***************** * 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: Mon Apr 20 11:44:25 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 29499 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/paraxanthine *********************************** *************************************** 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 1.538990 0.667376 -0.119400 C 1.711847 -0.731498 -0.243810 N 0.542209 -1.489587 -0.190685 C 0.310643 1.377121 0.049491 C -0.808729 0.470830 0.100473 C -0.692575 -0.913073 -0.024079 N -2.169485 0.702061 0.241681 C -2.762371 -0.528753 0.198159 N -1.898613 -1.535162 0.035083 H -3.892971 1.887964 0.292015 O 2.815294 -1.239313 -0.389898 O 0.264285 2.605599 0.132768 C -2.803488 1.993055 0.448835 C 2.769896 1.449709 -0.182485 H -3.850994 -0.642611 0.289064 H 3.284288 1.282443 -1.148930 H 3.462121 1.142963 0.625625 H 2.488362 2.511199 -0.072104 H -2.387319 2.732216 -0.259876 H -2.613699 2.364268 1.475943 H 0.646834 -2.501191 -0.284080 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.908270 1.261158 -0.225633 1 C 6.0000 0 12.011 3.234922 -1.382331 -0.460734 2 N 7.0000 0 14.007 1.024627 -2.814911 -0.360342 3 C 6.0000 0 12.011 0.587030 2.602382 0.093524 4 C 6.0000 0 12.011 -1.528276 0.889740 0.189866 5 C 6.0000 0 12.011 -1.308777 -1.725458 -0.045503 6 N 7.0000 0 14.007 -4.099733 1.326703 0.456711 7 C 6.0000 0 12.011 -5.220125 -0.999198 0.374466 8 N 7.0000 0 14.007 -3.587859 -2.901036 0.066297 9 H 1.0000 0 1.008 -7.356649 3.567735 0.551828 10 O 8.0000 0 15.999 5.320135 -2.341962 -0.736800 11 O 8.0000 0 15.999 0.499426 4.923869 0.250895 12 C 6.0000 0 12.011 -5.297825 3.766328 0.848175 13 C 6.0000 0 12.011 5.234345 2.739553 -0.344847 14 H 1.0000 0 1.008 -7.277324 -1.214359 0.546252 15 H 1.0000 0 1.008 6.206405 2.423466 -2.171163 16 H 1.0000 0 1.008 6.542461 2.159887 1.182260 17 H 1.0000 0 1.008 4.702323 4.745478 -0.136257 18 H 1.0000 0 1.008 -4.511379 5.163140 -0.491094 19 H 1.0000 0 1.008 -4.939175 4.467819 2.789128 20 H 1.0000 0 1.008 1.222339 -4.726566 -0.536833 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.414993236176 0.00000000 0.00000000 N 2 1 0 1.394838430998 115.56393974 0.00000000 C 1 2 3 1.428670181433 127.34073012 359.84620129 C 4 1 2 1.441164881403 111.07425989 0.73612440 C 3 2 1 1.372886549606 122.04519960 359.78951776 N 5 4 1 1.387466888312 131.34235335 180.49734116 C 7 5 4 1.366861761875 105.78908557 178.87867424 N 8 7 5 1.336237531138 113.68463011 359.73844959 H 7 5 4 2.092678529818 154.77144788 11.67453903 O 2 1 3 1.223443116691 122.07439727 179.91107446 O 4 1 2 1.232169760779 122.38705858 180.88571696 C 10 7 5 1.105716888706 41.04310060 335.07209708 C 1 2 3 1.459847327959 115.02370774 180.25726224 H 8 7 5 1.098329367411 121.37486421 179.90823521 H 14 1 2 1.107516583372 110.38886937 59.57424058 H 14 1 2 1.107388970164 110.30922307 300.62165648 H 14 1 2 1.103723868736 107.21743520 180.05125803 H 13 10 7 1.105362792029 110.09605596 120.45921443 H 13 10 7 1.108498894701 109.38656386 238.74128722 H 3 2 1 1.021279427711 116.67690944 179.66525032 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.673949697724 0.00000000 0.00000000 N 2 1 0 2.635862635655 115.56393974 0.00000000 C 1 2 3 2.699795378607 127.34073012 359.84620129 C 4 1 2 2.723406939677 111.07425989 0.73612440 C 3 2 1 2.594379591699 122.04519960 359.78951776 N 5 4 1 2.621932438793 131.34235335 180.49734116 C 7 5 4 2.582994392873 105.78908557 178.87867424 N 8 7 5 2.525122983717 113.68463011 359.73844959 H 7 5 4 3.954589307693 154.77144788 11.67453903 O 2 1 3 2.311972430977 122.07439727 179.91107446 O 4 1 2 2.328463398371 122.38705858 180.88571696 C 10 7 5 2.089502101306 41.04310060 335.07209708 C 1 2 3 2.758711647180 115.02370774 180.25726224 H 8 7 5 2.075541709250 121.37486421 179.90823521 H 14 1 2 2.092903031350 110.38886937 59.57424058 H 14 1 2 2.092661877335 110.30922307 300.62165648 H 14 1 2 2.085735839383 107.21743520 180.05125803 H 13 10 7 2.088832955562 110.09605596 120.45921443 H 13 10 7 2.094759330740 109.38656386 238.74128722 H 3 2 1 1.929938424582 116.67690944 179.66525032 --------------------- 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 H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Group 4 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 --------------------------------- 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 --------------------------------- 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 ---------------------------------- 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 --------------------------------- 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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} 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 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 ------------------------------------------------------------------------------ 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 ... 21 Number of basis functions ... 1200 Number of shells ... 348 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 ... 5388 # of shells in Aux-J ... 1212 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5388 # of shells in Aux-JK ... 1212 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5388 # of shells in Aux-C ... 1212 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 348 => 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 ... 60726 Shell pairs after pre-screening ... 44882 Total number of primitive shell pairs ... 153302 Primitive shell pairs kept ... 81198 la=0 lb=0: 3922 shell pairs la=1 lb=0: 10127 shell pairs la=1 lb=1: 6507 shell pairs la=2 lb=0: 5155 shell pairs la=2 lb=1: 6587 shell pairs la=2 lb=2: 1718 shell pairs la=3 lb=0: 2501 shell pairs la=3 lb=1: 3125 shell pairs la=3 lb=2: 1614 shell pairs la=3 lb=3: 398 shell pairs la=4 lb=0: 979 shell pairs la=4 lb=1: 1234 shell pairs la=4 lb=2: 641 shell pairs la=4 lb=3: 304 shell pairs la=4 lb=4: 70 shell pairs Checking whether 4 symmetric matrices of dimension 1200 fit in memory :Max Core in MB = 4096.00 MB in use = 65.14 MB left = 4030.86 MB needed = 21.99 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.9 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.396234285921 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.147e-06 Time for diagonalization ... 