***************** * 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 10:29:45 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 9000 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/1-methylxanthine *********************************** *************************************** 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 1.529724 0.643632 -0.265852 C 1.699643 -0.754039 -0.440578 N 0.536794 -1.514182 -0.307519 C 0.320140 1.339146 0.024482 C -0.792607 0.428692 0.133124 C -0.683245 -0.949243 -0.029665 N -2.132031 0.640651 0.396089 C -2.733905 -0.585532 0.378040 N -1.880869 -1.579441 0.121067 H -3.808961 -0.711549 0.559150 O 2.780461 -1.271040 -0.689946 O 0.291372 2.561178 0.154529 H -2.556850 1.553173 0.567286 C 2.720749 1.479385 -0.393351 H 3.575774 0.816768 -0.607859 H 2.583466 2.215869 -1.209081 H 2.890024 2.045227 0.543429 H 0.637331 -2.522532 -0.434301 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.890759 1.216288 -0.502387 1 C 6.0000 0 12.011 3.211860 -1.424927 -0.832572 2 N 7.0000 0 14.007 1.014394 -2.861389 -0.581127 3 C 6.0000 0 12.011 0.604977 2.530619 0.046264 4 C 6.0000 0 12.011 -1.497810 0.810110 0.251568 5 C 6.0000 0 12.011 -1.291146 -1.793809 -0.056059 6 N 7.0000 0 14.007 -4.028955 1.210655 0.748500 7 C 6.0000 0 12.011 -5.166332 -1.106495 0.714392 8 N 7.0000 0 14.007 -3.554327 -2.984711 0.228783 9 H 1.0000 0 1.008 -7.197893 -1.344633 1.056640 10 O 8.0000 0 15.999 5.254310 -2.401918 -1.303809 11 O 8.0000 0 15.999 0.550613 4.839925 0.292017 12 H 1.0000 0 1.008 -4.831746 2.935072 1.072015 13 C 6.0000 0 12.011 5.141470 2.795632 -0.743326 14 H 1.0000 0 1.008 6.757234 1.543468 -1.148687 15 H 1.0000 0 1.008 4.882043 4.187386 -2.284832 16 H 1.0000 0 1.008 5.461354 3.864919 1.026932 17 H 1.0000 0 1.008 1.204381 -4.766895 -0.820710 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.418762089245 0.00000000 0.00000000 N 2 1 0 1.395614515090 115.15295583 0.00000000 C 1 2 3 1.425176132556 127.40908151 359.94867259 C 4 1 2 1.441851398823 111.23500747 0.05357747 C 3 2 1 1.372899880020 122.38557397 0.09562487 N 5 4 1 1.381352185607 131.74192615 180.08063064 C 7 5 4 1.366053742635 106.67679737 179.88627600 N 8 7 5 1.334751152952 112.91454167 359.95612643 H 8 7 5 1.097463675720 122.17354638 179.96534522 O 2 1 3 1.223781836174 123.16492199 180.01268988 O 4 1 2 1.229268900224 121.77337019 180.05713825 H 7 5 4 1.021017137983 124.92493365 359.84202740 C 1 2 3 1.460575099964 117.08349301 179.87502145 H 14 1 2 1.102788611375 107.78268154 359.60915106 H 14 1 2 1.107551686038 110.10341768 120.37115764 H 14 1 2 1.107424021317 110.07039616 238.81830521 H 3 2 1 1.021249766900 116.35448821 179.70993836 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.681071797862 0.00000000 0.00000000 N 2 1 0 2.637329222046 115.15295583 0.00000000 C 1 2 3 2.693192583132 127.40908151 359.94867259 C 4 1 2 2.724704269587 111.23500747 0.05357747 C 3 2 1 2.594404782531 122.38557397 0.09562487 N 5 4 1 2.610377325291 131.74192615 180.08063064 C 7 5 4 2.581467457798 106.67679737 179.88627600 N 8 7 5 2.522314136014 112.91454167 359.95612643 H 8 7 5 2.073905789037 122.17354638 179.96534522 O 2 1 3 2.312612518036 123.16492199 180.01268988 O 4 1 2 2.322981566369 121.77337019 180.05713825 H 7 5 4 1.929442768827 124.92493365 359.84202740 C 1 2 3 2.760086936957 117.08349301 179.87502145 H 14 1 2 2.083968459106 