***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Tue Apr 14 12:12:16 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 30721 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/xanthine *********************************** *************************************** 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! ================================================================================ WARNING: Old DensityContainer found on disk! Will remove this file - If you want to keep old densities, please start your calculation with a different basename. 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 1.505777 0.619423 -0.145919 C 1.704646 -0.754115 -0.378771 N 0.533913 -1.514399 -0.311838 C 0.320718 1.342814 0.139977 C -0.801346 0.431476 0.176346 C -0.687989 -0.942091 -0.043179 N -2.147342 0.633908 0.409602 C -2.750368 -0.587953 0.320747 N -1.891594 -1.571856 0.046149 H -3.830493 -0.718699 0.464806 O 2.801666 -1.233915 -0.617028 O 0.316348 2.556327 0.319089 H -2.577580 1.538471 0.608057 H 0.621887 -2.518562 -0.475769 H 2.362966 1.177641 -0.194034 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.845506 1.170540 -0.275747 1 C 6.0000 0 12.011 3.221314 -1.425071 -0.715773 2 N 7.0000 0 14.007 1.008949 -2.861799 -0.589288 3 C 6.0000 0 12.011 0.606069 2.537551 0.264518 4 C 6.0000 0 12.011 -1.514324 0.815371 0.333246 5 C 6.0000 0 12.011 -1.300111 -1.780294 -0.081596 6 N 7.0000 0 14.007 -4.057888 1.197913 0.774036 7 C 6.0000 0 12.011 -5.197442 -1.111070 0.606124 8 N 7.0000 0 14.007 -3.574595 -2.970377 0.087209 9 H 1.0000 0 1.008 -7.238583 -1.358144 0.878356 10 O 8.0000 0 15.999 5.294381 -2.331761 -1.166014 11 O 8.0000 0 15.999 0.597811 4.830758 0.602991 12 H 1.0000 0 1.008 -4.870920 2.907289 1.149061 13 H 1.0000 0 1.008 1.175196 -4.759392 -0.899073 14 H 1.0000 0 1.008 4.465359 2.225419 -0.366671 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.407258174788 0.00000000 0.00000000 N 2 1 0 1.397543396261 113.87059979 0.00000000 C 1 2 3 1.417531620521 130.51161998 359.90079431 C 4 1 2 1.445990067221 109.40039245 0.05570485 C 3 2 1 1.375775636777 121.80720145 0.12028441 N 5 4 1 1.380975129456 131.92752835 180.03105500 C 7 5 4 1.365459582347 106.75504633 179.94622924 N 8 7 5 1.334526866754 112.88808346 0.00000000 H 8 7 5 1.097505137857 122.18774420 179.99585614 O 2 1 3 1.220830585482 122.87929939 180.01002172 O 4 1 2 1.226667846898 122.49813237 180.03898896 H 7 5 4 1.021138259316 124.98331827 359.93457441 H 3 2 1 1.021252235251 117.06883108 179.84739254 H 1 2 3 1.024058284704 113.95246747 179.96027555 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.659332550072 0.00000000 0.00000000 N 2 1 0 2.640974279204 113.87059979 0.00000000 C 1 2 3 2.678746548959 130.51161998 359.90079431 C 4 1 2 2.732525219418 109.40039245 0.05570485 C 3 2 1 2.599839175230 121.80720145 0.12028441 N 5 4 1 2.609664792428 131.92752835 180.03105500 C 7 5 4 2.580344657573 106.75504633 179.94622924 N 8 7 5 2.521890296526 112.88808346 0.00000000 H 8 7 5 2.073984141121 122.18774420 179.99585614 O 2 1 3 2.307035462476 122.87929939 180.01002172 O 4 1 2 2.318066287924 122.49813237 180.03898896 H 7 5 4 1.929671654975 124.98331827 359.93457441 H 3 2 1 1.929887038280 117.06883108 179.84739254 H 1 2 3 1.935189703263 113.95246747 179.96027555 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 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 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type N : 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 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Checking for AutoStart: The File: orca_nmr.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 15 Number of basis functions ... 924 Number of shells ... 264 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 ... 4188 # of shells in Aux-J ... 924 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4188 # of shells in Aux-JK ... 924 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4188 # of shells in Aux-C ... 924 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 264 => 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 ... 34980 Shell pairs after pre-screening ... 27586 Total number of primitive shell pairs ... 88936 Primitive shell pairs kept ... 51413 la=0 lb=0: 2149 shell pairs la=1 lb=0: 5891 shell pairs la=1 lb=1: 4075 shell pairs la=2 lb=0: 3047 shell pairs la=2 lb=1: 4192 shell pairs la=2 lb=2: 1113 shell pairs la=3 lb=0: 1497 shell pairs la=3 lb=1: 2041 shell pairs la=3 lb=2: 1068 shell pairs la=3 lb=3: 274 shell pairs la=4 lb=0: 636 shell pairs la=4 lb=1: 867 shell pairs la=4 lb=2: 457 shell pairs la=4 lb=3: 225 shell pairs la=4 lb=4: 54 shell pairs Checking whether 4 symmetric matrices of dimension 924 fit in memory :Max Core in MB = 4096.00 MB in use = 43.45 MB left = 4052.55 MB needed = 13.04 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.4 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.7 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 592.994351660139 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.382e-05 Time for diagonalization ... 