0.458 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.219 sec Total time needed ... 0.680 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 ... 108707 Total number of batches ... 1710 Average number of points per batch ... 63 Average number of grid points per atom ... 5177 Grids setup in 1.7 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 13.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 450.5 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 .... 5388 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 94 Basis Dimension Dim .... 1200 Nuclear Repulsion ENuc .... 806.3962342859 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 ( 5.5 sec) Making the grid ... done ( 0.7 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 4.5 sec) promolecular density results # of electrons = 93.997632469 EX = -80.672462593 EC = -3.191668151 EX+EC = -83.864130744 Transforming the Hamiltonian ... done ( 0.3 sec) Diagonalizing the Hamiltonian ... done ( 0.7 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 11.8 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 12.4 sec Maximum memory used throughout the entire GUESS-calculation: 265.4 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -641.1167929666145255 0.00e+00 4.16e-04 4.97e-02 3.01e-01 0.700 78.0 2 -641.2892961639071245 -1.73e-01 2.80e-04 3.88e-02 8.35e-02 0.700 72.9 ***Turning on AO-DIIS*** 3 -641.3372832434796464 -4.80e-02 1.81e-04 2.10e-02 3.71e-02 0.700 67.9 4 -641.3736103959962520 -3.63e-02 4.13e-04 5.07e-02 2.08e-02 0.000 68.2 5 -641.4570148710196236 -8.34e-02 5.92e-05 4.71e-03 9.12e-03 0.000 68.5 6 -641.4578279847142994 -8.13e-04 3.05e-05 2.60e-03 3.55e-03 0.000 63.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -641.4578997852482871 -7.18e-05 1.58e-05 1.43e-03 1.87e-03 62.5 *** Restarting incremental Fock matrix formation *** 8 -641.4579159027788364 -1.61e-05 1.33e-05 1.15e-03 1.48e-04 77.7 9 -641.4579154331207747 4.70e-07 3.72e-06 3.12e-04 2.32e-04 58.4 10 -641.4579177416288758 -2.31e-06 4.18e-06 3.20e-04 8.29e-05 56.3 11 -641.4579170143239253 7.27e-07 8.33e-07 8.23e-05 1.79e-04 57.8 12 -641.4579180864019463 -1.07e-06 1.84e-06 1.44e-04 4.34e-05 54.1 13 -641.4579181997781916 -1.13e-07 5.23e-07 3.40e-05 8.29e-05 54.2 14 -641.4579181273032873 7.25e-08 9.19e-07 9.64e-05 1.95e-05 52.0 15 -641.4579178461948459 2.81e-07 4.75e-07 4.64e-05 3.62e-05 52.6 16 -641.4579181522559566 -3.06e-07 3.78e-07 3.96e-05 6.05e-06 50.4 17 -641.4579184082564325 -2.56e-07 2.36e-07 2.41e-05 8.83e-06 49.0 18 -641.4579180214835787 3.87e-07 3.74e-07 4.86e-05 1.11e-06 48.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -641.45791805371562 Eh -17454.95734 eV Components: Nuclear Repulsion : 806.39623428592051 Eh 21943.15710 eV Electronic Energy : -1447.85415233963613 Eh -39398.11445 eV One Electron Energy: -2471.83906013567093 Eh -67262.16037 eV Two Electron Energy: 1023.98490779603469 Eh 27864.04592 eV Virial components: Potential Energy : -1280.12315837051119 Eh -34833.92206 eV Kinetic Energy : 638.66524031679546 Eh 17378.96472 eV Virial Ratio : 2.00437267845599 DFT components: N(Alpha) : 47.000103919973 electrons N(Beta) : 47.000103919973 electrons N(Total) : 94.000207839947 electrons E(X) : -82.820465473920 Eh E(C) : -3.201242943772 Eh E(XC) : -86.021708417692 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.8677e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8633e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.7410e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8729e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1088e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5568e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.865920 -513.3678 1 2.0000 -18.862235 -513.2675 2 2.0000 -14.189946 -386.1280 3 2.0000 -14.166498 -385.4900 4 2.0000 -14.161768 -385.3613 5 2.0000 -14.113873 -384.0580 6 2.0000 -10.129513 -275.6381 7 2.0000 -10.108216 -275.0585 8 2.0000 -10.074706 -274.1467 9 2.0000 -10.074305 -274.1358 10 2.0000 -10.056454 -273.6500 11 2.0000 -10.037825 -273.1431 12 2.0000 -10.024421 -272.7784 13 2.0000 -1.004619 -27.3371 14 2.0000 -0.981483 -26.7075 15 2.0000 -0.971802 -26.4441 16 2.0000 -0.907615 -24.6974 17 2.0000 -0.873838 -23.7783 18 2.0000 -0.846137 -23.0246 19 2.0000 -0.734747 -19.9935 20 2.0000 -0.686135 -18.6707 21 2.0000 -0.670260 -18.2387 22 2.0000 -0.617094 -16.7920 23 2.0000 -0.596643 -16.2355 24 2.0000 -0.578909 -15.7529 25 2.0000 -0.536318 -14.5939 26 2.0000 -0.508452 -13.8357 27 2.0000 -0.484395 -13.1811 28 2.0000 -0.462452 -12.5840 29 2.0000 -0.439091 -11.9483 30 2.0000 -0.437147 -11.8954 31 2.0000 -0.423032 -11.5113 32 2.0000 -0.414276 -11.2730 33 2.0000 -0.396473 -10.7886 34 2.0000 -0.390867 -10.6360 35 2.0000 -0.390184 -10.6174 36 2.0000 -0.384381 -10.4595 37 2.0000 -0.372597 -10.1389 38 2.0000 -0.356654 -9.7050 39 2.0000 -0.354955 -9.6588 40 2.0000 -0.304502 -8.2859 41 2.0000 -0.274255 -7.4629 42 2.0000 -0.261848 -7.1253 43 2.0000 -0.255748 -6.9593 44 2.0000 -0.244413 -6.6508 45 2.0000 -0.229826 -6.2539 46 2.0000 -0.207164 -5.6372 47 0.0000 -0.071843 -1.9549 48 0.0000 -0.022846 -0.6217 49 0.0000 -0.015602 -0.4246 50 0.0000 -0.014787 -0.4024 51 0.0000 -0.001786 -0.0486 52 0.0000 0.007747 0.2108 53 0.0000 0.018607 0.5063 54 0.0000 0.026588 0.7235 55 0.0000 0.031600 0.8599 56 0.0000 0.045419 1.2359 57 0.0000 0.047219 1.2849 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.268794 1 C : 0.577610 2 N : -0.364235 3 C : 0.504755 4 C : -0.014320 5 C : 0.312466 6 N : -0.160631 7 C : 0.129044 8 N : -0.413418 9 H : 0.100068 10 O : -0.468886 11 O : -0.487792 12 C : -0.215695 13 C : -0.266791 14 H : 0.124661 15 H : 0.141659 16 H : 0.141332 17 H : 0.117178 18 H : 0.139040 19 H : 0.142681 20 H : 0.230067 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.551636 s : 3.551636 pz : 1.512662 p : 3.598182 px : 1.068025 py : 1.017495 