H : -0.336331 10 H : -0.085130 11 H : -0.081508 12 H : -0.077588 13 H : -0.081274 14 H : -0.074047 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.051106 s : 3.051106 pz : 1.501571 p : 4.154903 px : 1.217849 py : 1.435482 dz2 : 0.020168 d : 0.180138 dxz : 0.022449 dyz : 0.023905 dx2y2 : 0.064180 dxy : 0.049436 f0 : 0.001703 f : 0.017867 f+1 : 0.001497 f-1 : 0.001103 f+2 : 0.000738 f-2 : 0.002930 f+3 : 0.004345 f-3 : 0.005551 g0 : 0.000093 g : 0.001174 g+1 : 0.000124 g-1 : 0.000086 g+2 : 0.000083 g-2 : 0.000153 g+3 : 0.000127 g-3 : 0.000138 g+4 : 0.000041 g-4 : 0.000328 1 C s : 2.588638 s : 2.588638 pz : 0.795297 p : 2.650293 px : 0.920434 py : 0.934563 dz2 : 0.080211 d : 0.881489 dxz : 0.139842 dyz : 0.139086 dx2y2 : 0.254339 dxy : 0.268011 f0 : 0.007591 f : 0.121518 f+1 : 0.008769 f-1 : 0.008317 f+2 : 0.010086 f-2 : 0.022896 f+3 : 0.035134 f-3 : 0.028725 g0 : 0.000613 g : 0.007530 g+1 : 0.000884 g-1 : 0.000718 g+2 : 0.000537 g-2 : 0.001017 g+3 : 0.000589 g-3 : 0.000472 g+4 : 0.001390 g-4 : 0.001310 2 C s : 2.599704 s : 2.599704 pz : 0.812074 p : 2.737346 px : 0.958064 py : 0.967208 dz2 : 0.050710 d : 0.497944 dxz : 0.033416 dyz : 0.091876 dx2y2 : 0.182730 dxy : 0.139212 f0 : 0.002760 f : 0.049994 f+1 : 0.003723 f-1 : 0.004326 f+2 : 0.005035 f-2 : 0.007869 f+3 : 0.013472 f-3 : 0.012809 g0 : 0.000221 g : 0.002489 g+1 : 0.000205 g-1 : 0.000273 g+2 : 0.000300 g-2 : 0.000267 g+3 : 0.000162 g-3 : 0.000203 g+4 : 0.000345 g-4 : 0.000513 3 C s : 2.601939 s : 2.601939 pz : 0.779860 p : 2.722284 px : 0.993861 py : 0.948563 dz2 : 0.039966 d : 0.524424 dxz : 0.105213 dyz : 0.036869 dx2y2 : 0.180809 dxy : 0.161568 f0 : 0.003180 f : 0.051137 f+1 : 0.004389 f-1 : 0.002595 f+2 : 0.005053 f-2 : 0.007904 f+3 : 0.014183 f-3 : 0.013833 g0 : 0.000146 g : 0.002523 g+1 : 0.000418 g-1 : 0.000176 g+2 : 0.000243 g-2 : 0.000344 g+3 : 0.000137 g-3 : 0.000131 g+4 : 0.000391 g-4 : 0.000539 4 C s : 2.595773 s : 2.595773 pz : 0.778863 p : 2.723660 px : 0.985097 py : 0.959700 dz2 : 0.045804 d : 0.511825 dxz : 0.067434 dyz : 0.061121 dx2y2 : 0.141499 dxy : 0.195967 f0 : 0.003011 f : 0.051662 f+1 : 0.003484 f-1 : 0.004037 f+2 : 0.008946 f-2 : 0.003709 f+3 : 0.014189 f-3 : 0.014285 g0 : 0.000178 g : 0.002510 g+1 : 0.000325 g-1 : 0.000194 g+2 : 0.000328 g-2 : 0.000246 g+3 : 0.000169 g-3 : 0.000153 g+4 : 0.000585 g-4 : 0.000332 5 C s : 2.601540 s : 2.601540 pz : 0.802680 p : 2.771649 px : 0.976905 py : 0.992064 dz2 : 0.065866 d : 0.663419 dxz : 0.074393 dyz : 0.108133 dx2y2 : 0.211483 dxy : 0.203544 f0 : 0.004402 f : 0.066764 f+1 : 0.004893 f-1 : 0.004378 f+2 : 0.007089 f-2 : 0.008984 f+3 : 0.018739 f-3 : 0.018279 g0 : 0.000259 g : 0.003182 g+1 : 0.000288 g-1 : 0.000289 g+2 : 0.000338 g-2 : 0.000302 g+3 : 0.000244 g-3 : 0.000237 g+4 : 0.000590 g-4 : 0.000636 6 C s : 2.640327 