***************** * 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: Fri Apr 17 12:14:26 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 43693 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/caffeine *********************************** *************************************** 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> %eprnmr | 6> Nuclei = all H {ssall} | 7> end | 8> | 9> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.533694 0.655116 -0.071051 C 1.702756 -0.746988 -0.139393 N 0.541795 -1.526845 -0.076998 C 0.308774 1.373874 0.053624 C -0.806898 0.468047 0.122423 C -0.687636 -0.920489 0.051777 N -2.169234 0.706600 0.236542 C -2.764138 -0.523119 0.231776 N -1.900053 -1.534472 0.118778 C 0.679145 -2.974993 -0.150886 O 2.812335 -1.256406 -0.249935 O 0.262550 2.605642 0.090683 C -2.803085 2.005517 0.385561 C 2.768824 1.429726 -0.145431 H -3.854121 -0.631890 0.312058 H 1.177107 -3.267028 -1.096154 H -0.334166 -3.411021 -0.100588 H 1.298785 -3.348278 0.688178 H -2.366726 2.719109 -0.336982 H -2.636424 2.410856 1.403853 H -3.889012 1.898589 0.206516 H 3.294851 1.228389 -1.099099 H 3.450034 1.147481 0.680650 H 2.489441 2.495283 -0.074600 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.898262 1.237990 -0.134267 1 C 6.0000 0 12.011 3.217743 -1.411603 -0.263415 2 N 7.0000 0 14.007 1.023844 -2.885319 -0.145505 3 C 6.0000 0 12.011 0.583498 2.596246 0.101335 4 C 6.0000 0 12.011 -1.524816 0.884481 0.231346 5 C 6.0000 0 12.011 -1.299444 -1.739472 0.097844 6 N 7.0000 0 14.007 -4.099258 1.335280 0.447000 7 C 6.0000 0 12.011 -5.223464 -0.988552 0.437993 8 N 7.0000 0 14.007 -3.590580 -2.899732 0.224458 9 C 6.0000 0 12.011 1.283398 -5.621922 -0.285133 10 O 8.0000 0 15.999 5.314543 -2.374263 -0.472309 11 O 8.0000 0 15.999 0.496148 4.923950 0.171366 12 C 6.0000 0 12.011 -5.297063 3.789878 0.728605 13 C 6.0000 0 12.011 5.232319 2.701791 -0.274825 14 H 1.0000 0 1.008 -7.283233 -1.194099 0.589704 15 H 1.0000 0 1.008 2.224410 -6.173788 -2.071431 16 H 1.0000 0 1.008 -0.631482 -6.445896 -0.190084 17 H 1.0000 0 1.008 2.454348 -6.327328 1.300468 18 H 1.0000 0 1.008 -4.472464 5.138371 -0.636804 19 H 1.0000 0 1.008 -4.982119 4.555858 2.652898 20 H 1.0000 0 1.008 -7.349168 3.587813 0.390259 21 H 1.0000 0 1.008 6.226366 2.321319 -2.076996 22 H 1.0000 0 1.008 6.519619 2.168425 1.286242 23 H 1.0000 0 1.008 4.704362 4.715401 -0.140974 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.413912379048 0.00000000 0.00000000 N 2 1 0 1.399964470976 116.81371214 0.00000000 C 1 2 3 1.425687877689 127.36546640 359.92816466 C 4 1 2 1.438742460593 110.67221069 0.69907277 C 3 2 1 1.376862804757 119.95559209 359.67912336 N 5 4 1 1.387764409713 131.06744336 180.46126755 C 7 5 4 1.366068191172 105.81188629 178.92555772 N 8 7 5 1.335007987181 113.60170094 359.74746398 C 3 2 1 1.456522258308 118.25458485 179.72051503 O 2 1 3 1.225924871160 121.64457026 179.89867425 O 4 1 2 1.233191969436 122.57470412 180.81969052 C 7 5 4 1.452982837287 126.18199001 356.62283616 C 1 2 3 1.459828467115 114.99612472 180.25215569 H 8 7 5 1.098334771485 121.40391183 179.92437681 H 10 3 2 1.107601998234 110.35514755 301.26857126 H 10 3 2 1.104286868666 107.68227760 180.79839959 H 10 3 2 1.107846477144 110.44644518 60.39445675 H 13 7 5 1.105301364422 109.74805706 45.78078951 H 13 7 5 1.108600104233 110.82322118 286.87970864 H 13 7 5 1.105770391419 108.98737017 166.46940756 H 14 1 2 1.107575571472 110.44129477 59.87410357 H 14 1 2 1.107302633739 110.31880163 300.94056482 H 14 1 2 1.103849451465 107.14549123 180.33296877 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.671907173761 0.00000000 0.00000000 N 2 1 0 2.645549447365 116.81371214 0.00000000 C 1 2 3 2.694159641283 127.36546640 359.92816466 C 4 1 2 2.718829227765 110.67221069 0.69907277 C 3 2 1 2.601893624973 119.95559209 359.67912336 N 5 4 1 2.622494672760 131.06744336 180.46126755 C 7 5 4 2.581494761577 105.81188629 178.92555772 N 8 7 5 2.522799482370 113.60170094 359.74746398 C 3 2 1 2.752428176164 118.25458485 179.72051503 O 2 1 3 2.316662267255 121.64457026 179.89867425 O 4 1 2 2.330395092785 122.57470412 180.81969052 C 7 5 4 2.745739639761 126.18199001 356.62283616 C 1 2 3 2.758676005350 114.99612472 180.25215569 H 8 7 5 2.075551921470 121.40391183 179.92437681 H 10 3 2 2.093064442047 110.35514755 301.26857126 H 10 3 2 2.086799755065 107.68227760 180.79839959 H 10 3 2 2.093526440232 110.44644518 60.39445675 H 13 7 5 2.088716874208 109.74805706 45.78078951 H 13 7 5 2.094950589037 110.82322118 286.87970864 H 13 7 5 2.089603206780 108.98737017 166.46940756 H 14 1 2 2.093014502704 110.44129477 59.87410357 H 14 1 2 2.092498725137 110.31880163 300.94056482 H 14 1 2 2.085973156348 107.14549123 180.33296877 --------------------- 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 O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 --------------------------------- 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 --------------------------------- 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 ---------------------------------- 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 --------------------------------- 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 O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} 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 9C basis set group => 2 Atom 10O basis set group => 3 Atom 11O basis set group => 3 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 4 Atom 15H basis set group => 4 Atom 16H basis set group => 4 Atom 17H basis set group => 4 Atom 18H basis set group => 4 Atom 19H basis set group => 4 Atom 20H basis set group => 4 Atom 21H basis set group => 4 Atom 22H basis set group => 4 Atom 23H basis set group => 4 ------------------------------------------------------------------------------ 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 ... 24 Number of basis functions ... 1620 Number of shells ... 500 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 ... 8310 # of shells in Aux-J ... 1870 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 8310 # of shells in Aux-JK ... 1870 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 8310 # of shells in Aux-C ... 1870 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 500 => 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 ... 125250 Shell pairs after pre-screening ... 77024 Total number of primitive shell pairs ... 238793 Primitive shell pairs kept ... 113572 la=0 lb=0: 10656 shell pairs la=1 lb=0: 17766 shell pairs la=1 lb=1: 7484 shell pairs la=2 lb=0: 10917 shell pairs la=2 lb=1: 9219 shell pairs la=2 lb=2: 2862 shell pairs la=3 lb=0: 5453 shell pairs la=3 lb=1: 4665 shell pairs la=3 lb=2: 2841 shell pairs la=3 lb=3: 754 shell pairs la=4 lb=0: 1648 shell pairs la=4 lb=1: 1372 shell pairs la=4 lb=2: 859 shell pairs la=4 lb=3: 450 shell pairs la=4 lb=4: 78 shell pairs Checking whether 4 symmetric matrices of dimension 1620 fit in memory :Max Core in MB = 4096.00 MB in use = 101.59 MB left = 3994.41 MB needed = 40.07 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 10.3 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 11.0 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 10.3 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.406877917253 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.184e-06 Time for diagonalization ... 