dz2 : 0.008709 d : 0.110881 dxz : 0.022364 dyz : 0.015856 dx2y2 : 0.029114 dxy : 0.034838 f0 : 0.001239 f : 0.007514 f+1 : 0.000769 f-1 : 0.000809 f+2 : 0.000649 f-2 : 0.000727 f+3 : 0.001873 f-3 : 0.001448 g0 : 0.000025 g : 0.000581 g+1 : 0.000036 g-1 : 0.000034 g+2 : 0.000042 g-2 : 0.000037 g+3 : 0.000009 g-3 : 0.000087 g+4 : 0.000156 g-4 : 0.000156 1 C s : 3.029836 s : 3.029836 pz : 0.827047 p : 2.184615 px : 0.669960 py : 0.687608 dz2 : 0.012954 d : 0.191293 dxz : 0.058673 dyz : 0.035966 dx2y2 : 0.038690 dxy : 0.045010 f0 : 0.002131 f : 0.015148 f+1 : 0.000789 f-1 : 0.000709 f+2 : 0.002197 f-2 : 0.002465 f+3 : 0.005481 f-3 : 0.001377 g0 : 0.000058 g : 0.001498 g+1 : 0.000173 g-1 : 0.000107 g+2 : 0.000097 g-2 : 0.000096 g+3 : 0.000035 g-3 : 0.000202 g+4 : 0.000398 g-4 : 0.000332 2 N s : 3.483723 s : 3.483723 pz : 1.558882 p : 3.783906 px : 1.052398 py : 1.172627 dz2 : 0.007027 d : 0.089383 dxz : 0.021171 dyz : 0.006518 dx2y2 : 0.039933 dxy : 0.014734 f0 : 0.001138 f : 0.006620 f+1 : 0.001093 f-1 : 0.000935 f+2 : 0.000331 f-2 : 0.000732 f+3 : 0.001225 f-3 : 0.001165 g0 : 0.000023 g : 0.000603 g+1 : 0.000046 g-1 : 0.000018 g+2 : 0.000041 g-2 : 0.000046 g+3 : 0.000010 g-3 : 0.000081 g+4 : 0.000173 g-4 : 0.000165 3 C s : 3.109915 s : 3.109915 pz : 0.809313 p : 2.208882 px : 0.694968 py : 0.704601 dz2 : 0.011395 d : 0.161419 dxz : 0.025943 dyz : 0.051252 dx2y2 : 0.038693 dxy : 0.034136 f0 : 0.001880 f : 0.013683 f+1 : 0.000697 f-1 : 0.000890 f+2 : 0.002096 f-2 : 0.001570 f+3 : 0.004826 f-3 : 0.001723 g0 : 0.000046 g : 0.001345 g+1 : 0.000060 g-1 : 0.000174 g+2 : 0.000078 g-2 : 0.000087 g+3 : 0.000019 g-3 : 0.000194 g+4 : 0.000300 g-4 : 0.000386 4 C s : 3.325719 s : 3.325719 pz : 1.108134 p : 2.610818 px : 0.660415 py : 0.842268 dz2 : 0.005931 d : 0.063381 dxz : 0.039564 dyz : 0.020241 dx2y2 : -0.009739 dxy : 0.007384 f0 : 0.002259 f : 0.013583 f+1 : 0.001174 f-1 : 0.000989 f+2 : 0.002044 f-2 : 0.000798 f+3 : 0.002957 f-3 : 0.003362 g0 : 0.000036 g : 0.000820 g+1 : 0.000083 g-1 : 0.000050 g+2 : 0.000062 g-2 : 0.000039 g+3 : 0.000062 g-3 : 0.000091 g+4 : 0.000193 g-4 : 0.000204 5 C s : 3.119164 s : 3.119164 pz : 0.934054 p : 2.450063 px : 0.706732 py : 0.809276 dz2 : 0.004262 d : 0.102974 dxz : 0.043974 dyz : 0.028717 dx2y2 : -0.009692 dxy : 0.035712 f0 : 0.002344 f : 0.014310 f+1 : 0.000866 f-1 : 0.000943 f+2 : 0.002048 f-2 : 0.001497 f+3 : 0.005113 f-3 : 0.001500 g0 : 0.000041 g : 0.001023 g+1 : 0.000124 g-1 : 0.000072 g+2 : 0.000072 g-2 : 0.000051 g+3 : 0.000019 g-3 : 0.000152 g+4 : 0.000274 g-4 : 0.000217 6 N s : 3.484770 s : 3.484770 pz : 1.427311 p : 3.554778 px : 1.069703 py : 1.057764 dz2 : 0.006811 d : 0.110787 dxz : 0.028487 dyz : 0.022335 dx2y2 : 0.030781 dxy : 0.022372 f0 : 0.001316 f : 0.009602 f+1 : 0.000994 f-1 : 0.001080 f+2 : 0.001119 f-2 : 0.000726 f+3 : 0.001841 f-3 : 0.002527 g0 : 0.000035 g : 0.000694 g+1 : 0.000050 g-1 : 0.000054 g+2 : 0.000053 g-2 : 0.000043 g+3 : 0.000093 g-3 : 0.000015 g+4 : 0.000168 g-4 : 0.000183 7 C s : 3.121906 s : 3.121906 pz : 0.938577 p : 2.607097 px : 0.947518 py : 0.721002 dz2 : 0.005424 d : 0.130011 dxz : 0.013445 dyz : 0.039590 dx2y2 : 0.056631 dxy : 0.014921 f0 : 0.001793 f : 0.011066 f+1 : 0.001186 f-1 : 0.000286 f+2 : 0.000620 f-2 : 0.002271 f+3 : 0.001473 f-3 : 0.003437 g0 : 0.000032 g : 0.000877 g+1 : 0.000050 g-1 : 0.000107 g+2 : 0.000055 g-2 : 0.000065 g+3 : 0.000104 g-3 : 0.000031 g+4 : 0.000215 g-4 : 0.000217 8 N s : 3.624378 s : 3.624378 pz : 1.217568 p : 3.708559 px : 1.038036 py : 1.452955 dz2 : 0.008413 d : 0.071990 dxz : 0.015239 dyz : 0.013764 dx2y2 : 0.013067 dxy : 0.021508 f0 : 0.001014 f : 0.007919 f+1 : 0.000981 f-1 : 0.000691 f+2 : 0.000308 f-2 : 0.001247 f+3 : 0.001767 f-3 : 0.001911 g0 : 0.000039 g : 0.000572 g+1 : 0.000041 g-1 : 0.000054 g+2 : 0.000020 g-2 : 0.000067 g+3 : 0.000036 g-3 : 0.000054 g+4 : 0.000127 g-4 : 0.000133 9 H s : 0.855834 s : 0.855834 pz : 0.015316 p : 0.038882 px : 0.013546 py : 0.010020 dz2 : 0.000596 d : 0.005124 dxz : 0.001648 dyz : 0.000146 dx2y2 : 0.001175 dxy : 0.001561 f0 : 0.000004 f : 0.000091 f+1 : 0.000027 f-1 : 0.000001 f+2 : 0.000005 f-2 : 0.000001 f+3 : 0.000048 f-3 : 0.000005 10 O s : 3.776342 s : 3.776342 pz : 1.476825 p : 4.643830 px : 1.448577 py : 1.718428 dz2 : 0.005319 d : 0.043930 dxz : 0.012433 dyz : 0.003043 dx2y2 : 0.010810 dxy : 0.012325 f0 : 0.000426 f : 0.004409 f+1 : 0.000665 f-1 : 0.000181 f+2 : 0.000389 f-2 : 0.000498 f+3 : 0.000896 f-3 : 0.001354 g0 : 0.000028 g : 0.000377 g+1 : 0.000053 g-1 : 0.000012 g+2 : 0.000029 g-2 : 0.000037 g+3 : 0.000009 g-3 : 0.000050 g+4 : 0.000062 g-4 : 0.000097 11 O s : 3.780923 s : 3.780923 pz : 1.466998 p : 4.657986 px : 1.795385 py : 1.395604 dz2 : 0.005739 d : 0.044292 dxz : 0.000482 dyz : 0.014358 dx2y2 : 0.015290 dxy : 0.008422 f0 : 0.000414 f : 0.004232 f+1 : 0.000059 f-1 : 0.000766 f+2 : 0.000741 f-2 : 0.000038 f+3 : 0.000895 f-3 : 0.001319 g0 : 0.000026 g : 0.000358 g+1 : 0.000001 g-1 : 0.000061 g+2 : 0.000055 g-2 : 0.000009 g+3 : 0.000003 g-3 : 0.000048 g+4 : 0.000095 g-4 : 0.000062 12 C s : 3.242605 s : 3.242605 pz : 1.064127 p : 2.874820 px : 0.976274 py : 0.834419 dz2 : 0.018476 d : 0.092048 dxz : 0.008084 dyz : 0.028867 dx2y2 : 0.022075 dxy : 0.014546 f0 : 0.000778 f : 0.005754 f+1 : 0.000568 f-1 : 0.000656 f+2 : 0.000645 f-2 : 0.001226 f+3 : 0.000662 f-3 : 0.001219 g0 : 0.000056 g : 0.000467 g+1 : 0.000034 g-1 : 0.000080 g+2 : 0.000041 g-2 : 0.000045 g+3 : 0.000055 g-3 : 0.000008 g+4 : 0.000084 g-4 : 0.000066 13 C s : 3.252556 s : 3.252556 pz : 1.072438 p : 2.907313 px : 0.867087 py : 0.967788 dz2 : 0.015530 d : 0.100101 dxz : 0.035907 dyz : 0.010731 dx2y2 : 0.019739 dxy : 0.018194 f0 : 0.000809 f : 0.006330 f+1 : 0.000590 f-1 : 0.000673 f+2 : 0.000561 f-2 : 0.001531 f+3 : 0.001457 f-3 : 0.000708 g0 : 0.000043 g : 0.000491 g+1 : 0.000089 g-1 : 0.000029 g+2 : 0.000044 g-2 : 0.000064 g+3 : 0.000006 g-3 : 0.000051 g+4 : 0.000081 g-4 : 0.000083 14 H s : 0.829569 s : 0.829569 pz : 0.016350 p : 0.041313 px : 0.018039 py : 0.006924 dz2 : 0.000586 d : 0.004379 dxz : 0.001154 dyz : 0.000063 