***************** * 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 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) 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 Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Tue Apr 14 12:25:59 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 34402 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/xanthine *********************************** *************************************** 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! ================================================================================ WARNING: Old DensityContainer found on disk! Will remove this file - If you want to keep old densities, please start your calculation with a different basename. ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %eprnmr | 6> Nuclei = all H {ssall} | 7> end | 8> | 9> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.505777 0.619423 -0.145919 C 1.704646 -0.754115 -0.378771 N 0.533913 -1.514399 -0.311838 C 0.320718 1.342814 0.139977 C -0.801346 0.431476 0.176346 C -0.687989 -0.942091 -0.043179 N -2.147342 0.633908 0.409602 C -2.750368 -0.587953 0.320747 N -1.891594 -1.571856 0.046149 H -3.830493 -0.718699 0.464806 O 2.801666 -1.233915 -0.617028 O 0.316348 2.556327 0.319089 H -2.577580 1.538471 0.608057 H 0.621887 -2.518562 -0.475769 H 2.362966 1.177641 -0.194034 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.845506 1.170540 -0.275747 1 C 6.0000 0 12.011 3.221314 -1.425071 -0.715773 2 N 7.0000 0 14.007 1.008949 -2.861799 -0.589288 3 C 6.0000 0 12.011 0.606069 2.537551 0.264518 4 C 6.0000 0 12.011 -1.514324 0.815371 0.333246 5 C 6.0000 0 12.011 -1.300111 -1.780294 -0.081596 6 N 7.0000 0 14.007 -4.057888 1.197913 0.774036 7 C 6.0000 0 12.011 -5.197442 -1.111070 0.606124 8 N 7.0000 0 14.007 -3.574595 -2.970377 0.087209 9 H 1.0000 0 1.008 -7.238583 -1.358144 0.878356 10 O 8.0000 0 15.999 5.294381 -2.331761 -1.166014 11 O 8.0000 0 15.999 0.597811 4.830758 0.602991 12 H 1.0000 0 1.008 -4.870920 2.907289 1.149061 13 H 1.0000 0 1.008 1.175196 -4.759392 -0.899073 14 H 1.0000 0 1.008 4.465359 2.225419 -0.366671 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.407258174788 0.00000000 0.00000000 N 2 1 0 1.397543396261 113.87059979 0.00000000 C 1 2 3 1.417531620521 130.51161998 359.90079431 C 4 1 2 1.445990067221 109.40039245 0.05570485 C 3 2 1 1.375775636777 121.80720145 0.12028441 N 5 4 1 1.380975129456 131.92752835 180.03105500 C 7 5 4 1.365459582347 106.75504633 179.94622924 N 8 7 5 1.334526866754 112.88808346 0.00000000 H 8 7 5 1.097505137857 122.18774420 179.99585614 O 2 1 3 1.220830585482 122.87929939 180.01002172 O 4 1 2 1.226667846898 122.49813237 180.03898896 H 7 5 4 1.021138259316 124.98331827 359.93457441 H 3 2 1 1.021252235251 117.06883108 179.84739254 H 1 2 3 1.024058284704 113.95246747 179.96027555 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.659332550072 0.00000000 0.00000000 N 2 1 0 2.640974279204 113.87059979 0.00000000 C 1 2 3 2.678746548959 130.51161998 359.90079431 C 4 1 2 2.732525219418 109.40039245 0.05570485 C 3 2 1 2.599839175230 121.80720145 0.12028441 N 5 4 1 2.609664792428 131.92752835 180.03105500 C 7 5 4 2.580344657573 106.75504633 179.94622924 N 8 7 5 2.521890296526 112.88808346 0.00000000 H 8 7 5 2.073984141121 122.18774420 179.99585614 O 2 1 3 2.307035462476 122.87929939 180.01002172 O 4 1 2 2.318066287924 122.49813237 180.03898896 H 7 5 4 1.929671654975 124.98331827 359.93457441 H 3 2 1 1.929887038280 117.06883108 179.84739254 H 1 2 3 1.935189703263 113.95246747 179.96027555 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 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 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 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 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 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 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 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 4 groups of distinct atoms Group 1 Type N : 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} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Checking for AutoStart: The File: orca_sscc.