***************** * 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 11:31:29 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 32260 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/caffeine *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** Information: The global flag for NMR shieldings has been found ==>> will calculate the shieldings for all atoms in the system ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcSseg-3 F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). ----- 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! ================================================================================ NOTE: Magnetic properties with GIAOs requested for meta-GGA functional => Setting %eprnmr tau = Dobson ================================================================================ INPUT FILE ================================================================================ NAME = orca_nmr.inp | 1> !TPSS pcSseg-3 autoaux tightscf NMR | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> ****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 : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 3 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 4 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} 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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} 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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} 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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} 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 : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} 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 ... 1338 Number of shells ... 390 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 ... 5988 # of shells in Aux-J ... 1356 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5988 # of shells in Aux-JK ... 1356 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5988 # of shells in Aux-C ... 1356 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 390 => 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 ... 76245 Shell pairs after pre-screening ... 54884 Total number of primitive shell pairs ... 192019 Primitive shell pairs kept ... 98149 la=0 lb=0: 4992 shell pairs la=1 lb=0: 12636 shell pairs la=1 lb=1: 7914 shell pairs la=2 lb=0: 6396 shell pairs la=2 lb=1: 7938 shell pairs la=2 lb=2: 2048 shell pairs la=3 lb=0: 3081 shell pairs la=3 lb=1: 3732 shell pairs la=3 lb=2: 1905 shell pairs la=3 lb=3: 464 shell pairs la=4 lb=0: 1179 shell pairs la=4 lb=1: 1437 shell pairs la=4 lb=2: 738 shell pairs la=4 lb=3: 346 shell pairs la=4 lb=4: 78 shell pairs Checking whether 4 symmetric matrices of dimension 1338 fit in memory :Max Core in MB = 4096.00 MB in use = 77.49 MB left = 4018.51 MB needed = 27.34 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 7.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 4.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.7 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.406877917253 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.887e-06 Time for diagonalization ... 0.649 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.286 sec Total time needed ... 1.208 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 1.9 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 22.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 542.7 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... TPSS Correlation Functional Correlation .... TPSS LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 5.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 5988 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 102 Basis Dimension Dim .... 1338 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 ( 6.2 sec) Making the grid ... done ( 0.6 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 4.0 sec) promolecular density results # of electrons = 101.996147781 EX = -86.375985420 EC = -3.456199031 EX+EC = -89.832184451 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.6 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 12.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 14.0 sec Maximum memory used throughout the entire GUESS-calculation: 314.7 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 -680.4386436630240951 0.00e+00 3.94e-04 5.01e-02 3.01e-01 0.700 83.2 2 -680.6158854339894333 -1.77e-01 2.63e-04 3.86e-02 8.32e-02 0.700 76.7 ***Turning on AO-DIIS*** 3 -680.6657438378788356 -4.99e-02 1.72e-04 2.07e-02 3.41e-02 0.700 74.5 4 -680.7035549321228700 -3.78e-02 3.95e-04 4.90e-02 2.06e-02 0.000 71.9 5 -680.7897762849697756 -8.62e-02 5.22e-05 4.25e-03 8.31e-03 0.000 73.5 6 -680.7906045323313720 -8.28e-04 2.65e-05 2.48e-03 3.58e-03 0.000 69.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -680.7906789397109151 -7.44e-05 1.29e-05 1.13e-03 1.92e-03 69.1 *** Restarting incremental Fock matrix formation *** 8 -680.7906957929535565 -1.69e-05 1.01e-05 7.76e-04 1.45e-04 81.7 9 -680.7906951708396264 6.22e-07 2.81e-06 2.50e-04 2.25e-04 64.3 10 -680.7906976868828224 -2.52e-06 3.06e-06 2.24e-04 8.13e-05 62.9 11 -680.7906969214061519 7.65e-07 7.40e-07 7.87e-05 2.08e-04 61.1 12 -680.7906979871618205 -1.07e-06 1.37e-06 9.38e-05 4.12e-05 58.4 13 -680.7906980656039195 -7.84e-08 4.57e-07 3.11e-05 8.20e-05 59.7 14 -680.7906979820202196 8.36e-08 7.37e-07 5.16e-05 1.95e-05 57.8 15 -680.7906977093714431 2.73e-07 4.02e-07 2.90e-05 3.78e-05 57.9 16 -680.7906980052880499 -2.96e-07 4.36e-07 5.19e-05 6.19e-06 56.6 17 -680.7906981453502340 -1.40e-07 3.04e-07 4.28e-05 9.42e-06 54.8 18 -680.7906977382858713 4.07e-07 5.46e-07 6.12e-05 1.01e-06 54.