dx2y2 : 0.001331 dxy : 0.001244 f0 : 0.000000 f : 0.000078 f+1 : 0.000031 f-1 : 0.000001 f+2 : -0.000002 f-2 : 0.000000 f+3 : 0.000048 f-3 : -0.000001 15 H s : 0.816093 s : 0.816093 pz : 0.012887 p : 0.037198 px : 0.009830 py : 0.014481 dz2 : 0.001569 d : 0.004962 dxz : 0.001258 dyz : 0.001101 dx2y2 : 0.000535 dxy : 0.000499 f0 : 0.000011 f : 0.000089 f+1 : 0.000056 f-1 : 0.000005 f+2 : 0.000010 f-2 : 0.000005 f+3 : 0.000001 f-3 : 0.000001 16 H s : 0.816586 s : 0.816586 pz : 0.013445 p : 0.037037 px : 0.009801 py : 0.013791 dz2 : 0.001555 d : 0.004955 dxz : 0.001016 dyz : 0.000702 dx2y2 : 0.000887 dxy : 0.000795 f0 : 0.000004 f : 0.000089 f+1 : 0.000035 f-1 : 0.000006 f+2 : 0.000018 f-2 : 0.000020 f+3 : 0.000002 f-3 : 0.000006 17 H s : 0.829871 s : 0.829871 pz : 0.015241 p : 0.047152 px : 0.016172 py : 0.015739 dz2 : 0.000550 d : 0.005704 dxz : 0.000327 dyz : 0.001572 dx2y2 : 0.001832 dxy : 0.001424 f0 : 0.000002 f : 0.000094 f+1 : 0.000003 f-1 : 0.000029 f+2 : 0.000002 f-2 : 0.000002 f+3 : 0.000027 f-3 : 0.000028 18 H s : 0.817353 s : 0.817353 pz : 0.012471 p : 0.038490 px : 0.014759 py : 0.011260 dz2 : 0.001379 d : 0.005025 dxz : 0.000610 dyz : 0.000991 dx2y2 : 0.001220 dxy : 0.000826 f0 : 0.000011 f : 0.000092 f+1 : 0.000004 f-1 : 0.000016 f+2 : 0.000013 f-2 : 0.000034 f+3 : 0.000012 f-3 : 0.000002 19 H s : 0.816547 s : 0.816547 pz : 0.013334 p : 0.035900 px : 0.013634 py : 0.008932 dz2 : 0.001462 d : 0.004783 dxz : 0.001335 dyz : 0.001363 dx2y2 : 0.000355 dxy : 0.000268 f0 : 0.000030 f : 0.000089 f+1 : 0.000010 f-1 : 0.000041 f+2 : 0.000003 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000000 20 H s : 0.700486 s : 0.700486 pz : 0.026569 p : 0.062993 px : 0.011782 py : 0.024643 dz2 : 0.000521 d : 0.006292 dxz : 0.000127 dyz : 0.002614 dx2y2 : 0.001248 dxy : 0.001781 f0 : 0.000013 f : 0.000162 f+1 : 0.000001 f-1 : 0.000056 f+2 : 0.000016 f-2 : 0.000001 f+3 : 0.000007 f-3 : 0.000069 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.227015 1 C : -0.573235 2 N : 0.442919 3 C : -0.497849 4 C : -0.123426 5 C : -0.289232 6 N : 0.217551 7 C : -0.085788 8 N : 0.230342 9 H : -0.047783 10 O : 0.246318 11 O : 0.238202 12 C : 0.235729 13 C : 0.211676 14 H : -0.061618 15 H : -0.047413 16 H : -0.047603 17 H : -0.067363 18 H : -0.043196 19 H : -0.041394 20 H : -0.123849 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.723410 s : 2.723410 pz : 1.234587 p : 3.457052 px : 1.110500 py : 1.111965 dz2 : 0.050573 d : 0.544121 dxz : 0.083748 dyz : 0.071604 dx2y2 : 0.177401 dxy : 0.160795 f0 : 0.004149 f : 0.045712 f+1 : 0.003171 f-1 : 0.003543 f+2 : 0.005130 f-2 : 0.005773 f+3 : 0.017110 f-3 : 0.006836 g0 : 0.000123 g : 0.002690 g+1 : 0.000290 g-1 : 0.000286 g+2 : 0.000296 g-2 : 0.000300 g+3 : 0.000085 g-3 : 0.000273 g+4 : 0.000512 g-4 : 0.000526 1 C s : 2.530592 s : 2.530592 pz : 0.741745 p : 2.604434 px : 0.971223 py : 0.891467 dz2 : 0.101266 d : 1.230856 dxz : 0.220702 dyz : 0.158017 dx2y2 : 0.384862 dxy : 0.366010 f0 : 0.009839 f : 0.192668 f+1 : 0.014893 f-1 : 0.010371 f+2 : 0.024625 f-2 : 0.027374 f+3 : 0.067956 f-3 : 0.037612 g0 : 0.000823 g : 0.014685 g+1 : 0.002398 g-1 : 0.001290 g+2 : 0.001649 g-2 : 0.001636 g+3 : 0.000330 g-3 : 0.001046 g+4 : 0.003111 g-4 : 0.002402 2 N s : 2.669062 s : 2.669062 pz : 1.214602 p : 3.416873 px : 1.105335 py : 1.096936 dz2 : 0.040229 d : 0.429275 dxz : 0.087091 dyz : 0.023517 dx2y2 : 0.153347 dxy : 0.125091 f0 : 0.003466 f : 0.039236 f+1 : 0.003718 f-1 : 0.003206 f+2 : 0.002655 f-2 : 0.006230 f+3 : 0.012523 f-3 : 0.007439 g0 : 0.000136 g : 0.002635 g+1 : 0.000386 g-1 : 0.000163 g+2 : 0.000389 g-2 : 0.000306 g+3 : 0.000066 g-3 : 0.000302 g+4 : 0.000580 g-4 : 0.000307 3 C s : 2.544444 s : 2.544444 pz : 0.728362 p : 2.633404 px : 0.896667 py : 1.008375 dz2 : 0.090839 d : 1.142466 dxz : 0.117779 dyz : 0.227789 dx2y2 : 0.293795 dxy : 0.412264 f0 : 0.008914 f : 0.164541 f+1 : 0.007238 f-1 : 0.015221 f+2 : 0.025741 f-2 : 0.015525 f+3 : 0.059540 f-3 : 0.032361 g0 : 0.000626 g : 0.012994 g+1 : 0.000648 g-1 : 0.002466 g+2 : 0.001367 g-2 : 0.001426 g+3 : 0.000160 g-3 : 0.001014 g+4 : 0.002173 g-4 : 0.003114 4 C s : 2.520784 s : 2.520784 pz : 0.886542 p : 2.754702 px : 0.890839 py : 0.977322 dz2 : 0.074482 d : 0.738349 dxz : 0.128933 dyz : 0.088561 dx2y2 : 0.235179 dxy : 0.211195 f0 : 0.007123 f : 0.103576 f+1 : 0.009329 f-1 : 0.005905 f+2 : 0.020413 f-2 : 0.006408 f+3 : 0.030194 f-3 : 0.024202 g0 : 0.000317 g : 0.006014 g+1 : 0.000848 g-1 : 0.000429 g+2 : 0.000771 g-2 : 0.000472 g+3 : 0.000465 g-3 : 0.000273 g+4 : 0.001083 g-4 : 0.001356 5 C s : 2.517287 s : 2.517287 pz : 0.788486 p : 2.667510 px : 0.915479 py : 0.963545 dz2 : 0.084676 d : 0.961592 dxz : 0.180034 dyz : 0.131876 dx2y2 : 0.274268 dxy : 0.290737 f0 : 0.007821 f : 0.134670 f+1 : 0.011646 f-1 : 0.006857 f+2 : 0.020350 f-2 : 0.016970 f+3 : 0.047660 f-3 : 0.023366 g0 : 0.000428 g : 0.008174 g+1 : 0.001331 g-1 : 0.000711 g+2 : 0.000915 g-2 : 0.000869 g+3 : 0.000201 g-3 : 0.000560 g+4 : 0.001759 g-4 : 0.001401 6 N s : 2.694288 s : 2.694288 pz : 1.169557 p : 3.400683 px : 1.112648 py : 1.118478 dz2 : 0.050499 d : 0.626851 dxz : 0.109526 dyz : 0.098226 dx2y2 : 0.185179 dxy : 0.183421 f0 : 0.003673 f : 0.057321 f+1 : 0.003479 f-1 : 0.004206 f+2 : 0.009855 f-2 : 0.006580 f+3 : 0.008107 f-3 : 0.021420 g0 : 0.000148 g : 0.003306 g+1 : 0.000444 g-1 : 0.000374 g+2 : 0.000386 g-2 : 0.000327 g+3 : 0.000201 g-3 : 0.000164 g+4 : 0.000792 g-4 : 0.000469 7 C s : 2.543584 s : 2.543584 pz : 0.778890 p : 2.649610 px : 0.968172 py : 0.902548 dz2 : 0.068530 d : 0.768487 dxz : 0.047810 dyz : 0.158935 dx2y2 : 0.297042 dxy : 0.196169 f0 : 0.006122 f : 0.116814 f+1 : 0.007829 f-1 : 0.008905 f+2 : 0.005992 f-2 : 0.023877 f+3 : 0.029753 f-3 : 0.034334 g0 : 0.000391 g : 0.007294 g+1 : 0.000421 g-1 : 0.001308 g+2 : 0.000821 g-2 : 0.000981 g+3 : 0.000421 g-3 : 0.000184 g+4 : 0.001289 g-4 : 0.001479 8 N s : 2.878690 s : 2.878690 pz : 1.048622 p : 3.481691 px : 1.094687 py : 1.338382 dz2 : 0.034971 d : 0.359732 dxz : 0.080017 dyz : 0.026877 dx2y2 : 0.101026 dxy : 0.116841 f0 : 0.002759 f : 0.046900 