1.187 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.522 sec Total time needed ... 2.269 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 ... 121562 Total number of batches ... 1912 Average number of points per batch ... 63 Average number of grid points per atom ... 5065 Grids setup in 2.0 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 40.0 seconds Maximum memory used throughout the entire STARTUP-calculation: 872.5 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 .... 8310 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 102 Basis Dimension Dim .... 1620 Nuclear Repulsion ENuc .... 924.4068779173 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 ( 7.8 sec) Making the grid ... done ( 0.7 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 5.4 sec) promolecular density results # of electrons = 101.996147781 EX = -86.375985420 EC = -3.456199031 EX+EC = -89.832184451 Transforming the Hamiltonian ... done ( 0.4 sec) Diagonalizing the Hamiltonian ... done ( 1.2 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 16.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 19.0 sec Maximum memory used throughout the entire GUESS-calculation: 411.5 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 *** 1 -679.5454207982243133 0.00e+00 2.91e-04 5.59e-02 3.04e-01 0.700 103.4 2 -679.7284578493024583 -1.83e-01 1.79e-04 1.86e-02 7.75e-02 0.700 95.4 ***Turning on AO-DIIS*** 3 -679.7767650702064657 -4.83e-02 8.59e-05 8.57e-03 3.32e-02 0.700 91.8 4 -679.8145672296800512 -3.78e-02 1.54e-04 1.84e-02 2.52e-02 0.000 89.8 5 -679.9021372792722104 -8.76e-02 4.29e-05 5.11e-03 8.86e-03 0.000 91.6 6 -679.9031731662878428 -1.04e-03 2.14e-05 2.35e-03 4.27e-03 0.000 86.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -679.9032779815722733 -1.05e-04 1.03e-05 1.44e-03 1.70e-03 84.1 *** Restarting incremental Fock matrix formation *** 8 -679.9032962757805763 -1.83e-05 9.04e-06 8.09e-04 1.54e-04 100.0 9 -679.9032949648708382 1.31e-06 2.74e-06 2.39e-04 3.56e-04 76.0 10 -679.9032981588509301 -3.19e-06 3.45e-06 3.07e-04 2.06e-04 73.3 11 -679.9032963077031582 1.85e-06 1.06e-06 1.37e-04 2.53e-04 73.8 12 -679.9032987890764161 -2.48e-06 1.37e-06 1.17e-04 3.20e-05 70.4 13 -679.9032990680491366 -2.79e-07 5.45e-07 4.45e-05 4.78e-05 71.0 14 -679.9032985782314427 4.90e-07 6.21e-07 5.13e-05 1.90e-05 69.0 15 -679.9032983230806622 2.55e-07 3.24e-07 3.35e-05 2.85e-05 68.0 16 -679.9032990833268286 -7.60e-07 5.90e-07 4.98e-05 3.90e-06 65.9 17 -679.9032990924920341 -9.17e-09 2.06e-07 3.02e-05 9.50e-06 66.7 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -679.90329866316347 Eh -18501.10933 eV Components: Nuclear Repulsion : 924.40687791725281 Eh 25154.38997 eV Electronic Energy : -1604.31017658041628 Eh -43655.49931 eV One Electron Energy: -2759.60988028567044 Eh -75092.80249 eV Two Electron Energy: 1155.29970370525416 Eh 31437.30318 eV Virial components: Potential Energy : -1356.70888541132604 Eh -36917.92564 eV Kinetic Energy : 676.80558674816257 Eh 18416.81631 eV Virial Ratio : 2.00457695972914 DFT components: N(Alpha) : 51.000089953780 electrons N(Beta) : 51.000089953780 electrons N(Total) : 102.000179907561 electrons E(X) : -87.781047595638 Eh E(C) : -3.449649088043 Eh E(XC) : -91.230696683681 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.1652e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.0210e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0609e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6984e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.5018e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2994e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.729382 -509.6524 1 2.0000 -18.725993 -509.5602 2 2.0000 -14.075056 -383.0017 3 2.0000 -14.053972 -382.4280 4 2.0000 -14.046330 -382.2201 5 2.0000 -13.995650 -380.8410 6 2.0000 -10.017771 -272.5974 7 2.0000 -9.999766 -272.1075 8 2.0000 -9.967902 -271.2404 9 2.0000 -9.967414 -271.2271 10 2.0000 -9.947102 -270.6744 11 2.0000 -9.933857 -270.3140 12 2.0000 -9.926463 -270.1128 13 2.0000 -9.915155 -269.8051 14 2.0000 -0.985368 -26.8132 15 2.0000 -0.963103 -26.2074 16 2.0000 -0.951903 -25.9026 17 2.0000 -0.893317 -24.3084 18 2.0000 -0.858295 -23.3554 19 2.0000 -0.831721 -22.6323 20 2.0000 -0.725252 -19.7351 21 2.0000 -0.674590 -18.3565 22 2.0000 -0.666680 -18.1413 23 2.0000 -0.646253 -17.5854 24 2.0000 -0.599100 -16.3023 25 2.0000 -0.582873 -15.8608 26 2.0000 -0.546015 -14.8578 27 2.0000 -0.529205 -14.4004 28 2.0000 -0.485692 -13.2164 29 2.0000 -0.461901 -12.5690 30 2.0000 -0.459222 -12.4961 31 2.0000 -0.434296 -11.8178 32 2.0000 -0.432496 -11.7688 33 2.0000 -0.409734 -11.1494 34 2.0000 -0.407729 -11.0949 35 2.0000 -0.407177 -11.0798 36 2.0000 -0.388769 -10.5789 37 2.0000 -0.382323 -10.4035 38 2.0000 -0.378149 -10.2900 39 2.0000 -0.376878 -10.2554 40 2.0000 -0.356234 -9.6936 41 2.0000 -0.350333 -9.5330 42 2.0000 -0.345509 -9.4018 43 2.0000 -0.345209 -9.3936 44 2.0000 -0.292329 -7.9547 45 2.0000 -0.267194 -7.2707 46 2.0000 -0.257646 -7.0109 47 2.0000 -0.248733 -6.7684 48 2.0000 -0.238731 -6.4962 49 2.0000 -0.223476 -6.0811 50 2.0000 -0.200753 -5.4628 51 0.0000 -0.073460 -1.9990 52 0.0000 -0.026295 -0.7155 53 0.0000 -0.021534 -0.5860 54 0.0000 -0.018506 -0.5036 55 0.0000 -0.008582 -0.2335 56 0.0000 0.004430 0.1205 57 0.0000 0.014381 0.3913 58 0.0000 0.020963 0.5704 59 0.0000 0.026792 0.7291 60 0.0000 0.028825 0.7844 61 0.0000 0.036425 0.9912 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.248564 1 C : 0.538843 2 N : -0.206157 3 C : 0.399872 4 C : 0.032646 5 C : 0.242883 6 N : -0.080272 7 C : 0.066117 8 N : -0.392208 9 C : -0.221823 10 O : -0.451753 11 O : -0.475824 12 C : -0.202389 13 C : -0.240072 14 H : 0.120054 15 H : 0.126877 16 H : 0.117227 17 H : 0.125853 18 H : 0.137627 19 H : 0.136540 20 H : 0.096240 21 H : 0.129102 22 H : 0.130244 23 H : 0.118940 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.494333 s : 3.494333 pz : 1.503147 p : 3.616037 px : 1.082243 py : 1.030646 dz2 : 0.010695 d : 0.129671 dxz : 0.023058 dyz : 0.016101 dx2y2 : 0.043991 dxy : 0.035827 f0 : 0.001368 f : 0.008065 f+1 : 0.000879 f-1 : 0.000881 f+2 : 0.000705 f-2 : 0.000798 f+3 : 0.002415 f-3 : 0.001019 g0 : 0.000016 g : 0.000459 g+1 : 0.000032 g-1 : 0.000031 g+2 : 0.000032 g-2 : 0.000031 g+3 : 0.000006 g-3 : 0.000068 g+4 : 0.000122 g-4 : 0.000120 1 C s : 2.955150 s : 2.955150 pz : 0.853977 p : 2.268029 px : 0.731294 py : 0.682757 dz2 : 0.009321 d : 0.216158 dxz : 0.060027 dyz : 0.038062 dx2y2 : 0.056784 dxy : 0.051964 f0 : 0.002471 f : 0.020240 f+1 : 0.001690 f-1 : 0.001335 f+2 : 0.002416 f-2 : 0.002551 f+3 : 0.006853 f-3 : 0.002924 g0 : 0.000058 g : 0.001580 g+1 : 0.000159 g-1 : 0.000101 g+2 : 0.000117 g-2 : 0.000123 g+3 : 0.000027 g-3 : 0.000201 g+4 : 0.000407 g-4 : 0.000387 2 N s : 3.481919 s : 3.481919 pz : 1.504055 p : 3.573886 px : 1.046671 py : 1.023160 dz2 : 0.010735 d : 0.141497 dxz : 0.020679 dyz : 