0.189 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.097 sec Total time needed ... 0.287 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 82995 Total number of batches ... 1306 Average number of points per batch ... 63 Average number of grid points per atom ... 5533 Grids setup in 1.1 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 7.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 289.6 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 .... 4188 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 78 Basis Dimension Dim .... 924 Nuclear Repulsion ENuc .... 592.9943516601 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 1 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 1.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca_nmr.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 1.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.5 sec Maximum memory used throughout the entire GUESS-calculation: 193.3 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 1 -562.7922681170040278 0.00e+00 1.13e-06 5.46e-05 2.08e-05 37.0 *** Restarting incremental Fock matrix formation *** 2 -562.7922685080114888 -3.91e-07 3.96e-07 2.54e-05 2.06e-05 36.3 3 -562.7922686037273934 -9.57e-08 2.07e-07 1.43e-05 7.65e-06 24.6 4 -562.7922686475857290 -4.39e-08 1.47e-07 1.17e-05 1.86e-05 23.7 5 -562.7922684585142861 1.89e-07 2.26e-07 1.81e-05 2.55e-06 23.0 6 -562.7922685743775446 -1.16e-07 1.11e-07 8.32e-06 5.58e-06 24.3 7 -562.7922684564349538 1.18e-07 2.55e-07 2.96e-05 1.02e-06 22.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 7 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -562.79226844387642 Eh -15314.35619 eV Components: Nuclear Repulsion : 592.99435166013916 Eh 16136.19666 eV Electronic Energy : -1155.78662010401558 Eh -31450.55285 eV One Electron Energy: -1941.29397409794456 Eh -52825.29462 eV Two Electron Energy: 785.50735399392886 Eh 21374.74177 eV Virial components: Potential Energy : -1123.25581163451807 Eh -30565.34455 eV Kinetic Energy : 560.46354319064164 Eh 15250.98836 eV Virial Ratio : 2.00415499862842 DFT components: N(Alpha) : 39.000045550435 electrons N(Beta) : 39.000045550435 electrons N(Total) : 78.000091100871 electrons E(X) : -70.956249714556 Eh E(C) : -2.681153190729 Eh E(XC) : -73.637402905285 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1794e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.9620e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5471e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 4.0095e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0169e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4613e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.872915 -513.5581 1 2.0000 -18.869035 -513.4525 2 2.0000 -14.195791 -386.2871 3 2.0000 -14.173647 -385.6845 4 2.0000 -14.163736 -385.4148 5 2.0000 -14.123673 -384.3247 6 2.0000 -10.139609 -275.9128 7 2.0000 -10.116893 -275.2947 8 2.0000 -10.086656 -274.4719 9 2.0000 -10.084342 -274.4089 10 2.0000 -10.048438 -273.4319 11 2.0000 -1.010845 -27.5065 12 2.0000 -0.987754 -26.8782 13 2.0000 -0.979033 -26.6408 14 2.0000 -0.913759 -24.8646 15 2.0000 -0.871979 -23.7277 16 2.0000 -0.842679 -22.9305 17 2.0000 -0.733671 -19.9642 18 2.0000 -0.639599 -17.4044 19 2.0000 -0.626040 -17.0354 20 2.0000 -0.599222 -16.3057 21 2.0000 -0.584020 -15.8920 22 2.0000 -0.533146 -14.5076 23 2.0000 -0.495951 -13.4955 24 2.0000 -0.461965 -12.5707 25 2.0000 -0.456066 -12.4102 26 2.0000 -0.441485 -12.0134 27 2.0000 -0.425015 -11.5652 28 2.0000 -0.412098 -11.2137 29 2.0000 -0.399061 -10.8590 30 2.0000 -0.387861 -10.5542 31 2.0000 -0.378223 -10.2920 32 2.0000 -0.323741 -8.8094 33 2.0000 -0.284165 -7.7325 34 2.0000 -0.276973 -7.5368 35 2.0000 -0.263096 -7.1592 36 2.0000 -0.262374 -7.1396 37 2.0000 -0.236560 -6.4371 38 2.0000 -0.216220 -5.8836 39 0.0000 -0.079849 -2.1728 40 0.0000 -0.028260 -0.7690 41 0.0000 -0.024388 -0.6636 42 0.0000 -0.020970 -0.5706 43 0.0000 -0.008107 -0.2206 44 0.0000 0.012053 0.3280 45 0.0000 0.016082 0.4376 46 0.0000 0.031899 0.8680 47 0.0000 0.035901 0.9769 48 0.0000 0.054774 1.4905 49 0.0000 0.064360 1.7513 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.361934 1 C : 0.584198 2 N : -0.359591 3 C : 0.488138 4 C : -0.062765 5 C : 0.310199 6 N : -0.238419 7 C : 0.173806 8 N : -0.401913 9 H : 0.114969 10 O : -0.464908 11 O : -0.478191 12 H : 0.251872 13 H : 0.227588 14 H : 0.216948 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.499597 s : 3.499597 pz : 1.539906 p : 3.775742 px : 1.151141 py : 1.084694 dz2 : 0.008235 d : 0.079969 dxz : 0.009832 dyz : 0.013851 dx2y2 : 0.014339 dxy : 0.033712 f0 : 0.000986 f : 0.006095 f+1 : 0.000885 f-1 : 0.000987 f+2 : 0.000642 f-2 : 0.000499 f+3 : 0.001080 f-3 : 0.001016 g0 : 0.000024 g : 0.000531 g+1 : 0.000018 g-1 : 0.000030 g+2 : 0.000039 g-2 : 0.000040 g+3 : 0.000014 g-3 : 0.000079 g+4 : 0.000144 g-4 : 0.000143 1 C s : 3.005009 s : 3.005009 pz : 0.814791 p : 2.210304 px : 0.690094 py : 0.705420 dz2 : 0.017333 d : 0.184338 dxz : 0.057270 dyz : 0.035199 dx2y2 : 0.035745 dxy : 0.038792 f0 : 0.001885 f : 0.014642 f+1 : 0.001126 f-1 : 0.000876 f+2 : 0.002172 f-2 : 0.002367 f+3 : 0.004763 f-3 : 0.001451 g0 : 0.000091 g : 0.001508 g+1 : 0.000144 g-1 : 0.000091 g+2 : 0.000108 g-2 : 0.000103 g+3 : 0.000068 g-3 : 0.000204 g+4 : 0.000383 g-4 : 0.000317 2 N s : 3.476326 s : 3.476326 pz : 1.546437 p : 3.785970 px : 1.060265 py : 1.179268 dz2 : 0.008032 d : 0.090118 dxz : 0.020420 dyz : 0.007373 dx2y2 : 0.038458 dxy : 0.015835 f0 : 0.001125 f : 0.006579 f+1 : 0.001090 f-1 : 0.000862 f+2 : 0.000399 f-2 : 0.000772 f+3 : 0.001176 f-3 : 0.001154 g0 : 0.000025 g : 0.000597 g+1 : 0.000044 g-1 : 0.000021 g+2 : 0.000036 g-2 : 0.000046 g+3 : 0.000015 g-3 : 0.000089 g+4 : 0.000166 g-4 : 0.000156 3 C s : 3.070670 s : 3.070670 pz : 0.798858 p : 2.259792 px : 0.750269 py : 0.710665 dz2 : 0.014279 d : 0.166971 dxz : 0.023528 dyz : 0.052991 dx2y2 : 0.038005 dxy : 0.038168 f0 : 0.001606 f : 0.013078 f+1 : 0.000880 f-1 : 0.001194 f+2 : 0.001988 f-2 : 0.001571 f+3 : 0.004179 f-3 : 0.001660 g0 : 0.000073 g : 0.001350 g+1 : 0.000053 g-1 : 0.000144 g+2 : 0.000096 g-2 : 0.000086 g+3 : 0.000042 g-3 : 0.000197 g+4 : 0.000292 g-4 : 0.000367 4 C s : 3.307895 s : 3.307895 pz : 1.092547 p : 2.660252 px : 0.702351 py : 0.865354 dz2 : 0.008871 d : 0.080163 dxz : 0.038925 dyz : 0.019773 dx2y2 : 0.002544 dxy : 0.010050 f0 : 0.002128 f : 0.013636 f+1 : 0.001351 f-1 : 0.001112 f+2 : 0.001911 f-2 : 0.000919 f+3 : 0.002833 f-3 : 0.003383 g0 : 0.000049 g : 0.000818 g+1 : 0.000072 g-1 : 0.000046 g+2 : 0.000072 g-2 : 0.000035 g+3 : 0.000068 g-3 : 0.000095 g+4 : 0.000184 g-4 : 0.000197 5 C s : 3.107921 s : 3.107921 pz : 0.927135 p : 2.456241 px : 0.710519 py : 0.818587 dz2 : 0.007903 d : 0.110207 dxz : 0.042999 dyz : 0.026773 dx2y2 : -0.001733 dxy : 0.034265 f0 : 0.002129 f : 0.014416 f+1 : 0.001148 f-1 : 0.001063 f+2 : 0.002018 f-2 : 0.001508 f+3 : 0.005069 f-3 : 0.001481 g0 : 0.000060 g : 0.001016 g+1 : 0.000104 g-1 : 0.000062 g+2 : 0.000079 g-2 : 0.000058 g+3 : 0.000030 g-3 : 0.000153 g+4 : 0.000264 g-4 : 0.000207 6 N s : 3.428427 s : 3.428427 pz : 1.459735 p : 3.714019 px : 1.107637 py : 1.146647 dz2 : 0.006580 d : 0.087351 dxz : 0.026882 dyz : 0.010743 dx2y2 : 0.022386 dxy : 0.020761 f0 : 0.001153 f : 0.007960 f+1 : 0.001062 f-1 : 0.001045 f+2 : 0.001019 f-2 : 0.000622 f+3 : 0.001281 f-3 : 0.001779 g0 : 0.000028 g : 0.000662 g+1 : 0.000047 g-1 : 0.000040 g+2 : 0.000051 g-2 : 0.000038 g+3 : 0.000093 g-3 : 0.000014 g+4 : 0.000153 g-4 : 0.000198 7 C s : 3.095145 s : 3.095145 pz : 0.927397 p : 2.593610 px : 0.957321 py : 0.708892 dz2 : 0.006979 d : 0.125632 dxz : 0.014470 dyz : 0.037887 dx2y2 : 0.053655 dxy : 0.012642 f0 : 0.001619 f : 0.010929 f+1 : 0.001276 f-1 : 0.000463 f+2 : 0.000782 f-2 : 0.002064 f+3 : 0.001465 f-3 : 0.003258 g0 : 0.000047 g : 0.000877 g+1 : 0.000047 g-1 : 0.000091 g+2 : 0.000048 g-2 : 0.000076 g+3 : 0.000112 g-3 : 0.000041 g+4 : 0.000204 g-4 : 0.000211 8 N s : 3.627340 s : 3.627340 pz : 1.205419 p : 3.695117 px : 1.039094 py : 1.450604 dz2 : 0.009186 d : 0.070927 dxz : 0.014863 dyz : 0.013848 dx2y2 : 0.011586 dxy : 0.021444 f0 : 0.000981 f : 0.007955 f+1 : 0.000989 f-1 : 0.000710 f+2 : 0.000359 f-2 : 0.001307 f+3 : 0.001714 f-3 : 0.001894 g0 : 0.000041 g : 0.000574 g+1 : 0.000041 g-1 : 0.000049 g+2 : 0.000019 g-2 : 0.000071 g+3 : 0.000041 g-3 : 0.000062 g+4 : 0.000122 g-4 : 0.000128 9 H s : 0.838740 s : 0.838740 pz : 0.015769 p : 0.041773 px : 0.019482 py : 0.006522 dz2 : 0.000594 d : 0.004439 dxz : 0.001189 dyz : 0.000080 dx2y2 : 0.001358 dxy : 0.001217 f0 : 0.000002 f : 0.000078 f+1 : 0.000027 f-1 : 0.000001 f+2 : 0.000002 f-2 : 0.000000 f+3 : 0.000045 f-3 : 0.000001 10 O s : 3.769003 s : 3.769003 pz : 1.471564 p : 4.646969 px : 1.450975 py : 1.724429 dz2 : 0.005711 d : 0.044201 dxz : 0.012663 dyz : 0.002954 dx2y2 : 0.011020 dxy : 0.011854 f0 : 0.000435 f : 0.004358 f+1 : 0.000690 f-1 : 0.000166 f+2 : 0.000467 f-2 : 0.000510 