107.78268154 359.60915106 H 14 1 2 2.092969365774 110.10341768 120.37115764 H 14 1 2 2.092728114414 110.07039616 238.81830521 H 3 2 1 1.929882373772 116.35448821 179.70993836 --------------------- 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 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 --------------------------------- 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 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 --------------------------------- 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 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 ---------------------------------- 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 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 --------------------------------- 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 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 ------------------------------------------------------------------------------ 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 ... 18 Number of basis functions ... 1062 Number of shells ... 306 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 ... 4788 # of shells in Aux-J ... 1068 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4788 # of shells in Aux-JK ... 1068 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4788 # of shells in Aux-C ... 1068 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 306 => 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 ... 46971 Shell pairs after pre-screening ... 35857 Total number of primitive shell pairs ... 118941 Primitive shell pairs kept ... 65747 la=0 lb=0: 2976 shell pairs la=1 lb=0: 7882 shell pairs la=1 lb=1: 5245 shell pairs la=2 lb=0: 4052 shell pairs la=2 lb=1: 5350 shell pairs la=2 lb=2: 1412 shell pairs la=3 lb=0: 1976 shell pairs la=3 lb=1: 2565 shell pairs la=3 lb=2: 1334 shell pairs la=3 lb=3: 335 shell pairs la=4 lb=0: 806 shell pairs la=4 lb=1: 1048 shell pairs la=4 lb=2: 550 shell pairs la=4 lb=3: 264 shell pairs la=4 lb=4: 62 shell pairs Checking whether 4 symmetric matrices of dimension 1062 fit in memory :Max Core in MB = 4096.00 MB in use = 53.88 MB left = 4042.12 MB needed = 17.23 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.8 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.3 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.915874133119 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.221e-05 Time for diagonalization ... 0.541 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.157 sec Total time needed ... 0.717 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 ... 95903 Total number of batches ... 1510 Average number of points per batch ... 63 Average number of grid points per atom ... 5328 Grids setup in 1.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 14.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 366.4 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 .... 4788 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 1062 Nuclear Repulsion ENuc .... 698.9158741331 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 ( 4.0 sec) Making the grid ... done ( 0.5 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 3.6 sec) promolecular density results # of electrons = 85.998763494 EX = -74.970887385 EC = -2.928808240 EX+EC = -77.899695625 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.4 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 9.