0.023181 dx2y2 : 0.040331 dxy : 0.046571 f0 : 0.001431 f : 0.008359 f+1 : 0.000896 f-1 : 0.000911 f+2 : 0.000789 f-2 : 0.000783 f+3 : 0.002498 f-3 : 0.001052 g0 : 0.000018 g : 0.000496 g+1 : 0.000036 g-1 : 0.000036 g+2 : 0.000030 g-2 : 0.000036 g+3 : 0.000009 g-3 : 0.000073 g+4 : 0.000126 g-4 : 0.000132 3 C s : 3.026554 s : 3.026554 pz : 0.828925 p : 2.375363 px : 0.769541 py : 0.776898 dz2 : 0.008240 d : 0.179726 dxz : 0.026432 dyz : 0.056259 dx2y2 : 0.012569 dxy : 0.076225 f0 : 0.002192 f : 0.017113 f+1 : 0.001045 f-1 : 0.001546 f+2 : 0.002139 f-2 : 0.001794 f+3 : 0.005804 f-3 : 0.002592 g0 : 0.000046 g : 0.001373 g+1 : 0.000056 g-1 : 0.000162 g+2 : 0.000110 g-2 : 0.000087 g+3 : 0.000012 g-3 : 0.000188 g+4 : 0.000343 g-4 : 0.000369 4 C s : 3.176419 s : 3.176419 pz : 1.102829 p : 2.682372 px : 0.727098 py : 0.852445 dz2 : 0.008039 d : 0.093041 dxz : 0.036795 dyz : 0.021210 dx2y2 : 0.015657 dxy : 0.011340 f0 : 0.002313 f : 0.014785 f+1 : 0.001580 f-1 : 0.001014 f+2 : 0.002238 f-2 : 0.000801 f+3 : 0.003913 f-3 : 0.002928 g0 : 0.000029 g : 0.000737 g+1 : 0.000075 g-1 : 0.000040 g+2 : 0.000068 g-2 : 0.000037 g+3 : 0.000055 g-3 : 0.000072 g+4 : 0.000178 g-4 : 0.000182 5 C s : 3.096517 s : 3.096517 pz : 0.949905 p : 2.520827 px : 0.776014 py : 0.794908 dz2 : 0.005811 d : 0.121210 dxz : 0.046968 dyz : 0.029740 dx2y2 : 0.027503 dxy : 0.011188 f0 : 0.002552 f : 0.017566 f+1 : 0.001854 f-1 : 0.001095 f+2 : 0.002287 f-2 : 0.001686 f+3 : 0.005898 f-3 : 0.002195 g0 : 0.000037 g : 0.000997 g+1 : 0.000114 g-1 : 0.000063 g+2 : 0.000074 g-2 : 0.000071 g+3 : 0.000014 g-3 : 0.000139 g+4 : 0.000236 g-4 : 0.000248 6 N s : 3.405963 s : 3.405963 pz : 1.426226 p : 3.517254 px : 1.067843 py : 1.023184 dz2 : 0.010493 d : 0.147177 dxz : 0.028769 dyz : 0.024695 dx2y2 : 0.044271 dxy : 0.038948 f0 : 0.001422 f : 0.009352 f+1 : 0.000865 f-1 : 0.001031 f+2 : 0.001213 f-2 : 0.000812 f+3 : 0.001111 f-3 : 0.002899 g0 : 0.000020 g : 0.000526 g+1 : 0.000044 g-1 : 0.000047 g+2 : 0.000037 g-2 : 0.000033 g+3 : 0.000072 g-3 : 0.000013 g+4 : 0.000133 g-4 : 0.000128 7 C s : 3.074784 s : 3.074784 pz : 0.948958 p : 2.689600 px : 0.960947 py : 0.779695 dz2 : 0.005150 d : 0.153816 dxz : 0.014159 dyz : 0.040682 dx2y2 : 0.065033 dxy : 0.028792 f0 : 0.002010 f : 0.014736 f+1 : 0.001383 f-1 : 0.001208 f+2 : 0.000583 f-2 : 0.002541 f+3 : 0.003171 f-3 : 0.003841 g0 : 0.000035 g : 0.000948 g+1 : 0.000043 g-1 : 0.000101 g+2 : 0.000062 g-2 : 0.000089 g+3 : 0.000107 g-3 : 0.000028 g+4 : 0.000234 g-4 : 0.000250 8 N s : 3.706718 s : 3.706718 pz : 1.217494 p : 3.606793 px : 1.013422 py : 1.375877 dz2 : 0.007691 d : 0.072086 dxz : 0.015768 dyz : 0.013532 dx2y2 : 0.013503 dxy : 0.021592 f0 : 0.001018 f : 0.006228 f+1 : 0.000612 f-1 : 0.000478 f+2 : 0.000325 f-2 : 0.001250 f+3 : 0.001306 f-3 : 0.001239 g0 : 0.000020 g : 0.000384 g+1 : 0.000033 g-1 : 0.000042 g+2 : 0.000015 g-2 : 0.000036 g+3 : 0.000028 g-3 : 0.000041 g+4 : 0.000082 g-4 : 0.000087 9 C s : 3.307812 s : 3.307812 pz : 1.061810 p : 2.816924 px : 1.029111 py : 0.726003 dz2 : 0.011391 d : 0.089184 dxz : 0.015589 dyz : 0.029140 dx2y2 : 0.015827 dxy : 0.017237 f0 : 0.000875 f : 0.007323 f+1 : 0.000968 f-1 : 0.000869 f+2 : 0.001549 f-2 : 0.000354 f+3 : 0.001361 f-3 : 0.001347 g0 : 0.000055 g : 0.000581 g+1 : 0.000069 g-1 : 0.000065 g+2 : 0.000086 g-2 : 0.000065 g+3 : 0.000003 g-3 : 0.000055 g+4 : 0.000086 g-4 : 0.000097 10 O s : 3.894256 s : 3.894256 pz : 1.471511 p : 4.517904 px : 1.366822 py : 1.679570 dz2 : 0.003761 d : 0.036384 dxz : 0.012006 dyz : 0.002986 dx2y2 : 0.008608 dxy : 0.009022 f0 : 0.000397 f : 0.002998 f+1 : 0.000234 f-1 : 0.000092 f+2 : 0.000378 f-2 : 0.000482 f+3 : 0.000876 f-3 : 0.000540 g0 : 0.000010 g : 0.000210 g+1 : 0.000040 g-1 : 0.000009 g+2 : 0.000013 g-2 : 0.000015 g+3 : 0.000006 g-3 : 0.000036 g+4 : 0.000049 g-4 : 0.000033 11 O s : 3.890153 s : 3.890153 pz : 1.465145 p : 4.544716 px : 1.778859 py : 1.300712 dz2 : 0.004095 d : 0.037805 dxz : 0.000429 dyz : 0.013984 dx2y2 : 0.011077 dxy : 0.008221 f0 : 0.000419 f : 0.002941 f+1 : 0.000064 f-1 : 0.000234 f+2 : 0.000761 f-2 : 0.000034 f+3 : 0.000921 f-3 : 0.000508 g0 : 0.000008 g : 0.000209 g+1 : 0.000000 g-1 : 0.000050 g+2 : 0.000017 g-2 : 0.000008 g+3 : 0.000002 g-3 : 0.000039 g+4 : 0.000034 g-4 : 0.000052 12 C s : 3.283458 s : 3.283458 pz : 1.064859 p : 2.824120 px : 0.966661 py : 0.792601 dz2 : 0.014005 d : 0.087376 dxz : 0.006080 dyz : 0.032167 dx2y2 : 0.022137 dxy : 0.012987 f0 : 0.001006 f : 0.006860 f+1 : 0.000562 f-1 : 0.000977 f+2 : 0.000573 f-2 : 0.001146 f+3 : 0.001264 f-3 : 0.001333 g0 : 0.000066 g : 0.000575 g+1 : 0.000039 g-1 : 0.000099 g+2 : 0.000059 g-2 : 0.000058 g+3 : 0.000062 g-3 : 0.000006 g+4 : 0.000094 g-4 : 0.000090 13 C s : 3.306108 s : 3.306108 pz : 1.062951 p : 2.836760 px : 0.823056 py : 0.950753 dz2 : 0.010881 d : 0.089253 dxz : 0.036080 dyz : 0.008123 dx2y2 : 0.020302 dxy : 0.013868 f0 : 0.000843 f : 0.007367 f+1 : 0.001138 f-1 : 0.000684 f+2 : 0.000411 f-2 : 0.001453 f+3 : 0.001629 f-3 : 0.001210 g0 : 0.000056 g : 0.000583 g+1 : 0.000104 g-1 : 0.000030 g+2 : 0.000069 g-2 : 0.000081 g+3 : 0.000007 g-3 : 0.000051 g+4 : 0.000089 g-4 : 0.000096 14 H s : 0.836237 s : 0.836237 pz : 0.017260 p : 0.040133 px : 0.015690 py : 0.007184 dz2 : 0.000314 d : 0.003556 dxz : 0.001305 dyz : 0.000065 dx2y2 : 0.000636 dxy : 0.001236 f0 : 0.000006 f : 0.000019 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000001 f+3 : -0.000000 f-3 : 0.000003 15 H s : 0.829985 s : 0.829985 pz : 0.013903 p : 0.038827 px : 0.015287 py : 0.009637 dz2 : 0.001426 d : 0.004278 dxz : 0.000965 dyz : 0.000808 dx2y2 : 0.000668 dxy : 0.000412 f0 : 0.000013 f : 0.000033 f+1 : 0.000003 f-1 : 0.000002 f+2 : 0.000008 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000001 16 H s : 0.837951 s : 0.837951 pz : 0.014644 p : 0.040327 px : 0.015899 py : 0.009784 dz2 : 0.000252 d : 0.004459 dxz : 0.001642 dyz : 0.000248 dx2y2 : 0.001255 dxy : 0.001063 f0 : 0.000006 f : 0.000036 f+1 : 0.000003 f-1 : 0.000002 f+2 : 0.000007 f-2 : 0.000004 f+3 : 0.000012 f-3 : 0.000002 17 H s : 0.830910 s : 0.830910 pz : 0.014351 p : 0.038921 px : 0.014970 py : 0.009600 dz2 : 0.001565 d : 0.004283 dxz : 0.000688 dyz : 0.000567 dx2y2 : 0.000932 dxy : 0.000531 f0 : 0.000011 f : 0.000033 f+1 : 0.000004 f-1 : 0.000002 f+2 : 0.000009 f-2 : 0.000003 f+3 : 0.000004 f-3 : 0.000001 18 H s : 0.820015 s : 0.820015 pz : 0.012163 p : 0.038061 px : 0.016096 py : 0.009802 dz2 : 0.001449 d : 0.004264 dxz : 0.000579 dyz : 0.000450 dx2y2 : 0.001088 dxy : 0.000697 f0 : 0.000007 f : 0.000034 f+1 : 0.000003 f-1 : 0.000007 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000001 f-3 : 0.000007 19 H s : 0.821816 s : 0.821816 pz : 0.014755 p : 0.037424 px : 0.013939 py : 0.008730 dz2 : 0.001236 d : 0.004187 dxz : 0.001394 dyz : 0.000901 dx2y2 : 0.000349 dxy : 0.000308 f0 : 0.000012 f : 0.000033 f+1 : 0.000008 f-1 : 0.000002 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000000 f-3 : 0.000001 20 H s : 0.860955 s : 0.860955 pz : 0.015144 p : 0.038496 px : 0.011575 py : 0.011777 dz2 : 0.000398 d : 0.004273 dxz : 0.001602 dyz : 0.000137 dx2y2 : 0.000470 dxy : 0.001668 f0 : 0.000005 