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ------------------------------------------------------------------------------ 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 ... 1107 Number of shells ... 335 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 ... 5727 # of shells in Aux-J ... 1261 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5727 # of shells in Aux-JK ... 1261 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5727 # of shells in Aux-C ... 1261 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 335 => 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 ... 56280 Shell pairs after pre-screening ... 39036 Total number of primitive shell pairs ... 108623 Primitive shell pairs kept ... 59308 la=0 lb=0: 4928 shell pairs la=1 lb=0: 8475 shell pairs la=1 lb=1: 3656 shell pairs la=2 lb=0: 5427 shell pairs la=2 lb=1: 4711 shell pairs la=2 lb=2: 1561 shell pairs la=3 lb=0: 2906 shell pairs la=3 lb=1: 2561 shell pairs la=3 lb=2: 1660 shell pairs la=3 lb=3: 476 shell pairs la=4 lb=0: 968 shell pairs la=4 lb=1: 812 shell pairs la=4 lb=2: 541 shell pairs la=4 lb=3: 300 shell pairs la=4 lb=4: 54 shell pairs Checking whether 4 symmetric matrices of dimension 1107 fit in memory :Max Core in MB = 4096.00 MB in use = 56.31 MB left = 4039.69 MB needed = 18.72 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.7 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 4.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.994351660139 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.072e-05 Time for diagonalization ... 0.339 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.177 sec Total time needed ... 1.230 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 ... 82995 Total number of batches ... 1306 Average number of points per batch ... 63 Average number of grid points per atom ... 5533 Grids setup in 1.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 14.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 452.0 MB ------------------------------------------------------------------------------- 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 .... 5727 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 78 Basis Dimension Dim .... 1107 Nuclear Repulsion ENuc .... 592.9943516601 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 .... 1 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: MOREAD --------------------- Guess MOs are being read from file: orca_sscc.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 1.2 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 3.0 sec Maximum memory used throughout the entire GUESS-calculation: 255.4 MB ------------------------------------------------------------------------------------------- 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 *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -562.1003712177358693 0.00e+00 8.66e-06 1.26e-03 7.05e-05 43.5 *** Restarting incremental Fock matrix formation *** 2 -562.1003730892272188 -1.87e-06 7.44e-06 8.11e-04 2.07e-04 41.6 3 -562.1003684851629032 4.60e-06 2.38e-06 2.04e-04 4.92e-04 32.8 4 -562.1003744076200519 -5.92e-06 1.83e-06 1.55e-04 8.79e-05 31.8 5 -562.1003732190800974 1.19e-06 1.18e-06 1.28e-04 1.94e-04 31.0 6 -562.1003747143773808 -1.50e-06 3.99e-07 4.18e-05 2.46e-05 30.3 7 -562.1003740050445003 7.09e-07 2.75e-07 2.72e-05 6.10e-05 29.0 8 -562.1003747484763835 -7.43e-07 3.18e-07 2.20e-05 5.92e-06 28.5 9 -562.1003752107252467 -4.62e-07 1.62e-07 1.26e-05 1.80e-05 28.4 10 -562.1003747917358169 4.19e-07 2.09e-07 2.43e-05 3.34e-06 26.9 11 -562.1003740183906530 7.73e-07 1.54e-07 1.25e-05 4.93e-06 26.9 12 -562.1003745696483520 -5.51e-07 2.72e-07 2.44e-05 8.41e-07 26.7 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -562.10037458095951 Eh -15295.52880 eV Components: Nuclear Repulsion : 592.99435166013916 Eh 16136.19666 eV Electronic Energy : -1155.09472624109867 Eh -31431.72546 eV One Electron Energy: -1941.10393114890417 Eh -52820.12329 eV Two Electron Energy: 786.00920490780538 