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 9.9 sec Maximum memory used throughout the entire GUESS-calculation: 220.2 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 -601.7911077154360555 0.00e+00 4.62e-04 4.90e-02 2.98e-01 0.700 62.4 2 -601.9604653701692314 -1.69e-01 3.06e-04 3.81e-02 8.28e-02 0.700 58.4 ***Turning on AO-DIIS*** 3 -602.0063576472441582 -4.59e-02 1.93e-04 2.05e-02 3.64e-02 0.700 58.0 4 -602.0413871852517786 -3.50e-02 4.37e-04 4.89e-02 2.17e-02 0.000 54.8 5 -602.1228283320679111 -8.14e-02 6.79e-05 4.88e-03 9.40e-03 0.000 55.2 6 -602.1236494909703652 -8.21e-04 3.48e-05 2.40e-03 3.39e-03 0.000 50.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -602.1237236814654352 -7.42e-05 1.78e-05 1.61e-03 1.92e-03 48.6 *** Restarting incremental Fock matrix formation *** 8 -602.1237394904499070 -1.58e-05 1.44e-05 9.37e-04 1.45e-04 59.2 9 -602.1237395933708285 -1.03e-07 4.41e-06 3.20e-04 2.02e-04 45.4 10 -602.1237413559879315 -1.76e-06 4.80e-06 2.99e-04 9.48e-05 43.6 11 -602.1237406713689779 6.85e-07 1.14e-06 8.98e-05 1.76e-04 44.9 12 -602.1237417419881695 -1.07e-06 2.42e-06 1.55e-04 5.79e-05 43.0 13 -602.1237419221611162 -1.80e-07 5.78e-07 3.51e-05 8.94e-05 42.8 14 -602.1237417936993097 1.28e-07 1.13e-06 9.01e-05 2.04e-05 42.3 15 -602.1237414277823063 3.66e-07 5.02e-07 3.28e-05 3.51e-05 41.0 16 -602.1237418631269520 -4.35e-07 4.37e-07 4.08e-05 9.02e-06 40.7 17 -602.1237420641602966 -2.01e-07 2.29e-07 2.13e-05 1.42e-05 39.1 18 -602.1237416222897991 4.42e-07 3.44e-07 4.79e-05 1.36e-06 39.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 18 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -602.12374172012801 Eh -16384.61999 eV Components: Nuclear Repulsion : 698.91587413311936 Eh 19018.46782 eV Electronic Energy : -1301.03961585324737 Eh -35403.08781 eV One Electron Energy: -2205.11331097437142 Eh -60004.18375 eV Two Electron Energy: 904.07369512112405 Eh 24601.09594 eV Virial components: Potential Energy : -1201.68465675954758 Eh -32699.50192 eV Kinetic Energy : 599.56091503941946 Eh 16314.88193 eV Virial Ratio : 2.00427450591995 DFT components: N(Alpha) : 43.000031853564 electrons N(Beta) : 43.000031853564 electrons N(Total) : 86.000063707129 electrons E(X) : -76.887523987661 Eh E(C) : -2.942296493481 Eh E(XC) : -79.829820481142 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.4187e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7896e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4408e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9224e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3623e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.7431e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.868366 -513.4343 1 2.0000 -18.865287 -513.3506 2 2.0000 -14.191840 -386.1796 3 2.0000 -14.170169 -385.5899 4 2.0000 -14.164863 -385.4455 5 2.0000 -14.120203 -384.2303 6 2.0000 -10.134304 -275.7684 7 2.0000 -10.109085 -275.0822 8 2.0000 -10.082967 -274.3715 9 2.0000 -10.079091 -274.2660 10 2.0000 -10.043649 -273.3016 11 2.0000 -10.026731 -272.8412 12 2.0000 -1.007625 -27.4189 13 2.0000 -0.983934 -26.7742 14 2.0000 -0.975092 -26.5336 15 2.0000 -0.909172 -24.7398 16 2.0000 -0.875804 -23.8318 17 2.0000 -0.840541 -22.8723 18 2.0000 -0.732486 -19.9319 19 2.0000 -0.675064 -18.3694 20 2.0000 -0.620660 -16.8890 21 2.0000 -0.608955 -16.5705 22 2.0000 -0.595831 -16.2134 23 2.0000 -0.564423 -15.3587 24 2.0000 -0.527976 -14.3670 25 2.0000 -0.482016 -13.1163 26 2.0000 -0.457730 -12.4555 27 2.0000 -0.451096 -12.2750 28 2.0000 -0.428786 -11.6679 29 2.0000 -0.421776 -11.4771 30 2.0000 -0.416732 -11.3398 31 2.0000 -0.395168 -10.7531 32 2.0000 -0.387601 -10.5472 33 2.0000 -0.386241 -10.5102 34 2.0000 -0.358314 -9.7502 35 2.0000 -0.355568 -9.6755 36 2.0000 -0.318581 -8.6690 37 2.0000 -0.280635 -7.6365 38 2.0000 -0.271810 -7.3963 39 2.0000 -0.258495 -7.0340 40 2.0000 -0.247748 -6.7416 41 2.0000 -0.232386 -6.3235 42 2.0000 -0.211979 -5.7682 43 0.0000 -0.075540 -2.0555 44 0.0000 -0.024727 -0.6729 45 0.0000 -0.022235 -0.6050 46 0.0000 -0.017216 -0.4685 47 0.0000 -0.004501 -0.1225 48 0.0000 0.007991 0.2174 49 0.0000 0.018884 0.5139 50 0.0000 0.034156 0.9294 51 0.0000 0.034953 0.9511 52 0.0000 0.052263 1.4222 53 0.0000 0.054506 1.4832 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.261547 1 C : 0.585452 2 N : -0.355450 3 C : 0.471532 4 C : -0.025106 5 C : 0.289285 6 N : -0.249017 7 C : 0.164159 8 N : -0.405141 9 H : 0.122395 10 O : -0.483072 11 O : -0.477510 12 H : 0.251347 13 C : -0.253167 14 H : 0.122459 15 H : 0.137326 16 H : 0.137687 17 H : 0.228369 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.548344 s : 3.548344 pz : 1.497464 p : 3.593270 px : 1.081715 py : 1.014091 dz2 : 0.009186 d : 0.111834 dxz : 0.018855 dyz : 0.019583 dx2y2 : 0.026960 dxy : 0.037251 f0 : 0.001153 f : 0.007519 f+1 : 0.000805 f-1 : 0.000842 f+2 : 0.000612 f-2 : 0.000857 f+3 : 0.001823 f-3 : 0.001426 g0 : 0.000027 g : 0.000580 g+1 : 0.000032 g-1 : 0.000037 g+2 : 0.000041 g-2 : 0.000037 g+3 : 0.000015 g-3 : 0.000091 g+4 : 0.000153 g-4 : 0.000146 1 C s : 3.032361 s : 3.032361 pz : 0.818765 p : 2.179373 px : 0.670351 py : 0.690257 dz2 : 0.016946 d : 0.186066 dxz : 0.054309 dyz : 0.036764 dx2y2 : 0.037434 dxy : 0.040614 f0 : 0.001888 f : 0.015241 f+1 : 0.001166 f-1 : 0.000855 f+2 : 0.002168 f-2 : 0.002422 f+3 : 0.005431 f-3 : 0.001311 g0 : 0.000093 g : 0.001506 g+1 : 0.000132 g-1 : 0.000099 g+2 : 0.000102 g-2 : 0.000110 g+3 : 0.000064 g-3 : 0.000207 g+4 : 0.000381 g-4 : 0.000319 2 N s : 3.477431 s : 3.477431 pz : 1.545649 p : 3.780557 px : 1.062102 py : 1.172806 dz2 : 0.007972 d : 0.090227 dxz : 0.020847 dyz : 0.007321 dx2y2 : 0.038548 dxy : 0.015539 f0 : 0.001097 f : 0.006633 f+1 : 0.001121 f-1 : 0.000877 f+2 : 0.000407 f-2 : 0.000801 f+3 : 0.001196 f-3 : 0.001134 g0 : 0.000026 g : 0.000602 g+1 : 0.000044 g-1 : 0.000019 g+2 : 0.000038 g-2 : 0.000047 g+3 : 0.000017 g-3 : 0.000088 g+4 : 0.000167 g-4 : 0.000156 3 C s : 3.107799 s : 3.107799 pz : 0.810882 p : 2.233916 px : 0.716383 py : 0.706652 dz2 : 0.013854 d : 0.171989 dxz : 0.023225 dyz : 0.052287 dx2y2 : 0.038150 dxy : 0.044472 f0 : 0.001678 f : 0.013421 f+1 : 0.000887 f-1 : 0.001020 f+2 : 0.002059 f-2 : 0.001526 f+3 : 0.004552 f-3 : 0.001699 g0 : 0.000063 g : 0.001343 g+1 : 0.000051 g-1 : 0.000159 g+2 : 0.000086 g-2 : 0.000093 g+3 : 0.000033 g-3 : 0.000197 g+4 : 0.000291 g-4 : 0.000370 4 C s : 3.295546 s : 3.295546 pz : 1.088117 p : 2.639276 px : 0.688141 py : 0.863018 dz2 : 0.008560 d : 0.075790 dxz : 0.037789 dyz : 0.020522 dx2y2 : 0.000254 dxy : 0.008665 f0 : 0.002088 f : 0.013669 f+1 : 0.001460 f-1 : 0.001057 f+2 : 0.001886 f-2 : 0.000939 f+3 : 0.002879 f-3 : 0.003359 g0 : 0.000051 g : 0.000824 