f+3 : 0.000830 f-3 : 0.001259 g0 : 0.000031 g : 0.000377 g+1 : 0.000053 g-1 : 0.000011 g+2 : 0.000030 g-2 : 0.000035 g+3 : 0.000017 g-3 : 0.000054 g+4 : 0.000055 g-4 : 0.000092 11 O s : 3.786825 s : 3.786825 pz : 1.452206 p : 4.642570 px : 1.805580 py : 1.384784 dz2 : 0.005678 d : 0.044207 dxz : 0.000545 dyz : 0.014568 dx2y2 : 0.014695 dxy : 0.008721 f0 : 0.000411 f : 0.004224 f+1 : 0.000043 f-1 : 0.000781 f+2 : 0.000814 f-2 : 0.000068 f+3 : 0.000801 f-3 : 0.001307 g0 : 0.000028 g : 0.000364 g+1 : 0.000001 g-1 : 0.000061 g+2 : 0.000056 g-2 : 0.000007 g+3 : 0.000006 g-3 : 0.000055 g+4 : 0.000093 g-4 : 0.000057 12 H s : 0.682470 s : 0.682470 pz : 0.025865 p : 0.059782 px : 0.013915 py : 0.020002 dz2 : 0.000661 d : 0.005723 dxz : 0.000463 dyz : 0.001853 dx2y2 : 0.001461 dxy : 0.001285 f0 : 0.000018 f : 0.000153 f+1 : 0.000008 f-1 : 0.000036 f+2 : 0.000010 f-2 : 0.000015 f+3 : 0.000068 f-3 : -0.000003 13 H s : 0.703124 s : 0.703124 pz : 0.026373 p : 0.062786 px : 0.011873 py : 0.024540 dz2 : 0.000622 d : 0.006340 dxz : 0.000145 dyz : 0.002509 dx2y2 : 0.001268 dxy : 0.001796 f0 : 0.000017 f : 0.000163 f+1 : 0.000001 f-1 : 0.000049 f+2 : 0.000023 f-2 : 0.000001 f+3 : 0.000005 f-3 : 0.000068 14 H s : 0.715846 s : 0.715846 pz : 0.024933 p : 0.060510 px : 0.020663 py : 0.014913 dz2 : 0.000439 d : 0.006528 dxz : 0.001908 dyz : 0.000892 dx2y2 : 0.001875 dxy : 0.001413 f0 : 0.000010 f : 0.000168 f+1 : 0.000040 f-1 : 0.000017 f+2 : 0.000003 f-2 : 0.000012 f+3 : 0.000007 f-3 : 0.000078 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.439302 1 C : -0.580118 2 N : 0.441316 3 C : -0.513637 4 C : -0.127814 5 C : -0.286677 6 N : 0.442770 7 C : -0.079634 8 N : 0.231154 9 H : -0.064913 10 O : 0.241402 11 O : 0.233304 12 H : -0.119659 13 H : -0.124650 14 H : -0.132148 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.690625 s : 2.690625 pz : 1.211390 p : 3.426782 px : 1.109834 py : 1.105557 dz2 : 0.046457 d : 0.405494 dxz : 0.037452 dyz : 0.059456 dx2y2 : 0.120339 dxy : 0.141790 f0 : 0.002754 f : 0.035418 f+1 : 0.003313 f-1 : 0.003622 f+2 : 0.004172 f-2 : 0.003512 f+3 : 0.010848 f-3 : 0.007197 g0 : 0.000191 g : 0.002380 g+1 : 0.000161 g-1 : 0.000235 g+2 : 0.000247 g-2 : 0.000356 g+3 : 0.000164 g-3 : 0.000238 g+4 : 0.000376 g-4 : 0.000411 1 C s : 2.537224 s : 2.537224 pz : 0.744422 p : 2.599687 px : 0.973478 py : 0.881788 dz2 : 0.108271 d : 1.238536 dxz : 0.220826 dyz : 0.165997 dx2y2 : 0.377444 dxy : 0.365997 f0 : 0.010454 f : 0.189883 f+1 : 0.015721 f-1 : 0.010329 f+2 : 0.025011 f-2 : 0.027586 f+3 : 0.064387 f-3 : 0.036394 g0 : 0.001261 g : 0.014788 g+1 : 0.002057 g-1 : 0.001170 g+2 : 0.001534 g-2 : 0.001587 g+3 : 0.000760 g-3 : 0.001240 g+4 : 0.002900 g-4 : 0.002277 2 N s : 2.671786 s : 2.671786 pz : 1.213521 p : 3.420505 px : 1.105749 py : 1.101235 dz2 : 0.041491 d : 0.424967 dxz : 0.084514 dyz : 0.026875 dx2y2 : 0.149614 dxy : 0.122473 f0 : 0.003408 f : 0.038827 f+1 : 0.004064 f-1 : 0.003048 f+2 : 0.002948 f-2 : 0.006014 f+3 : 0.012090 f-3 : 0.007253 g0 : 0.000172 g : 0.002599 g+1 : 0.000330 g-1 : 0.000187 g+2 : 0.000350 g-2 : 0.000292 g+3 : 0.000103 g-3 : 0.000322 g+4 : 0.000551 g-4 : 0.000292 3 C s : 2.552870 s : 2.552870 pz : 0.732350 p : 2.632827 px : 0.890571 py : 1.009906 dz2 : 0.097246 d : 1.151648 dxz : 0.122162 dyz : 0.227518 dx2y2 : 0.287335 dxy : 0.417387 f0 : 0.009310 f : 0.163060 f+1 : 0.007618 f-1 : 0.015876 f+2 : 0.025176 f-2 : 0.016824 f+3 : 0.057741 f-3 : 0.030516 g0 : 0.000976 g : 0.013232 g+1 : 0.000635 g-1 : 0.002159 g+2 : 0.001374 g-2 : 0.001289 g+3 : 0.000496 g-3 : 0.001204 g+4 : 0.002104 g-4 : 0.002996 4 C s : 2.528359 s : 2.528359 pz : 0.882798 p : 2.750643 px : 0.891063 py : 0.976782 dz2 : 0.078881 d : 0.740463 dxz : 0.132027 dyz : 0.088993 dx2y2 : 0.230448 dxy : 0.210114 f0 : 0.007151 f : 0.102364 f+1 : 0.010021 f-1 : 0.005880 f+2 : 0.019710 f-2 : 0.006948 f+3 : 0.029145 f-3 : 0.023509 g0 : 0.000456 g : 0.005985 g+1 : 0.000776 g-1 : 0.000385 g+2 : 0.000750 g-2 : 0.000400 g+3 : 0.000536 g-3 : 0.000334 g+4 : 0.001077 g-4 : 0.001271 5 C s : 2.520838 s : 2.520838 pz : 0.792543 p : 2.669121 px : 0.913452 py : 0.963126 dz2 : 0.091598 d : 0.954750 dxz : 0.178278 dyz : 0.129591 dx2y2 : 0.268558 dxy : 0.286726 f0 : 0.007814 f : 0.133893 f+1 : 0.012498 f-1 : 0.007360 f+2 : 0.019855 f-2 : 0.016943 f+3 : 0.046325 f-3 : 0.023097 g0 : 0.000614 g : 0.008075 g+1 : 0.001158 g-1 : 0.000608 g+2 : 0.000882 g-2 : 0.000853 g+3 : 0.000324 g-3 : 0.000646 g+4 : 0.001668 g-4 : 0.001322 6 N s : 2.667971 s : 2.667971 pz : 1.152719 p : 3.360044 px : 1.090982 py : 1.116343 dz2 : 0.039064 d : 0.479578 dxz : 0.100152 dyz : 0.048457 dx2y2 : 0.138624 dxy : 0.153282 f0 : 0.002803 f : 0.046686 f+1 : 0.003847 f-1 : 0.003374 f+2 : 0.008314 f-2 : 0.004977 f+3 : 0.007548 f-3 : 0.015824 g0 : 0.000138 g : 0.002952 g+1 : 0.000373 g-1 : 0.000311 g+2 : 0.000409 g-2 : 0.000289 g+3 : 0.000220 g-3 : 0.000167 g+4 : 0.000536 g-4 : 0.000508 7 C s : 2.549993 s : 2.549993 pz : 0.778377 p : 2.641707 px : 0.969231 py : 0.894098 dz2 : 0.070392 d : 0.765231 dxz : 0.052638 dyz : 0.160164 dx2y2 : 0.288100 dxy : 0.193937 f0 : 0.006641 f : 0.115469 f+1 : 0.008177 f-1 : 0.008481 f+2 : 0.007405 f-2 : 0.023063 f+3 : 0.028704 f-3 : 0.032998 g0 : 0.000545 g : 0.007233 g+1 : 0.000450 g-1 : 0.001129 g+2 : 0.000660 g-2 : 0.000951 g+3 : 0.000592 g-3 : 0.000306 g+4 : 0.001211 g-4 : 0.001388 8 N s : 2.880817 s : 2.880817 pz : 1.047333 p : 3.479437 px : 1.094015 py : 1.338089 dz2 : 0.037122 d : 0.359237 dxz : 0.078981 dyz : 0.027805 dx2y2 : 0.100188 dxy : 0.115141 f0 : 0.002793 f : 0.046727 f+1 : 0.003341 f-1 : 0.003033 f+2 : 0.002492 f-2 : 0.009482 f+3 : 0.013850 f-3 : 0.011736 g0 : 0.000184 g : 0.002628 g+1 : 0.000348 g-1 : 0.000134 g+2 : 0.000134 g-2 : 0.000320 g+3 : 0.000202 g-3 : 0.000216 g+4 : 0.000542 g-4 : 0.000549 9 H s : 0.787717 s : 0.787717 pz : 0.063952 p : 0.215822 px : 0.112393 py : 0.039477 dz2 : 0.005921 d : 0.059709 dxz : 0.019208 dyz : 0.000782 dx2y2 : 0.016996 dxy : 0.016802 f0 : 0.000192 f : 0.001664 f+1 : 0.000239 f-1 : 0.000028 f+2 : 0.000337 f-2 : 0.000052 f+3 : 0.000397 f-3 : 0.000419 10 O s : 3.244562 s : 3.244562 pz : 1.344688 p : 4.348620 px : 1.475078 py : 1.528853 dz2 : 0.016710 d : 0.144677 dxz : 0.032743 dyz : 0.008140 dx2y2 : 0.043664 dxy : 0.043420 f0 : 0.001670 f : 0.018851 f+1 : 0.002566 f-1 : 0.000680 f+2 : 0.001877 f-2 : 0.002099 f+3 : 0.005319 f-3 : 0.004641 g0 : 0.000125 g : 0.001889 g+1 : 0.000209 g-1 : 0.000050 g+2 : 0.000134 g-2 : 0.000148 g+3 : 0.000115 g-3 : 0.000241 g+4 : 0.000471 g-4 : 0.000396 11 O s : 3.249383 s : 3.249383 pz : 1.322733 p : 4.349856 px : 1.558231 py : 1.468893 dz2 : 0.016261 d : 0.147021 dxz : 0.001609 dyz : 0.035782 dx2y2 : 0.044549 dxy : 0.048819 f0 : 0.001595 f : 0.018613 f+1 : 0.000316 f-1 : 0.002776 f+2 : 0.002984 f-2 : 0.000439 f+3 : 0.006003 f-3 : 0.004500 g0 : 0.000107 g : 0.001824 g+1 : 0.000009 g-1 : 0.000239 g+2 : 0.000215 g-2 : 0.000058 g+3 : 0.000064 g-3 : 0.000223 g+4 : 0.000381 g-4 : 0.000527 12 H s : 0.677203 s : 0.677203 pz : 0.105418 p : 0.323125 px : 0.077985 py : 0.139722 dz2 : 0.011930 d : 0.114257 dxz : 0.008207 dyz : 0.033905 dx2y2 : 0.030334 dxy : 0.029880 f0 : 0.000587 f : 0.005073 f+1 : 0.000214 f-1 : 0.000730 f+2 : 0.000560 f-2 : 0.000728 f+3 : 0.001003 f-3 : 0.001250 13 H s : 0.673092 s : 0.673092 pz : 0.107313 p : 0.327557 px : 0.059971 py : 0.160273 dz2 : 0.011494 d : 0.118799 dxz : 0.001280 dyz : 0.043613 dx2y2 : 0.029821 dxy : 0.032590 f0 : 0.000667 f : 0.005201 f+1 : 0.000073 f-1 : 0.000823 f+2 : 0.001223 f-2 : 0.000123 f+3 : 0.001257 f-3 : 0.001034 14 H s : 0.674350 s : 0.674350 pz : 0.101070 p : 0.331848 px : 0.137247 py : 0.093531 dz2 : 0.009863 d : 0.120777 dxz : 0.031185 dyz : 0.013570 dx2y2 : 0.034576 dxy : 0.031582 f0 : 0.000744 f : 0.005172 f+1 : 0.000474 f-1 : 0.000244 f+2 : 0.000211 f-2 : 0.001072 f+3 : 0.001355 f-3 : 0.001073 ***************************** * 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 7.3619 7.0000 -0.3619 3.1375 3.1375 -0.0000 1 C 5.4158 6.0000 0.5842 4.1192 4.1192 0.0000 2 N 7.3596 7.0000 -0.3596 3.1901 3.1901 0.0000 3 C 5.5119 6.0000 0.4881 4.0233 4.0233 0.0000 4 C 6.0628 6.0000 -0.0628 3.6113 3.6113 0.0000 5 C 5.6898 6.0000 0.3102 3.8932 3.8932 0.0000 6 N 7.2384 7.0000 -0.2384 3.2794 3.2794 -0.0000 7 C 5.8262 6.0000 0.1738 4.0286 4.0286 -0.0000 8 N 7.4019 7.0000 -0.4019 2.9973 2.9973 0.0000 9 H 0.8850 1.0000 0.1150 1.0239 1.0239 -0.0000 10 O 8.4649 8.0000 -0.4649 2.0796 2.0796 0.0000 11 O 8.4782 8.0000 -0.4782 2.0742 2.0742 -0.0000 12 H 0.7481 1.0000 0.2519 0.9867 0.9867 -0.0000 13 H 0.7724 1.0000 0.2276 1.0296 1.0296 0.0000 14 H 0.7831 1.0000 0.2169 1.0343 1.0343 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0656 B( 0-N , 3-C ) : 1.0230 B( 0-N , 14-H ) : 0.9583 B( 1-C , 2-N ) : 1.1034 B( 1-C , 10-O ) : 1.9043 B( 2-N , 5-C ) : 1.0566 B( 2-N , 13-H ) : 0.9554 B( 3-C , 4-C ) : 1.1018 B( 3-C , 11-O ) : 1.8703 B( 4-C , 5-C ) : 1.3973 B( 4-C , 6-N ) : 1.0333 B( 5-C , 8-N ) : 1.3406 B( 6-N , 7-C ) : 1.2711 B( 6-N , 12-H ) : 0.9232 B( 7-C , 8-N ) : 1.5497 B( 7-C , 9-H ) : 0.9952 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 34 sec Total time .... 214.220 sec Sum of individual times .... 192.003 sec ( 89.6%) SCF preparation .... 0.245 sec ( 0.1%) Fock matrix formation .... 188.530 sec ( 88.0%) Startup .... 0.024 sec ( 0.0% of F) Split-RI-J .... 134.695 sec ( 71.4% of F) XC integration .... 