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -680.79069769666057 Eh -18525.25669 eV Components: Nuclear Repulsion : 924.40687791725281 Eh 25154.38997 eV Electronic Energy : -1605.19757561391339 Eh -43679.64666 eV One Electron Energy: -2759.79775740335890 Eh -75097.91488 eV Two Electron Energy: 1154.60018178944551 Eh 31418.26822 eV Virial components: Potential Energy : -1358.55671085052745 Eh -36968.20753 eV Kinetic Energy : 677.76601315386677 Eh 18442.95084 eV Virial Ratio : 2.00446272678785 DFT components: N(Alpha) : 51.000088718682 electrons N(Beta) : 51.000088718682 electrons N(Total) : 102.000177437364 electrons E(X) : -88.752363866022 Eh E(C) : -3.461601926274 Eh E(XC) : -92.213965792296 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.0706e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1161e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.4614e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9218e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0071e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.3569e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.861424 -513.2455 1 2.0000 -18.858546 -513.1671 2 2.0000 -14.187117 -386.0511 3 2.0000 -14.166086 -385.4788 4 2.0000 -14.158337 -385.2679 5 2.0000 -14.110898 -383.9771 6 2.0000 -10.122134 -275.4373 7 2.0000 -10.103384 -274.9271 8 2.0000 -10.071757 -274.0664 9 2.0000 -10.069944 -274.0171 10 2.0000 -10.054190 -273.5884 11 2.0000 -10.034447 -273.0512 12 2.0000 -10.033394 -273.0225 13 2.0000 -10.021814 -272.7074 14 2.0000 -1.001695 -27.2575 15 2.0000 -0.978190 -26.6179 16 2.0000 -0.967986 -26.3402 17 2.0000 -0.908256 -24.7149 18 2.0000 -0.872995 -23.7554 19 2.0000 -0.845167 -22.9982 20 2.0000 -0.736999 -20.0548 21 2.0000 -0.686188 -18.6721 22 2.0000 -0.676840 -18.4177 23 2.0000 -0.657138 -17.8816 24 2.0000 -0.605424 -16.4744 25 2.0000 -0.590808 -16.0767 26 2.0000 -0.553266 -15.0551 27 2.0000 -0.534489 -14.5442 28 2.0000 -0.490196 -13.3389 29 2.0000 -0.465555 -12.6684 30 2.0000 -0.463233 -12.6052 31 2.0000 -0.439147 -11.9498 32 2.0000 -0.436743 -11.8844 33 2.0000 -0.413517 -11.2524 34 2.0000 -0.412445 -11.2232 35 2.0000 -0.410957 -11.1827 36 2.0000 -0.394070 -10.7232 37 2.0000 -0.387890 -10.5550 38 2.0000 -0.382966 -10.4210 39 2.0000 -0.380713 -10.3597 40 2.0000 -0.362436 -9.8624 41 2.0000 -0.353369 -9.6157 42 2.0000 -0.351479 -9.5642 43 2.0000 -0.349544 -9.5116 44 2.0000 -0.294351 -8.0097 45 2.0000 -0.271051 -7.3757 46 2.0000 -0.257899 -7.0178 47 2.0000 -0.251516 -6.8441 48 2.0000 -0.239852 -6.5267 49 2.0000 -0.226006 -6.1499 50 2.0000 -0.200184 -5.4473 51 0.0000 -0.068339 -1.8596 52 0.0000 -0.019742 -0.5372 53 0.0000 -0.014059 -0.3826 54 0.0000 -0.011979 -0.3260 55 0.0000 -0.001192 -0.0324 56 0.0000 0.011448 0.3115 57 0.0000 0.022454 0.6110 58 0.0000 0.028719 0.7815 59 0.0000 0.031118 0.8468 60 0.0000 0.035959 0.9785 61 0.0000 0.042055 1.1444 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.290589 1 C : 0.620944 2 N : -0.297773 3 C : 0.476670 4 C : -0.012496 5 C : 0.312882 6 N : -0.172928 7 C : 0.146326 8 N : -0.414845 9 C : -0.227202 10 O : -0.463268 11 O : -0.493975 12 C : -0.218320 13 C : -0.256196 14 H : 0.127605 15 H : 0.141408 16 H : 0.098363 17 H : 0.141978 18 H : 0.139257 19 H : 0.142500 20 H : 0.100224 21 H : 0.143200 22 H : 0.143300 23 H : 0.112935 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.568934 s : 3.568934 pz : 1.516014 p : 3.605565 px : 1.082110 py : 1.007441 dz2 : 0.008155 d : 0.107965 dxz : 0.022363 dyz : 0.015843 dx2y2 : 0.028091 dxy : 0.033514 f0 : 0.001267 f : 0.007540 f+1 : 0.000763 f-1 : 0.000799 f+2 : 0.000657 f-2 : 0.000713 f+3 : 0.001888 f-3 : 0.001452 g0 : 0.000025 g : 0.000585 g+1 : 0.000036 g-1 : 0.000036 g+2 : 0.000041 g-2 : 0.000036 g+3 : 0.000007 g-3 : 0.000086 g+4 : 0.000160 g-4 : 0.000158 1 C s : 3.064170 s : 3.064170 pz : 0.836936 p : 2.099443 px : 0.666965 py : 0.595542 dz2 : 0.011809 d : 0.198440 dxz : 0.057259 dyz : 0.036790 dx2y2 : 0.044609 dxy : 0.047973 f0 : 0.002179 f : 0.015515 f+1 : 0.000776 f-1 : 0.000576 f+2 : 0.002267 f-2 : 0.002411 f+3 : 0.005862 f-3 : 0.001444 g0 : 0.000049 g : 0.001488 g+1 : 0.000178 g-1 : 0.000112 g+2 : 0.000096 g-2 : 0.000095 g+3 : 0.000028 g-3 : 0.000199 g+4 : 0.000394 g-4 : 0.000337 2 N s : 3.565174 s : 3.565174 pz : 1.517672 p : 3.607096 px : 1.012149 py : 1.077274 dz2 : 0.007349 d : 0.116611 dxz : 0.020639 dyz : 0.021719 dx2y2 : 0.038525 dxy : 0.028378 f0 : 0.001325 f : 0.008247 f+1 : 0.000964 f-1 : 0.000839 f+2 : 0.000687 f-2 : 0.000728 f+3 : 0.002081 f-3 : 0.001623 g0 : 0.000029 g : 0.000645 g+1 : 0.000044 g-1 : 0.000041 g+2 : 0.000039 g-2 : 0.000051 g+3 : 0.000010 g-3 : 0.000092 g+4 : 0.000165 g-4 : 0.000175 3 C s : 3.130632 s : 3.130632 pz : 0.813368 p : 2.216997 px : 0.698295 py : 0.705334 dz2 : 0.011019 d : 0.160643 dxz : 0.026007 dyz : 0.050857 dx2y2 : 0.039920 dxy : 0.032841 f0 : 0.001933 f : 0.013713 f+1 : 0.000652 f-1 : 0.000827 f+2 : 0.002105 f-2 : 0.001593 f+3 : 0.004859 f-3 : 0.001743 g0 : 0.000039 g : 0.001345 g+1 : 0.000063 g-1 : 0.000183 g+2 : 0.000074 g-2 : 0.000088 g+3 : 0.000014 g-3 : 0.000193 g+4 : 0.000303 g-4 : 0.000389 4 C s : 3.339784 s : 3.339784 pz : 1.110873 p : 2.601151 px : 0.653413 py : 0.836865 dz2 : 0.005231 d : 0.057101 dxz : 0.039944 dyz : 0.021652 dx2y2 : -0.014062 dxy : 0.004336 f0 : 0.002305 f : 0.013637 f+1 : 0.001135 f-1 : 0.000984 f+2 : 0.002063 f-2 : 0.000775 f+3 : 0.003002 f-3 : 0.003373 g0 : 0.000033 g : 0.000823 g+1 : 0.000085 g-1 : 0.000051 g+2 : 0.000061 g-2 : 0.000040 g+3 : 0.000060 g-3 : 0.000091 g+4 : 0.000196 g-4 : 0.000206 5 C s : 3.168183 s : 3.168183 pz : 0.937379 p : 2.396624 px : 0.720620 py : 0.738626 dz2 : 0.004543 d : 0.106438 dxz : 0.044807 dyz : 0.029708 dx2y2 : -0.013102 dxy : 0.040482 f0 : 0.002405 f : 0.014845 f+1 : 0.000892 f-1 : 0.000836 f+2 : 0.002060 f-2 : 0.001535 f+3 : 0.005511 f-3 : 0.001607 g0 : 0.000037 g : 0.001027 g+1 : 0.000127 g-1 : 0.000075 g+2 : 0.000070 g-2 : 0.000051 g+3 : 0.000016 g-3 : 0.000153 g+4 : 0.000276 g-4 : 0.000221 6 N s : 3.494519 s : 3.494519 pz : 1.432414 p : 3.557656 px : 1.071451 py : 1.053791 dz2 : 0.006049 d : 0.110481 dxz : 0.028853 dyz : 0.022497 dx2y2 : 0.030293 dxy : 0.022789 f0 : 0.001334 f : 0.009578 f+1 : 0.000985 f-1 : 0.001065 f+2 : 0.001097 f-2 : 0.000710 f+3 : 0.001843 f-3 : 0.002545 g0 : 0.000033 g : 0.000693 g+1 : 0.000051 g-1 : 0.000055 g+2 : 0.000052 g-2 : 0.000044 g+3 : 0.000091 g-3 : 0.000014 g+4 : 0.000169 g-4 : 0.000185 7 C s : 3.120288 s : 3.120288 pz : 0.940648 p : 2.591526 px : 0.946108 py : 0.704770 dz2 : 0.004449 d : 0.129986 dxz : 0.013713 dyz : 0.040387 dx2y2 : 0.058379 dxy : 0.013057 f0 : 0.001853 f : 0.010993 f+1 : 0.001140 f-1 : 0.000246 f+2 : 0.000549 f-2 : 0.002350 f+3 : 0.001350 f-3 : 0.003504 g0 : 0.000027 g : 0.000881 g+1 : 0.000053 g-1 : 0.000113 g+2 : 0.000057 g-2 : 0.000063 g+3 : 0.000102 g-3 : 0.000028 g+4 : 0.000218 g-4 : 0.000221 8 N s : 3.637919 s : 3.637919 pz : 1.223057 p : 3.694551 px : 1.035505 py : 1.435989 dz2 : 0.008623 d : 0.073837 dxz : 0.015530 dyz : 0.013553 dx2y2 : 0.013303 dxy : 0.022829 f0 : 0.001021 f : 0.007968 f+1 : 0.000959 f-1 : 0.000682 f+2 : 0.000303 f-2 : 0.001233 f+3 : 0.001858 f-3 : 0.001913 g0 : 0.000038 g : 0.000570 g+1 : 0.000041 g-1 : 0.000055 g+2 : 0.000021 g-2 : 0.000065 g+3 : 0.000036 g-3 : 0.000052 g+4 : 0.000128 g-4 : 0.000134 9 C s : 3.242038 s : 3.242038 pz : 1.070885 p : 2.880705 px : 1.031397 py : 0.778423 dz2 : 0.015463 d : 0.097689 dxz : 0.019051 dyz : 0.027572 dx2y2 : 0.019832 dxy : 0.015770 f0 : 0.000834 f : 0.006287 f+1 : 0.000531 f-1 : 0.000764 f+2 : 0.001571 f-2 : 0.000573 f+3 : 0.001277 f-3 : 0.000737 g0 : 0.000043 g : 0.000484 g+1 : 0.000053 g-1 : 0.000065 g+2 : 0.000068 g-2 : 0.000043 g+3 : 0.000004 g-3 : 0.000051 g+4 : 0.000066 g-4 : 0.000091 10 O s : 3.776535 s : 3.776535 pz : 1.480735 p : 4.638340 px : 1.448261 py : 1.709343 dz2 : 0.005280 d : 0.043566 dxz : 0.012386 dyz : 0.003088 dx2y2 : 0.010786 dxy : 0.012026 f0 : 0.000420 f : 0.004451 f+1 : 0.000655 f-1 : 0.000181 f+2 : 0.000381 f-2 : 0.000489 f+3 : 0.000960 f-3 : 0.001365 g0 : 0.000027 g : 0.000376 g+1 : 0.000053 g-1 : 0.000012 g+2 : 0.000030 g-2 : 0.000037 g+3 : 0.000007 g-3 : 0.000047 g+4 : 0.000065 g-4 : 0.000099 11 O s : 3.782134 s : 3.782134 pz : 1.472500 p : 4.663313 px : 1.796678 py : 1.394135 dz2 : 0.005668 d : 0.043958 dxz : 0.000444 dyz : 0.014213 dx2y2 : 0.015321 dxy : 0.008314 f0 : 0.000414 f : 0.004213 f+1 : 0.000060 f-1 : 0.000762 f+2 : 0.000728 f-2 : 0.000030 f+3 : 0.000896 f-3 : 0.001322 g0 : 0.000025 g : 0.000356 g+1 : 0.000000 g-1 : 0.000061 g+2 : 0.000055 g-2 : 0.000009 g+3 : 0.000002 g-3 : 0.000046 g+4 : 0.000095 g-4 : 0.000062 12 C s : 3.240590 s : 3.240590 pz : 1.066521 p : 2.878964 px : 0.978230 py : 0.834212 dz2 : 0.017559 d : 0.092532 dxz : 0.008300 dyz : 0.029713 dx2y2 : 0.022103 dxy : 0.014857 f0 : 0.000815 f : 0.005767 f+1 : 0.000544 f-1 : 0.000622 f+2 : 0.000652 f-2 : 0.001226 f+3 : 0.000664 f-3 : 0.001244 g0 : 0.000052 g : 0.000467 g+1 : 0.000033 g-1 : 0.000083 g+2 : 0.000042 g-2 : 0.000046 g+3 : 0.000054 g-3 : 0.000007 g+4 : 0.000085 g-4 : 0.000066 13 C s : 3.236882 s : 3.236882 pz : 1.071728 p : 2.912123 px : 0.867237 py : 0.973158 dz2 : 0.015300 d : 0.100367 dxz : 0.036500 dyz : 0.010555 dx2y2 : 0.020210 dxy : 0.017802 f0 : 0.000788 f : 0.006332 f+1 : 0.000603 f-1 : 0.000695 f+2 : 0.000564 f-2 : 0.001529 f+3 : 0.001454 f-3 : 0.000699 g0 : 0.000043 g : 0.000491 g+1 : 0.000089 g-1 : 0.000029 g+2 : 0.000046 g-2 : 0.000066 g+3 : 0.000006 g-3 : 0.000050 g+4 : 0.000082 g-4 : 0.000082 14 H s : 0.826894 s : 0.826894 pz : 0.016470 p : 0.041077 px : 0.017728 py : 0.006880 dz2 : 0.000581 d : 0.004347 dxz : 0.001152 dyz : 0.000058 dx2y2 : 0.001324 dxy : 0.001232 f0 : 0.000000 f : 0.000078 f+1 : 0.000031 f-1 : 0.000001 f+2 : -0.000002 f-2 : 0.000000 f+3 : 0.000049 f-3 : -0.000001 15 H s : 0.816422 s : 0.816422 pz : 0.013026 p : 0.037152 px : 0.014737 py : 0.009388 dz2 : 0.001594 d : 0.004929 dxz : 0.001144 dyz : 0.001070 dx2y2 : 0.000628 dxy : 0.000494 f0 : 0.000007 f : 0.000089 f+1 : 0.000045 f-1 : 0.000016 f+2 : 0.000005 f-2 : 0.000014 f+3 : 0.000001 f-3 : 0.000001 16 H s : 0.852906 s : 0.852906 pz : 0.014777 p : 0.043120 px : 0.016272 py : 0.012070 dz2 : 0.000523 d : 0.005518 dxz : 0.001636 dyz : 0.000251 dx2y2 : 0.001382 dxy : 0.001726 f0 : 0.000000 f : 0.000094 f+1 : 0.000030 f-1 : 0.000005 f+2 : 0.000002 f-2 : -0.000000 f+3 : 0.000007 f-3 : 0.000049 17 H s : 0.815943 s : 0.815943 pz : 0.013380 p : 0.037073 px : 0.014016 py : 0.009677 dz2 : 0.001573 d : 0.004916 dxz : 0.000932 dyz : 0.000851 dx2y2 : 0.000867 dxy : 0.000693 f0 : 0.000002 f : 0.000089 f+1 : 0.000034 f-1 : 0.000013 f+2 : 0.000007 f-2 : 0.000027 f+3 : 0.000002 f-3 : 0.000004 18 H s : 0.816893 s : 0.816893 pz : 0.012560 p : 0.038721 px : 0.014891 py : 0.011270 dz2 : 0.001393 d : 0.005037 dxz : 0.000646 dyz : 0.000997 dx2y2 : 0.001201 dxy : 0.000800 f0 : 0.000010 f : 0.000092 f+1 : 0.000006 f-1 : 0.000017 f+2 : 0.000010 f-2 : 0.000036 f+3 : 0.000011 f-3 : 0.000002 19 H s : 0.816951 s : 0.816951 pz : 0.013085 p : 0.035692 px : 0.013708 py : 0.008900 dz2 : 0.001454 d : 0.004769 dxz : 0.001326 dyz : 0.001317 dx2y2 : 0.000372 dxy : 0.000300 f0 : 0.000026 f : 0.000089 f+1 : 0.000007 f-1 : 0.000046 f+2 : 0.000005 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000001 20 H s : 0.855699 s : 0.855699 pz : 0.015392 p : 0.038870 px : 0.013546 py : 0.009932 dz2 : 0.000610 d : 0.005116 dxz : 0.001632 dyz : 0.000158 dx2y2 : 0.001168 dxy : 0.001548 f0 : 0.000005 f : 0.000091 f+1 : 0.000025 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000001 f+3 : 0.000047 f-3 : 0.000005 21 H s : 0.814877 s : 0.814877 pz : 0.012771 p : 0.036873 px : 0.009737 py : 0.014365 dz2 : 0.001592 d : 0.004961 dxz : 0.001227 dyz : 0.001047 dx2y2 : 0.000577 dxy : 0.000518 f0 : 0.000009 f : 0.000089 f+1 : 0.000054 f-1 : 0.000006 f+2 : 0.000010 f-2 : 0.000008 f+3 : 0.000001 f-3 : 0.000001 22 H s : 0.814957 s : 0.814957 pz : 0.013024 p : 0.036700 px : 0.009630 py : 0.014046 dz2 : 0.001566 d : 0.004954 dxz : 0.001024 dyz : 0.000735 dx2y2 : 0.000863 dxy : 0.000766 f0 : 0.000003 f : 0.000089 f+1 : 0.000038 f-1 : 0.000005 f+2 : 0.000019 f-2 : 0.000017 f+3 : 0.000002 f-3 : 0.000005 23 H s : 0.833973 s : 0.833973 pz : 0.015204 p : 0.047292 px : 0.016241 py : 0.015848 dz2 : 0.000529 d : 0.005705 dxz : 0.000324 dyz : 0.001582 dx2y2 : 0.001842 dxy : 0.001427 f0 : 0.000001 f : 0.000094 f+1 : 0.000003 f-1 : 0.000031 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000027 f-3 : 0.000029 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.229399 1 C : -0.566946 2 N : 0.221554 3 C : -0.500483 4 C : -0.120479 5 C : -0.282863 6 N : 0.218695 7 C : -0.084886 8 N : 0.228751 9 C : 0.224554 10 O : 0.250949 11 O : 0.234290 12 C : 0.235789 13 C : 0.211988 14 H : -0.060778 15 H : -0.045159 16 H : -0.054227 17 H : -0.045026 18 H : -0.043305 19 H : -0.041410 20 H : -0.048024 21 H : -0.047450 22 H : -0.047823 23 H : -0.067107 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.721207 s : 