g+1 : 0.000066 g-1 : 0.000050 g+2 : 0.000074 g-2 : 0.000036 g+3 : 0.000065 g-3 : 0.000099 g+4 : 0.000186 g-4 : 0.000198 5 C s : 3.119139 s : 3.119139 pz : 0.927407 p : 2.465438 px : 0.709936 py : 0.828094 dz2 : 0.008471 d : 0.110676 dxz : 0.040758 dyz : 0.027508 dx2y2 : -0.001500 dxy : 0.035439 f0 : 0.002079 f : 0.014442 f+1 : 0.001271 f-1 : 0.001016 f+2 : 0.002058 f-2 : 0.001448 f+3 : 0.005054 f-3 : 0.001517 g0 : 0.000064 g : 0.001021 g+1 : 0.000096 g-1 : 0.000066 g+2 : 0.000080 g-2 : 0.000059 g+3 : 0.000032 g-3 : 0.000153 g+4 : 0.000263 g-4 : 0.000208 6 N s : 3.435941 s : 3.435941 pz : 1.461675 p : 3.718037 px : 1.113336 py : 1.143026 dz2 : 0.007187 d : 0.086424 dxz : 0.026197 dyz : 0.010419 dx2y2 : 0.023001 dxy : 0.019621 f0 : 0.001143 f : 0.007955 f+1 : 0.001065 f-1 : 0.001049 f+2 : 0.001003 f-2 : 0.000638 f+3 : 0.001288 f-3 : 0.001769 g0 : 0.000029 g : 0.000660 g+1 : 0.000044 g-1 : 0.000041 g+2 : 0.000050 g-2 : 0.000039 g+3 : 0.000090 g-3 : 0.000016 g+4 : 0.000152 g-4 : 0.000200 7 C s : 3.095692 s : 3.095692 pz : 0.932835 p : 2.602315 px : 0.962146 py : 0.707334 dz2 : 0.006156 d : 0.126088 dxz : 0.014481 dyz : 0.038346 dx2y2 : 0.054244 dxy : 0.012862 f0 : 0.001683 f : 0.010869 f+1 : 0.001238 f-1 : 0.000421 f+2 : 0.000756 f-2 : 0.002098 f+3 : 0.001354 f-3 : 0.003320 g0 : 0.000041 g : 0.000877 g+1 : 0.000049 g-1 : 0.000097 g+2 : 0.000046 g-2 : 0.000074 g+3 : 0.000114 g-3 : 0.000038 g+4 : 0.000205 g-4 : 0.000212 8 N s : 3.632058 s : 3.632058 pz : 1.203444 p : 3.693920 px : 1.041411 py : 1.449066 dz2 : 0.009068 d : 0.070672 dxz : 0.014572 dyz : 0.014105 dx2y2 : 0.011708 dxy : 0.021219 f0 : 0.000985 f : 0.007919 f+1 : 0.000980 f-1 : 0.000698 f+2 : 0.000370 f-2 : 0.001318 f+3 : 0.001704 f-3 : 0.001864 g0 : 0.000040 g : 0.000572 g+1 : 0.000040 g-1 : 0.000050 g+2 : 0.000019 g-2 : 0.000072 g+3 : 0.000043 g-3 : 0.000061 g+4 : 0.000121 g-4 : 0.000126 9 H s : 0.831464 s : 0.831464 pz : 0.016041 p : 0.041638 px : 0.019173 py : 0.006424 dz2 : 0.000599 d : 0.004425 dxz : 0.001203 dyz : 0.000091 dx2y2 : 0.001328 dxy : 0.001205 f0 : 0.000004 f : 0.000078 f+1 : 0.000024 f-1 : 0.000000 f+2 : 0.000005 f-2 : 0.000000 f+3 : 0.000044 f-3 : 0.000000 10 O s : 3.773140 s : 3.773140 pz : 1.480071 p : 4.660407 px : 1.465580 py : 1.714756 dz2 : 0.005969 d : 0.044739 dxz : 0.012099 dyz : 0.003510 dx2y2 : 0.010574 dxy : 0.012587 f0 : 0.000439 f : 0.004410 f+1 : 0.000672 f-1 : 0.000190 f+2 : 0.000412 f-2 : 0.000571 f+3 : 0.000841 f-3 : 0.001284 g0 : 0.000031 g : 0.000376 g+1 : 0.000050 g-1 : 0.000013 g+2 : 0.000026 g-2 : 0.000037 g+3 : 0.000015 g-3 : 0.000058 g+4 : 0.000058 g-4 : 0.000088 11 O s : 3.787203 s : 3.787203 pz : 1.460902 p : 4.641448 px : 1.794788 py : 1.385757 dz2 : 0.005545 d : 0.044223 dxz : 0.000589 dyz : 0.014510 dx2y2 : 0.014980 dxy : 0.008600 f0 : 0.000404 f : 0.004273 f+1 : 0.000049 f-1 : 0.000768 f+2 : 0.000799 f-2 : 0.000049 f+3 : 0.000879 f-3 : 0.001326 g0 : 0.000027 g : 0.000363 g+1 : 0.000001 g-1 : 0.000061 g+2 : 0.000056 g-2 : 0.000008 g+3 : 0.000004 g-3 : 0.000051 g+4 : 0.000094 g-4 : 0.000061 12 H s : 0.683025 s : 0.683025 pz : 0.025712 p : 0.059821 px : 0.014055 py : 0.020054 dz2 : 0.000598 d : 0.005655 dxz : 0.000438 dyz : 0.001884 dx2y2 : 0.001446 dxy : 0.001288 f0 : 0.000016 f : 0.000152 f+1 : 0.000008 f-1 : 0.000039 f+2 : 0.000009 f-2 : 0.000012 f+3 : 0.000069 f-3 : -0.000001 13 C s : 3.244555 