f : 0.000035 f+1 : 0.000006 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000012 21 H s : 0.828001 s : 0.828001 pz : 0.013703 p : 0.038574 px : 0.009343 py : 0.015528 dz2 : 0.001433 d : 0.004290 dxz : 0.000669 dyz : 0.001145 dx2y2 : 0.000503 dxy : 0.000539 f0 : 0.000013 f : 0.000034 f+1 : 0.000002 f-1 : 0.000004 f+2 : 0.000004 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000001 22 H s : 0.827205 s : 0.827205 pz : 0.013715 p : 0.038244 px : 0.008965 py : 0.015564 dz2 : 0.001579 d : 0.004274 dxz : 0.000403 dyz : 0.000793 dx2y2 : 0.000709 dxy : 0.000791 f0 : 0.000011 f : 0.000033 f+1 : 0.000004 f-1 : 0.000002 f+2 : 0.000004 f-2 : 0.000007 f+3 : 0.000004 f-3 : 0.000002 23 H s : 0.831176 s : 0.831176 pz : 0.015060 p : 0.045209 px : 0.018657 py : 0.011491 dz2 : 0.000281 d : 0.004640 dxz : 0.000302 dyz : 0.001593 dx2y2 : 0.001004 dxy : 0.001460 f0 : 0.000006 f : 0.000036 f+1 : 0.000002 f-1 : 0.000003 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000009 f-3 : 0.000005 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.234826 1 C : -0.557050 2 N : 0.226045 3 C : -0.489678 4 C : -0.118370 5 C : -0.281974 6 N : 0.222225 7 C : -0.074766 8 N : 0.221557 9 C : 0.275834 10 O : 0.227958 11 O : 0.212097 12 C : 0.286065 13 C : 0.264930 14 H : -0.073084 15 H : -0.060560 16 H : -0.069467 17 H : -0.060436 18 H : -0.058601 19 H : -0.056855 20 H : -0.063589 21 H : -0.062599 22 H : -0.062980 23 H : -0.081528 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.756984 s : 2.756984 pz : 1.229551 p : 3.427482 px : 1.098645 py : 1.099286 dz2 : 0.047450 d : 0.533561 dxz : 0.084291 dyz : 0.073220 dx2y2 : 0.172944 dxy : 0.155656 f0 : 0.004151 f : 0.044544 f+1 : 0.002896 f-1 : 0.003153 f+2 : 0.005298 f-2 : 0.005724 f+3 : 0.017473 f-3 : 0.005849 g0 : 0.000100 g : 0.002602 g+1 : 0.000294 g-1 : 0.000301 g+2 : 0.000283 g-2 : 0.000293 g+3 : 0.000070 g-3 : 0.000263 g+4 : 0.000497 g-4 : 0.000501 1 C s : 2.570232 s : 2.570232 pz : 0.749395 p : 2.594882 px : 0.958017 py : 0.887470 dz2 : 0.096251 d : 1.191567 dxz : 0.215483 dyz : 0.154336 dx2y2 : 0.369934 dxy : 0.355563 f0 : 0.009360 f : 0.186385 f+1 : 0.013252 f-1 : 0.009675 f+2 : 0.024371 f-2 : 0.026936 f+3 : 0.068050 f-3 : 0.034741 g0 : 0.000653 g : 0.013984 g+1 : 0.002404 g-1 : 0.001304 g+2 : 0.001582 g-2 : 0.001578 g+3 : 0.000217 g-3 : 0.000944 g+4 : 0.003083 g-4 : 0.002220 2 N s : 2.734138 s : 2.734138 pz : 1.231961 p : 3.428174 px : 1.116686 py : 1.079527 dz2 : 0.044566 d : 0.560465 dxz : 0.087108 dyz : 0.088047 dx2y2 : 0.157534 dxy : 0.183211 f0 : 0.004726 f : 0.048328 f+1 : 0.003311 f-1 : 0.002898 f+2 : 0.005962 f-2 : 0.006749 f+3 : 0.018457 f-3 : 0.006224 g0 : 0.000103 g : 0.002849 g+1 : 0.000384 g-1 : 0.000322 g+2 : 0.000294 g-2 : 0.000318 g+3 : 0.000070 g-3 : 0.000318 g+4 : 0.000524 g-4 : 0.000515 3 C s : 2.587448 s : 2.587448 pz : 0.732385 p : 2.617446 px : 0.891704 py : 0.993356 dz2 : 0.084889 d : 1.115300 dxz : 0.116492 dyz : 0.227483 dx2y2 : 0.282652 dxy : 0.403784 f0 : 0.008673 f : 0.157039 f+1 : 0.006417 f-1 : 0.013418 f+2 : 0.025348 f-2 : 0.015337 f+3 : 0.059142 f-3 : 0.028704 g0 : 0.000495 g : 0.012444 g+1 : 0.000638 g-1 : 0.002532 g+2 : 0.001254 g-2 : 0.001415 g+3 : 0.000090 g-3 : 0.000947 g+4 : 0.002017 g-4 : 0.003056 4 C s : 2.562058 s : 2.562058 pz : 0.884134 p : 2.732477 px : 0.881732 py : 0.966610 dz2 : 0.069901 d : 0.719321 dxz : 0.128768 dyz : 0.089899 dx2y2 : 0.226582 dxy : 0.204172 f0 : 0.007061 f : 0.098780 f+1 : 0.008242 f-1 : 0.005008 f+2 : 0.020382 f-2 : 0.006366 f+3 : 0.029577 f-3 : 0.022144 g0 : 0.000255 g : 0.005733 g+1 : 0.000845 g-1 : 0.000435 g+2 : 0.000723 g-2 : 0.000463 g+3 : 0.000437 g-3 : 0.000250 g+4 : 0.000993 g-4 : 0.001331 5 C s : 2.557539 s : 2.557539 pz : 0.792042 p : 2.652732 px : 0.905863 py : 0.954827 dz2 : 0.080268 d : 0.933850 dxz : 0.177331 dyz : 0.130452 dx2y2 : 0.263433 dxy : 0.282366 f0 : 0.007583 f : 0.130014 f+1 : 0.010315 f-1 : 0.005944 f+2 : 0.019792 f-2 : 0.017342 f+3 : 0.048053 f-3 : 0.020984 g0 : 0.000347 g : 0.007839 g+1 : 0.001326 g-1 : 0.000734 g+2 : 0.000842 g-2 : 0.000856 g+3 : 0.000157 g-3 : 0.000519 g+4 : 0.001744 g-4 : 0.001313 6 N s : 2.731215 s : 2.731215 pz : 1.167794 p : 3.375353 px : 1.102825 py : 1.104735 dz2 : 0.046178 d : 0.612863 dxz : 0.109604 dyz : 0.099299 dx2y2 : 0.178979 dxy : 0.178802 f0 : 0.003734 f : 0.055157 f+1 : 0.002875 f-1 : 0.003551 f+2 : 0.009834 f-2 : 0.006718 f+3 : 0.006926 f-3 : 0.021520 g0 : 0.000106 g : 0.003186 g+1 : 0.000454 g-1 : 0.000398 g+2 : 0.000347 g-2 : 0.000309 g+3 : 0.000192 g-3 : 0.000145 g+4 : 0.000812 g-4 : 0.000423 7 C s : 2.589648 s : 2.589648 pz : 0.783332 p : 2.625582 px : 0.945686 py : 0.896564 dz2 : 0.063542 d : 0.741772 dxz : 0.046331 dyz : 0.158958 dx2y2 : 0.286169 dxy : 0.186772 f0 : 0.005979 f : 0.111020 f+1 : 0.006285 f-1 : 0.007933 f+2 : 0.005351 f-2 : 0.024090 f+3 : 0.026945 f-3 : 0.034436 g0 : 0.000299 g : 0.006745 g+1 : 0.000391 g-1 : 0.001346 g+2 : 0.000706 g-2 : 0.000924 g+3 : 0.000365 g-3 : 0.000147 g+4 : 0.001144 g-4 : 0.001423 8 N s : 2.913998 s : 2.913998 pz : 1.048158 p : 3.462434 px : 1.089316 py : 1.324960 dz2 : 0.033347 d : 0.355256 dxz : 0.081250 dyz : 0.026789 dx2y2 : 0.100621 dxy : 0.113249 f0 : 0.002734 f : 0.044256 f+1 : 0.002733 f-1 : 0.002226 f+2 : 0.002105 f-2 : 0.009796 f+3 : 0.013455 f-3 : 0.011207 g0 : 0.000102 g : 0.002499 g+1 : 0.000406 g-1 : 0.000136 g+2 : 0.000167 g-2 : 0.000254 g+3 : 0.000186 g-3 : 0.000148 g+4 : 0.000558 g-4 : 0.000542 9 C s : 2.535139 s : 2.535139 pz : 0.949696 p : 2.680299 px : 0.956919 py : 0.773684 dz2 : 0.070235 d : 0.447917 dxz : 0.056404 dyz : 0.116102 dx2y2 : 0.107932 dxy : 0.097245 f0 : 0.006205 f : 0.058713 f+1 : 0.005291 f-1 : 0.008362 f+2 : 0.011260 f-2 : 0.003972 f+3 : 0.010762 f-3 : 0.012860 g0 : 0.000100 g : 0.002098 g+1 : 0.000006 g-1 : 0.000443 g+2 : 0.000221 g-2 : 0.000130 g+3 : 0.000031 g-3 : 0.000323 g+4 : 0.000365 g-4 : 0.000479 10 O s : 3.267275 s : 3.267275 pz : 1.340654 p : 4.339129 px : 1.469968 py : 1.528508 dz2 : 0.015620 d : 0.146657 dxz : 0.033135 dyz : 0.007885 dx2y2 : 0.045630 dxy : 0.044388 f0 : 0.001722 f : 0.017341 f+1 : 0.001775 f-1 : 0.000659 f+2 : 0.001598 f-2 : 0.002030 f+3 : 0.005887 f-3 : 0.003670 g0 : 0.000074 g : 0.001640 g+1 : 0.000216 g-1 : 0.000049 g+2 : 0.000103 g-2 : 0.000116 g+3 : 0.000053 g-3 : 0.000211 g+4 : 0.000527 g-4 : 0.000291 11 O s : 3.276334 s : 3.276334 pz : 1.334676 p : 4.345052 px : 1.552071 py : 1.458305 dz2 : 0.015600 d : 0.148190 dxz : 0.000771 dyz : 0.036364 dx2y2 : 0.045423 dxy : 0.050032 f0 : 0.001690 f : 0.016763 f+1 : 0.000456 f-1 : 0.001870 f+2 : 0.002892 f-2 : 0.000126 f+3 : 0.006394 f-3 : 0.003335 g0 : 0.000059 g : 0.001565 g+1 : 0.000003 g-1 : 0.000249 g+2 : 0.000128 g-2 : 0.000080 g+3 : 0.000018 g-3 : 0.000197 g+4 : 0.000270 g-4 : 0.000561 12 C s : 2.537383 s : 2.537383 pz : 0.950309 p : 2.680428 px : 0.914617 py : 0.815501 dz2 : 0.076777 d : 0.436467 dxz : 0.026973 dyz : 0.131502 dx2y2 : 0.117033 dxy : 0.084183 f0 : 0.007061 f : 0.057589 f+1 : 0.004761 f-1 : 0.007335 f+2 : 0.005566 f-2 : 0.009966 f+3 : 0.012432 f-3 : 0.010468 g0 : 0.000106 g : 0.002068 g+1 : 0.000115 g-1 : 0.000307 g+2 : 0.000143 g-2 : 0.000203 