s : 2.640327 pz : 0.665477 p : 2.593752 px : 0.983395 py : 0.944880 dz2 : 0.063189 d : 0.842945 dxz : 0.136742 dyz : 0.054077 dx2y2 : 0.364898 dxy : 0.224039 f0 : 0.007013 f : 0.115908 f+1 : 0.009989 f-1 : 0.005406 f+2 : 0.005199 f-2 : 0.019486 f+3 : 0.040046 f-3 : 0.028769 g0 : 0.000593 g : 0.010383 g+1 : 0.001191 g-1 : 0.000692 g+2 : 0.000790 g-2 : 0.001181 g+3 : 0.000482 g-3 : 0.000842 g+4 : 0.001863 g-4 : 0.002750 7 O s : 3.293890 s : 3.293890 pz : 1.229527 p : 4.293460 px : 1.535029 py : 1.528904 dz2 : 0.014116 d : 0.148552 dxz : 0.017771 dyz : 0.012530 dx2y2 : 0.062398 dxy : 0.041739 f0 : 0.001199 f : 0.016787 f+1 : 0.001456 f-1 : 0.000874 f+2 : 0.000490 f-2 : 0.002264 f+3 : 0.006281 f-3 : 0.004221 g0 : 0.000073 g : 0.001626 g+1 : 0.000112 g-1 : 0.000077 g+2 : 0.000078 g-2 : 0.000142 g+3 : 0.000086 g-3 : 0.000142 g+4 : 0.000324 g-4 : 0.000591 8 C s : 2.593081 s : 2.593081 pz : 0.792269 p : 2.727152 px : 0.980472 py : 0.954411 dz2 : 0.042802 d : 0.496006 dxz : 0.096058 dyz : 0.036193 dx2y2 : 0.174018 dxy : 0.146935 f0 : 0.003478 f : 0.051284 f+1 : 0.004671 f-1 : 0.002624 f+2 : 0.005236 f-2 : 0.007533 f+3 : 0.013518 f-3 : 0.014225 g0 : 0.000153 g : 0.002548 g+1 : 0.000391 g-1 : 0.000174 g+2 : 0.000263 g-2 : 0.000313 g+3 : 0.000161 g-3 : 0.000141 g+4 : 0.000390 g-4 : 0.000560 9 H s : 0.675746 s : 0.675746 pz : 0.134480 p : 0.470014 px : 0.189488 py : 0.146046 dz2 : 0.015593 d : 0.180110 dxz : 0.054187 dyz : 0.010198 dx2y2 : 0.043075 dxy : 0.057056 f0 : 0.001407 f : 0.010461 f+1 : 0.001158 f-1 : 0.000379 f+2 : 0.001271 f-2 : 0.001260 f+3 : 0.002724 f-3 : 0.002261 10 H s : 0.793586 s : 0.793586 pz : 0.067528 p : 0.230128 px : 0.107708 py : 0.054892 dz2 : 0.004594 d : 0.059775 dxz : 0.018597 dyz : 0.001511 dx2y2 : 0.015179 dxy : 0.019894 f0 : 0.000209 f : 0.001641 f+1 : 0.000156 f-1 : 0.000044 f+2 : 0.000276 f-2 : 0.000099 f+3 : 0.000428 f-3 : 0.000429 11 H s : 0.795839 s : 0.795839 pz : 0.065623 p : 0.225479 px : 0.054876 py : 0.104981 dz2 : 0.005933 d : 0.058563 dxz : 0.002507 dyz : 0.016281 dx2y2 : 0.015086 dxy : 0.018756 f0 : 0.000143 f : 0.001626 f+1 : 0.000040 f-1 : 0.000244 f+2 : 0.000243 f-2 : 0.000148 f+3 : 0.000391 f-3 : 0.000416 12 H s : 0.784507 s : 0.784507 pz : 0.063096 p : 0.232124 px : 0.090930 py : 0.078099 dz2 : 0.005083 d : 0.059310 dxz : 0.010738 dyz : 0.008586 dx2y2 : 0.021115 dxy : 0.013787 f0 : 0.000177 f : 0.001647 f+1 : 0.000130 f-1 : 0.000110 f+2 : 0.000045 f-2 : 0.000334 f+3 : 0.000463 f-3 : 0.000388 13 H s : 0.820947 s : 0.820947 pz : 0.043016 p : 0.207487 px : 0.043096 py : 0.121375 dz2 : 0.005502 d : 0.051472 dxz : 0.001327 dyz : 0.013394 dx2y2 : 0.013635 dxy : 0.017615 f0 : 0.000108 f : 0.001367 f+1 : 0.000020 f-1 : 0.000207 f+2 : 0.000234 f-2 : 0.000078 f+3 : 0.000404 f-3 : 0.000318 14 H s : 0.784883 s : 0.784883 