s : 3.244555 pz : 1.064526 p : 2.901822 px : 0.872398 py : 0.964898 dz2 : 0.013934 d : 0.099965 dxz : 0.015909 dyz : 0.032282 dx2y2 : 0.011676 dxy : 0.026164 f0 : 0.000829 f : 0.006336 f+1 : 0.000801 f-1 : 0.000507 f+2 : 0.000844 f-2 : 0.001122 f+3 : 0.001456 f-3 : 0.000777 g0 : 0.000041 g : 0.000489 g+1 : 0.000036 g-1 : 0.000074 g+2 : 0.000040 g-2 : 0.000071 g+3 : 0.000015 g-3 : 0.000057 g+4 : 0.000078 g-4 : 0.000078 14 H s : 0.824237 s : 0.824237 pz : 0.015369 p : 0.047422 px : 0.013985 py : 0.018068 dz2 : 0.000602 d : 0.005787 dxz : 0.001035 dyz : 0.000910 dx2y2 : 0.001716 dxy : 0.001523 f0 : 0.000007 f : 0.000095 f+1 : 0.000013 f-1 : 0.000010 f+2 : 0.000001 f-2 : 0.000012 f+3 : 0.000010 f-3 : 0.000041 15 H s : 0.819698 s : 0.819698 pz : 0.014323 p : 0.037895 px : 0.011393 py : 0.012178 dz2 : 0.001570 d : 0.004991 dxz : 0.000706 dyz : 0.001123 dx2y2 : 0.000592 dxy : 0.001000 f0 : 0.000003 f : 0.000090 f+1 : 0.000001 f-1 : 0.000042 f+2 : 0.000032 f-2 : 0.000005 f+3 : 0.000003 f-3 : 0.000004 16 H s : 0.819368 s : 0.819368 pz : 0.012377 p : 0.037867 px : 0.012969 py : 0.012521 dz2 : 0.001489 d : 0.004988 dxz : 0.001065 dyz : 0.001254 dx2y2 : 0.000398 dxy : 0.000783 f0 : 0.000005 f : 0.000090 f+1 : 0.000004 f-1 : 0.000056 f+2 : 0.000013 f-2 : 0.000008 f+3 : 0.000002 f-3 : 0.000001 17 H s : 0.701489 s : 0.701489 pz : 0.026202 p : 0.063640 px : 0.012291 py : 0.025147 dz2 : 0.000571 d : 0.006340 dxz : 0.000144 dyz : 0.002553 dx2y2 : 0.001289 dxy : 0.001783 f0 : 0.000014 f : 0.000163 f+1 : 0.000001 f-1 : 0.000052 f+2 : 0.000019 f-2 : 0.000001 f+3 : 0.000007 f-3 : 0.000069 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.226860 1 C : -0.566100 2 N : 0.442413 3 C : -0.509113 4 C : -0.126753 5 C : -0.289010 6 N : 0.443478 7 C : -0.080825 8 N : 0.230864 9 H : -0.065504 10 O : 0.246535 11 O : 0.238960 12 H : -0.120554 13 C : 0.213721 14 H : -0.065973 15 H : -0.047463 16 H : -0.047660 17 H : -0.123874 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.724184 s : 2.724184 pz : 1.230696 p : 3.457576 px : 1.112253 py : 1.114626 dz2 : 0.051434 d : 0.543037 dxz : 0.078130 dyz : 0.082010 dx2y2 : 0.174280 dxy : 0.157183 f0 : 0.004102 f : 0.045659 f+1 : 0.003184 f-1 : 0.003703 f+2 : 0.004593 f-2 : 0.006768 f+3 : 0.016530 f-3 : 0.006779 g0 : 0.000159 g : 0.002684 g+1 : 0.000248 g-1 : 0.000303 g+2 : 0.000262 g-2 : 0.000285 g+3 : 0.000163 g-3 : 0.000272 g+4 : 0.000498 g-4 : 0.000492 1 C s : 2.532159 s : 2.532159 pz : 0.747102 p : 2.599687 px : 0.962122 py : 0.890464 dz2 : 0.109758 d : 1.228090 dxz : 0.216475 dyz : 0.167059 dx2y2 : 0.376406 dxy : 0.358393 f0 : 0.010404 f : 0.191507 f+1 : 0.015156 f-1 : 0.011062 f+2 : 0.024809 f-2 : 0.028053 f+3 : 0.065494 f-3 : 0.036528 g0 : 0.001279 g : 0.014656 g+1 : 0.001903 g-1 : 0.001261 g+2 : 0.001504 g-2 : 0.001589 g+3 : 0.000735 g-3 : 0.001271 g+4 : 0.002853 g-4 : 0.002261 2 N s : 2.669120 s : 2.669120 pz : 1.212398 p : 3.417087 px : 1.107098 py : 1.097592 dz2 : 0.042717 d : 0.429520 dxz : 0.086487 dyz : 0.026465 dx2y2 : 0.151053 dxy : 0.122798 f0 : 0.003309 f : 0.039224 f+1 : 0.004097 f-1 : 0.003231 f+2 : 0.003024 f-2 : 0.006121 f+3 : 0.012062 f-3 : 0.007379 g0 : 0.000195 g : 0.002635 g+1 : 0.000317 g-1 : 0.000180 g+2 : 0.000363 g-2 : 0.000294 g+3 : 0.000120 g-3 : 0.000315 g+4 : 0.000553 g-4 : 0.000297 3 C s : 2.545938 s : 2.545938 pz : 0.735932 p : 2.639435 px : 0.894846 