2.721207 pz : 1.233863 p : 3.453856 px : 1.110008 py : 1.109985 dz2 : 0.050180 d : 0.546817 dxz : 0.083672 dyz : 0.072503 dx2y2 : 0.178440 dxy : 0.162021 f0 : 0.004173 f : 0.046011 f+1 : 0.003171 f-1 : 0.003503 f+2 : 0.005288 f-2 : 0.005650 f+3 : 0.017351 f-3 : 0.006876 g0 : 0.000111 g : 0.002711 g+1 : 0.000296 g-1 : 0.000300 g+2 : 0.000301 g-2 : 0.000307 g+3 : 0.000071 g-3 : 0.000266 g+4 : 0.000526 g-4 : 0.000533 1 C s : 2.525144 s : 2.525144 pz : 0.744623 p : 2.609712 px : 0.970628 py : 0.894461 dz2 : 0.101034 d : 1.222613 dxz : 0.217306 dyz : 0.155140 dx2y2 : 0.381401 dxy : 0.367734 f0 : 0.009609 f : 0.194851 f+1 : 0.014807 f-1 : 0.010651 f+2 : 0.024686 f-2 : 0.027288 f+3 : 0.068984 f-3 : 0.038827 g0 : 0.000704 g : 0.014625 g+1 : 0.002450 g-1 : 0.001332 g+2 : 0.001665 g-2 : 0.001673 g+3 : 0.000222 g-3 : 0.000977 g+4 : 0.003197 g-4 : 0.002405 2 N s : 2.697428 s : 2.697428 pz : 1.235663 p : 3.453473 px : 1.127042 py : 1.090767 dz2 : 0.047447 d : 0.574315 dxz : 0.086362 dyz : 0.087154 dx2y2 : 0.163457 dxy : 0.189896 f0 : 0.004756 f : 0.050244 f+1 : 0.003807 f-1 : 0.003204 f+2 : 0.005903 f-2 : 0.006738 f+3 : 0.018286 f-3 : 0.007550 g0 : 0.000118 g : 0.002986 g+1 : 0.000388 g-1 : 0.000321 g+2 : 0.000310 g-2 : 0.000346 g+3 : 0.000073 g-3 : 0.000320 g+4 : 0.000545 g-4 : 0.000565 3 C s : 2.542810 s : 2.542810 pz : 0.728618 p : 2.634321 px : 0.897591 py : 1.008113 dz2 : 0.089427 d : 1.145479 dxz : 0.116923 dyz : 0.229601 dx2y2 : 0.294813 dxy : 0.414716 f0 : 0.008858 f : 0.164844 f+1 : 0.007101 f-1 : 0.015188 f+2 : 0.025662 f-2 : 0.015551 f+3 : 0.059898 f-3 : 0.032587 g0 : 0.000545 g : 0.013029 g+1 : 0.000653 g-1 : 0.002566 g+2 : 0.001361 g-2 : 0.001475 g+3 : 0.000092 g-3 : 0.000974 g+4 : 0.002209 g-4 : 0.003153 4 C s : 2.519154 s : 2.519154 pz : 0.886204 p : 2.751963 px : 0.889978 py : 0.975781 dz2 : 0.073178 d : 0.739774 dxz : 0.129080 dyz : 0.089533 dx2y2 : 0.236644 dxy : 0.211339 f0 : 0.007106 f : 0.103577 f+1 : 0.009165 f-1 : 0.005874 f+2 : 0.020516 f-2 : 0.006326 f+3 : 0.030418 f-3 : 0.024171 g0 : 0.000280 g : 0.006011 g+1 : 0.000864 g-1 : 0.000443 g+2 : 0.000781 g-2 : 0.000489 g+3 : 0.000448 g-3 : 0.000258 g+4 : 0.001087 g-4 : 0.001362 5 C s : 2.512754 s : 2.512754 pz : 0.788409 p : 2.667315 px : 0.915975 py : 0.962931 dz2 : 0.084409 d : 0.958642 dxz : 0.177949 dyz : 0.131390 dx2y2 : 0.272896 dxy : 0.291998 f0 : 0.007719 f : 0.135945 f+1 : 0.011476 f-1 : 0.006889 f+2 : 0.019979 f-2 : 0.017475 f+3 : 0.047827 f-3 : 0.024579 g0 : 0.000377 g : 0.008207 g+1 : 0.001352 g-1 : 0.000753 g+2 : 0.000898 g-2 : 0.000901 g+3 : 0.000159 g-3 : 0.000542 g+4 : 0.001806 g-4 : 0.001418 6 N s : 2.693706 s : 2.693706 pz : 1.170058 p : 3.400025 px : 1.112578 py : 1.117389 dz2 : 0.049137 d : 0.626970 dxz : 0.109403 dyz : 0.098506 dx2y2 : 0.185609 dxy : 0.184314 f0 : 0.003780 f : 0.057296 f+1 : 0.003295 f-1 : 0.004023 f+2 : 0.009876 f-2 : 0.006671 f+3 : 0.008182 f-3 : 0.021469 g0 : 0.000124 g : 0.003308 g+1 : 0.000459 g-1 : 0.000400 g+2 : 0.000372 g-2 : 0.000328 g+3 : 0.000195 g-3 : 0.000148 g+4 : 0.000808 g-4 : 0.000473 7 C s : 2.541830 s : 2.541830 pz : 0.778576 p : 2.648294 px : 0.967046 py : 0.902672 dz2 : 0.067313 d : 0.770239 dxz : 0.046604 dyz : 0.159960 dx2y2 : 0.299300 dxy : 0.197063 f0 : 0.006029 f : 0.117199 f+1 : 0.007653 f-1 : 0.008992 f+2 : 0.005477 f-2 : 0.024292 f+3 : 0.029939 f-3 : 0.034817 g0 : 0.000336 g : 0.007324 g+1 : 0.000417 g-1 : 0.001370 g+2 : 0.000857 g-2 : 0.000999 g+3 : 0.000379 g-3 : 0.000148 g+4 : 0.001312 g-4 : 0.001508 8 N s : 2.871345 s : 2.871345 pz : 1.049675 p : 3.484212 px : 1.098601 py : 1.335936 dz2 : 0.035526 d : 0.366204 dxz : 0.080769 dyz : 0.026649 dx2y2 : 0.102350 dxy : 0.120911 f0 : 0.002754 f : 0.046838 f+1 : 0.003309 f-1 : 0.002592 f+2 : 0.002090 f-2 : 0.009802 f+3 : 0.014118 f-3 : 0.012173 g0 : 0.000124 g : 0.002650 g+1 : 0.000410 g-1 : 0.000143 g+2 : 0.000171 g-2 : 0.000299 g+3 : 0.000191 g-3 : 0.000154 g+4 : 0.000592 g-4 : 0.000565 9 C s : 2.487543 s : 2.487543 pz : 0.967660 p : 2.724783 px : 0.976973 py : 0.780149 dz2 : 0.080974 d : 0.491601 dxz : 0.068457 dyz : 0.120523 dx2y2 : 0.117463 dxy : 0.104184 f0 : 0.006534 f : 0.068983 f+1 : 0.008347 f-1 : 0.010089 f+2 : 0.012009 f-2 : 0.005865 f+3 : 0.011127 f-3 : 0.015013 g0 : 0.000131 g : 0.002535 g+1 : 0.000047 g-1 : 0.000469 g+2 : 0.000268 g-2 : 0.000283 g+3 : 0.000033 g-3 : 0.000360 g+4 : 0.000389 g-4 : 0.000555 10 O s : 3.227638 s : 3.227638 pz : 1.339757 p : 4.348638 px : 1.478315 py : 1.530565 dz2 : 0.016918 d : 0.151710 dxz : 0.032680 dyz : 0.007697 dx2y2 : 0.047458 dxy : 0.046957 f0 : 0.001724 f : 0.019196 f+1 : 0.002365 f-1 : 0.000774 f+2 : 0.001584 f-2 : 0.002014 f+3 : 0.005869 f-3 : 0.004865 g0 : 0.000104 g : 0.001869 g+1 : 0.000224 g-1 : 0.000051 g+2 : 0.000130 g-2 : 0.000153 g+3 : 0.000053 g-3 : 0.000219 g+4 : 0.000521 g-4 : 0.000415 11 O s : 3.237016 s : 3.237016 pz : 1.333270 p : 4.355099 px : 1.553365 py : 1.468464 dz2 : 0.016973 d : 0.153324 dxz : 0.000738 dyz : 0.035790 dx2y2 : 0.050172 dxy : 0.049652 f0 : 0.001652 f : 0.018498 f+1 : 0.000442 f-1 : 0.002610 f+2 : 0.002828 f-2 : 0.000124 f+3 : 0.006265 f-3 : 0.004576 g0 : 0.000089 g : 0.001773 g+1 : 0.000003 g-1 : 0.000249 g+2 : 0.000196 g-2 : 0.000078 g+3 : 0.000019 g-3 : 0.000198 g+4 : 0.000388 g-4 : 0.000553 12 C s : 2.489782 s : 2.489782 pz : 0.968327 p : 2.724188 px : 0.931828 py : 0.824032 dz2 : 0.088596 d : 0.479824 dxz : 0.030718 dyz : 0.142377 dx2y2 : 0.128147 dxy : 0.089986 f0 : 0.008247 f : 0.067912 f+1 : 0.006304 f-1 : 0.009381 f+2 : 0.006611 f-2 : 0.011952 f+3 : 0.014681 f-3 : 0.010735 g0 : 0.000141 g : 0.002505 g+1 : 0.000139 g-1 : 0.000385 g+2 : 0.000213 g-2 : 0.000266 g+3 : 0.000402 g-3 : 0.000051 g+4 : 0.000525 g-4 : 0.000383 13 C s : 2.487435 s : 2.487435 pz : 0.965339 p : 2.728247 px : 0.837855 py : 0.925053 dz2 : 0.083023 d : 0.500458 dxz : 0.156688 dyz : 0.030816 dx2y2 : 0.123856 dxy : 0.106074 f0 : 0.006488 f : 0.069336 f+1 : 0.010487 f-1 : 0.007712 f+2 : 0.005410 f-2 : 0.012299 f+3 : 0.012893 f-3 : 0.014048 g0 : 0.000131 g : 0.002536 g+1 : 0.000316 g-1 : 0.000190 g+2 : 0.000262 g-2 : 0.000287 g+3 : 0.000024 g-3 : 0.000365 g+4 : 0.000461 g-4 : 0.000501 14 H s : 0.782090 s : 0.782090 pz : 0.065517 p : 0.216856 px : 0.113169 py : 0.038170 dz2 : 0.005591 d : 