Eh 21388.39783 eV Virial components: Potential Energy : -1121.81429878868676 Eh -30526.11899 eV Kinetic Energy : 559.71392420772713 Eh 15230.59019 eV Virial Ratio : 2.00426369663147 DFT components: N(Alpha) : 39.000044133340 electrons N(Beta) : 39.000044133340 electrons N(Total) : 78.000088266681 electrons E(X) : -70.212677592188 Eh E(C) : -2.666792704724 Eh E(XC) : -72.879470296912 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.5126e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4387e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7171e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.6454e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.4104e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6120e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.740975 -509.9679 1 2.0000 -18.736787 -509.8539 2 2.0000 -14.080581 -383.1521 3 2.0000 -14.058406 -382.5487 4 2.0000 -14.048551 -382.2805 5 2.0000 -14.008418 -381.1884 6 2.0000 -10.035153 -273.0704 7 2.0000 -10.013251 -272.4744 8 2.0000 -9.982284 -271.6318 9 2.0000 -9.982225 -271.6302 10 2.0000 -9.947638 -270.6890 11 2.0000 -0.994136 -27.0518 12 2.0000 -0.972285 -26.4572 13 2.0000 -0.962943 -26.2030 14 2.0000 -0.898274 -24.4433 15 2.0000 -0.856346 -23.3024 16 2.0000 -0.828399 -22.5419 17 2.0000 -0.721780 -19.6406 18 2.0000 -0.632038 -17.1986 19 2.0000 -0.619780 -16.8651 20 2.0000 -0.592623 -16.1261 21 2.0000 -0.578685 -15.7468 22 2.0000 -0.528918 -14.3926 23 2.0000 -0.493023 -13.4158 24 2.0000 -0.458393 -12.4735 25 2.0000 -0.453032 -12.3276 26 2.0000 -0.437252 -11.8982 27 2.0000 -0.420029 -11.4296 28 2.0000 -0.409863 -11.1529 29 2.0000 -0.395453 -10.7608 30 2.0000 -0.384978 -10.4758 31 2.0000 -0.377004 -10.2588 32 2.0000 -0.322997 -8.7892 33 2.0000 -0.280171 -7.6239 34 2.0000 -0.276884 -7.5344 35 2.0000 -0.262031 -7.1302 36 2.0000 -0.260500 -7.0886 37 2.0000 -0.234254 -6.3744 38 2.0000 -0.217044 -5.9061 39 0.0000 -0.085207 -2.3186 40 0.0000 -0.035047 -0.9537 41 0.0000 -0.030803 -0.8382 42 0.0000 -0.027699 -0.7537 43 0.0000 -0.014917 -0.4059 44 0.0000 0.005710 0.1554 45 0.0000 0.009456 0.2573 46 0.0000 0.023704 0.6450 47 0.0000 0.031513 0.8575 48 0.0000 0.048258 1.3132 49 0.0000 0.058904 1.6029 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.306068 1 C : 0.469091 2 N : -0.280736 3 C : 0.434593 4 C : -0.034306 5 C : 0.253326 6 N : -0.171330 7 C : 0.058286 8 N : -0.343586 9 H : 0.125837 10 O : -0.446218 11 O : -0.467560 12 H : 0.254080 13 H : 0.232175 14 H : 0.222415 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.474688 s : 3.474688 pz : 1.526134 p : 3.746871 px : 1.134793 py : 1.085944 dz2 : 0.009834 d : 0.077891 dxz : 0.009803 dyz : 0.013703 dx2y2 : 0.018684 dxy : 0.025866 f0 : 0.001033 f : 0.006218 f+1 : 0.000884 f-1 : 0.000962 f+2 : 0.000621 f-2 : 0.000528 f+3 : 0.001362 f-3 : 0.000828 g0 : 0.000020 g : 0.000401 g+1 : 0.000013 g-1 : 0.000023 g+2 : 0.000027 g-2 : 0.000030 g+3 : 0.000012 g-3 : 0.000061 g+4 : 0.000108 g-4 : 0.000107 1 C s : 2.958957 s : 2.958957 pz : 0.831465 p : 2.338397 px : 0.754768 py : 0.752163 dz2 : 0.015285 d : 0.212251 dxz : 0.059035 dyz : 0.038583 dx2y2 : 0.052311 dxy : 0.047037 f0 : 0.002316 f : 0.019711 f+1 : 0.001973 f-1 : 0.001500 f+2 : 0.002453 f-2 : 0.002628 f+3 : 0.005998 f-3 : 0.002843 g0 : 0.000088 g : 0.001594 g+1 : 0.000138 g-1 : 0.000089 g+2 : 0.000122 g-2 : 0.000122 g+3 : 0.000065 g-3 : 0.000220 g+4 : 0.000376 g-4 : 0.000374 2 N s : 3.457223 s : 3.457223 pz : 1.532258 p : 3.728329 px : 1.061060 py : 1.135011 dz2 : 0.009406 d : 0.088318 dxz : 0.020741 dyz : 0.006883 dx2y2 : 0.031129 dxy : 0.020159 f0 : 0.001151 f : 0.006426 f+1 : 0.000970 f-1 : 0.000798 f+2 : 0.000426 f-2 : 0.000783 f+3 : 0.001469 f-3 : 0.000829 g0 : 0.000018 g : 0.000440 g+1 : 0.000033 g-1 : 0.000015 g+2 : 0.000026 g-2 : 0.000030 g+3 : 0.000013 g-3 : 0.000069 g+4 : 0.000124 g-4 : 0.000113 3 C s : 2.976654 s : 2.976654 pz : 0.813779 p : 2.388635 px : 0.800932 py : 0.773923 dz2 : 0.011530 d : 0.182131 dxz : 0.025028 dyz : 0.056949 dx2y2 : 0.015576 dxy : 0.073047 f0 : 0.001991 f : 0.016613 f+1 : 0.001141 f-1 : 0.001774 f+2 : 