pz : 0.067150 p : 0.227823 px : 0.054522 py : 0.106151 dz2 : 0.006125 d : 0.059689 dxz : 0.002249 dyz : 0.017270 dx2y2 : 0.015022 dxy : 0.019023 f0 : 0.000147 f : 0.001652 f+1 : 0.000038 f-1 : 0.000259 f+2 : 0.000263 f-2 : 0.000142 f+3 : 0.000404 f-3 : 0.000400 ***************************** * 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 8.3509 8.0000 -0.3509 2.1285 2.1285 -0.0000 1 C 5.7665 6.0000 0.2335 3.9465 3.9465 -0.0000 2 C 6.1481 6.0000 -0.1481 4.0061 4.0061 -0.0000 3 C 6.0654 6.0000 -0.0654 3.9915 3.9915 0.0000 4 C 6.1403 6.0000 -0.1403 3.9970 3.9970 -0.0000 5 C 5.9441 6.0000 0.0559 3.8670 3.8670 -0.0000 6 C 5.8228 6.0000 0.1772 4.0589 4.0589 -0.0000 7 O 8.3395 8.0000 -0.3395 2.1259 2.1259 -0.0000 8 C 6.1268 6.0000 -0.1268 3.9830 3.9830 -0.0000 9 H 0.7572 1.0000 0.2428 1.0367 1.0367 0.0000 10 H 0.9369 1.0000 0.0631 1.0440 1.0440 0.0000 11 H 0.8966 1.0000 0.1034 1.0166 1.0166 0.0000 12 H 0.8574 1.0000 0.1426 1.0182 1.0182 0.0000 13 H 0.9548 1.0000 0.0452 1.0190 1.0190 0.0000 14 H 0.8926 1.0000 0.1074 1.0388 1.0388 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.0574 B( 0-O , 9-H ) : 0.9759 B( 1-C , 2-C ) : 1.3944 B( 1-C , 8-C ) : 1.3578 B( 2-C , 3-C ) : 1.3918 B( 2-C , 10-H ) : 1.0033 B( 3-C , 4-C ) : 1.4494 B( 3-C , 11-H ) : 0.9768 B( 4-C , 5-C ) : 1.3478 B( 4-C , 12-H ) : 0.9745 B( 5-C , 6-C ) : 1.0310 B( 5-C , 8-C ) : 1.3829 B( 6-C , 7-O ) : 1.9666 B( 6-C , 13-H ) : 0.9598 B( 8-C , 14-H ) : 0.9914 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 52 sec Total time .... 52.153 sec Sum of individual times .... 49.637 sec ( 95.2%) SCF preparation .... 0.555 sec ( 1.1%) Fock matrix formation .... 43.937 sec ( 84.2%) Startup .... 0.144 sec ( 0.3% of F) Split-RI-J .... 36.879 sec ( 83.9% of F) XC integration .... 8.746 sec ( 19.9% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.193 sec ( 13.6% of XC) Density eval. .... 2.294 sec ( 26.2% of XC) XC-Functional eval. .... 0.054 sec ( 0.6% of XC) XC-Potential eval. .... 3.353 sec ( 38.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.551 sec ( 1.1%) Total Energy calculation .... 0.216 sec ( 0.4%) Population analysis .... 0.201 sec ( 0.4%) Orbital Transformation .... 0.633 sec ( 1.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.672 sec ( 3.2%) SOSCF solution .... 1.873 sec ( 3.6%) Finished LeanSCF after 52.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 115.3 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 15 Number of basis functions ... 1023 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 ( 15 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.4400, -0.1607, 0.0439) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 1.1 sec) Calculating integrals ... SD/FC/EFG integrals done ( 1.1 sec) Property integrals calculated in 2.5 sec Maximum memory used throughout the entire PROPINT-calculation: 116.