75.770 sec ( 40.2% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 6.201 sec ( 8.2% of XC) Density eval. .... 32.127 sec ( 42.4% of XC) XC-Functional eval. .... 0.734 sec ( 1.0% of XC) XC-Potential eval. .... 36.304 sec ( 47.9% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.115 sec ( 0.1%) Total Energy calculation .... 0.041 sec ( 0.0%) Population analysis .... 0.251 sec ( 0.1%) Orbital Transformation .... 0.407 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.466 sec ( 0.2%) SOSCF solution .... 1.949 sec ( 0.9%) Finished LeanSCF after 214.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 317.6 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 15 Number of basis functions ... 924 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 ( 15 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.1014, -0.1387, -0.0224) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.5 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (214.4 sec) DFT XC-terms ... done (263.2 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 39 NV= 885 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.2 sec) Recalculating density on grid ... done ( 5.7 sec) Calculating the xc-kernel ... done ( 0.2 sec) Building VXC[dS/dB_ij] ... done ( 55.8 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (540.6 sec) Property integrals calculated in 540.8 sec Maximum memory used throughout the entire PROPINT-calculation: 402.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -562.792268443876 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 15 Number of basis functions ... 924 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 ... -0.101440 -0.138715 -0.022421 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 45 perturbations) Nucleus-orbit perturbations ... 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 ... 924 Dimension of the CPSCF-problem ... 34515 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 = 1.0100e-01 ( 12.9 sec 0/ 3 done) ITERATION 1: ||err||_max = 7.7687e-04 ( 11.6 sec 0/ 3 done) ITERATION 2: ||err||_max = 1.1818e-05 ( 12.6 sec 3/ 3 done) CP-SCF equations solved in 37.1 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 223.3 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 15 Number of basis functions ... 924 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.101440 -0.138715 -0.022421 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... YES ( 15 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 : -562.7922684438764236 Eh Basis : AO X Y Z Electronic contribution: 1.347438228 0.204622811 -0.172474070 Nuclear contribution : -2.972266322 -0.200210072 0.418859993 ----------------------------------------- Total Dipole Moment : -1.624828095 0.004412739 0.246385923 ----------------------------------------- Magnitude (a.u.) : 1.643408602 Magnitude (Debye) : 4.177212697 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.063168 0.036930 0.023305 Rotational constants in MHz : 1893.715292 1107.138332 698.669583 Dipole components along the rotational axes: x,y,z [a.u.] : 1.640457 -0.098452 -0.000715 x,y,z [Debye]: 4.169710 -0.250246 -0.001816 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 19.2 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) : 328.689 -3.046 -4.784 -4.632 332.976 5.454 -4.985 5.177 302.089 Paramagnetic contribution to the shielding tensor (ppm): -275.254 -39.425 6.693 -48.070 -269.282 -3.824 5.367 -5.141 -195.001 Total shielding tensor (ppm): 53.435 -42.472 1.909 -52.702 63.695 1.630 0.382 0.036 107.088 Diagonalized sT*s matrix: sDSO 326.948 336.240 300.567 iso= 321.252 sPSO -316.076 -230.032 -193.429 iso= -246.512 --------------- --------------- --------------- Total 10.872 106.208 107.138 iso= 74.739 Orientation: X -0.7142272 0.6855342 -0.1411467 Y -0.6998944 -0.7010407 0.1367105 Z 0.0052298 -0.1964301 -0.9805039 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 261.663 -1.380 -7.558 -2.099 253.268 6.164 -7.563 5.996 215.828 Paramagnetic contribution to the shielding tensor (ppm): -210.105 -48.757 3.165 -39.481 -289.065 -15.577 4.447 -14.160 -145.490 Total shielding tensor (ppm): 51.558 -50.138 -4.393 -41.580 -35.798 -9.412 -3.116 -8.164 70.338 Diagonalized sT*s matrix: sDSO 254.749 213.831 262.179 iso= 243.586 sPSO -302.285 -142.771 -199.604 iso= -214.887 --------------- --------------- --------------- Total -47.536 71.060 62.575 iso= 28.699 Orientation: X -0.6156279 -0.1233425 0.7783244 Y -0.7876992 0.1252334 -0.6031970 Z -0.0230724 -0.9844304 -0.1742539 -------------- Nucleus 2N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 339.174 -1.772 -4.660 -3.172 325.212 2.712 -4.826 2.695 311.359 