0.002121 f-2 : 0.001932 f+3 : 0.005207 f-3 : 0.002448 g0 : 0.000070 g : 0.001374 g+1 : 0.000053 g-1 : 0.000138 g+2 : 0.000118 g-2 : 0.000082 g+3 : 0.000036 g-3 : 0.000208 g+4 : 0.000332 g-4 : 0.000337 4 C s : 3.198442 s : 3.198442 pz : 1.084074 p : 2.706275 px : 0.744677 py : 0.877524 dz2 : 0.012647 d : 0.114122 dxz : 0.037114 dyz : 0.021073 dx2y2 : 0.023424 dxy : 0.019865 f0 : 0.002188 f : 0.014730 f+1 : 0.001742 f-1 : 0.001104 f+2 : 0.002146 f-2 : 0.000970 f+3 : 0.003650 f-3 : 0.002930 g0 : 0.000042 g : 0.000736 g+1 : 0.000070 g-1 : 0.000035 g+2 : 0.000073 g-2 : 0.000032 g+3 : 0.000066 g-3 : 0.000077 g+4 : 0.000172 g-4 : 0.000169 5 C s : 3.044581 s : 3.044581 pz : 0.939115 p : 2.557422 px : 0.767206 py : 0.851101 dz2 : 0.009277 d : 0.126498 dxz : 0.045207 dyz : 0.027938 dx2y2 : 0.033786 dxy : 0.010290 f0 : 0.002356 f : 0.017189 f+1 : 0.002034 f-1 : 0.001223 f+2 : 0.002281 f-2 : 0.001735 f+3 : 0.005456 f-3 : 0.002104 g0 : 0.000056 g : 0.000985 g+1 : 0.000100 g-1 : 0.000051 g+2 : 0.000078 g-2 : 0.000072 g+3 : 0.000026 g-3 : 0.000146 g+4 : 0.000222 g-4 : 0.000234 6 N s : 3.401308 s : 3.401308 pz : 1.452826 p : 3.667036 px : 1.101074 py : 1.113136 dz2 : 0.008001 d : 0.094940 dxz : 0.027167 dyz : 0.010807 dx2y2 : 0.023523 dxy : 0.025442 f0 : 0.001178 f : 0.007565 f+1 : 0.000902 f-1 : 0.000882 f+2 : 0.001071 f-2 : 0.000681 f+3 : 0.000917 f-3 : 0.001934 g0 : 0.000018 g : 0.000480 g+1 : 0.000037 g-1 : 0.000031 g+2 : 0.000036 g-2 : 0.000025 g+3 : 0.000071 g-3 : 0.000013 g+4 : 0.000116 g-4 : 0.000132 7 C s : 3.084949 s : 3.084949 pz : 0.936496 p : 2.687929 px : 0.975088 py : 0.776346 dz2 : 0.008784 d : 0.153104 dxz : 0.015480 dyz : 0.038691 dx2y2 : 0.061579 dxy : 0.028571 f0 : 0.001886 f : 0.014786 f+1 : 0.001516 f-1 : 0.001273 f+2 : 0.000833 f-2 : 0.002420 f+3 : 0.003138 f-3 : 0.003721 g0 : 0.000049 g : 0.000945 g+1 : 0.000043 g-1 : 0.000088 g+2 : 0.000052 g-2 : 0.000093 g+3 : 0.000122 g-3 : 0.000042 g+4 : 0.000219 g-4 : 0.000237 8 N s : 3.666501 s : 3.666501 pz : 1.197956 p : 3.600454 px : 1.015207 py : 1.387291 dz2 : 0.008236 d : 0.070092 dxz : 0.014899 dyz : 0.013824 dx2y2 : 0.012500 dxy : 0.020633 f0 : 0.000909 f : 0.006156 f+1 : 0.000677 f-1 : 0.000560 f+2 : 0.000381 f-2 : 0.001175 f+3 : 0.001269 f-3 : 0.001185 g0 : 0.000026 g : 0.000384 g+1 : 0.000029 g-1 : 0.000034 g+2 : 0.000013 g-2 : 0.000045 g+3 : 0.000028 g-3 : 0.000047 g+4 : 0.000078 g-4 : 0.000084 9 H s : 0.832187 s : 0.832187 pz : 0.016365 p : 0.038417 px : 0.015296 py : 0.006756 dz2 : 0.000320 d : 0.003540 dxz : 0.001274 dyz : 0.000086 dx2y2 : 0.000639 dxy : 0.001220 f0 : 0.000005 f : 0.000019 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000003 10 O s : 3.895796 s : 3.895796 pz : 1.459365 p : 4.510644 px : 1.359998 py : 1.691281 dz2 : 0.004482 d : 0.036616 dxz : 0.011934 dyz : 0.002820 dx2y2 : 0.008589 dxy : 0.008791 f0 : 0.000323 f : 0.002952 f+1 : 0.000391 f-1 : 0.000109 f+2 : 0.000397 f-2 : 0.000424 f+3 : 0.000781 f-3 : 0.000528 g0 : 0.000020 g : 0.000210 g+1 : 0.000028 g-1 : 0.000006 g+2 : 0.000017 g-2 : 0.000020 g+3 : 0.000013 g-3 : 0.000032 g+4 : 0.000044 g-4 : 0.000030 11 O s : 3.910546 s : 3.910546 pz : 1.442309 p : 4.516780 px : 1.789467 py : 1.285004 dz2 : 0.004235 d : 0.037082 dxz : 0.000550 dyz : 0.013969 dx2y2 : 0.009745 dxy : 0.008582 f0 : 0.000351 f : 0.002941 f+1 : 0.000045 f-1 : 0.000349 f+2 : 0.000746 f-2 : 0.000077 f+3 : 0.000882 f-3 : 0.000492 g0 : 0.000014 g : 0.000211 g+1 : 0.000001 g-1 : 0.000040 g+2 : 0.000026 g-2 : 0.000006 g+3 : 0.000006 g-3 : 0.000038 g+4 : 0.000031 g-4 : 0.000050 12 H s : 0.679419 s : 0.679419 pz : 0.027313 p : 0.060133 px : 0.014074 py : 0.018746 dz2 : 0.000697 d : 0.006274 dxz : 0.000490 dyz : 0.002033 dx2y2 : 0.001579 dxy : 0.001476 f0 : 0.000015 f : 0.000094 f+1 : 0.000005 f-1 : 0.000017 f+2 : 0.000013 f-2 : 0.000015 f+3 : 0.000009 f-3 : 0.000020 13 H s : 0.698052 s : 0.698052 pz : 0.027522 p : 0.063057 px : 0.012760 py : 0.022775 dz2 : 0.000678 d : 0.006615 dxz : 0.000144 dyz : 0.002625 dx2y2 : 0.001354 dxy : 0.001814 f0 : 0.000017 f : 0.000101 f+1 : 0.000002 f-1 : 0.000018 f+2 : 0.000029 f-2 : 0.000003 f+3 : 0.000024 f-3 : 0.000009 14 H s : 0.710518 s : 0.710518 pz : 0.025916 p : 0.060308 px : 0.018748 py : 0.015645 dz2 : 0.000514 d : 0.006655 dxz : 0.001961 dyz : 0.000917 dx2y2 : 0.001836 dxy : 0.001426 f0 : 0.000020 f : 0.000105 f+1 : 0.000008 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000028 f+3 : 0.000029 f-3 : 0.000010 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.463113 1 C : -0.569714 2 N : 0.463778 3 C : -0.502637 4 C : -0.125492 5 C : -0.286099 6 N : 0.463811 7 C : -0.069703 8 N : 0.224478 9 H : -0.076313 10 O : 0.220045 11 O : 0.212380 12 H : -0.134260 13 H : -0.138496 14 H : -0.144891 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.731585 s : 2.731585 pz : 1.206674 p : 3.384540 px : 1.088378 py : 1.089488 dz2 : 0.044036 d : 0.386283 dxz : 0.037089 dyz : 0.059271 dx2y2 : 0.114398 dxy : 0.131489 f0 : 0.002648 f : 0.032397 f+1 : 0.002680 f-1 : 0.003168 f+2 : 0.004111 f-2 : 0.003425 f+3 : 0.010835 f-3 : 0.005531 g0 : 0.000160 g : 0.002083 g+1 : 0.000152 g-1 : 0.000223 g+2 : 0.000217 g-2 : 0.000259 g+3 : 0.000164 g-3 : 0.000222 g+4 : 0.000328 g-4 : 0.000358 1 C s : 2.582453 s : 2.582453 pz : 0.747642 p : 2.584016 px : 0.960537 py : 0.875836 dz2 : 0.104077 d : 1.207427 dxz : 0.218026 dyz : 0.164826 dx2y2 : 0.366181 dxy : 0.354317 f0 : 0.009933 f : 0.181664 f+1 : 0.014469 f-1 : 0.009651 f+2 : 0.024382 f-2 : 0.026990 f+3 : 0.063344 f-3 : 0.032894 g0 : 0.001219 g : 0.014155 g+1 : 0.001986 g-1 : 0.001134 g+2 : 0.001475 g-2 : 0.001521 g+3 : 0.000742 g-3 : 0.001167 g+4 : 0.002826 g-4 : 0.002085 2 N s : 2.713091 s : 2.713091 pz : 1.209081 p : 3.379930 px : 1.094016 py : 1.076833 dz2 : 0.039043 d : 0.405320 dxz : 0.084767 dyz : 0.026169 dx2y2 : 0.139411 dxy : 0.115929 f0 : 0.003219 f : 0.035630 f+1 : 0.003654 f-1 : 0.002317 f+2 : 0.002752 f-2 : 0.005965 f+3 : 0.012180 f-3 : 0.005542 g0 : 0.000151 g : 0.002251 g+1 : 0.000321 g-1 : 0.000145 g+2 : 0.000263 g-2 : 0.000267 g+3 : 0.000099 g-3 : 0.000286 g+4 : 0.000474 g-4 : 0.000245 3 C s : 2.597499 s : 2.597499 pz : 0.734973 p : 2.615438 px : 0.885674 py : 0.994792 dz2 : 0.093135 d : 1.121737 dxz : 0.121532 dyz : 0.224521 dx2y2 : 0.275343 dxy : 0.407207 f0 : 0.008921 f : 0.155321 f+1 : 0.007073 f-1 : 0.014364 f+2 : 0.024604 f-2 : 0.016472 f+3 : 0.056955 f-3 : 0.026932 g0 : 0.000932 g : 0.012642 g+1 : 0.000616 g-1 : 0.002101 g+2 : 0.001293 g-2 : 0.001238 g+3 : 0.000488 g-3 : 0.001146 g+4 : 0.001907 g-4 : 0.002922 4 C s : 2.571130 s : 2.571130 pz : 0.880291 p : 2.730803 px : 0.882876 py : 0.967636 dz2 : 0.075979 d : 0.720075 dxz : 0.131270 dyz : 0.088831 dx2y2 : 0.220926 dxy : 0.203069 f0 : 0.006964 f : 0.097754 f+1 : 0.009266 f-1 : 0.005191 f+2 : 0.019282 f-2 : 0.006989 f+3 : 0.028288 f-3 : 0.021774 g0 : 0.000433 g : 0.005731 g+1 : 0.000754 g-1 : 0.000369 g+2 : 0.000709 g-2 : 0.000379 g+3 : 0.000518 g-3 : 0.000321 g+4 : 0.000983 g-4 : 0.001264 5 C s : 2.565691 s : 2.565691 pz : 0.795103 p : 2.654323 px : 0.903752 py : 0.955467 dz2 : 0.087876 d : 0.930138 dxz : 0.177167 dyz : 0.128205 dx2y2 : 0.259911 dxy : 0.276979 f0 : 0.007518 f : 0.128219 f+1 : 0.011516 f-1 : 0.006601 f+2 : 0.019448 f-2 : 0.016744 f+3 : 0.046504 f-3 : 0.019889 g0 : 0.000584 g : 0.007729 g+1 : 0.001130 g-1 : 0.000585 g+2 : 0.000839 g-2 : 0.000813 g+3 : 0.000321 g-3 : 0.000610 g+4 : 0.001621 g-4 : 0.001225 6 N s : 2.709647 s : 2.709647 pz : 1.149572 p : 3.320941 px : 1.078177 py : 1.093192 dz2 : 0.036459 d : 0.459491 dxz : 0.099748 dyz : 0.047816 dx2y2 : 0.130366 dxy : 0.145102 f0 : 0.002564 f : 0.043537 f+1 : 0.003417 f-1 : 0.002606 f+2 : 0.008157 f-2 : 0.004840 f+3 : 0.006117 f-3 : 0.015836 g0 : 0.000119 g : 0.002573 g+1 : 0.000356 g-1 : 0.000267 g+2 : 0.000365 g-2 : 0.000234 g+3 : 0.000168 g-3 : 0.000165 g+4 : 0.000538 g-4 : 0.000361 7 C s : 2.597724 s : 2.597724 pz : 0.782130 p : 2.618872 px : 0.947995 py : 0.888747 dz2 : 0.067056 d : 0.736839 dxz : 0.051718 dyz : 0.158623 dx2y2 : 0.275427 dxy : 0.184016 f0 : 0.006347 f : 0.109592 f+1 : 0.007063 f-1 : 0.007692 f+2 : 0.007192 f-2 : 0.022549 f+3 : 0.026040 f-3 : 0.032709 g0 : 0.000512 g : 0.006676 g+1 : 0.000406 g-1 : 0.001092 g+2 : 0.000545 