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -420.492030548404 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 15 Number of basis functions ... 1023 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 ... 0.439999 -0.160660 0.043947 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 45 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 ... 1023 Dimension of the CPSCF-problem ... 31712 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 = 4.5702e-17 ( 0.5 sec 12/ 12 done) CP-SCF equations solved in 0.5 sec Response densities calculated in 0.3 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1023 Dimension of the CPSCF-problem ... 31712 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 = 6.5250e-01 ( 6.5 sec 0/ 28 done) ITERATION 1: ||err||_max = 6.5049e-02 ( 5.8 sec 0/ 28 done) ITERATION 2: ||err||_max = 1.8399e-02 ( 6.2 sec 0/ 28 done) ITERATION 3: ||err||_max = 3.0313e-03 ( 5.8 sec 2/ 28 done) ITERATION 4: ||err||_max = 3.3216e-04 ( 5.5 sec 23/ 28 done) ITERATION 5: ||err||_max = 4.1609e-05 ( 1.2 sec 28/ 28 done) CP-SCF equations solved in 30.9 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 542.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 15 Number of basis functions ... 1023 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 ... 0.439999 -0.160660 0.043947 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, 10 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 : -420.4920305484042728 Eh Basis : AO X Y Z Electronic contribution: 1.593233976 -0.896146714 0.235174154 Nuclear contribution : -3.297684033 0.859772904 -0.245787068 ----------------------------------------- Total Dipole Moment : -1.704450057 -0.036373810 -0.010612914 ----------------------------------------- Magnitude (a.u.) : 1.704871163 Magnitude (Debye) : 4.333438114 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.121093 0.037416 0.028584 Rotational constants in MHz : 3630.274157 1121.716676 856.933279 Dipole components along the rotational axes: x,y,z [a.u.] : -1.681744 0.279859 0.000567 x,y,z [Debye]: -4.274655 0.711344 0.001441 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 10 ---- Number of nuclear pairs to calculate DSO terms: 10 Number of nuclear pairs to calculate PSO terms: 10 Number of nuclear pairs to calculate FC terms: 10 Number of nuclear pairs to calculate SD terms: 10 Number of nuclear pairs to calculate SD/FC terms: 10 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.3 sec) Processing PSO nuclear pairs ... done ( 0.4 sec) Processing SD/FC nuclear pairs ... done ( 0.6 sec) ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2928 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2606 -2.6202 0.6074 5.5020 4.0211 -0.2465 -1.3636 -0.3368 