f+1 : 0.003331 f-1 : 0.002691 f+2 : 0.002127 f-2 : 0.009806 f+3 : 0.014110 f-3 : 0.012076 g0 : 0.000136 g : 0.002645 g+1 : 0.000397 g-1 : 0.000139 g+2 : 0.000162 g-2 : 0.000308 g+3 : 0.000192 g-3 : 0.000169 g+4 : 0.000574 g-4 : 0.000567 9 H s : 0.756553 s : 0.756553 pz : 0.066627 p : 0.226982 px : 0.110757 py : 0.049598 dz2 : 0.006331 d : 0.062613 dxz : 0.021789 dyz : 0.000806 dx2y2 : 0.014582 dxy : 0.019105 f0 : 0.000186 f : 0.001635 f+1 : 0.000276 f-1 : 0.000031 f+2 : 0.000328 f-2 : 0.000044 f+3 : 0.000322 f-3 : 0.000449 10 O s : 3.235036 s : 3.235036 pz : 1.340965 p : 4.349060 px : 1.476550 py : 1.531545 dz2 : 0.016693 d : 0.148669 dxz : 0.032880 dyz : 0.007130 dx2y2 : 0.046409 dxy : 0.045558 f0 : 0.001715 f : 0.019039 f+1 : 0.002413 f-1 : 0.000763 f+2 : 0.001575 f-2 : 0.002030 f+3 : 0.005687 f-3 : 0.004855 g0 : 0.000109 g : 0.001879 g+1 : 0.000219 g-1 : 0.000051 g+2 : 0.000131 g-2 : 0.000156 g+3 : 0.000063 g-3 : 0.000224 g+4 : 0.000508 g-4 : 0.000418 11 O s : 3.236873 s : 3.236873 pz : 1.329700 p : 4.351141 px : 1.552409 py : 1.469032 dz2 : 0.017069 d : 0.153466 dxz : 0.000968 dyz : 0.035663 dx2y2 : 0.050121 dxy : 0.049646 f0 : 0.001636 f : 0.018538 f+1 : 0.000428 f-1 : 0.002642 f+2 : 0.002839 f-2 : 0.000187 f+3 : 0.006235 f-3 : 0.004571 g0 : 0.000093 g : 0.001780 g+1 : 0.000004 g-1 : 0.000245 g+2 : 0.000200 g-2 : 0.000074 g+3 : 0.000028 g-3 : 0.000201 g+4 : 0.000388 g-4 : 0.000548 12 C s : 2.489994 s : 2.489994 pz : 0.966635 p : 2.724369 px : 0.931972 py : 0.825762 dz2 : 0.092731 d : 0.479513 dxz : 0.029724 dyz : 0.139357 dx2y2 : 0.128770 dxy : 0.088932 f0 : 0.008229 f : 0.067892 f+1 : 0.006603 f-1 : 0.009147 f+2 : 0.006751 f-2 : 0.012055 f+3 : 0.014628 f-3 : 0.010478 g0 : 0.000161 g : 0.002504 g+1 : 0.000135 g-1 : 0.000360 g+2 : 0.000211 g-2 : 0.000277 g+3 : 0.000401 g-3 : 0.000072 g+4 : 0.000511 g-4 : 0.000375 13 C s : 2.487881 s : 2.487881 pz : 0.965879 p : 2.729056 px : 0.838680 py : 0.924498 dz2 : 0.083152 d : 0.499530 dxz : 0.154443 dyz : 0.032277 dx2y2 : 0.122400 dxy : 0.107258 f0 : 0.006829 f : 0.069322 f+1 : 0.010276 f-1 : 0.007415 f+2 : 0.005455 f-2 : 0.012426 f+3 : 0.012884 f-3 : 0.014036 g0 : 0.000128 g : 0.002535 g+1 : 0.000324 g-1 : 0.000193 g+2 : 0.000254 g-2 : 0.000280 g+3 : 0.000026 g-3 : 0.000370 g+4 : 0.000457 g-4 : 0.000504 14 H s : 0.782978 s : 0.782978 pz : 0.065248 p : 0.216794 px : 0.113238 py : 0.038307 dz2 : 0.005638 d : 0.060174 dxz : 0.019673 dyz : 0.000536 dx2y2 : 0.017083 dxy : 0.017245 f0 : 0.000205 f : 0.001672 f+1 : 0.000218 f-1 : 0.000029 f+2 : 0.000351 f-2 : 0.000038 f+3 : 0.000398 f-3 : 0.000434 15 H s : 0.754713 s : 0.754713 pz : 0.104513 p : 0.228444 px : 0.062212 py : 0.061720 dz2 : 0.021015 d : 0.062628 dxz : 0.016214 dyz : 0.014952 dx2y2 : 0.004852 dxy : 0.005595 f0 : 0.000492 f : 0.001628 f+1 : 0.000382 f-1 : 0.000208 f+2 : 0.000222 f-2 : 0.000255 f+3 : 0.000039 f-3 : 0.000029 16 H s : 0.754701 s : 0.754701 pz : 0.092379 p : 0.228615 px : 0.071543 py : 0.064693 dz2 : 0.019700 d : 0.062659 dxz : 0.014062 dyz : 0.010023 dx2y2 : 0.008933 dxy : 0.009941 f0 : 0.000354 f : 0.001629 f+1 : 0.000360 f-1 : 0.000092 f+2 : 0.000301 f-2 : 0.000296 f+3 : 0.000134 f-3 : 0.000092 17 H s : 0.741951 s : 0.741951 pz : 0.067111 p : 0.258852 px : 0.081762 py : 0.109980 dz2 : 0.005969 d : 0.064901 dxz : 0.002552 dyz : 0.020277 dx2y2 : 0.017587 dxy : 0.018517 f0 : 0.000203 f : 0.001658 f+1 : 0.000043 f-1 : 0.000241 f+2 : 0.000238 f-2 : 0.000144 f+3 : 0.000418 f-3 : 0.000370 18 H s : 0.746554 s : 0.746554 pz : 0.086597 p : 0.232086 px : 0.072148 py : 0.073341 dz2 : 0.017915 d : 0.062920 dxz : 0.008572 dyz : 0.013439 dx2y2 : 0.011983 dxy : 0.011012 f0 : 0.000256 f : 0.001637 f+1 : 0.000105 f-1 : 0.000360 f+2 : 0.000293 f-2 : 0.000282 f+3 : 0.000125 f-3 : 0.000216 19 H s : 0.752740 s : 0.752740 pz : 0.109637 p : 0.224995 px : 0.059819 py : 0.055539 dz2 : 0.021104 d : 0.062048 dxz : 0.017445 dyz : 0.017191 dx2y2 : 0.003314 dxy : 0.002995 f0 : 0.000527 f : 0.001611 f+1 : 0.000313 f-1 : 0.000416 f+2 : 0.000175 f-2 : 0.000155 f+3 : 0.000006 f-3 : 0.000020 20 H s : 0.672025 s : 0.672025 pz : 0.106720 p : 0.327753 px : 0.060172 py : 0.160861 dz2 : 0.010130 d : 0.118868 dxz : 0.000862 dyz : 0.044628 dx2y2 : 0.030266 dxy : 0.032981 f0 : 0.000746 f : 0.005203 f+1 : 0.000086 f-1 : 0.000675 f+2 : 0.001256 f-2 : 0.000085 f+3 : 0.001287 f-3 : 0.001068 ***************************** * 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 7.2688 7.0000 -0.2688 3.2302 3.2302 -0.0000 1 C 5.4224 6.0000 0.5776 4.0342 4.0342 -0.0000 2 N 7.3642 7.0000 -0.3642 3.1601 3.1601 -0.0000 3 C 5.4952 6.0000 0.5048 3.9169 3.9169 -0.0000 4 C 6.0143 6.0000 -0.0143 3.4354 3.4354 0.0000 5 C 5.6875 6.0000 0.3125 3.8438 3.8438 0.0000 6 N 7.1606 7.0000 -0.1606 3.3577 3.3577 -0.0000 7 C 5.8710 6.0000 0.1290 4.0277 4.0277 -0.0000 8 N 7.4134 7.0000 -0.4134 2.9503 2.9503 -0.0000 9 H 0.8999 1.0000 0.1001 1.0059 1.0059 -0.0000 10 O 8.4689 8.0000 -0.4689 2.0739 2.0739 -0.0000 11 O 8.4878 8.0000 -0.4878 2.0913 2.0913 -0.0000 12 C 6.2157 6.0000 -0.2157 3.9261 3.9261 -0.0000 13 C 6.2668 6.0000 -0.2668 3.9505 3.9505 -0.0000 14 H 0.8753 1.0000 0.1247 1.0275 1.0275 0.0000 15 H 0.8583 1.0000 0.1417 0.9899 0.9899 0.0000 16 H 0.8587 1.0000 0.1413 0.9893 0.9893 0.0000 17 H 0.8828 1.0000 0.1172 1.0211 1.0211 -0.0000 18 H 0.8610 1.0000 0.1390 0.9931 0.9931 -0.0000 19 H 0.8573 1.0000 0.1427 0.9832 0.9832 -0.0000 20 H 0.7699 1.0000 0.2301 1.0296 1.0296 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0329 B( 0-N , 3-C ) : 1.0267 B( 0-N , 13-C ) : 1.0280 B( 1-C , 2-N ) : 1.0940 B( 1-C , 10-O ) : 1.8865 B( 2-N , 5-C ) : 1.0565 B( 2-N , 20-H ) : 0.9551 B( 3-C , 4-C ) : 1.0679 B( 3-C , 11-O ) : 1.8533 B( 4-C , 5-C ) : 1.3546 B( 4-C , 6-N ) : 0.9849 B( 5-C , 8-N ) : 1.3337 B( 6-N , 7-C ) : 1.3033 B( 6-N , 12-C ) : 1.0006 B( 7-C , 8-N ) : 1.5105 B( 7-C , 14-H ) : 0.9946 B( 9-H , 12-C ) : 0.9783 B( 12-C , 18-H ) : 0.9524 B( 12-C , 19-H ) : 0.9546 B( 13-C , 15-H ) : 0.9524 B( 13-C , 16-H ) : 0.9520 B( 13-C , 17-H ) : 0.9775 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 18 min 59 sec Total time .... 