g-2 : 0.000900 g+3 : 0.000543 g-3 : 0.000301 g+4 : 0.001068 g-4 : 0.001309 8 N s : 2.923289 s : 2.923289 pz : 1.045085 p : 3.457510 px : 1.084925 py : 1.327499 dz2 : 0.035212 d : 0.348111 dxz : 0.079024 dyz : 0.027546 dx2y2 : 0.098661 dxy : 0.107669 f0 : 0.002666 f : 0.044135 f+1 : 0.002847 f-1 : 0.002769 f+2 : 0.002515 f-2 : 0.009272 f+3 : 0.013288 f-3 : 0.010779 g0 : 0.000168 g : 0.002477 g+1 : 0.000337 g-1 : 0.000120 g+2 : 0.000129 g-2 : 0.000286 g+3 : 0.000190 g-3 : 0.000208 g+4 : 0.000510 g-4 : 0.000529 9 H s : 0.807819 s : 0.807819 pz : 0.064974 p : 0.211266 px : 0.106480 py : 0.039812 dz2 : 0.004933 d : 0.055629 dxz : 0.019223 dyz : 0.000791 dx2y2 : 0.013763 dxy : 0.016921 f0 : 0.000197 f : 0.001599 f+1 : 0.000205 f-1 : 0.000029 f+2 : 0.000346 f-2 : 0.000055 f+3 : 0.000332 f-3 : 0.000435 10 O s : 3.284428 s : 3.284428 pz : 1.345006 p : 4.337599 px : 1.466710 py : 1.525884 dz2 : 0.015687 d : 0.139383 dxz : 0.032624 dyz : 0.008161 dx2y2 : 0.041774 dxy : 0.041137 f0 : 0.001531 f : 0.016901 f+1 : 0.002155 f-1 : 0.000607 f+2 : 0.001775 f-2 : 0.001977 f+3 : 0.005292 f-3 : 0.003564 g0 : 0.000110 g : 0.001643 g+1 : 0.000172 g-1 : 0.000043 g+2 : 0.000117 g-2 : 0.000127 g+3 : 0.000112 g-3 : 0.000207 g+4 : 0.000479 g-4 : 0.000276 11 O s : 3.288984 s : 3.288984 pz : 1.323553 p : 4.338641 px : 1.556294 py : 1.458794 dz2 : 0.015032 d : 0.141636 dxz : 0.001650 dyz : 0.035880 dx2y2 : 0.039888 dxy : 0.049186 f0 : 0.001532 f : 0.016763 f+1 : 0.000325 f-1 : 0.002173 f+2 : 0.002882 f-2 : 0.000448 f+3 : 0.006132 f-3 : 0.003270 g0 : 0.000085 g : 0.001597 g+1 : 0.000009 g-1 : 0.000214 g+2 : 0.000163 g-2 : 0.000060 g+3 : 0.000065 g-3 : 0.000202 g+4 : 0.000262 g-4 : 0.000537 12 H s : 0.703083 s : 0.703083 pz : 0.106127 p : 0.317793 px : 0.077088 py : 0.134578 dz2 : 0.010833 d : 0.108475 dxz : 0.008100 dyz : 0.033271 dx2y2 : 0.028793 dxy : 0.027478 f0 : 0.000577 f : 0.004908 f+1 : 0.000207 f-1 : 0.000691 f+2 : 0.000555 f-2 : 0.000721 f+3 : 0.000884 f-3 : 0.001274 13 H s : 0.698522 s : 0.698522 pz : 0.108130 p : 0.321952 px : 0.060212 py : 0.153610 dz2 : 0.010296 d : 0.112987 dxz : 0.001291 dyz : 0.042980 dx2y2 : 0.025811 dxy : 0.032608 f0 : 0.000662 f : 0.005035 f+1 : 0.000075 f-1 : 0.000762 f+2 : 0.001215 f-2 : 0.000126 f+3 : 0.001285 f-3 : 0.000911 14 H s : 0.699097 s : 0.699097 pz : 0.101981 p : 0.325920 px : 0.132380 py : 0.091559 dz2 : 0.008451 d : 0.114870 dxz : 0.031023 dyz : 0.013496 dx2y2 : 0.033961 dxy : 0.027940 f0 : 0.000753 f : 0.005004 f+1 : 0.000412 f-1 : 0.000220 f+2 : 0.000214 f-2 : 0.001083 f+3 : 0.001392 f-3 : 0.000931 ***************************** * 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 N 7.3061 7.0000 -0.3061 3.2368 3.2368 0.0000 1 C 5.5309 6.0000 0.4691 4.1376 4.1376 -0.0000 2 N 7.2807 7.0000 -0.2807 3.2712 3.2712 -0.0000 3 C 5.5654 6.0000 0.4346 4.0600 4.0600 0.0000 4 C 6.0343 6.0000 -0.0343 3.7981 3.7981 -0.0000 5 C 5.7467 6.0000 0.2533 3.9817 3.9817 -0.0000 6 N 7.1713 7.0000 -0.1713 3.4312 3.4312 -0.0000 7 C 5.9417 6.0000 0.0583 4.1002 4.1002 -0.0000 8 N 7.3436 7.0000 -0.3436 3.0568 3.0568 -0.0000 9 H 0.8742 1.0000 0.1258 1.0259 1.0259 -0.0000 10 O 8.4462 8.0000 -0.4462 2.0184 2.0184 -0.0000 11 O 8.4676 8.0000 -0.4676 2.0175 2.0175 -0.0000 12 H 0.7459 1.0000 0.2541 0.9862 0.9862 -0.0000 13 H 0.7678 1.0000 0.2322 1.0234 1.0234 0.0000 14 H 0.7776 1.0000 0.2224 1.0284 1.0284 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.1095 B( 0-N , 3-C ) : 1.0621 B( 0-N , 14-H ) : 0.9416 B( 1-C , 2-N ) : 1.1275 B( 1-C , 10-O ) : 1.8129 B( 2-N , 5-C ) : 1.1001 B( 2-N , 13-H ) : 0.9475 B( 3-C , 4-C ) : 1.1282 B( 3-C , 11-O ) : 1.7875 B( 4-C , 5-C ) : 1.4122 B( 4-C , 6-N ) : 1.1043 B( 5-C , 8-N ) : 1.3084 B( 6-N , 7-C ) : 1.3178 B( 6-N , 12-H ) : 0.9248 B( 7-C , 8-N ) : 1.5828 B( 7-C , 9-H ) : 0.9703 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 6 min 44 sec Total time .... 404.701 sec Sum of individual times .... 378.487 sec ( 93.5%) SCF preparation .... 0.317 sec ( 0.1%) Fock matrix formation .... 370.443 sec ( 91.5%) Startup .... 0.881 sec ( 0.2% of F) Split-RI-J .... 317.854 sec ( 85.8% of F) XC integration .... 