2.8276 Paramagnetic contribution to J (Hz): -0.9584 2.9099 -0.6807 -5.2844 -3.1069 -0.0785 1.3079 0.0128 -3.1846 Fermi-contact contribution to J (Hz): 0.2452 0.0000 0.0000 0.0000 0.2452 0.0000 0.0000 0.0000 0.2452 Spin-dipolar contribution to J (Hz): 0.2583 0.1171 -0.0255 -0.1924 0.2107 -0.0360 0.0488 -0.0307 0.0850 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5519 0.1132 -0.0310 0.1132 0.6412 -0.1873 -0.0310 -0.1873 -0.0893 Total spin-spin coupling tensor J (Hz): -0.7461 0.5200 -0.1298 0.1384 2.0113 -0.5484 -0.0379 -0.5420 -0.1161 Diagonalized JT*J matrix: J[9,10](DSO) 2.761 0.326 4.023 iso= 2.370 J[9,10](PSO) -3.196 -1.012 -3.042 iso= -2.417 J[9,10](FC) 0.245 0.245 0.245 iso= 0.245 J[9,10](SD) 0.077 0.257 0.221 iso= 0.185 J[9,10](SD/FC) -0.135 -0.546 0.681 iso= 0.000 --------------- --------------- --------------- --------------- J[9,10](Total) -0.248 -0.730 2.127 iso= 0.383 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5656 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1064 -0.1236 0.0330 2.9377 -0.0790 -0.2896 -0.7082 -0.3234 -1.3378 Paramagnetic contribution to J (Hz): 1.0937 0.1547 -0.0400 -2.8586 0.1591 0.2581 0.6895 0.2913 1.2915 Fermi-contact contribution to J (Hz): 0.1988 0.0000 0.0000 0.0000 0.1988 0.0000 0.0000 0.0000 0.1988 Spin-dipolar contribution to J (Hz): 0.0080 -0.0001 -0.0002 -0.0257 -0.0030 0.0060 0.0061 0.0063 0.0216 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0865 -0.0131 0.0013 -0.0131 0.0056 0.0193 0.0013 0.0193 0.0808 Total spin-spin coupling tensor J (Hz): 0.1077 0.0180 -0.0059 0.0403 0.2816 -0.0062 -0.0113 -0.0065 0.2548 Diagonalized JT*J matrix: J[9,11](DSO) -1.618 -1.408 0.503 iso= -0.841 J[9,11](PSO) 1.587 1.354 -0.398 iso= 0.848 J[9,11](FC) 0.199 0.199 0.199 iso= 0.199 J[9,11](SD) 0.013 0.023 -0.009 iso= 0.009 J[9,11](SD/FC) -0.078 0.085 -0.007 iso= -0.000 --------------- --------------- --------------- --------------- J[9,11](Total) 0.103 0.253 0.288 iso= 0.215 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5436 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8639 -1.1527 0.3359 -3.3433 -4.4784 0.0096 0.8717 0.0338 -4.2812 Paramagnetic contribution to J (Hz): -0.4747 1.0232 -0.2978 3.2181 4.2398 0.0051 -0.8349 -0.0193 4.1060 Fermi-contact contribution to J (Hz): -0.1200 0.0000 0.0000 0.0000 -0.1200 0.0000 0.0000 0.0000 -0.1200 Spin-dipolar contribution to J (Hz): -0.1350 -0.0444 0.0094 0.0744 -0.0002 -0.0016 -0.0196 -0.0029 -0.0096 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5219 0.0897 -0.0335 0.0897 0.1196 0.0743 -0.0335 0.0743 0.4023 Total spin-spin coupling tensor J (Hz): -0.3877 -0.0842 0.0140 0.0389 -0.2391 0.0874 -0.0162 0.0860 0.0975 Diagonalized JT*J matrix: J[9,14](DSO) -4.283 -2.961 -0.652 iso= -2.632 J[9,14](PSO) 4.111 2.827 0.933 iso= 2.624 