1139.961 sec Sum of individual times .... 1094.782 sec ( 96.0%) SCF preparation .... 0.413 sec ( 0.0%) Fock matrix formation .... 1071.998 sec ( 94.0%) Startup .... 0.141 sec ( 0.0% of F) Split-RI-J .... 735.413 sec ( 68.6% of F) XC integration .... 378.181 sec ( 35.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 26.880 sec ( 7.1% of XC) Density eval. .... 154.565 sec ( 40.9% of XC) XC-Functional eval. .... 2.603 sec ( 0.7% of XC) XC-Potential eval. .... 192.603 sec ( 50.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.130 sec ( 0.1%) Total Energy calculation .... 0.349 sec ( 0.0%) Population analysis .... 0.589 sec ( 0.1%) Orbital Transformation .... 2.104 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 10.856 sec ( 1.0%) SOSCF solution .... 7.342 sec ( 0.6%) Finished LeanSCF after 1140.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 494.8 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 21 Number of basis functions ... 1200 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 ( 21 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0920, 0.4716, 0.0053) 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 ( 0.9 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (466.4 sec) DFT XC-terms ... done (515.6 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 47 NV=1153 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.6 sec) Recalculating density on grid ... done ( 12.1 sec) Calculating the xc-kernel ... done ( 0.3 sec) Building VXC[dS/dB_ij] ... done (111.3 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (1108.5 sec) Property integrals calculated in 1108.8 sec Maximum memory used throughout the entire PROPINT-calculation: 638.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -641.457918053716 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 21 Number of basis functions ... 1200 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 ... -0.091975 0.471613 0.005321 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 63 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 ... 1200 Dimension of the CPSCF-problem ... 54191 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 = 1.7107e-01 ( 21.8 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.3418e-03 ( 21.0 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.8347e-05 ( 28.1 sec 3/ 3 done) CP-SCF equations solved in 71.1 sec Response densities calculated in 1.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 333.7 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 21 Number of basis functions ... 1200 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 ... -0.091975 0.471613 0.005321 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 ( 21 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 : -641.4579180537156162 Eh Basis : AO X Y Z Electronic contribution: 0.777722048 -5.967162995 -0.634439397 Nuclear contribution : -2.283941111 6.359720417 0.835660765 ----------------------------------------- Total Dipole Moment : -1.506219064 0.392557421 0.201221368 ----------------------------------------- Magnitude (a.u.) : 1.569486297 Magnitude (Debye) : 3.989317130 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.047920 0.024213 0.016186 Rotational constants in MHz : 1436.613221 725.902111 485.257205 Dipole components along the rotational axes: x,y,z [a.u.] : 1.551931 0.233215 0.020164 x,y,z [Debye]: 3.944696 0.592786 0.051253 Dipole moment calculation done in 0.5 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 47.1 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) : 329.347 -0.515 -4.360 0.978 336.830 3.956 -4.775 4.059 285.534 Paramagnetic contribution to the shielding tensor (ppm): -293.757 -37.374 11.129 -48.423 -293.623 -5.996 8.967 -8.298 -153.685 Total shielding tensor (ppm): 35.589 -37.889 6.769 -47.445 43.206 -2.040 4.193 -4.239 131.849 Diagonalized sT*s matrix: sDSO 333.438 333.500 284.772 iso= 317.237 sPSO -336.558 -252.320 -152.188 iso= -247.022 --------------- --------------- --------------- Total -3.119 81.180 132.584 iso= 70.215 Orientation: X 0.6956772 -0.7135340 0.0830811 Y 0.7183526 0.6907337 -0.0828041 Z 0.0016966 0.1172864 0.9930967 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 265.788 1.270 -4.137 -4.101 257.347 3.443 -4.919 2.875 221.352 Paramagnetic contribution to the shielding tensor (ppm): -221.424 -50.648 2.612 -38.625 -289.843 -7.171 3.600 -6.269 -153.145 Total shielding tensor (ppm): 44.365 -49.378 -1.525 -42.726 -32.497 -3.728 -1.319 -3.394 68.207 Diagonalized sT*s matrix: sDSO 259.398 264.422 220.667 iso= 248.162 sPSO -305.733 -206.343 -152.336 iso= -221.471 --------------- --------------- --------------- Total -46.335 58.079 68.331 iso= 26.692 Orientation: X -0.6406156 0.7639733 -0.0771787 Y -0.7677323 -0.6354184 0.0826472 Z -0.0140995 -0.1121976 -0.9935859 -------------- Nucleus 2N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 341.919 -2.240 -2.982 -3.668 328.058 1.750 -3.477 1.907 313.230 Paramagnetic contribution to the shielding tensor (ppm): -211.051 35.052 6.635 32.160 -260.995 -10.689 6.001 -11.553 -173.214 Total shielding tensor (ppm): 130.868 32.812 3.653 28.492 67.063 -8.939 2.524 -9.646 140.017 Diagonalized sT*s matrix: sDSO 332.600 313.700 336.907 iso= 327.736 sPSO -278.971 -172.739 -193.550 iso= -215.087 --------------- --------------- --------------- Total 53.630 140.961 143.357 iso= 112.649 Orientation: X 0.3807802 0.2764239 0.8823810 Y -0.9177452 -0.0035512 0.3971537 Z -0.1129163 0.9610292 -0.2523345 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.246 2.437 -2.862 0.648 266.430 3.107 -3.598 2.176 224.172 Paramagnetic contribution to the shielding tensor (ppm): -318.940 1.729 17.325 10.747 -217.765 -6.046 18.580 -4.523 -147.351 Total shielding tensor (ppm): -62.694 4.166 14.463 11.396 48.665 -2.939 14.982 -2.347 76.821 Diagonalized sT*s matrix: sDSO 266.030 257.148 223.669 iso= 248.949 sPSO -222.198 -316.658 -145.200 iso= -228.019 --------------- --------------- --------------- Total 43.832 -59.510 78.469 iso= 20.931 Orientation: X -0.1389697 0.9849164 