py : 1.008657 dz2 : 0.096879 d : 1.145261 dxz : 0.115515 dyz : 0.229997 dx2y2 : 0.291477 dxy : 0.411394 f0 : 0.009297 f : 0.165392 f+1 : 0.007938 f-1 : 0.015796 f+2 : 0.026047 f-2 : 0.015683 f+3 : 0.058816 f-3 : 0.031815 g0 : 0.000841 g : 0.013088 g+1 : 0.000589 g-1 : 0.002312 g+2 : 0.001345 g-2 : 0.001343 g+3 : 0.000330 g-3 : 0.001158 g+4 : 0.002109 g-4 : 0.003061 4 C s : 2.525220 s : 2.525220 pz : 0.879609 p : 2.748284 px : 0.889489 py : 0.979186 dz2 : 0.078835 d : 0.744159 dxz : 0.132364 dyz : 0.092115 dx2y2 : 0.230703 dxy : 0.210142 f0 : 0.007066 f : 0.103068 f+1 : 0.010263 f-1 : 0.005859 f+2 : 0.019880 f-2 : 0.007163 f+3 : 0.029509 f-3 : 0.023329 g0 : 0.000463 g : 0.006021 g+1 : 0.000729 g-1 : 0.000426 g+2 : 0.000776 g-2 : 0.000398 g+3 : 0.000532 g-3 : 0.000367 g+4 : 0.001064 g-4 : 0.001265 5 C s : 2.518746 s : 2.518746 pz : 0.792853 p : 2.670279 px : 0.912172 py : 0.965254 dz2 : 0.091803 d : 0.957291 dxz : 0.177366 dyz : 0.132064 dx2y2 : 0.269678 dxy : 0.286380 f0 : 0.007770 f : 0.134550 f+1 : 0.012660 f-1 : 0.007426 f+2 : 0.020587 f-2 : 0.016602 f+3 : 0.046452 f-3 : 0.023053 g0 : 0.000635 g : 0.008145 g+1 : 0.001096 g-1 : 0.000665 g+2 : 0.000900 g-2 : 0.000846 g+3 : 0.000362 g-3 : 0.000668 g+4 : 0.001656 g-4 : 0.001317 6 N s : 2.667694 s : 2.667694 pz : 1.153443 p : 3.360258 px : 1.090744 py : 1.116071 dz2 : 0.041440 d : 0.478945 dxz : 0.097740 dyz : 0.047841 dx2y2 : 0.139227 dxy : 0.152696 f0 : 0.002718 f : 0.046674 f+1 : 0.003818 f-1 : 0.003506 f+2 : 0.008056 f-2 : 0.005166 f+3 : 0.007674 f-3 : 0.015736 g0 : 0.000162 g : 0.002952 g+1 : 0.000339 g-1 : 0.000324 g+2 : 0.000412 g-2 : 0.000286 g+3 : 0.000204 g-3 : 0.000165 g+4 : 0.000546 g-4 : 0.000514 7 C s : 2.549552 s : 2.549552 pz : 0.780569 p : 2.642915 px : 0.966571 py : 0.895776 dz2 : 0.067473 d : 0.765729 dxz : 0.053240 dyz : 0.161751 dx2y2 : 0.288389 dxy : 0.194876 f0 : 0.006786 f : 0.115404 f+1 : 0.007498 f-1 : 0.008951 f+2 : 0.007139 f-2 : 0.023134 f+3 : 0.028504 f-3 : 0.033392 g0 : 0.000466 g : 0.007224 g+1 : 0.000441 g-1 : 0.001201 g+2 : 0.000643 g-2 : 0.000996 g+3 : 0.000585 g-3 : 0.000282 g+4 : 0.001212 g-4 : 0.001400 8 N s : 2.880747 s : 2.880747 pz : 1.045776 p : 3.480097 px : 1.093168 py : 1.341153 dz2 : 0.037966 d : 0.358939 dxz : 0.078296 dyz : 0.028176 dx2y2 : 0.100040 dxy : 0.114460 f0 : 0.002780 f : 0.046725 f+1 : 0.003228 f-1 : 0.003158 f+2 : 0.002497 f-2 : 0.009480 f+3 : 0.013745 f-3 : 0.011836 g0 : 0.000202 g : 0.002629 g+1 : 0.000334 g-1 : 0.000141 g+2 : 0.000135 g-2 : 0.000300 g+3 : 0.000216 g-3 : 0.000210 g+4 : 0.000544 g-4 : 0.000548 9 H s : 0.787825 s : 0.787825 pz : 0.065172 p : 0.216240 px : 0.111836 py : 0.039232 dz2 : 0.006183 d : 0.059774 dxz : 0.019190 dyz : 0.000928 dx2y2 : 0.016850 dxy : 0.016624 f0 : 0.000183 f : 0.001666 f+1 : 0.000258 f-1 : 0.000026 f+2 : 0.000338 f-2 : 0.000061 f+3 : 0.000390 f-3 : 0.000411 10 O s : 3.235404 s : 3.235404 pz : 1.348913 p : 4.346232 px : 1.472445 py : 1.524875 dz2 : 0.017892 d : 0.151038 dxz : 0.032694 dyz : 0.009008 dx2y2 : 0.045732 dxy : 0.045712 f0 : 0.001661 f : 0.018923 f+1 : 0.002507 f-1 : 0.000776 f+2 : 0.001756 f-2 : 0.002311 f+3 : 0.005379 f-3 : 0.004533 g0 : 0.000126 g : 0.001867 g+1 : 0.000198 g-1 : 0.000055 g+2 : 0.000118 g-2 : 0.000159 g+3 : 0.000111 g-3 : 0.000251 g+4 : 0.000461 g-4 : 0.000387 11 O s : 3.240242 s : 3.240242 pz : 1.324396 p : 4.349376 px : 1.553567 