J[9,14](FC) -0.120 -0.120 -0.120 iso= -0.120 J[9,14](SD) -0.010 -0.017 -0.118 iso= -0.048 J[9,14](SD/FC) 0.421 0.012 -0.433 iso= 0.000 --------------- --------------- --------------- --------------- J[9,14](Total) 0.119 -0.258 -0.390 iso= -0.176 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4942 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2252 -0.0165 0.0196 7.1018 0.0472 -0.1926 -1.7044 -0.2763 -1.0464 Paramagnetic contribution to J (Hz): -0.2223 1.0883 -0.2739 -6.3922 -0.0246 0.0890 1.5378 0.1770 0.6288 Fermi-contact contribution to J (Hz): 8.2925 0.0000 0.0000 0.0000 8.2925 0.0000 0.0000 0.0000 8.2925 Spin-dipolar contribution to J (Hz): 0.1594 -0.1608 0.0419 0.2284 0.1558 -0.0537 -0.0529 -0.0581 -0.0637 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0734 -0.0712 0.0154 -0.0712 -0.0698 0.0537 0.0154 0.0537 0.1433 Total spin-spin coupling tensor J (Hz): 8.3814 0.8398 -0.1970 0.8668 8.4011 -0.1037 -0.2041 -0.1038 7.9546 Diagonalized JT*J matrix: J[10,11](DSO) -3.480 -1.093 3.799 iso= -0.258 J[10,11](PSO) 2.588 0.654 -2.860 iso= 0.127 J[10,11](FC) 8.293 8.293 8.293 iso= 8.293 J[10,11](SD) 0.130 -0.077 0.199 iso= 0.084 J[10,11](SD/FC) -0.005 0.156 -0.151 iso= 0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 7.526 7.932 9.279 iso= 8.246 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3588 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.6713 -0.0527 0.0523 2.1133 -2.9799 0.0955 -0.4726 0.0701 -2.7107 Paramagnetic contribution to J (Hz): -0.5596 0.0658 -0.0533 -2.0170 2.8956 -0.0911 0.4514 -0.0667 2.6388 Fermi-contact contribution to J (Hz): 1.1380 0.0000 0.0000 0.0000 1.1380 0.0000 0.0000 0.0000 1.1380 Spin-dipolar contribution to J (Hz): 0.0069 -0.0835 0.0203 0.0894 0.0130 -0.0009 -0.0216 -0.0031 0.0050 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3399 -0.1544 0.0308 -0.1544 0.1149 0.0263 0.0308 0.0263 0.2250 Total spin-spin coupling tensor J (Hz): 0.9167 -0.2248 0.0501 0.0314 1.1816 0.0298 -0.0120 0.0266 1.2961 Diagonalized JT*J matrix: J[10,12](DSO) 0.951 -3.282 -2.688 iso= -1.673 J[10,12](PSO) -0.825 3.182 2.617 iso= 1.658 J[10,12](FC) 1.138 1.138 1.138 iso= 1.138 J[10,12](SD) 0.009 0.011 0.005 iso= 0.008 J[10,12](SD/FC) -0.389 0.158 0.231 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 0.885 1.207 1.303 iso= 1.131 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3345 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3896 -1.4892 0.3795 -3.1136 -1.3123 -0.4373 0.7739 -0.4187 -2.8551 Paramagnetic contribution to J (Hz): 1.4149 1.4713 -0.3739 2.9791 1.3337 0.4104 -0.7400 0.3931 2.7783 Fermi-contact contribution to J (Hz): 3.1705 0.0000 0.0000 0.0000 3.1705 0.0000 0.0000 0.0000 3.1705 Spin-dipolar contribution to J (Hz): 0.0178 0.0340 -0.0081 -0.0280 0.0147 -0.0037 0.0070 -0.0030 0.0013 