0.060160 dxz : 0.019745 dyz : 0.000486 dx2y2 : 0.017056 dxy : 0.017282 f0 : 0.000207 f : 0.001673 f+1 : 0.000214 f-1 : 0.000029 f+2 : 0.000354 f-2 : 0.000036 f+3 : 0.000398 f-3 : 0.000436 15 H s : 0.753682 s : 0.753682 pz : 0.102908 p : 0.227505 px : 0.075805 py : 0.048792 dz2 : 0.021097 d : 0.062351 dxz : 0.016613 dyz : 0.013045 dx2y2 : 0.006705 dxy : 0.004891 f0 : 0.000486 f : 0.001622 f+1 : 0.000315 f-1 : 0.000230 f+2 : 0.000282 f-2 : 0.000224 f+3 : 0.000060 f-3 : 0.000025 16 H s : 0.746191 s : 0.746191 pz : 0.065930 p : 0.242925 px : 0.118905 py : 0.058090 dz2 : 0.005450 d : 0.063463 dxz : 0.020361 dyz : 0.002764 dx2y2 : 0.017776 dxy : 0.017112 f0 : 0.000213 f : 0.001649 f+1 : 0.000189 f-1 : 0.000071 f+2 : 0.000233 f-2 : 0.000152 f+3 : 0.000455 f-3 : 0.000337 17 H s : 0.754007 s : 0.754007 pz : 0.094529 p : 0.227118 px : 0.081549 py : 0.051040 dz2 : 0.019969 d : 0.062281 dxz : 0.014213 dyz : 0.010815 dx2y2 : 0.009852 dxy : 0.007433 f0 : 0.000383 f : 0.001620 f+1 : 0.000283 f-1 : 0.000170 f+2 : 0.000308 f-2 : 0.000283 f+3 : 0.000127 f-3 : 0.000064 18 H s : 0.745987 s : 0.745987 pz : 0.087761 p : 0.232719 px : 0.073454 py : 0.071504 dz2 : 0.018321 d : 0.062962 dxz : 0.009024 dyz : 0.013212 dx2y2 : 0.011781 dxy : 0.010624 f0 : 0.000269 f : 0.001637 f+1 : 0.000125 f-1 : 0.000342 f+2 : 0.000293 f-2 : 0.000285 f+3 : 0.000117 f-3 : 0.000206 19 H s : 0.752735 s : 0.752735 pz : 0.108967 p : 0.225030 px : 0.059455 py : 0.056607 dz2 : 0.020975 d : 0.062035 dxz : 0.017250 dyz : 0.016908 dx2y2 : 0.003546 dxy : 0.003356 f0 : 0.000513 f : 0.001611 f+1 : 0.000303 f-1 : 0.000407 f+2 : 0.000185 f-2 : 0.000171 f+3 : 0.000009 f-3 : 0.000022 20 H s : 0.756697 s : 0.756697 pz : 0.067212 p : 0.227082 px : 0.110434 py : 0.049437 dz2 : 0.006546 d : 0.062611 dxz : 0.021638 dyz : 0.000951 dx2y2 : 0.014518 dxy : 0.018958 f0 : 0.000181 f : 0.001634 f+1 : 0.000285 f-1 : 0.000030 f+2 : 0.000326 f-2 : 0.000052 f+3 : 0.000317 f-3 : 0.000443 21 H s : 0.754593 s : 0.754593 pz : 0.103420 p : 0.228600 px : 0.062669 py : 0.062510 dz2 : 0.021108 d : 0.062630 dxz : 0.015917 dyz : 0.014385 dx2y2 : 0.005272 dxy : 0.005949 f0 : 0.000490 f : 0.001628 f+1 : 0.000373 f-1 : 0.000189 f+2 : 0.000235 f-2 : 0.000262 f+3 : 0.000047 f-3 : 0.000032 22 H s : 0.754468 s : 0.754468 pz : 0.093687 p : 0.229021 px : 0.070821 py : 0.064512 dz2 : 0.019910 d : 0.062704 dxz : 0.014248 dyz : 0.010457 dx2y2 : 0.008559 dxy : 0.009530 f0 : 0.000372 f : 0.001630 f+1 : 0.000361 f-1 : 0.000091 f+2 : 0.000299 f-2 : 0.000299 f+3 : 0.000122 f-3 : 0.000085 23 H s : 0.741569 s : 0.741569 pz : 0.066592 p : 0.258997 px : 0.081813 py : 0.110592 dz2 : 0.005716 d : 0.064884 dxz : 0.002456 dyz : 0.020444 dx2y2 : 0.017667 dxy : 0.018601 f0 : 0.000210 f : 0.001657 f+1 : 0.000042 f-1 : 0.000230 f+2 : 0.000239 f-2 : 0.000142 f+3 : 0.000422 f-3 : 0.000373 ***************************** * 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 7.2906 7.0000 -0.2906 3.2305 3.2305 0.0000 1 C 5.3791 6.0000 0.6209 3.8444 3.8444 -0.0000 2 N 7.2978 7.0000 -0.2978 3.2619 3.2619 -0.0000 3 C 5.5233 6.0000 0.4767 3.9283 3.9283 0.0000 4 C 6.0125 6.0000 -0.0125 3.3707 3.3707 0.0000 5 C 5.6871 6.0000 0.3129 3.7539 3.7539 0.0000 6 N 7.1729 7.0000 -0.1729 3.3575 3.3575 -0.0000 7 C 5.8537 6.0000 0.1463 3.9850 3.9850 -0.0000 8 N 7.4148 7.0000 -0.4148 2.9290 2.9290 -0.0000 9 C 6.2272 6.0000 -0.2272 3.9464 3.9464 -0.0000 10 O 8.4633 8.0000 -0.4633 2.0829 2.0829 0.0000 11 O 8.4940 8.0000 -0.4940 2.0809 2.0809 -0.0000 12 C 6.2183 6.0000 -0.2183 3.9307 3.9307 0.0000 13 C 6.2562 6.0000 -0.2562 3.9493 3.9493 0.0000 14 H 0.8724 1.0000 0.1276 1.0252 1.0252 -0.0000 15 H 0.8586 1.0000 0.1414 0.9917 0.9917 -0.0000 16 H 0.9016 1.0000 0.0984 1.0238 1.0238 -0.0000 17 H 0.8580 1.0000 0.1420 0.9910 0.9910 0.0000 18 H 0.8607 1.0000 0.1393 0.9934 0.9934 -0.0000 19 H 0.8575 1.0000 0.1425 0.9825 0.9825 0.0000 20 H 0.8998 1.0000 0.1002 1.0061 1.0061 -0.0000 21 H 0.8568 1.0000 0.1432 0.9882 0.9882 0.0000 22 H 0.8567 1.0000 0.1433 0.9876 0.9876 -0.0000 23 H 0.8871 1.0000 0.1129 1.0281 1.0281 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0049 B( 0-N , 3-C ) : 1.0278 B( 0-N , 13-C ) : 1.0490 B( 1-C , 2-N ) : 1.0461 B( 1-C , 10-O ) : 1.8572 B( 2-N , 5-C ) : 1.0473 B( 2-N , 9-C ) : 1.0484 B( 3-C , 4-C ) : 1.0866 B( 3-C , 11-O ) : 1.8523 B( 4-C , 5-C ) : 1.2977 B( 4-C , 6-N ) : 0.9857 B( 5-C , 8-N ) : 1.3513 B( 6-N , 7-C ) : 1.3034 B( 6-N , 12-C ) : 1.0117 B( 7-C , 8-N ) : 1.4690 B( 7-C , 14-H ) : 0.9963 B( 9-C , 15-H ) : 0.9524 B( 9-C , 16-H ) : 0.9780 B( 9-C , 17-H ) : 0.9517 B( 12-C , 18-H ) : 0.9514 B( 12-C , 19-H ) : 0.9535 B( 12-C , 20-H ) : 0.9772 B( 13-C , 21-H ) : 0.9494 B( 13-C , 22-H ) : 0.9490 B( 13-C , 23-H ) : 0.9769 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 20 min 42 sec Total time .... 1242.450 sec Sum of individual times .... 1187.321 sec ( 95.6%) SCF preparation .... 0.491 sec ( 0.0%) Fock matrix formation .... 1163.020 sec ( 93.6%) Startup .... 0.162 sec ( 0.0% of F) Split-RI-J .... 827.674 sec ( 71.2% of F) XC integration .... 386.669 sec ( 33.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 27.728 sec ( 7.2% of XC) Density eval. .... 159.580 sec ( 41.3% of XC) XC-Functional eval. .... 2.702 sec ( 0.7% of XC) XC-Potential eval. .... 195.291 sec ( 50.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.112 sec ( 0.1%) Total Energy calculation .... 0.249 sec ( 0.0%) Population analysis .... 0.640 sec ( 0.1%) Orbital Transformation .... 2.387 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 10.942 sec ( 0.9%) SOSCF solution .... 8.481 sec ( 0.7%) Finished LeanSCF after 1242.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 596.3 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1338 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 ... YES 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 24 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson 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 ( 0.2 sec) Calculating integrals ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 1.0 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (523.3 sec) DFT XC-terms ... done (505.1 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 51 NV=1287 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.8 sec) Recalculating density on grid ... done ( 12.0 sec) Calculating the xc-kernel ... done ( 0.3 sec) Building VXC[dS/dB_ij] ... done (119.1 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (1162.8 sec) Property integrals calculated in 1163.1 sec Maximum memory used throughout the entire PROPINT-calculation: 774.