Paramagnetic contribution to the shielding tensor (ppm): -210.542 35.436 11.918 30.659 -256.610 -18.029 11.183 -18.937 -171.161 Total shielding tensor (ppm): 128.632 33.664 7.258 27.487 68.603 -15.317 6.357 -16.242 140.197 Diagonalized sT*s matrix: sDSO 330.289 335.232 310.225 iso= 325.248 sPSO -277.857 -193.806 -166.650 iso= -212.771 --------------- --------------- --------------- Total 52.432 141.426 143.574 iso= 112.477 Orientation: X 0.3948917 0.9068465 0.1472753 Y -0.8981516 0.4147917 -0.1458479 Z -0.1933503 -0.0746814 0.9782834 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 253.805 -0.217 -4.732 -0.341 263.265 5.973 -4.732 5.950 224.445 Paramagnetic contribution to the shielding tensor (ppm): -315.597 8.565 27.588 12.423 -205.739 -11.206 28.126 -10.622 -147.895 Total shielding tensor (ppm): -61.791 8.348 22.856 12.081 57.526 -5.233 23.395 -4.672 76.550 Diagonalized sT*s matrix: sDSO 264.256 254.405 222.855 iso= 247.172 sPSO -211.702 -315.457 -142.071 iso= -223.077 --------------- --------------- --------------- Total 52.554 -61.052 80.783 iso= 24.095 Orientation: X -0.0994627 0.9839395 0.1482236 Y 0.9822892 0.1208645 -0.1431768 Z 0.1587923 -0.1313577 0.9785347 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.149 2.591 -3.195 4.302 258.548 1.603 -2.921 1.772 244.392 Paramagnetic contribution to the shielding tensor (ppm): -239.010 -0.317 19.114 -3.703 -211.961 -14.115 18.589 -14.593 -117.631 Total shielding tensor (ppm): 28.139 2.274 15.918 0.599 46.587 -12.513 15.667 -12.821 126.760 Diagonalized sT*s matrix: sDSO 266.352 260.060 243.675 iso= 256.696 sPSO -241.247 -214.700 -112.656 iso= -189.534 --------------- --------------- --------------- Total 25.106 45.360 131.020 iso= 67.162 Orientation: X 0.9732839 0.1754034 0.1481622 Y -0.1541680 0.9774344 -0.1444099 Z -0.1701488 0.1177099 0.9783628 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 265.785 -0.521 -4.388 -2.533 253.928 2.782 -4.751 2.540 238.123 Paramagnetic contribution to the shielding tensor (ppm): -294.914 26.687 28.317 -2.777 -242.306 -15.521 24.062 -20.108 -140.039 Total shielding tensor (ppm): -29.129 26.166 23.929 -5.309 11.621 -12.739 19.311 -17.568 98.084 Diagonalized sT*s matrix: sDSO 257.982 262.805 237.048 iso= 252.612 sPSO -255.124 -288.678 -133.457 iso= -225.753 --------------- --------------- --------------- Total 2.858 -25.873 103.592 iso= 26.859 Orientation: X 0.6864629 -0.7118931 0.1482464 Y 0.7271559 0.6710286 -0.1447926 Z 0.0035992 0.2071930 0.9782935 -------------- Nucleus 6N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 332.507 0.494 -1.529 2.673 329.841 0.784 -1.208 1.189 322.363 Paramagnetic contribution to the shielding tensor (ppm): -278.111 55.392 27.606 56.320 -282.438 -28.099 27.757 -27.943 -158.091 Total shielding tensor (ppm): 54.395 55.886 26.076 58.993 47.404 -27.315 26.549 -26.754 164.272 Diagonalized sT*s matrix: sDSO 329.837 332.876 321.999 iso= 328.237 sPSO -344.402 -224.472 -149.766 iso= -239.547 --------------- --------------- --------------- Total -14.565 108.404 172.232 iso= 88.690 Orientation: X -0.6589107 0.7374226 0.1484741 Y 0.7234687 0.6753074 -0.1433629 Z 0.2059847 -0.0129530 0.9784695 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 258.420 -0.425 -2.435 1.465 266.015 3.216 -2.097 3.517 243.526 Paramagnetic contribution to the shielding tensor (ppm): -268.225 -37.656 14.515 -14.954 -236.769 -12.651 17.785 -9.214 -139.593 Total shielding tensor (ppm): -9.804 -38.082 12.081 -13.489 29.247 -9.434 15.688 -5.698 103.932 Diagonalized sT*s matrix: sDSO 258.774 266.496 242.691 iso= 255.987 sPSO -267.690 -241.350 -135.547 iso= -214.862 --------------- --------------- --------------- Total -8.916 25.146 107.145 iso= 41.125 Orientation: X -0.9866010 0.0689593 0.1478617 Y 0.0475156 0.9884448 -0.1439415 Z 0.1560792 0.1349871 0.9784773 -------------- Nucleus 8N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 348.485 -3.566 -2.619 -9.217 323.249 -0.332 -3.530 -1.156 334.795 Paramagnetic contribution to the shielding tensor (ppm): -527.119 3.097 62.119 30.960 -374.267 -42.225 66.396 -37.926 -134.426 Total shielding tensor (ppm): -178.634 -0.470 59.500 21.743 -51.018 -42.557 62.866 -39.082 200.369 Diagonalized sT*s matrix: sDSO 322.172 349.910 334.447 iso= 335.509 sPSO -377.008 -539.980 -118.824 iso= -345.271 --------------- --------------- --------------- Total -54.836 -190.070 215.623 iso= -9.761 Orientation: X -0.0991037 0.9837662 -0.1496081 Y -0.9865880 -0.0775444 0.1436350 Z -0.1297020 -0.1618363 -0.9782568 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 42.114 2.531 -3.929 2.794 25.241 1.344 -3.932 1.378 14.115 Paramagnetic contribution to the