g+3 : 0.000335 g-3 : 0.000049 g+4 : 0.000464 g-4 : 0.000346 13 C s : 2.534910 s : 2.534910 pz : 0.947241 p : 2.682482 px : 0.826591 py : 0.908650 dz2 : 0.072152 d : 0.456501 dxz : 0.142257 dyz : 0.028723 dx2y2 : 0.114530 dxy : 0.098840 f0 : 0.006103 f : 0.059085 f+1 : 0.007661 f-1 : 0.005854 f+2 : 0.004109 f-2 : 0.010946 f+3 : 0.012010 f-3 : 0.012404 g0 : 0.000099 g : 0.002093 g+1 : 0.000260 g-1 : 0.000175 g+2 : 0.000138 g-2 : 0.000216 g+3 : 0.000017 g-3 : 0.000328 g+4 : 0.000432 g-4 : 0.000426 14 H s : 0.802727 s : 0.802727 pz : 0.066771 p : 0.212599 px : 0.107288 py : 0.038540 dz2 : 0.004524 d : 0.056150 dxz : 0.019944 dyz : 0.000495 dx2y2 : 0.013709 dxy : 0.017478 f0 : 0.000216 f : 0.001608 f+1 : 0.000171 f-1 : 0.000031 f+2 : 0.000370 f-2 : 0.000037 f+3 : 0.000327 f-3 : 0.000456 15 H s : 0.775164 s : 0.775164 pz : 0.099734 p : 0.224742 px : 0.075664 py : 0.049344 dz2 : 0.019832 d : 0.059051 dxz : 0.014974 dyz : 0.012701 dx2y2 : 0.006724 dxy : 0.004820 f0 : 0.000504 f : 0.001603 f+1 : 0.000267 f-1 : 0.000228 f+2 : 0.000296 f-2 : 0.000219 f+3 : 0.000062 f-3 : 0.000027 16 H s : 0.767555 s : 0.767555 pz : 0.067036 p : 0.240152 px : 0.115206 py : 0.057910 dz2 : 0.004460 d : 0.060131 dxz : 0.020463 dyz : 0.002834 dx2y2 : 0.016524 dxy : 0.015850 f0 : 0.000231 f : 0.001629 f+1 : 0.000157 f-1 : 0.000065 f+2 : 0.000237 f-2 : 0.000175 f+3 : 0.000479 f-3 : 0.000284 17 H s : 0.775481 s : 0.775481 pz : 0.092199 p : 0.224371 px : 0.080783 py : 0.051389 dz2 : 0.019584 d : 0.058984 dxz : 0.012162 dyz : 0.010248 dx2y2 : 0.009842 dxy : 0.007147 f0 : 0.000398 f : 0.001601 f+1 : 0.000252 f-1 : 0.000170 f+2 : 0.000323 f-2 : 0.000260 f+3 : 0.000131 f-3 : 0.000067 18 H s : 0.767524 s : 0.767524 pz : 0.086186 p : 0.229846 px : 0.073528 py : 0.070133 dz2 : 0.018366 d : 0.059614 dxz : 0.008331 dyz : 0.011186 dx2y2 : 0.011768 dxy : 0.009962 f0 : 0.000265 f : 0.001616 f+1 : 0.000124 f-1 : 0.000347 f+2 : 0.000298 f-2 : 0.000253 f+3 : 0.000114 f-3 : 0.000215 19 H s : 0.774315 s : 0.774315 pz : 0.105116 p : 0.222224 px : 0.060239 py : 0.056870 dz2 : 0.018766 d : 0.058725 dxz : 0.017217 dyz : 0.015820 dx2y2 : 0.003553 dxy : 0.003368 f0 : 0.000507 f : 0.001591 f+1 : 0.000318 f-1 : 0.000361 f+2 : 0.000188 f-2 : 0.000185 f+3 : 0.000010 f-3 : 0.000022 20 H s : 0.778314 s : 0.778314 pz : 0.068140 p : 0.224349 px : 0.105953 py : 0.050256 dz2 : 0.005724 d : 0.059309 dxz : 0.021529 dyz : 0.000956 dx2y2 : 0.011961 dxy : 0.019140 f0 : 0.000190 f : 0.001617 f+1 : 0.000264 f-1 : 0.000030 f+2 : 0.000345 f-2 : 0.000051 f+3 : 0.000269 f-3 : 0.000469 21 H s : 0.775846 s : 0.775846 pz : 0.100170 p : 0.225809 px : 0.062390 py : 0.063249 dz2 : 0.019754 d : 0.059335 dxz : 0.014110 dyz : 0.014288 dx2y2 : 0.005254 dxy : 0.005929 f0 : 0.000507 f : 0.001609 f+1 : 0.000315 f-1 : 0.000198 f+2 : 0.000235 f-2 : 0.000272 f+3 : 0.000048 f-3 : 0.000034 22 H s : 0.775742 s : 0.775742 pz : 0.091449 p : 0.226220 px : 0.069724 py : 0.065047 dz2 : 0.019598 d : 0.059406 dxz : 0.011878 dyz : 0.010172 dx2y2 : 0.008416 dxy : 0.009342 f0 : 0.000385 f : 0.001612 f+1 : 0.000334 f-1 : 0.000091 f+2 : 0.000289 f-2 : 0.000298 f+3 : 0.000125 f-3 : 0.000088 23 H s : 0.762455 s : 0.762455 pz : 0.067682 p : 0.255932 px : 0.081833 py : 0.106417 dz2 : 0.004723 d : 0.061505 dxz : 0.002430 dyz : 0.020614 dx2y2 : 0.015620 dxy : 0.018119 f0 : 0.000227 f : 0.001636 f+1 : 0.000041 f-1 : 0.000194 f+2 : 0.000268 f-2 : 0.000140 f+3 : 0.000410 f-3 : 0.000356 ***************************** * 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 7.2486 7.0000 -0.2486 3.2771 3.2771 -0.0000 1 C 5.4612 6.0000 0.5388 3.9847 3.9847 -0.0000 2 N 7.2062 7.0000 -0.2062 3.2540 3.2540 -0.0000 3 C 5.6001 6.0000 0.3999 4.0759 4.0759 -0.0000 4 C 5.9674 6.0000 0.0326 3.7062 3.7062 -0.0000 5 C 5.7571 6.0000 0.2429 3.9146 3.9146 0.0000 6 N 7.0803 7.0000 -0.0803 3.4014 3.4014 0.0000 7 C 5.9339 6.0000 0.0661 4.0709 4.0709 0.0000 8 N 7.3922 7.0000 -0.3922 3.0071 3.0071 0.0000 9 C 6.2218 6.0000 -0.2218 3.8843 3.8843 -0.0000 10 O 8.4518 8.0000 -0.4518 2.0291 2.0291 -0.0000 11 O 8.4758 8.0000 -0.4758 2.0363 2.0363 -0.0000 12 C 6.2024 6.0000 -0.2024 3.8780 3.8780 -0.0000 13 C 6.2401 6.0000 -0.2401 3.8846 3.8846 0.0000 14 H 0.8799 1.0000 0.1201 1.0285 1.0285 0.0000 15 H 0.8731 1.0000 0.1269 1.0016 1.0016 -0.0000 16 H 0.8828 1.0000 0.1172 1.0149 1.0149 0.0000 17 H 0.8741 1.0000 0.1259 1.0018 1.0018 0.0000 18 H 0.8624 1.0000 0.1376 0.9985 0.9985 -0.0000 19 H 0.8635 1.0000 0.1365 0.9916 0.9916 -0.0000 20 H 0.9038 1.0000 0.0962 1.0122 1.0122 -0.0000 21 H 0.8709 1.0000 0.1291 0.9985 0.9985 0.0000 22 H 0.8698 1.0000 0.1302 0.9973 0.9973 -0.0000 23 H 0.8811 1.0000 0.1189 1.0204 1.0204 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0674 B( 0-N , 3-C ) : 1.1046 B( 0-N , 13-C ) : 0.9552 B( 1-C , 2-N ) : 1.0896 B( 1-C , 10-O ) : 1.7806 B( 2-N , 5-C ) : 1.1314 B( 2-N , 9-C ) : 0.9446 B( 3-C , 4-C ) : 1.1352 B( 3-C , 11-O ) : 1.7800 B( 4-C , 5-C ) : 1.3587 B( 4-C , 6-N ) : 1.0987 B( 5-C , 8-N ) : 1.2900 B( 6-N , 7-C ) : 1.3389 B( 6-N , 12-C ) : 0.9199 B( 7-C , 8-N ) : 1.5133 B( 7-C , 14-H ) : 0.9773 B( 9-C , 15-H ) : 0.9644 B( 9-C , 16-H ) : 0.9705 B( 9-C , 17-H ) : 0.9650 B( 12-C , 18-H ) : 0.9629 B( 12-C , 19-H ) : 0.9648 B( 12-C , 20-H ) : 0.9787 B( 13-C , 21-H ) : 0.9631 B( 13-C , 22-H ) : 0.9617 B( 13-C , 23-H ) : 0.9686 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 24 min 1 sec Total time .... 1441.646 sec Sum of individual times .... 1378.475 sec ( 95.6%) SCF preparation .... 0.501 sec ( 0.0%) Fock matrix formation .... 1336.075 sec ( 92.7%) Startup .... 0.494 sec ( 0.0% of F) Split-RI-J .... 1167.244 sec ( 87.4% of F) XC integration .... 227.310 sec ( 17.0% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 29.218 sec ( 12.9% of XC) Density eval. .... 74.577 sec ( 32.8% of XC) XC-Functional eval. .... 1.250 sec ( 0.6% of XC) XC-Potential eval. .... 120.928 sec ( 53.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 2.633 sec ( 0.2%) Total Energy calculation .... 0.375 sec ( 0.0%) Population analysis .... 1.147 sec ( 0.1%) Orbital Transformation .... 4.390 sec ( 0.3%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 19.706 sec ( 1.4%) SOSCF solution .... 13.647 sec ( 0.9%) Finished LeanSCF after 1441.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 941.9 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1620 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 ( 10 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 10 nuclei) Geometric perturbations ... NO ( 24 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.0062, 0.0036, 0.0570) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.4 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 11.1 sec) Calculating integrals ... SD/FC/EFG integrals done ( 6.7 sec) Property integrals calculated in 18.6 sec Maximum memory used throughout the entire PROPINT-calculation: 477.9 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -679.903298663163 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1620 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 ... 