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -680.790697696661 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1338 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... YES 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 ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 3 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1338 Dimension of the CPSCF-problem ... 65637 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 3 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.9516e-01 ( 26.0 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.6087e-03 ( 23.9 sec 0/ 3 done) ITERATION 2: ||err||_max = 3.2828e-05 ( 25.0 sec 3/ 3 done) CP-SCF equations solved in 74.8 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 398.0 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1338 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 ... YES ( 24 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 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 : -680.7906976966605725 Eh Basis : AO X Y Z Electronic contribution: -0.195045555 -1.007397053 -0.110703374 Nuclear contribution : -1.282210713 1.157277403 0.261775123 ----------------------------------------- Total Dipole Moment : -1.477256268 0.149880350 0.151071749 ----------------------------------------- Magnitude (a.u.) : 1.492505569 Magnitude (Debye) : 3.793647671 -------------------- 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.] : 1.459839 -0.309970 0.019004 x,y,z [Debye]: 3.710616 -0.787880 0.048303 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 53.8 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 329.834 0.452 -3.287 0.500 337.900 2.181 -4.288 2.128 284.341 Paramagnetic contribution to the shielding tensor (ppm): -293.906 -38.674 9.953 -49.001 -293.794 -1.443 8.589 -3.632 -152.673 Total shielding tensor (ppm): 35.928 -38.222 6.666 -48.501 44.106 0.738 4.301 -1.504 131.668 Diagonalized sT*s matrix: sDSO 334.495 333.629 283.952 iso= 317.358 sPSO -337.753 -250.756 -151.864 iso= -246.791 --------------- --------------- --------------- Total -3.258 82.873 132.088 iso= 70.567 Orientation: X 0.6953792 -0.7154590 0.0675731 Y 0.7185173 0.6939356 -0.0467571 Z -0.0134386 0.0810664 0.9966181 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.460 0.410 -3.233 -2.455 260.590 1.688 -3.755 1.574 226.839 Paramagnetic contribution to the shielding tensor (ppm): -223.762 -43.761 3.163 -35.079 -295.286 -2.540 3.612 -2.157 -162.511 Total shielding tensor (ppm): 43.698 -43.351 -0.069 -37.534 -34.696 -0.852 -0.143 -0.583 64.328 Diagonalized sT*s matrix: sDSO 262.364 265.986 226.539 iso= 251.630 sPSO -305.145 -214.214 -162.199 iso= -227.186 --------------- --------------- --------------- Total -42.781 51.772 64.340 iso= 24.444 Orientation: X 0.6346349 -0.7714472 0.0459101 Y 0.7727916 0.6339303 -0.0304226 Z -0.0056344 0.0547862 0.9984822 -------------- Nucleus 2N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 337.584 1.171 -3.590 -2.561 332.464 1.977 -3.955 2.216 292.922 Paramagnetic contribution to the shielding tensor (ppm): -221.048 37.332 8.462 32.690 -279.090 -9.052 7.770 -10.301 -136.797 Total shielding tensor (ppm): 116.536 38.503 4.872 30.129 53.374 -7.075 3.815 -8.085 156.124 Diagonalized sT*s matrix: sDSO 334.217 336.231 292.521 iso= 320.990 sPSO -296.477 -204.732 -135.726 iso= -212.312 --------------- --------------- --------------- Total 37.740 131.499 156.795 iso= 108.678 Orientation: X -0.4240327 0.9035206 0.0620221 Y 0.9025823 0.4272348 -0.0530622 Z 0.0744409 -0.0334800 0.9966633 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 257.405 2.660 -2.583 0.775 267.077 1.508 -3.225 0.394 224.130 Paramagnetic contribution to the shielding tensor (ppm): -319.136 2.641 14.885 10.896 -219.306 -3.239 15.804 -1.624 -145.842 Total shielding tensor (ppm): -61.732 5.301 12.302 11.671 47.771 -1.731 12.580 -1.230 78.288 Diagonalized sT*s matrix: sDSO 266.563 258.198 223.851 iso= 249.537 sPSO -222.588 -317.244 -144.452 iso= -228.095 --------------- --------------- --------------- Total 43.974 -59.047 79.399 iso= 21.442 Orientation: X -0.1207101 -0.9885449 0.0905981 Y 0.9920915 -0.1232969 -0.0235008 Z 0.0344020 0.0870448 0.9956102 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.335 2.132 -1.824 4.199 264.821 0.671 -3.428 0.168 242.734 Paramagnetic contribution to the shielding tensor (ppm): -240.764 -4.352 10.113 -4.348 -223.338 -4.148 9.516 -2.391 -114.563 Total shielding tensor (ppm): 28.572 -2.220 8.289 -0.149 41.482 -3.477 6.088 -2.222 128.171 Diagonalized sT*s matrix: sDSO 269.906 264.495 242.489 iso= 258.963 sPSO -241.914 -223.042 -113.710 iso= -192.888 --------------- --------------- --------------- Total 27.992 41.453 128.779 iso= 66.075 Orientation: X -0.9963465 -0.0557766 0.0646726 Y -0.0578348 0.9978632 -0.0304017 Z 0.0628387 0.0340310 0.9974433 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.407 -1.009 -2.542 -3.447 258.599 1.781 -2.883 0.282 237.222 Paramagnetic contribution to the shielding tensor (ppm): -294.282 24.675 13.908 0.137 -252.467 -5.690 11.810 -5.227 -138.863 Total shielding tensor (ppm): -26.875 23.665 11.367 -3.309 6.132 -3.909 8.927 -4.944 98.359 Diagonalized sT*s matrix: sDSO 260.308 265.959 236.961 iso= 254.410 sPSO -258.741 -289.205 -137.666 iso= -228.537 --------------- --------------- --------------- Total 1.567 -23.246 99.296 iso= 25.872 Orientation: X 0.6642617 -0.7444998 0.0669060 Y 0.7471976 0.6638738 -0.0311018 Z -0.0212618 0.0706518 0.9972744 -------------- Nucleus 6N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 329.890 -2.711 -1.929 3.869 336.599 1.512 -4.372 5.109 309.135 Paramagnetic contribution to the shielding tensor (ppm): -295.052 58.578 16.202 62.871 -309.618 -14.858 15.463 -14.038 -153.961 Total shielding tensor (ppm): 34.838 55.867 14.272 66.740 26.980 -13.346 11.091 -8.928 155.173 Diagonalized sT*s matrix: sDSO 333.982 333.021 