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0968 0.1477 -0.0393 0.1477 -0.0805 0.0685 -0.0393 0.0685 0.1773 Total spin-spin coupling tensor J (Hz): 3.1168 0.1637 -0.0418 -0.0149 3.1261 0.0378 0.0016 0.0399 3.2723 Diagonalized JT*J matrix: J[10,14](DSO) 1.074 -3.665 -2.966 iso= -1.852 J[10,14](PSO) -0.968 3.613 2.882 iso= 1.842 J[10,14](FC) 3.171 3.171 3.171 iso= 3.171 J[10,14](SD) 0.014 0.020 0.001 iso= 0.011 J[10,14](SD/FC) -0.250 0.056 0.194 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 3.040 3.194 3.282 iso= 3.172 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5416 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.1935 -5.1636 1.3021 1.8278 -2.9738 0.4445 -0.3910 0.3628 -1.3190 Paramagnetic contribution to J (Hz): -2.4134 4.9233 -1.2301 -2.5047 2.2345 -0.3718 0.5687 -0.2849 0.8962 Fermi-contact contribution to J (Hz): 8.2184 0.0000 0.0000 0.0000 8.2184 0.0000 0.0000 0.0000 8.2184 Spin-dipolar contribution to J (Hz): 0.1346 -0.2536 0.0633 0.2134 0.0798 -0.0345 -0.0490 -0.0402 -0.0640 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2679 0.1073 -0.0320 0.1073 0.0504 0.0442 -0.0320 0.0442 0.2178 Total spin-spin coupling tensor J (Hz): 8.8652 -0.3865 0.1034 -0.3562 7.6093 0.0825 0.0968 0.0819 7.9495 Diagonalized JT*J matrix: J[11,12](DSO) -3.509 -1.227 3.637 iso= -0.366 J[11,12](PSO) 2.618 0.821 -2.721 iso= 0.239 J[11,12](FC) 8.218 8.218 8.218 iso= 8.218 J[11,12](SD) 0.081 -0.073 0.142 iso= 0.050 J[11,12](SD/FC) 0.075 0.229 -0.304 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 7.484 7.968 8.972 iso= 8.141 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8130 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.7720 -1.5626 0.3670 -0.2450 1.2466 -0.9800 0.0477 -0.9953 -2.5446 Paramagnetic contribution to J (Hz): 3.6547 1.5851 -0.3726 0.1853 -1.1043 0.9200 -0.0334 0.9363 2.4567 Fermi-contact contribution to J (Hz): 0.0371 0.0000 0.0000 0.0000 0.0371 0.0000 0.0000 0.0000 0.0371 Spin-dipolar contribution to J (Hz): -0.0217 0.0147 -0.0037 0.0565 -0.0371 0.0080 -0.0138 0.0075 -0.0090 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0348 0.1339 -0.0362 0.1339 -0.2094 0.1191 -0.0362 0.1191 0.2443 Total spin-spin coupling tensor J (Hz): -0.1367 0.1712 -0.0455 0.1307 -0.0671 0.0671 -0.0357 0.0675 0.1844 Diagonalized JT*J matrix: J[12,13](DSO) -2.118 -2.786 -0.165 iso= -1.690 J[12,13](PSO) 2.117 2.684 0.207 iso= 1.669 J[12,13](FC) 0.037 0.037 0.037 iso= 0.037 J[12,13](SD) 0.006 -0.007 -0.067 iso= -0.023 J[12,13](SD/FC) 0.004 0.274 -0.277 iso= 0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 0.045 0.201 -0.266 iso= -0.006 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3410 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.3308 0.3388 -0.0878 1.8964 0.6616 -0.8271 -0.4657 -0.8464 -2.6439 Paramagnetic