76.208 sec ( 20.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 11.649 sec ( 15.3% of XC) Density eval. .... 24.413 sec ( 32.0% of XC) XC-Functional eval. .... 0.596 sec ( 0.8% of XC) XC-Potential eval. .... 38.954 sec ( 51.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.301 sec ( 0.1%) Total Energy calculation .... 0.107 sec ( 0.0%) Population analysis .... 0.432 sec ( 0.1%) Orbital Transformation .... 0.715 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.813 sec ( 0.2%) SOSCF solution .... 5.359 sec ( 1.3%) Finished LeanSCF after 404.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 488.0 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 15 Number of basis functions ... 1107 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 ( 4 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 4 nuclei) Geometric perturbations ... NO ( 15 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.1014, -0.1387, -0.0224) 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 ( 2.5 sec) Calculating integrals ... SD/FC/EFG integrals done ( 1.2 sec) Property integrals calculated in 3.9 sec Maximum memory used throughout the entire PROPINT-calculation: 263.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -562.100374580960 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 15 Number of basis functions ... 1107 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 ... -0.101440 -0.138715 -0.022421 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 ( 6 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 14 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 6 Total number of triplet perturbations ... 14 Total number of SOC perturbations ... 0 *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1107 Dimension of the CPSCF-problem ... 41652 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 6 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 4.2144e-17 ( 0.3 sec 6/ 6 done) CP-SCF equations solved in 0.3 sec Response densities calculated in 0.2 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1107 Dimension of the CPSCF-problem ... 41652 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 14 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.4235e-01 ( 27.2 sec 0/ 14 done) ITERATION 1: ||err||_max = 6.1852e-02 ( 28.2 sec 0/ 14 done) ITERATION 2: ||err||_max = 1.3046e-02 ( 28.8 sec 0/ 14 done) ITERATION 3: ||err||_max = 1.2141e-03 ( 29.2 sec 4/ 14 done) ITERATION 4: ||err||_max = 1.8150e-04 ( 21.0 sec 13/ 14 done) ITERATION 5: ||err||_max = 1.7973e-05 ( 2.2 sec 14/ 14 done) CP-SCF equations solved in 136.7 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 498.6 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 15 Number of basis functions ... 1107 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 ... -0.101440 -0.138715 -0.022421 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 ( 4 nuclei, 3 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 : -562.1003745809595102 Eh Basis : AO X Y Z Electronic contribution: 1.372631217 0.211551341 -0.175292644 Nuclear contribution : -2.972266322 -0.200210072 0.418859993 ----------------------------------------- Total Dipole Moment : -1.599635105 0.011341269 0.243567349 ----------------------------------------- Magnitude (a.u.) : 1.618111908 Magnitude (Debye) : 4.112913613 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.063168 0.036930 0.023305 Rotational constants in MHz : 1893.715292 1107.138332 698.669583 Dipole components along the rotational axes: x,y,z [a.u.] : 1.615613 -0.089882 -0.000732 x,y,z [Debye]: 4.106563 -0.228463 -0.001860 Dipole moment calculation done in 0.0 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 3 ---- Number of nuclear pairs to calculate DSO terms: 3 Number of nuclear pairs to calculate PSO terms: 3 Number of nuclear pairs to calculate FC terms: 3 Number of nuclear pairs to calculate SD terms: 3 Number of nuclear pairs to calculate SD/FC terms: 3 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 3.5 sec) Processing PSO nuclear pairs ... done ( 0.2 sec) Processing SD/FC nuclear