308.620 iso= 325.208 sPSO -364.918 -241.734 -151.979 iso= -252.877 --------------- --------------- --------------- Total -30.937 91.287 156.641 iso= 72.331 Orientation: X -0.6153165 0.7856965 0.0637698 Y 0.7854670 0.6179394 -0.0345313 Z 0.0665370 -0.0288414 0.9973670 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 261.580 -1.641 -1.252 1.999 271.494 0.439 -1.126 0.189 250.148 Paramagnetic contribution to the shielding tensor (ppm): -278.562 -28.692 8.622 -17.542 -232.306 -2.562 10.952 -3.371 -159.553 Total shielding tensor (ppm): -16.982 -30.333 7.370 -15.543 39.187 -2.123 9.826 -3.182 90.596 Diagonalized sT*s matrix: sDSO 261.723 271.319 250.179 iso= 261.074 sPSO -280.797 -231.134 -158.489 iso= -223.474 --------------- --------------- --------------- Total -19.074 40.185 91.690 iso= 37.600 Orientation: X -0.9944013 -0.0232690 0.1030757 Y -0.0337587 0.9942910 -0.1012216 Z 0.1001320 0.1041346 0.9895098 -------------- Nucleus 8N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 349.882 -4.006 -1.012 -14.137 326.037 0.942 -1.412 -0.406 340.354 Paramagnetic contribution to the shielding tensor (ppm): -530.072 12.419 32.668 35.316 -374.730 -15.460 34.603 -14.691 -124.833 Total shielding tensor (ppm): -180.190 8.413 31.656 21.179 -48.693 -14.518 33.191 -15.097 215.521 Diagonalized sT*s matrix: sDSO 324.602 351.439 340.233 iso= 338.758 sPSO -372.205 -535.942 -121.488 iso= -343.212 --------------- --------------- --------------- Total -47.603 -184.503 218.744 iso= -4.454 Orientation: X 0.0937756 0.9911314 0.0941520 Y 0.9944545 -0.0887266 -0.0564602 Z 0.0476056 -0.0989245 0.9939556 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 243.679 6.175 -0.895 -4.121 263.764 1.496 -1.252 1.058 228.914 Paramagnetic contribution to the shielding tensor (ppm): -118.135 -9.331 2.329 0.866 -89.568 0.143 2.559 0.597 -84.614 Total shielding tensor (ppm): 125.544 -3.156 1.435 -3.256 174.196 1.639 1.307 1.655 144.300 Diagonalized sT*s matrix: sDSO 243.973 228.787 263.597 iso= 245.452 sPSO -118.754 -84.453 -89.110 iso= -97.439 --------------- --------------- --------------- Total 125.219 144.334 174.487 iso= 148.013 Orientation: X 0.9947127 0.0803068 -0.0640118 Y 0.0678681 -0.0462446 0.9966220 Z -0.0770753 0.9956969 0.0514503 -------------- Nucleus 10O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 420.430 -12.186 -3.390 -12.034 400.493 1.781 -3.725 2.258 380.451 Paramagnetic contribution to the shielding tensor (ppm): -638.260 65.477 48.139 80.409 -523.653 -24.254 46.040 -23.632 -82.853 Total shielding tensor (ppm): -217.830 53.291 44.749 68.375 -123.161 -22.472 42.315 -21.374 297.597 Diagonalized sT*s matrix: sDSO 394.782 426.472 380.120 iso= 400.458 sPSO -488.269 -677.893 -78.605 iso= -414.922 --------------- --------------- --------------- Total -93.487 -251.421 301.514 iso= -14.464 Orientation: X 0.4204044 -0.9057919 0.0529252 Y 0.9073126 0.4192507 -0.0318241 Z 0.0066371 0.0613987 0.9980913 -------------- Nucleus 11O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 401.126 -0.660 -0.367 1.745 426.614 1.749 -1.099 0.307 391.457 Paramagnetic contribution to the shielding tensor (ppm): -530.803 63.981 43.690 31.718 -755.071 -22.941 41.002 -28.510 -58.626 Total shielding tensor (ppm): -129.677 63.321 43.322 33.463 -328.457 -21.192 39.904 -28.202 332.830 Diagonalized sT*s matrix: sDSO 402.416 395.103 421.678 iso= 406.399 sPSO -523.814 -133.303 -687.383 iso= -448.167 --------------- --------------- --------------- Total -121.399 261.800 -265.705 iso= -41.768 Orientation: X -0.9766793 0.0067616 0.2145970 Y -0.2030575 0.2956213 -0.9334751 Z 0.0697513 0.9552813 0.2873542 -------------- Nucleus 12C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 249.648 -9.352 -2.029 -7.086 252.436 2.662 -2.720 3.391 232.767 Paramagnetic contribution to the shielding tensor (ppm): -115.094 -13.389 -0.082 -13.612 -87.784 0.412 1.602 3.314 -103.364 Total shielding tensor (ppm): 134.554 -22.742 -2.110 -20.698 164.652 3.073 -1.118 6.705 129.403 Diagonalized sT*s matrix: sDSO 243.391 232.409 259.051 iso= 244.950 sPSO -120.331 -103.432 -82.479 iso= -102.081 --------------- --------------- --------------- Total 123.060 128.977 176.572 iso= 142.870 Orientation: X 0.8719867 -0.1768290 -0.4564763 Y 0.4673195 0.0230028 0.8837892 Z -0.1457794 -0.9839727 0.1026938 -------------- Nucleus 13C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.145 3.946 -1.618 15.293 252.589 0.039 -1.381 0.423 231.610 Paramagnetic contribution to the shielding tensor (ppm): -97.960 17.377 2.266 6.488 -113.962 -2.321 2.436 -2.675 -75.634 Total shielding tensor (ppm): 158.185 21.322 0.648 21.781 138.627 -2.282 1.055 -2.252 155.976 Diagonalized sT*s matrix: sDSO 244.956 231.483 263.905 iso= 246.781 sPSO -120.395 -75.345 -91.816 iso= -95.852 --------------- --------------- --------------- Total 124.561 156.138 172.089 iso= 150.930 Orientation: X 0.5387503 0.0682387 0.8396973 Y -0.8390762 -0.0458527 0.5420781 Z -0.0754931 0.9966148 -0.0325543 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.940 2.030 -2.399 4.351 26.821 -0.895 -1.973 -0.320 20.457 Paramagnetic contribution to the shielding tensor (ppm): -18.393 -0.706 2.043 -3.984 -0.457 1.178 1.751 0.632 -0.261 Total shielding tensor (ppm): 25.547 1.324 -0.356 0.368 26.364 0.282 -0.222 0.312 20.195 Diagonalized sT*s matrix: sDSO 20.337 36.620 34.260 iso= 30.406 sPSO -0.177 -11.571 -7.364 iso= -6.371 --------------- --------------- --------------- Total 20.161 25.050 26.896 iso= 24.035 Orientation: X 0.0641959 -0.8511035 -0.5210582 Y -0.0551493 0.5183116 -0.8534118 Z 0.9964123 0.0835215 -0.0136643 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 24.057 -4.732 -5.304 -4.240 29.833 6.848 -6.528 8.323 29.395 Paramagnetic contribution to the shielding tensor (ppm): 1.508 4.098 3.292 2.469 -0.327 -3.084 3.300 -3.928 -0.382 Total shielding tensor (ppm): 25.565 -0.633 -2.012 -1.771 29.506 3.765 -3.229 4.395 29.013 Diagonalized sT*s matrix: sDSO 20.383 22.615 40.287 iso= 27.762 sPSO 3.512 3.389 -6.102 iso= 0.266 --------------- --------------- --------------- Total 23.895 26.005 34.185 iso= 28.028 Orientation: X -0.7412968 0.5935262 -0.3133779 Y 0.2700489 0.6912017 0.6703087 Z -0.6144532 -0.4122703 0.6726667 