contribution to J (Hz): 3.2418 -0.2984 0.0778 -1.8202 -0.5770 0.7905 0.4470 0.8093 2.5825 Fermi-contact contribution to J (Hz): 1.6925 0.0000 0.0000 0.0000 1.6925 0.0000 0.0000 0.0000 1.6925 Spin-dipolar contribution to J (Hz): -0.0145 -0.0635 0.0151 0.0604 -0.0239 0.0096 -0.0149 0.0082 0.0108 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0622 -0.1212 0.0274 -0.1212 -0.2671 0.1202 0.0274 0.1202 0.2054 Total spin-spin coupling tensor J (Hz): 1.6512 -0.1444 0.0325 0.0154 1.4861 0.0932 -0.0062 0.0913 1.8472 Diagonalized JT*J matrix: J[12,14](DSO) 1.125 -3.595 -2.844 iso= -1.771 J[12,14](PSO) -1.014 3.488 2.773 iso= 1.749 J[12,14](FC) 1.692 1.692 1.692 iso= 1.692 J[12,14](SD) -0.026 -0.015 0.013 iso= -0.009 J[12,14](SD/FC) -0.334 0.101 0.234 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 1.443 1.672 1.869 iso= 1.662 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3807 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.4013 -2.1107 0.5243 3.9422 0.3170 0.5163 -0.9438 0.4466 2.1403 Paramagnetic contribution to J (Hz): -2.6360 2.3852 -0.5776 -3.6636 -0.7330 -0.5058 0.8895 -0.4362 -2.5296 Fermi-contact contribution to J (Hz): 0.1121 0.0000 0.0000 0.0000 0.1121 0.0000 0.0000 0.0000 0.1121 Spin-dipolar contribution to J (Hz): 0.1188 0.1557 -0.0361 -0.1280 0.0474 -0.0217 0.0328 -0.0180 -0.0293 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6247 0.2566 -0.0537 0.2566 -0.4379 0.0675 -0.0537 0.0675 -0.1872 Total spin-spin coupling tensor J (Hz): 1.6208 0.6868 -0.1431 0.4072 -0.6944 0.0563 -0.0752 0.0599 -0.4936 Diagonalized JT*J matrix: J[13,14](DSO) 2.259 -0.012 3.611 iso= 1.953 J[13,14](PSO) -2.646 -0.440 -2.813 iso= -1.966 J[13,14](FC) 0.112 0.112 0.112 iso= 0.112 J[13,14](SD) -0.034 0.052 0.119 iso= 0.046 J[13,14](SD/FC) -0.170 -0.488 0.658 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) -0.478 -0.776 1.688 iso= 0.144 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 9 H 10 H 11 H 12 H 13 H 14 H 9 H 0.000 0.383 0.215 0.000 0.000 -0.176 10 H 0.383 0.000 8.246 1.131 0.000 3.172 11 H 0.215 8.246 0.000 8.141 0.000 0.000 12 H 0.000 1.131 8.141 0.000 -0.006 1.662 13 H 0.000 0.000 0.000 -0.006 0.000 0.144 14 H -0.176 3.172 0.000 1.662 0.144 0.000 NMR spin-spin coupling calculation done in 1.5 sec Maximum memory used throughout the entire PROP-calculation: 118.2 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_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 ... 96.861 sec (= 1.614 min) Startup calculation ... 3.900 sec (= 0.065 min) 4.0 % SCF iterations ... 53.913 sec (= 0.899 min) 55.7 % Property integrals ... 3.523 sec (= 0.059 min) 3.6 % SCF Response ... 33.324 sec (= 0.555 min) 34.4 % Property calculations ... 2.201 sec (= 0.037 min) 2.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 37 seconds 565 msec