0.006248 0.003617 0.057042 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 72 perturbations) Nucleus-orbit perturbations ... YES ( 21 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 49 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 21 Total number of triplet perturbations ... 49 Total number of SOC perturbations ... 0 *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1620 Dimension of the CPSCF-problem ... 80019 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 21 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 2.8175e-17 ( 2.0 sec 21/ 21 done) CP-SCF equations solved in 2.1 sec Response densities calculated in 1.1 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1620 Dimension of the CPSCF-problem ... 80019 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 49 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.6499e-01 ( 201.0 sec 0/ 49 done) ITERATION 1: ||err||_max = 6.0442e-02 ( 202.5 sec 0/ 49 done) ITERATION 2: ||err||_max = 1.2435e-02 ( 206.8 sec 0/ 49 done) ITERATION 3: ||err||_max = 1.0498e-03 ( 208.2 sec 30/ 49 done) ITERATION 4: ||err||_max = 1.5997e-04 ( 81.6 sec 46/ 49 done) ITERATION 5: ||err||_max = 1.7060e-05 ( 13.0 sec 49/ 49 done) CP-SCF equations solved in 913.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 2399.4 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1620 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 ... 0.006248 0.003617 0.057042 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 ( 10 nuclei, 16 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 : -679.9032986631634685 Eh Basis : AO X Y Z Electronic contribution: -0.166134397 -1.000004572 -0.112246566 Nuclear contribution : -1.282210713 1.157277403 0.261775123 ----------------------------------------- Total Dipole Moment : -1.448345110 0.157272831 0.149528558 ----------------------------------------- Magnitude (a.u.) : 1.464512578 Magnitude (Debye) : 3.722495141 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.035081 0.023329 0.014126 Rotational constants in MHz : 1051.714502 699.391768 423.487773 Dipole components along the rotational axes: x,y,z [a.u.] : 1.434552 -0.294061 0.019615 x,y,z [Debye]: 3.646342 -0.747444 0.049859 Dipole moment calculation done in 0.3 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 16 ---- Number of nuclear pairs to calculate DSO terms: 16 Number of nuclear pairs to calculate PSO terms: 16 Number of nuclear pairs to calculate FC terms: 16 Number of nuclear pairs to calculate SD terms: 16 Number of nuclear pairs to calculate SD/FC terms: 16 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 7.1 sec) Processing PSO nuclear pairs ... done ( 2.9 sec) Processing SD/FC nuclear pairs ... done ( 4.3 sec) ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5038 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0048 0.1748 -0.0519 -2.7083 -0.4953 0.2264 -0.1982 0.0039 -0.7604 Paramagnetic contribution to J (Hz): 0.0932 -0.2955 0.0347 2.5997 0.5032 -0.2151 0.1820 0.0083 0.7109 Fermi-contact contribution to J (Hz): 0.0065 0.0000 0.0000 0.0000 0.0065 0.0000 0.0000 0.0000 0.0065 Spin-dipolar contribution to J (Hz): 0.0080 -0.0065 0.0004 0.0031 -0.0074 -0.0013 0.0008 -0.0008 0.0153 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0228 0.0042 -0.0002 0.0042 -0.0415 -0.0032 -0.0002 -0.0032 0.0186 Total spin-spin coupling tensor J (Hz): 0.1257 -0.1229 -0.0170 -0.1012 -0.0344 0.0067 -0.0156 0.0083 -0.0091 Diagonalized JT*J matrix: J[14,16](DSO) -0.776 -1.515 1.031 iso= -0.420 J[14,16](PSO) 0.725 1.442 -0.859 iso= 0.436 J[14,16](FC) 0.006 0.006 0.006 iso= 0.006 J[14,16](SD) 0.015 -0.004 0.005 iso= 0.005 J[14,16](SD/FC) 0.019 -0.018 -0.001 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -0.011 -0.088 0.181 iso= 0.027 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7233 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0556 0.8082 -0.0467 3.5036 0.2845 -0.3453 -1.0754 -1.4867 -2.1265 Paramagnetic contribution to J (Hz): 1.9571 -0.6235 -0.0019 -3.3543 -0.0738 0.2656 1.0591 1.4455 2.0100 Fermi-contact contribution to J (Hz): -0.7951 0.0000 0.0000 0.0000 -0.7951 0.0000 0.0000 0.0000 -0.7951 Spin-dipolar contribution to J (Hz): 0.0078 -0.0351 0.0101 0.0197 -0.0265 0.0128 -0.0016 -0.0023 0.0021 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0885 -0.1330 -0.1315 -0.1330 -0.1186 -0.0872 -0.1315 -0.0872 0.2071 Total spin-spin coupling tensor J (Hz): -0.9741 0.0165 -0.1700 0.0360 -0.7294 -0.1540 -0.1493 -0.1307 -0.7024 Diagonalized JT*J matrix: J[14,18](DSO) 0.548 -2.344 -2.102 iso= -1.299 J[14,18](PSO) -0.422 2.306 2.009 iso= 1.298 J[14,18](FC) -0.795 -0.795 -0.795 iso= -0.795 J[14,18](SD) -0.017 -0.008 0.008 iso= -0.006 J[14,18](SD/FC) 0.157 0.017 -0.173 iso= 0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -0.529 -0.824 -1.053 iso= -0.802 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4544 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5768 0.3518 0.1076 3.1971 0.5482 0.1318 2.0264 2.3754 -1.2189 Paramagnetic contribution to J (Hz): 1.4460 -0.1748 -0.0168 -3.0569 -0.3234 0.0163 -1.9735 -2.2701 1.0897 Fermi-contact contribution to J (Hz): -1.1220 0.0000 0.0000 0.0000 -1.1220 0.0000 0.0000 0.0000 -1.1220 Spin-dipolar contribution to J (Hz): 0.0075 -0.0177 -0.0317 0.0300 0.0043 -0.0263 0.0030 0.0168 0.0099 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1770 -0.0747 0.1378 -0.0747 0.0615 0.0644 0.1378 0.0644 0.1155 Total spin-spin coupling tensor J (Hz): -1.4224 0.0845 0.1968 0.0955 -0.8315 0.1861 0.1936 0.1865 -1.1258 Diagonalized JT*J matrix: J[14,19](DSO) 1.983 -1.884 -2.346 iso= -0.749 J[14,19](PSO) -1.677 1.730 2.159 iso= 0.737 J[14,19](FC) -1.122 -1.122 -1.122 iso= -1.122 J[14,19](SD) 0.001 0.001 0.020 iso= 0.007 J[14,19](SD/FC) 0.114 0.116 -0.230 iso= -0.000 --------------- --------------- --------------- --------------- J[14,19](Total) -0.701 -1.159 -1.519 iso= -1.127 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5329 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7589 -3.0534 0.1233 3.2895 3.5908 -0.2939 -0.1390 -0.4581 1.6240 Paramagnetic contribution to J (Hz): 0.3158 3.0202 -0.1144 -3.2692 -2.8647 0.2686 0.1390 0.4116 -1.9709 Fermi-contact contribution to J (Hz): -0.2670 0.0000 0.0000 0.0000 -0.2670 0.0000 0.0000 0.0000 -0.2670 Spin-dipolar contribution to J (Hz): 0.0938 0.0665 0.0135 -0.0577 0.1250 -0.0054 -0.0182 -0.0101 0.0038 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3592 -0.0037 0.0283 -0.0037 0.4188 -0.0907 0.0283 -0.0907 -0.0595 Total spin-spin coupling tensor J (Hz): -0.9755 0.0296 0.0506 -0.0411 1.0029 -0.1214 0.0101 -0.1474 -0.6697 Diagonalized JT*J matrix: J[14,20](DSO) 1.561 0.602 2.292 iso= 1.485 J[14,20](PSO) -1.909 -0.731 -1.880 iso= -1.507 J[14,20](FC) -0.267 -0.267 -0.267 iso= -0.267 J[14,20](SD) 0.004 0.106 0.112 iso= 0.074 J[14,20](SD/FC) -0.065 -0.143 0.208 iso= -0.000 --------------- --------------- --------------- --------------- J[14,20](Total) -0.676 -0.431 0.465 iso= -0.214 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8154 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2218 -2.3257 -10.6405 3.1513 -7.3488 -4.0369 -2.6787 0.3297 -2.3731 Paramagnetic contribution to J (Hz): -1.8348 2.4654 