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.731 7.849 -0.509 3.159 35.338 0.229 -0.672 0.074 22.294 Paramagnetic contribution to the shielding tensor (ppm): -4.043 -6.729 -0.098 -0.742 -5.390 0.023 0.141 0.319 -1.555 Total shielding tensor (ppm): 29.688 1.120 -0.608 2.416 29.949 0.252 -0.532 0.393 20.739 Diagonalized sT*s matrix: sDSO 22.246 29.042 40.075 iso= 30.454 sPSO -1.564 -0.942 -8.482 iso= -3.662 --------------- --------------- --------------- Total 20.682 28.100 31.593 iso= 26.792 Orientation: X 0.0726730 -0.7198963 -0.6902666 Y -0.0480648 0.6887645 -0.7233901 Z 0.9961970 0.0857485 0.0154530 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.496 -6.457 5.272 -5.827 30.941 -6.234 6.587 -7.357 26.366 Paramagnetic contribution to the shielding tensor (ppm): 0.837 4.948 -3.016 3.232 -0.738 2.867 -3.251 3.222 1.233 Total shielding tensor (ppm): 26.333 -1.510 2.255 -2.595 30.203 -3.367 3.336 -4.135 27.599 Diagonalized sT*s matrix: sDSO 20.156 22.267 40.379 iso= 27.601 sPSO 3.779 3.674 -6.120 iso= 0.444 --------------- --------------- --------------- Total 23.935 25.941 34.259 iso= 28.045 Orientation: X -0.6499390 0.6460097 0.4003134 Y 0.2079349 0.6577953 -0.7239257 Z 0.7309873 0.3872684 0.5618548 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.976 1.753 -1.843 -2.150 35.738 -6.334 0.550 -6.730 29.128 Paramagnetic contribution to the shielding tensor (ppm): 0.813 -2.862 1.033 2.734 -5.598 2.907 -1.710 2.768 -6.174 Total shielding tensor (ppm): 26.789 -1.109 -0.810 0.584 30.140 -3.428 -1.161 -3.962 22.954 Diagonalized sT*s matrix: sDSO 25.271 26.183 39.389 iso= 30.281 sPSO -4.059 0.786 -7.686 iso= -3.653 --------------- --------------- --------------- Total 21.211 26.969 31.703 iso= 26.628 Orientation: X 0.1805943 0.9825869 0.0436890 Y 0.3730873 -0.1095358 0.9213077 Z 0.9100503 -0.1500831 -0.3863722 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 22.502 -1.496 -0.692 -3.573 29.132 7.953 -5.569 9.302 34.485 Paramagnetic contribution to the shielding tensor (ppm): 3.158 -0.010 -0.346 2.692 -0.561 -3.693 4.622 -4.042 -6.311 Total shielding tensor (ppm): 25.660 -1.506 -1.038 -0.881 28.570 4.260 -0.947 5.259 28.174 Diagonalized sT*s matrix: sDSO 23.356 21.670 41.093 iso= 28.706 sPSO 0.246 3.688 -7.650 iso= -1.238 --------------- --------------- --------------- Total 23.602 25.359 33.443 iso= 27.468 Orientation: X 0.0630323 0.9795869 -0.1908835 Y 0.6912988 0.0950938 0.7162843 Z -0.7198145 0.1771066 0.6711932 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 40.286 -5.344 1.132 -2.119 23.627 0.335 2.328 -0.360 17.102 Paramagnetic contribution to the shielding tensor (ppm): -8.274 4.207 -0.466 -0.874 4.347 -0.063 -1.294 0.638 5.906 Total shielding tensor (ppm): 32.011 -1.137 0.666 -2.993 27.975 0.273 1.034 0.278 23.008 Diagonalized sT*s matrix: sDSO 16.991 23.325 40.699 iso= 27.005 sPSO 5.891 3.862 -7.773 iso= 0.660 --------------- --------------- --------------- Total 22.882 27.187 32.925 iso= 27.665 Orientation: X -0.1092692 0.3557731 -0.9281626 Y -0.1006546 0.9249939 0.3664082 Z 0.9889029 0.1334610 -0.0652631 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.998 2.602 -8.482 1.850 21.891 -0.141 -10.469 0.144 29.657 Paramagnetic contribution to the shielding tensor (ppm): -2.850 -1.522 4.408 0.170 4.295 -0.513 4.835 -0.400 0.455 Total shielding tensor (ppm): 29.148 1.080 -4.074 2.020 26.186 -0.654 -5.633 -0.257 30.112 Diagonalized sT*s matrix: sDSO 20.408 22.860 40.278 iso= 27.849 sPSO 3.923 3.527 -5.549 iso= 0.634 --------------- --------------- --------------- Total 24.330 26.387 34.729 iso= 28.482 Orientation: X 0.6904825 -0.2372997 -0.6833175 Y -0.4530997 -0.8782578 -0.1528530 Z 0.5638569 -0.4151532 0.7139420 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 35.040 1.790 8.202 0.954 21.839 -0.354 9.550 -0.915 26.397 Paramagnetic contribution to the shielding tensor (ppm): -4.260 -1.082 -4.183 0.688 4.338 0.422 -3.899 0.688 1.984 Total shielding tensor (ppm): 30.780 0.708 4.019 1.642 26.177 0.068 5.652 -0.227 28.381 Diagonalized sT*s matrix: sDSO 20.271 22.583 40.423 iso= 27.759 sPSO 3.994 3.838 -5.771 iso= 0.687 --------------- --------------- --------------- Total 24.265 26.422 34.651 iso= 28.446 Orientation: X -0.5796723 0.1670443 0.7975439 Y 0.3953589 0.9134935 0.0960257 Z 0.7125106 -0.3709795 0.5955693 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.163 -0.340 -0.152 4.495 39.021 0.532 -0.305 0.760 23.852 Paramagnetic contribution to the shielding tensor (ppm): -1.043 0.771 -0.417 -5.347 -8.802 -0.077 -0.303 -0.379 -3.092 Total shielding tensor (ppm): 28.119 0.431 -0.569 -0.852 30.219 0.456 -0.608 0.381 20.760 Diagonalized sT*s matrix: sDSO 23.808 29.828 38.400 iso= 30.678 sPSO -3.112 -1.690 -8.136 iso= -4.312 --------------- --------------- --------------- Total 20.696 28.138 30.263 iso= 26.366 Orientation: X 0.0779383 -0.9894495 0.1221279 Y -0.0417838 -0.1256348 -0.9911963 Z 0.9960822 0.0721492 -0.0511347 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 N 70.567 92.280 1 C 24.444 59.845 2 N 108.678 72.176 3 C 21.442 86.935 4 C 66.075 94.056 5 C 25.872 110.135 6 N 72.331 126.466 7 C 37.600 81.134 8 N -4.454 334.797 9 C 148.013 39.710 10 O -14.464 473.968 11 O -41.768 -335.905 12 C 142.870 50.554 13 C 150.930 31.739 14 H 24.035 4.291 15 H 28.028 9.235 16 H 26.792 7.202 17 H 28.045 9.321 18 H 26.628 7.613 19 H 27.468 8.962 20 H 27.665 7.891 21 H 28.482 9.371 22 H 28.446 9.308 23 H 26.366 5.846 NMR shielding tensor and spin rotation calculation done in 53.8 sec Maximum memory used throughout the entire PROP-calculation: 343.2 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_nmr.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. 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 3. 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 4. 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 ... 2576.757 sec (= 42.946 min) Startup calculation ... 22.607 sec (= 0.377 min) 0.9 % SCF iterations ... 1257.327 sec (= 20.955 min) 48.8 % Property integrals ... 1163.780 sec (= 19.396 min) 45.2 % SCF Response ... 78.542 sec (= 1.309 min) 3.0 % Property calculations ... 54.501 sec (= 0.908 min) 2.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 42 minutes 57 seconds 359 msec