pairs ... done ( 0.3 sec) ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5856 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0704 -0.7050 0.0226 7.4678 2.2891 -0.4625 1.2274 0.7736 -2.3060 Paramagnetic contribution to J (Hz): 2.6584 1.6394 0.1236 -6.9235 -1.9306 0.4856 -1.1388 -0.8095 1.9308 Fermi-contact contribution to J (Hz): 1.1864 0.0000 0.0000 0.0000 1.1864 0.0000 0.0000 0.0000 1.1864 Spin-dipolar contribution to J (Hz): 0.0633 -0.2706 -0.0562 0.2568 0.0071 -0.0314 0.0217 0.0485 -0.0386 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0216 -0.3006 0.0271 -0.3006 -0.4949 -0.0996 0.0271 -0.0996 0.4733 Total spin-spin coupling tensor J (Hz): 0.8594 0.3632 0.1170 0.5005 1.0571 -0.1078 0.1374 -0.0870 1.2460 Diagonalized JT*J matrix: J[9,12](DSO) -4.208 -2.234 3.355 iso= -1.029 J[9,12](PSO) 3.374 1.878 -2.593 iso= 0.886 J[9,12](FC) 1.186 1.186 1.186 iso= 1.186 J[9,12](SD) 0.050 -0.043 0.024 iso= 0.011 J[9,12](SD/FC) 0.081 0.492 -0.573 iso= 0.000 --------------- --------------- --------------- --------------- J[9,12](Total) 0.483 1.279 1.400 iso= 1.054 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8937 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0015 -0.1212 -0.3184 -2.6381 -1.8463 0.4197 -0.6936 0.0397 -1.8751 Paramagnetic contribution to J (Hz): 0.0897 0.0623 0.2895 2.5835 1.7871 -0.4141 0.6655 -0.0335 1.8391 Fermi-contact contribution to J (Hz): -0.0029 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0000 -0.0029 Spin-dipolar contribution to J (Hz): 0.0188 0.0041 -0.0007 0.0031 0.0189 0.0008 -0.0008 0.0007 0.0103 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0624 0.0532 0.0286 0.0532 -0.0051 -0.0199 0.0286 -0.0199 0.0674 Total spin-spin coupling tensor J (Hz): 0.0447 -0.0016 -0.0009 0.0018 -0.0483 -0.0136 -0.0003 -0.0131 0.0388 Diagonalized JT*J matrix: J[9,13](DSO) -1.986 -0.876 -0.859 iso= -1.240 J[9,13](PSO) 1.944 0.925 0.846 iso= 1.239 J[9,13](FC) -0.003 -0.003 -0.003 iso= -0.003 J[9,13](SD) 0.010 0.021 0.017 iso= 0.016 J[9,13](SD/FC) 0.075 -0.030 -0.044 iso= -0.000 --------------- --------------- --------------- --------------- J[9,13](Total) 0.041 0.037 -0.043 iso= 0.012 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0954 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.7567 3.7321 0.5213 1.1934 0.2842 0.4512 0.1436 0.0601 -3.9828 Paramagnetic contribution to J (Hz): 3.6330 -3.6300 -0.5052 -0.9413 -0.1076 -0.4463 -0.1050 -0.0322 3.8644 Fermi-contact contribution to J (Hz): 2.4931 0.0000 0.0000 0.0000 2.4931 0.0000 0.0000 0.0000 2.4931 Spin-dipolar contribution to J (Hz): 0.0169 0.0224 0.0042 -0.0604 -0.0078 0.0048 -0.0082 -0.0078 0.0220 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0745 -0.1261 0.0424 -0.1261 -0.2331 -0.0631 0.0424 -0.0631 0.3074 Total spin-spin coupling tensor J (Hz): 2.3118 -0.0015 0.0627 0.0657 2.4287 -0.0534 0.0729 -0.0430 2.7040 Diagonalized JT*J matrix: J[13,14](DSO) -4.850 1.364 -3.970 iso= -2.485 J[13,14](PSO) 4.647 -1.111 3.853 iso= 2.463 J[13,14](FC) 2.493 2.493 2.493 iso= 2.493 J[13,14](SD) 0.026 -0.017 0.022 iso= 0.010 J[13,14](SD/FC) -0.028 -0.296 0.323 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 2.289 2.434 2.722 iso= 2.482 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 9 H 12 H 13 H 14 H 9 H 0.000 1.054 0.012 0.000 12 H 1.054 0.000 0.000 0.000 13 H 0.012 0.000 0.000 2.482 14 H 0.000 0.000 2.482 0.000 NMR spin-spin coupling calculation done in 4.0 sec Maximum memory used throughout the entire PROP-calculation: 266.9 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 It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. 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.70019 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 ... 570.336 sec (= 9.506 min) Startup calculation ... 14.779 sec (= 0.246 min) 2.6 % SCF iterations ... 408.119 sec (= 6.802 min) 71.6 % Property integrals ... 4.234 sec (= 0.071 min) 0.7 % SCF Response ... 138.766 sec (= 2.313 min) 24.3 % Property calculations ... 4.437 sec (= 0.074 min) 0.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 9 minutes 30 seconds 724 msec