8.8600 -2.5159 6.3465 3.9706 1.3280 -0.0430 2.5062 Fermi-contact contribution to J (Hz): -12.1187 0.0000 0.0000 0.0000 -12.1187 0.0000 0.0000 0.0000 -12.1187 Spin-dipolar contribution to J (Hz): 0.4966 0.0794 -0.5512 0.5348 0.1886 0.2281 0.4560 0.6190 0.5390 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.8389 -2.0401 0.5339 -2.0401 2.1313 -2.6707 0.5339 -2.6707 -1.2940 Total spin-spin coupling tensor J (Hz): -11.0740 -1.8209 -1.7979 -0.8699 -10.8011 -2.5089 -0.3609 -1.7650 -12.7405 Diagonalized JT*J matrix: J[15,16](DSO) -6.085 7.680 -8.095 iso= -2.167 J[15,16](PSO) 4.818 -5.237 7.437 iso= 2.339 J[15,16](FC) -12.119 -12.119 -12.119 iso= -12.119 J[15,16](SD) -0.201 0.555 0.870 iso= 0.408 J[15,16](SD/FC) 4.387 -1.462 -2.927 iso= -0.001 --------------- --------------- --------------- --------------- J[15,16](Total) -9.200 -10.582 -14.833 iso= -11.539 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7903 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -7.0681 1.1470 5.3586 1.0941 -7.0777 -3.9981 -3.1470 2.4574 8.2210 Paramagnetic contribution to J (Hz): 6.1356 -1.4663 -4.9448 -1.4312 5.9808 3.5920 3.1877 -2.3444 -5.6330 Fermi-contact contribution to J (Hz): -13.8967 0.0000 0.0000 0.0000 -13.8967 0.0000 0.0000 0.0000 -13.8967 Spin-dipolar contribution to J (Hz): 0.5970 -0.5103 0.4028 -0.4998 0.1184 -0.1953 -0.4386 0.2136 0.6772 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.2626 2.8033 0.1150 2.8033 2.6736 -0.0040 0.1150 -0.0040 -1.4126 Total spin-spin coupling tensor J (Hz): -15.4949 1.9736 0.9316 1.9664 -12.2016 -0.6054 -0.2829 0.3226 -12.0441 Diagonalized JT*J matrix: J[15,17](DSO) -6.216 8.320 -8.028 iso= -1.975 J[15,17](PSO) 4.896 -5.712 7.299 iso= 2.161 J[15,17](FC) -13.897 -13.897 -13.897 iso= -13.897 J[15,17](SD) -0.184 0.676 0.900 iso= 0.464 J[15,17](SD/FC) 4.120 -1.406 -2.716 iso= -0.001 --------------- --------------- --------------- --------------- J[15,17](Total) -11.281 -12.019 -16.441 iso= -13.247 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9693 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5730 1.4475 0.6836 0.0004 0.6281 0.8877 -0.2546 -1.1059 -0.8260 Paramagnetic contribution to J (Hz): 0.5475 -1.3857 -0.6779 0.0538 -0.5576 -0.8932 0.2633 1.1050 0.7624 Fermi-contact contribution to J (Hz): -0.0358 0.0000 0.0000 0.0000 -0.0358 0.0000 0.0000 0.0000 -0.0358 Spin-dipolar contribution to J (Hz): 0.0039 -0.0009 -0.0012 -0.0012 0.0027 0.0003 -0.0014 0.0009 0.0016 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0054 0.0058 0.0067 0.0058 0.0025 -0.0016 0.0067 -0.0016 0.0029 Total spin-spin coupling tensor J (Hz): -0.0627 0.0667 0.0112 0.0587 0.0398 -0.0068 0.0140 -0.0017 -0.0950 Diagonalized JT*J matrix: J[15,21](DSO) 0.748 -0.414 -1.105 iso= -0.257 J[15,21](PSO) -0.670 0.384 1.039 iso= 0.251 J[15,21](FC) -0.036 -0.036 -0.036 iso= -0.036 J[15,21](SD) 0.002 0.002 0.004 iso= 0.003 J[15,21](SD/FC) 0.006 0.003 -0.009 iso= -0.000 --------------- --------------- --------------- --------------- J[15,21](Total) 0.050 -0.061 -0.107 iso= -0.039 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8146 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 4.9311 3.4335 1.9996 -3.2798 -7.6317 -0.3402 9.4156 3.1875 -3.7796 Paramagnetic contribution to J (Hz): -3.1366 -2.9168 -0.8224 3.2224 6.6599 -0.0334 -7.8601 -3.2830 3.4767 Fermi-contact contribution to J (Hz): -12.1373 0.0000 0.0000 0.0000 -12.1373 0.0000 0.0000 0.0000 -12.1373 Spin-dipolar contribution to J (Hz): 0.5171 0.5334 -0.4070 -0.0543 0.2699 -0.6432 0.5492 -0.3280 0.4411 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.0098 -1.5783 -0.6905 -1.5783 1.6088 3.1697 -0.6905 3.1697 -0.5989 Total spin-spin coupling tensor J (Hz): -10.8355 -0.5281 0.0797 -1.6900 -11.2305 2.1529 1.4142 2.7461 -12.5979 Diagonalized JT*J matrix: J[16,17](DSO) -6.096 7.786 -8.171 iso= -2.160 J[16,17](PSO) 4.824 -5.318 7.494 iso= 2.333 J[16,17](FC) -12.137 -12.137 -12.137 iso= -12.137 J[16,17](SD) -0.202 0.558 0.872 iso= 0.409 J[16,17](SD/FC) 4.383 -1.472 -2.911 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) -9.228 -10.583 -14.853 iso= -11.555 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9840 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6376 1.6779 -0.5978 -0.1351 0.5880 -0.7666 0.2221 0.9403 -0.7569 Paramagnetic contribution to J (Hz): 0.6104 -1.6155 0.5910 0.1915 -0.5191 0.7734 -0.2324 -0.9395 0.6969 Fermi-contact contribution to J (Hz): -0.0388 0.0000 0.0000 0.0000 -0.0388 0.0000 0.0000 0.0000 -0.0388 Spin-dipolar contribution to J (Hz): 0.0041 -0.0011 0.0005 -0.0014 0.0027 0.0001 0.0010 -0.0007 0.0011 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0068 0.0061 -0.0050 0.0061 0.0012 -0.0007 -0.0050 -0.0007 0.0056 Total spin-spin coupling tensor J (Hz): -0.0688 0.0674 -0.0112 0.0610 0.0340 0.0061 -0.0144 -0.0007 -0.0921 Diagonalized JT*J matrix: J[17,22](DSO) 0.848 -0.537 -1.118 iso= -0.269 J[17,22](PSO) -0.761 0.498 1.052 iso= 0.263 J[17,22](FC) -0.039 -0.039 -0.039 iso= -0.039 J[17,22](SD) 0.002 0.002 0.004 iso= 0.003 J[17,22](SD/FC) 0.006 0.003 -0.008 iso= -0.000 --------------- --------------- --------------- --------------- J[17,22](Total) 0.056 -0.073 -0.109 iso= -0.042 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7884 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.9496 0.2026 -0.0093 -0.5791 -7.5237 1.9747 -4.0954 -7.7408 7.4287 Paramagnetic contribution to J (Hz): 4.7826 0.1466 -0.4818 0.8347 6.7976 -2.2041 3.5469 6.8874 -5.0190 Fermi-contact contribution to J (Hz): -14.7771 0.0000 0.0000 0.0000 -14.7771 0.0000 0.0000 0.0000 -14.7771 Spin-dipolar contribution to J (Hz): 0.0453 0.4662 0.2399 0.4437 0.6820 0.4568 -0.2838 -0.3171 0.6954 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.3168 -3.0878 -0.0152 -3.0878 -0.8009 -0.3867 -0.0152 -0.3867 -1.5158 Total spin-spin coupling tensor J (Hz): -13.5819 -2.2725 -0.2665 -2.3885 -15.6220 -0.1594 -0.8475 -1.5572 -13.1876 Diagonalized JT*J matrix: J[18,19](DSO) -6.253 8.240 -8.032 iso= -2.015 J[18,19](PSO) 4.939 -5.657 7.279 iso= 2.187 J[18,19](FC) -14.777 -14.777 -14.777 iso= -14.777 J[18,19](SD) -0.181 0.686 0.918 iso= 0.474 J[18,19](SD/FC) 4.214 -1.434 -2.780 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) -12.058 -12.941 -17.392 iso= -14.131 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8127 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.5999 9.7959 -7.9765 2.4738 -4.2201 -1.6369 -0.4879 -0.2147 -5.3479 Paramagnetic contribution to J (Hz): -1.0871 -8.2168 7.0167 -1.5408 3.9103 0.8825 -0.0310 -0.5350 4.6773 Fermi-contact contribution to J (Hz): -12.5650 0.0000 0.0000 0.0000 -12.5650 0.0000 0.0000 0.0000 -12.5650 Spin-dipolar contribution to J (Hz): 0.6092 0.3359 -0.2575 -0.3223 0.2249 -0.6162 0.6497 -0.3653 0.3761 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.4799 -0.5848 -1.1027 -0.5848 1.5441 3.3466 -1.1027 3.3466 -0.0639 Total spin-spin coupling tensor J (Hz): -11.9229 1.3302 -2.3201 0.0260 -11.1058 1.9760 -0.9720 2.2316 -12.9234 Diagonalized JT*J matrix: J[18,20](DSO) -6.100 7.413 -8.282 iso= -2.323 J[18,20](PSO) 4.822 -4.962 7.640 iso= 2.500 J[18,20](FC) -12.565 -12.565 -12.565 iso= -12.565 