0.1030881 Y 0.9873475 0.1458309 -0.0622757 Z 0.0763698 -0.0931293 0.9927208 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.839 2.285 -2.081 4.174 263.876 1.962 -3.555 1.087 242.458 Paramagnetic contribution to the shielding tensor (ppm): -239.550 -5.282 11.800 -6.057 -222.158 -8.644 11.074 -6.853 -113.595 Total shielding tensor (ppm): 28.289 -2.997 9.719 -1.883 41.717 -6.682 7.519 -5.765 128.863 Diagonalized sT*s matrix: sDSO 268.824 263.317 242.031 iso= 258.057 sPSO -241.521 -221.806 -111.976 iso= -191.768 --------------- --------------- --------------- Total 27.303 41.511 130.055 iso= 66.290 Orientation: X 0.9894816 -0.1213681 0.0787149 Y 0.1269393 0.9894294 -0.0701138 Z -0.0693732 0.0793683 0.9944285 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.859 -0.747 -2.737 -2.505 255.921 1.701 -2.851 1.045 239.693 Paramagnetic contribution to the shielding tensor (ppm): -296.659 27.405 17.598 1.881 -247.106 -9.594 14.069 -10.669 -136.935 Total shielding tensor (ppm): -27.799 26.658 14.861 -0.624 8.815 -7.893 11.218 -9.625 102.758 Diagonalized sT*s matrix: sDSO 260.745 264.387 239.342 iso= 254.825 sPSO -257.165 -288.806 -134.728 iso= -226.900 --------------- --------------- --------------- Total 3.580 -24.419 104.614 iso= 27.925 Orientation: X 0.7054933 -0.7042112 0.0797861 Y 0.7086978 0.7018104 -0.0721772 Z -0.0051667 0.1074648 0.9941955 -------------- Nucleus 6N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 328.927 -3.434 -2.531 3.861 335.630 2.745 -4.276 6.128 307.571 Paramagnetic contribution to the shielding tensor (ppm): -295.643 58.744 21.025 61.339 -307.407 -21.928 19.982 -20.788 -151.053 Total shielding tensor (ppm): 33.284 55.309 18.494 65.201 28.223 -19.183 15.706 -14.660 156.518 Diagonalized sT*s matrix: sDSO 333.661 331.787 306.680 iso= 324.043 sPSO -365.313 -241.613 -147.177 iso= -251.367 --------------- --------------- --------------- Total -31.652 90.174 159.503 iso= 72.675 Orientation: X -0.6253991 0.7763178 0.0787821 Y 0.7731880 0.6301335 -0.0714983 Z 0.1051486 -0.0161984 0.9943246 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 260.796 -2.962 -1.710 2.086 270.349 1.235 -1.113 1.452 248.444 Paramagnetic contribution to the shielding tensor (ppm): -277.733 -27.834 9.350 -17.800 -232.185 -5.143 11.744 -6.072 -158.636 Total shielding tensor (ppm): -16.937 -30.796 7.640 -15.714 38.164 -3.909 10.630 -4.621 89.808 Diagonalized sT*s matrix: sDSO 260.936 270.308 248.345 iso= 259.863 sPSO -279.383 -232.204 -156.967 iso= -222.852 --------------- --------------- --------------- Total -18.447 38.104 91.378 iso= 37.012 Orientation: X 0.9933070 -0.0030206 0.1154649 Y 0.0187301 0.9906394 -0.1352135 Z -0.1139756 0.1364712 0.9840656 -------------- Nucleus 8N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 351.526 -3.843 -1.370 -8.641 325.150 -0.475 -1.688 -0.443 338.986 Paramagnetic contribution to the shielding tensor (ppm): -528.063 11.642 37.909 33.952 -372.682 -24.282 40.147 -24.129 -132.042 Total shielding tensor (ppm): -176.537 7.799 36.539 25.311 -47.533 -24.757 38.460 -24.571 206.944 Diagonalized sT*s matrix: sDSO 324.099 352.673 338.890 iso= 338.554 sPSO -371.203 -535.262 -126.322 iso= -344.262 --------------- --------------- --------------- Total -47.104 -182.589 212.568 iso= -5.708 Orientation: X 0.1101050 0.9887877 0.1008751 Y 0.9905253 -0.1007812 -0.0932890 Z 0.0820767 -0.1101910 0.9905157 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 39.841 -5.858 0.660 -2.153 23.299 0.500 1.828 0.181 16.353 Paramagnetic contribution to the shielding tensor (ppm): -7.821 4.783 -0.213 -0.766 4.570 -0.003 -1.097 0.299 6.729 Total shielding tensor (ppm): 32.019 -1.075 0.447 -2.918 27.869 0.498 0.731 0.480 23.082 Diagonalized sT*s matrix: sDSO 16.262 22.775 40.456 iso= 26.498 sPSO 6.697 4.401 -7.620 iso= 1.159 --------------- --------------- --------------- Total 22.958 27.176 32.836 iso= 27.657 Orientation: X -0.0890223 0.3455524 -0.9341673 Y -0.1371302 0.9247077 0.3551212 Z 0.9865447 0.1597162 -0.0349339 -------------- Nucleus 10O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 420.265 -11.529 -5.598 -12.498 401.060 3.464 -5.412 3.326 374.522 Paramagnetic contribution to the shielding tensor (ppm): -605.582 52.032 53.950 32.881 -506.459 -35.545 50.008 -37.590 -101.119 Total shielding tensor (ppm): -185.317 40.503 48.352 20.384 -105.399 -32.081 44.596 -34.264 273.403 Diagonalized sT*s matrix: sDSO 395.469 426.655 373.723 iso= 398.616 sPSO -491.402 -628.363 -93.394 iso= -404.386 --------------- --------------- --------------- Total -95.933 -201.709 280.329 iso= -5.771 Orientation: X 0.3731400 -0.9241942 0.0814351 Y 0.9269017 0.3675423 -0.0759331 Z 0.0402461 0.1038160 0.9937819 -------------- Nucleus 11O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 399.848 -0.607 -0.224 1.087 424.971 2.433 -1.103 1.413 392.244 Paramagnetic contribution to the shielding tensor (ppm): -536.991 60.285 53.137 31.484 -758.591 -49.207 49.813 -55.768 -62.645 Total shielding tensor (ppm): -137.143 59.677 52.914 32.571 -333.620 -46.774 48.711 -54.355 329.599 Diagonalized sT*s matrix: sDSO 401.052 392.886 423.125 iso= 405.688 sPSO -531.184 -74.835 -752.209 iso= -452.742 --------------- --------------- --------------- Total -130.132 318.051 -329.084 iso= -47.055 Orientation: X -0.9747157 0.0555332 0.2164378 Y -0.2104043 0.0980028 -0.9726898 Z 0.0752281 0.9936355 0.0838405 -------------- Nucleus 12C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.627 -9.709 -2.312 -7.078 251.794 3.139 -2.989 4.197 232.648 Paramagnetic contribution to the shielding tensor (ppm): -114.195 -12.862 -0.685 -13.595 -87.762 1.549 1.078 4.029 -102.309 Total shielding tensor (ppm): 134.431 -22.572 -2.997 -20.673 164.032 4.688 -1.911 8.226 130.339 Diagonalized sT*s matrix: sDSO 242.284 232.047 258.736 iso= 244.356 sPSO -119.363 -102.619 -82.284 iso= -101.422 --------------- --------------- --------------- Total 122.922 129.428 176.452 iso= 142.934 Orientation: X 0.8706949 -0.1838467 -0.4561696 Y 0.4737154 0.0641266 0.8783402 Z -0.1322273 -0.9808609 0.1429258 -------------- Nucleus 13C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 253.634 4.860 -1.843 14.654 252.734 0.171 -1.029 1.021 231.982 Paramagnetic contribution to the shielding tensor (ppm): -95.346 16.503 3.284 7.174 -114.009 -3.505 2.832 -4.276 -75.589 Total shielding tensor (ppm): 158.288 21.363 1.441 21.828 138.724 -3.335 1.803 -3.256 156.392 Diagonalized sT*s matrix: sDSO 244.255 231.802 262.292 iso= 246.116 sPSO -119.873 -75.005 -90.067 iso= -94.981 --------------- --------------- --------------- Total 124.383 156.797 172.225 iso= 151.135 Orientation: X -0.5368842 0.0847509 -0.8393883 Y 0.8359884 -0.0803909 -0.5428265 Z 0.1134842 0.9931539 0.0276901 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 43.549 1.382 -2.558 4.665 26.600 -0.573 -2.192 0.260 19.077 Paramagnetic contribution to the shielding tensor (ppm): -18.078 0.060 2.210 -4.036 -0.284 1.040 1.946 0.237 1.343 Total shielding tensor (ppm): 25.470 1.442 -0.347 0.629 26.316 0.468 -0.247 0.496 20.420 Diagonalized sT*s matrix: sDSO 18.907 36.056 34.263 iso= 29.742 sPSO 1.445 -11.222 -7.243 iso= -5.673 --------------- --------------- --------------- Total 20.351 24.835 27.020 iso= 24.069 Orientation: X 0.0783322 -0.8354738 -0.5439187 Y -0.0924238 0.5371594 -0.8384018 Z 0.9926338 0.1159449 -0.0351408 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.272 3.781 -8.458 1.710 21.910 -0.469 -10.242 -0.203 29.851 Paramagnetic contribution to the shielding tensor (ppm): -1.230 -2.589 4.452 0.361 4.126 -0.328 4.777 -0.080 0.541 Total shielding tensor (ppm): 29.042 1.192 -4.006 2.071 26.036 -0.797 -5.465 -0.283 30.392 Diagonalized sT*s matrix: sDSO 19.575 22.881 39.577 iso= 27.344 sPSO 4.820 3.443 -4.826 iso= 1.146 --------------- --------------- --------------- Total 24.395 26.324 34.750 iso= 28.490 Orientation: X 0.6813085 -0.3003621 -0.6675337 Y -0.5255738 -0.8354727 -0.1604915 Z 0.5095006 -0.4601825 0.7270772 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.960 2.396 8.071 0.150 22.160 -0.630 9.533 -1.201 26.058 Paramagnetic contribution to the shielding tensor (ppm): -3.023 -1.870 -4.037 1.156 3.847 0.558 -3.920 0.745 2.403 Total shielding tensor (ppm): 30.937 0.526 4.034 1.306 26.007 -0.072 5.613 -0.457 28.461 Diagonalized sT*s matrix: sDSO 19.662 22.948 39.567 iso= 27.393 sPSO 4.694 3.388 -4.854 iso= 1.076 --------------- --------------- --------------- Total 24.356 26.336 34.713 iso= 28.468 Orientation: X -0.5598070 0.2159206 0.7999965 Y 0.4299617 0.9010022 0.0576885 Z 0.7083425 -0.3762623 0.5972249 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.007 0.129 -0.372 4.050 39.058 0.909 -0.216 1.276 23.305 Paramagnetic contribution to the shielding tensor (ppm): 0.108 0.317 -0.269 -4.937 -9.018 -0.139 -0.520 -0.619 -2.256 Total shielding tensor (ppm): 28.116 0.446 -0.641 -0.887 30.040 0.770 -0.736 0.657 21.050 Diagonalized sT*s matrix: sDSO 23.188 28.909 38.273 iso= 30.124 sPSO -2.257 -0.769 -8.139 iso= -3.722 --------------- --------------- --------------- Total 20.931 28.140 30.134 iso= 26.402 Orientation: X 0.0928673 -0.9844481 0.1491225 Y -0.0753666 -0.1562902 -0.9848316 Z 0.9928220 0.0802198 -0.0887087 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.027 1.236 -1.589 -2.580 35.926 -6.240 0.703 -6.684 28.025 Paramagnetic contribution to the shielding tensor (ppm): 1.694 -2.376 0.724 3.172 -5.574 3.048 -1.866 2.969 -5.069 Total shielding tensor (ppm): 26.720 -1.140 -0.865 0.592 30.351 -3.192 -1.163 -3.715 22.956 Diagonalized sT*s matrix: sDSO 24.484 25.289 39.204 iso= 29.659 sPSO -3.093 1.634 -7.490 iso= -2.983 --------------- --------------- --------------- Total 21.390 26.923 31.715 iso= 26.676 Orientation: X 0.1946992 0.9801049 0.0385574 Y 0.3501757 -0.1061746 0.9306470 Z 0.9162255 -0.1676944 -0.3638810 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 21.986 -1.672 -0.320 -3.327 28.411 7.641 -5.396 9.291 34.627 Paramagnetic contribution to the shielding tensor (ppm): 3.662 0.325 -0.677 2.643 -0.274 -3.406 4.547 -4.035 -6.000 Total shielding tensor (ppm): 25.648 -1.347 -0.997 -0.684 28.136 4.235 -0.849 5.257 28.627 Diagonalized sT*s matrix: sDSO 22.927 21.278 40.818 iso= 28.341 sPSO 0.698 4.133 -7.443 iso= -0.871 --------------- --------------- --------------- Total 23.625 25.411 33.375 iso= 27.470 Orientation: X 0.0574471 0.9838209 -0.1696949 Y 0.7228827 0.0762443 0.6867514 Z -0.6885786 0.1621213 0.7068070 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.519 -2.004 -0.729 -3.087 44.486 2.149 -0.783 2.031 23.873 Paramagnetic contribution to the shielding tensor (ppm): -5.159 2.444 0.229 2.618 -15.804 -1.306 0.178 -1.217 -5.055 Total shielding tensor (ppm): 24.360 0.439 -0.500 -0.470 28.681 0.843 -0.605 0.814 18.818 Diagonalized sT*s matrix: sDSO 23.620 29.457 44.800 iso= 32.626 sPSO -4.924 -5.045 -16.049 iso= -8.673 --------------- --------------- --------------- Total 18.696 24.412 28.751 iso= 23.953 Orientation: X 0.0961668 -0.9951079 0.0226329 Y -0.0815619 -0.0305399 -0.9962003 Z 0.9920179 0.0939554 -0.0840998 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 N 70.215 93.554 1 C 26.692 62.460 2 N 112.649 46.062 3 C 20.931 86.308 4 C 66.290 95.648 5 C 27.925 115.033 6 N 72.675 130.242 7 C 37.012 81.549 8 N -5.708 327.414 9 H 27.657 7.769 10 O -5.771 429.150 11 O -47.055 -423.043 12 C 142.934 50.277 13 C 151.135 31.636 14 H 24.069 4.427 15 H 28.490 9.391 16 H 28.468 9.367 17 H 26.402 5.598 18 H 26.676 7.558 19 H 27.470 8.857 20 H 23.953 7.197 NMR shielding tensor and spin rotation calculation done in 47.2 sec Maximum memory used throughout the entire PROP-calculation: 288.5 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_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 ... 2401.219 sec (= 40.020 min) Startup calculation ... 13.749 sec (= 0.229 min) 0.6 % SCF iterations ... 1152.541 sec (= 19.209 min) 48.0 % Property integrals ... 1109.201 sec (= 18.487 min) 46.2 % SCF Response ... 75.850 sec (= 1.264 min) 3.2 % Property calculations ... 49.879 sec (= 0.831 min) 2.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 40 minutes 1 seconds 641 msec