shielding tensor (ppm): -16.053 -0.687 3.288 -2.464 -0.135 -0.651 3.074 -0.909 6.144 Total shielding tensor (ppm): 26.061 1.844 -0.641 0.330 25.106 0.693 -0.857 0.468 20.259 Diagonalized sT*s matrix: sDSO 13.324 28.401 39.746 iso= 27.157 sPSO 6.736 -3.820 -12.960 iso= -3.348 --------------- --------------- --------------- Total 20.059 24.581 26.786 iso= 23.809 Orientation: X 0.1483494 -0.5242136 -0.8385658 Y -0.1444621 0.8273652 -0.5427684 Z 0.9783267 0.2016603 0.0470101 -------------- Nucleus 10O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 416.979 -9.103 -8.185 -9.433 399.334 5.392 -8.135 5.357 374.849 Paramagnetic contribution to the shielding tensor (ppm): -545.996 12.130 69.677 29.569 -499.789 -63.097 72.583 -60.772 -122.156 Total shielding tensor (ppm): -129.017 3.026 61.491 20.136 -100.455 -57.705 64.448 -55.414 252.693 Diagonalized sT*s matrix: sDSO 395.487 422.879 372.796 iso= 397.054 sPSO -493.875 -571.960 -102.106 iso= -389.314 --------------- --------------- --------------- Total -98.388 -149.081 270.690 iso= 7.740 Orientation: X 0.4275798 -0.8911532 0.1517283 Y 0.9014275 0.4077262 -0.1455606 Z 0.0678532 0.1990108 0.9776455 -------------- Nucleus 11O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 394.874 -1.489 -1.959 1.917 420.826 5.128 -1.503 5.743 384.332 Paramagnetic contribution to the shielding tensor (ppm): -536.914 44.020 78.499 8.577 -721.735 -98.166 73.319 -103.620 -88.237 Total shielding tensor (ppm): -142.040 42.532 76.540 10.495 -300.908 -93.038 71.815 -97.876 296.095 Diagonalized sT*s matrix: sDSO 395.974 383.279 420.780 iso= 400.011 sPSO -540.495 -61.916 -744.474 iso= -448.962 --------------- --------------- --------------- Total -144.521 321.362 -323.694 iso= -48.951 Orientation: X 0.9729508 0.1490237 -0.1765184 Y 0.1983796 -0.1474406 0.9689720 Z -0.1183738 0.9777797 0.1730157 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.496 -7.889 -2.321 -7.009 39.077 3.600 -2.243 3.771 22.533 Paramagnetic contribution to the shielding tensor (ppm): -6.611 6.878 1.295 6.011 -12.482 -2.046 1.228 -2.211 -5.051 Total shielding tensor (ppm): 22.885 -1.011 -1.026 -0.997 26.596 1.554 -1.015 1.560 17.483 Diagonalized sT*s matrix: sDSO 21.647 26.380 43.080 iso= 30.369 sPSO -4.549 -3.688 -15.908 iso= -8.048 --------------- --------------- --------------- Total 17.098 22.693 27.172 iso= 22.321 Orientation: X 0.1475286 -0.9530036 0.2646120 Y -0.1447444 -0.2854621 -0.9473966 Z 0.9784091 0.1014670 -0.1800558 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.103 -1.832 -1.170 -2.069 42.686 3.401 -1.202 3.364 22.962 Paramagnetic contribution to the shielding tensor (ppm): -3.947 2.432 0.525 1.723 -14.311 -1.997 0.417 -2.091 -3.354 Total shielding tensor (ppm): 24.157 0.600 -0.645 -0.346 28.375 1.404 -0.785 1.273 19.609 Diagonalized sT*s matrix: sDSO 22.270 28.219 43.263 iso= 31.250 sPSO -2.970 -3.953 -14.688 iso= -7.204 --------------- --------------- --------------- Total 19.300 24.266 28.575 iso= 24.047 Orientation: X 0.1478563 -0.9889990 0.0044265 Y -0.1462195 -0.0262860 -0.9889029 Z 0.9781403 0.1455682 -0.1484975 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 38.592 6.791 -1.274 6.816 32.316 0.184 -1.238 0.203 24.142 Paramagnetic contribution to the shielding tensor (ppm): -12.267 -5.648 0.621 -6.514 -7.318 0.372 0.459 0.227 -3.039 Total shielding tensor (ppm): 26.325 1.143 -0.653 0.302 24.998 0.555 -0.779 0.430 21.103 Diagonalized sT*s matrix: sDSO 23.920 28.605 42.525 iso= 31.683 sPSO -2.999 -3.782 -15.843 iso= -7.541 --------------- --------------- --------------- Total 20.921 24.823 26.682 iso= 24.142 Orientation: X 0.1488967 -0.3589018 -0.9214224 Y -0.1445645 0.9138975 -0.3793316 Z 0.9782284 0.1896862 0.0841918 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 N 74.739 48.598 1 C 28.699 50.813 2 N 112.477 46.645 3 C 24.095 85.033 4 C 67.162 95.787 5 C 26.859 115.100 6 N 88.690 125.313 7 C 41.125 99.030 8 N -9.761 338.076 9 H 23.809 4.466 10 O 7.740 394.425 11 O -48.951 -412.115 12 H 22.321 7.277 13 H 24.047 6.792 14 H 24.142 3.810 NMR shielding tensor and spin rotation calculation done in 19.3 sec Maximum memory used throughout the entire PROP-calculation: 190.9 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_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 ... 823.103 sec (= 13.718 min) Startup calculation ... 7.767 sec (= 0.129 min) 0.9 % SCF iterations ... 215.818 sec (= 3.597 min) 26.2 % Property integrals ... 541.095 sec (= 9.018 min) 65.7 % SCF Response ... 38.848 sec (= 0.647 min) 4.7 % Property calculations ... 19.575 sec (= 0.326 min) 2.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 13 minutes 43 seconds 395 msec