J[18,20](SD) -0.211 0.550 0.871 iso= 0.403 J[18,20](SD/FC) 4.401 -1.506 -2.894 iso= 0.000 --------------- --------------- --------------- --------------- J[18,20](Total) -9.652 -11.070 -15.229 iso= -11.984 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8684 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8775 -1.0732 0.7091 1.1276 -0.8059 0.1195 0.0004 0.0333 -0.2204 Paramagnetic contribution to J (Hz): -0.7579 1.0577 -0.7060 -1.1241 0.7618 -0.1142 0.0096 -0.0318 0.1829 Fermi-contact contribution to J (Hz): -0.0021 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0000 -0.0021 Spin-dipolar contribution to J (Hz): 0.0112 -0.0008 -0.0037 -0.0000 0.0036 0.0016 0.0030 -0.0016 0.0054 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0661 0.0030 0.0213 0.0030 -0.0404 0.0012 0.0213 0.0012 -0.0256 Total spin-spin coupling tensor J (Hz): 0.1948 -0.0133 0.0206 0.0064 -0.0830 0.0081 0.0343 0.0011 -0.0599 Diagonalized JT*J matrix: J[18,23](DSO) -0.244 -0.799 0.894 iso= -0.050 J[18,23](PSO) 0.207 0.754 -0.774 iso= 0.062 J[18,23](FC) -0.002 -0.002 -0.002 iso= -0.002 J[18,23](SD) 0.005 0.004 0.011 iso= 0.007 J[18,23](SD/FC) -0.027 -0.039 0.067 iso= -0.000 --------------- --------------- --------------- --------------- J[18,23](Total) -0.061 -0.083 0.195 iso= 0.017 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8069 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9171 5.6954 12.1586 1.2858 -5.3734 1.7201 2.5624 2.0107 -0.6700 Paramagnetic contribution to J (Hz): 1.7539 -4.8770 -10.3843 -0.8990 4.4453 -0.9266 -1.3841 -1.0656 1.3188 Fermi-contact contribution to J (Hz): -12.2092 0.0000 0.0000 0.0000 -12.2092 0.0000 0.0000 0.0000 -12.2092 Spin-dipolar contribution to J (Hz): 0.7363 0.1109 0.3703 -0.2102 -0.0826 0.3967 -0.6592 0.2871 0.5886 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.0025 -0.0908 0.8368 -0.0908 3.5236 -2.0436 0.8368 -2.0436 -1.5213 Total spin-spin coupling tensor J (Hz): -12.6386 0.8385 2.9814 0.0858 -9.6963 -0.8534 1.3560 -0.8114 -12.4930 Diagonalized JT*J matrix: J[19,20](DSO) -6.141 7.600 -8.419 iso= -2.320 J[19,20](PSO) 4.846 -5.083 7.755 iso= 2.506 J[19,20](FC) -12.209 -12.209 -12.209 iso= -12.209 J[19,20](SD) -0.215 0.582 0.875 iso= 0.414 J[19,20](SD/FC) 4.262 -1.370 -2.892 iso= -0.000 --------------- --------------- --------------- --------------- J[19,20](Total) -9.457 -10.480 -14.890 iso= -11.609 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7883 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -8.0476 0.1533 6.6192 0.3806 -5.9639 -2.0630 -3.7123 0.7174 8.3044 Paramagnetic contribution to J (Hz): 7.3608 -0.3498 -6.0110 -0.5453 4.6615 1.9105 3.6648 -0.8902 -5.7107 Fermi-contact contribution to J (Hz): -14.5757 0.0000 0.0000 0.0000 -14.5757 0.0000 0.0000 0.0000 -14.5757 Spin-dipolar contribution to J (Hz): 0.7709 -0.3686 0.3914 -0.3674 -0.0739 -0.2147 -0.4415 0.2104 0.6773 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.4509 2.5934 0.1218 2.5934 2.9130 -0.0292 0.1218 -0.0292 -1.4636 Total spin-spin coupling tensor J (Hz): -15.9425 2.0283 1.1214 2.0613 -13.0391 -0.3964 -0.3672 0.0083 -12.7682 Diagonalized JT*J matrix: J[21,22](DSO) -6.183 8.450 -7.973 iso= -1.902 J[21,22](PSO) 4.863 -5.826 7.275 iso= 2.104 J[21,22](FC) -14.576 -14.576 -14.576 iso= -14.576 J[21,22](SD) -0.196 0.675 0.895 iso= 0.458 J[21,22](SD/FC) 4.109 -1.452 -2.659 iso= -0.000 --------------- --------------- --------------- --------------- J[21,22](Total) -11.983 -12.729 -17.038 iso= -13.917 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8175 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.8054 -2.1519 -3.3364 -7.6096 -0.4646 10.9880 -2.0146 1.9666 -2.0018 Paramagnetic contribution to J (Hz): 3.3017 1.3467 2.2961 6.3302 1.3089 -9.5289 0.9525 -1.0535 2.1903 Fermi-contact contribution to J (Hz): -11.8520 0.0000 0.0000 0.0000 -11.8520 0.0000 0.0000 0.0000 -11.8520 Spin-dipolar contribution to J (Hz): 0.0037 0.1588 -0.5077 -0.3020 0.6816 0.3045 -0.1981 -0.7469 0.5383 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.0306 0.8877 2.3866 0.8877 -1.7171 1.2179 2.3866 1.2179 -1.3144 Total spin-spin coupling tensor J (Hz): -9.3214 0.2413 0.8386 -0.6937 -12.0432 2.9815 1.1264 1.3841 -12.4396 Diagonalized JT*J matrix: J[21,23](DSO) -6.023 7.728 -7.977 iso= -2.091 J[21,23](PSO) 4.755 -5.282 7.328 iso= 2.267 J[21,23](FC) -11.852 -11.852 -11.852 iso= -11.852 J[21,23](SD) -0.194 0.550 0.868 iso= 0.408 J[21,23](SD/FC) 4.358 -1.417 -2.941 iso= -0.000 --------------- --------------- --------------- --------------- J[21,23](Total) -8.956 -10.273 -14.575 iso= -11.268 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8193 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9521 -2.7337 3.1683 -9.5241 0.5662 -9.2095 1.3104 -1.2639 -3.9324 Paramagnetic contribution to J (Hz): 2.8063 1.7034 -2.1725 7.9305 0.4624 8.0925 -0.3401 0.6063 3.5763 Fermi-contact contribution to J (Hz): -11.7218 0.0000 0.0000 0.0000 -11.7218 0.0000 0.0000 0.0000 -11.7218 Spin-dipolar contribution to J (Hz): 0.1362 0.2427 0.5999 -0.3682 0.6350 -0.2373 0.2374 0.7328 0.4389 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.0980 0.8915 -2.9284 0.8915 -1.4896 -1.4414 -2.9284 -1.4414 -0.6081 Total spin-spin coupling tensor J (Hz): -9.6333 0.1039 -1.3326 -1.0703 -11.5477 -2.7957 -1.7206 -1.3662 -12.2471 Diagonalized JT*J matrix: J[22,23](DSO) -6.037 7.711 -7.992 iso= -2.106 J[22,23](PSO) 4.770 -5.268 7.343 iso= 2.282 J[22,23](FC) -11.722 -11.722 -11.722 iso= -11.722 J[22,23](SD) -0.196 0.543 0.863 iso= 0.403 J[22,23](SD/FC) 4.365 -1.412 -2.953 iso= 0.000 --------------- --------------- --------------- --------------- J[22,23](Total) -8.819 -10.148 -14.461 iso= -11.143 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 14 H 15 H 16 H 17 H 18 H 19 H 14 H 0.000 0.000 0.027 0.000 -0.802 -1.127 15 H 0.000 0.000 -11.539 -13.247 0.000 0.000 16 H 0.027 -11.539 0.000 -11.555 0.000 0.000 17 H 0.000 -13.247 -11.555 0.000 0.000 0.000 18 H -0.802 0.000 0.000 0.000 0.000 -14.131 19 H -1.127 0.000 0.000 0.000 -14.131 0.000 20 H -0.214 0.000 0.000 0.000 -11.984 -11.609 21 H 0.000 -0.039 0.000 0.000 0.000 0.000 22 H 0.000 0.000 0.000 -0.042 0.000 0.000 23 H 0.000 0.000 0.000 0.000 0.017 0.000 20 H 21 H 22 H 23 H 14 H -0.214 0.000 0.000 0.000 15 H 0.000 -0.039 0.000 0.000 16 H 0.000 0.000 0.000 0.000 17 H 0.000 0.000 -0.042 0.000 18 H -11.984 0.000 0.000 0.017 19 H -11.609 0.000 0.000 0.000 20 H 0.000 0.000 0.000 0.000 21 H 0.000 0.000 -13.917 -11.268 22 H 0.000 -13.917 0.000 -11.143 23 H 0.000 -11.268 -11.143 0.000 NMR spin-spin coupling calculation done in 14.3 sec Maximum memory used throughout the entire PROP-calculation: 484.5 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs 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 ... 2470.062 sec (= 41.168 min) Startup calculation ... 40.129 sec (= 0.669 min) 1.6 % SCF iterations ... 1460.971 sec (= 24.350 min) 59.1 % Property integrals ... 19.513 sec (= 0.325 min) 0.8 % SCF Response ... 933.119 sec (= 15.552 min) 37.8 % Property calculations ... 16.329 sec (= 0.272 min) 0.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 41 minutes 10 seconds 714 msec