py : 1.471413 dz2 : 0.016379 d : 0.150831 dxz : 0.001513 dyz : 0.036328 dx2y2 : 0.047073 dxy : 0.049537 f0 : 0.001623 f : 0.018777 f+1 : 0.000357 f-1 : 0.002716 f+2 : 0.003029 f-2 : 0.000286 f+3 : 0.006202 f-3 : 0.004563 g0 : 0.000099 g : 0.001815 g+1 : 0.000006 g-1 : 0.000247 g+2 : 0.000209 g-2 : 0.000067 g+3 : 0.000043 g-3 : 0.000214 g+4 : 0.000386 g-4 : 0.000544 12 H s : 0.677361 s : 0.677361 pz : 0.104823 p : 0.323778 px : 0.078106 py : 0.140849 dz2 : 0.011241 d : 0.114339 dxz : 0.007742 dyz : 0.034568 dx2y2 : 0.030492 dxy : 0.030295 f0 : 0.000622 f : 0.005077 f+1 : 0.000205 f-1 : 0.000678 f+2 : 0.000570 f-2 : 0.000707 f+3 : 0.001021 f-3 : 0.001274 13 C s : 2.488090 s : 2.488090 pz : 0.964741 p : 2.729035 px : 0.850111 py : 0.914184 dz2 : 0.073959 d : 0.497391 dxz : 0.065643 dyz : 0.131936 dx2y2 : 0.083970 dxy : 0.141883 f0 : 0.006903 f : 0.069234 f+1 : 0.008715 f-1 : 0.009094 f+2 : 0.008017 f-2 : 0.009658 f+3 : 0.011899 f-3 : 0.014948 g0 : 0.000158 g : 0.002529 g+1 : 0.000344 g-1 : 0.000152 g+2 : 0.000263 g-2 : 0.000243 g+3 : 0.000056 g-3 : 0.000364 g+4 : 0.000481 g-4 : 0.000467 14 H s : 0.741789 s : 0.741789 pz : 0.068219 p : 0.257352 px : 0.083585 py : 0.105548 dz2 : 0.006843 d : 0.065167 dxz : 0.012801 dyz : 0.010057 dx2y2 : 0.019200 dxy : 0.016265 f0 : 0.000185 f : 0.001665 f+1 : 0.000187 f-1 : 0.000128 f+2 : 0.000062 f-2 : 0.000354 f+3 : 0.000428 f-3 : 0.000321 15 H s : 0.754685 s : 0.754685 pz : 0.092923 p : 0.228540 px : 0.053576 py : 0.082041 dz2 : 0.020007 d : 0.062610 dxz : 0.009242 dyz : 0.015172 dx2y2 : 0.007497 dxy : 0.010692 f0 : 0.000356 f : 0.001627 f+1 : 0.000069 f-1 : 0.000408 f+2 : 0.000282 f-2 : 0.000302 f+3 : 0.000138 f-3 : 0.000072 16 H s : 0.754554 s : 0.754554 pz : 0.102202 p : 0.228823 px : 0.054151 py : 0.072470 dz2 : 0.019934 d : 0.062654 dxz : 0.013578 dyz : 0.016952 dx2y2 : 0.005115 dxy : 0.007075 f0 : 0.000421 f : 0.001628 f+1 : 0.000209 f-1 : 0.000369 f+2 : 0.000236 f-2 : 0.000300 f+3 : 0.000057 f-3 : 0.000037 17 H s : 0.671692 s : 0.671692 pz : 0.106143 p : 0.327998 px : 0.061371 py : 0.160484 dz2 : 0.010701 d : 0.118978 dxz : 0.001073 dyz : 0.044044 dx2y2 : 0.030125 dxy : 0.033036 f0 : 0.000710 f : 0.005206 f+1 : 0.000083 f-1 : 0.000735 f+2 : 0.001238 f-2 : 0.000100 f+3 : 0.001286 f-3 : 0.001055 ***************************** * 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 7.2615 7.0000 -0.2615 3.2295 3.2295 0.0000 1 C 5.4145 6.0000 0.5855 4.0385 4.0385 0.0000 2 N 7.3554 7.0000 -0.3554 3.1678 3.1678 0.0000 3 C 5.5285 6.0000 0.4715 3.9552 3.9552 -0.0000 4 C 6.0251 6.0000 -0.0251 3.5759 3.5759 -0.0000 5 C 5.7107 6.0000 0.2893 3.9078 3.9078 -0.0000 6 N 7.2490 7.0000 -0.2490 3.2651 3.2651 0.0000 7 C 5.8358 6.0000 0.1642 4.0251 4.0251 -0.0000 8 N 7.4051 7.0000 -0.4051 2.9847 2.9847 0.0000 9 H 0.8776 1.0000 0.1224 1.0188 1.0188 -0.0000 10 O 8.4831 8.0000 -0.4831 2.0838 2.0838 0.0000 11 O 8.4775 8.0000 -0.4775 2.0790 2.0790 -0.0000 12 H 0.7487 1.0000 0.2513 0.9889 0.9889 0.0000 13 C 6.2532 6.0000 -0.2532 3.9604 3.9604 -0.0000 14 H 0.8775 1.0000 0.1225 1.0179 1.0179 0.0000 15 H 0.8627 1.0000 0.1373 0.9922 0.9922 0.0000 16 H 0.8623 1.0000 0.1377 0.9922 0.9922 0.0000 17 H 0.7716 1.0000 0.2284 1.0301 1.0301 -0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.0477 B( 0-N , 3-C ) : 1.0186 B( 0-N , 13-C ) : 1.0249 B( 1-C , 2-N ) : 1.0882 B( 1-C , 10-O ) : 1.8807 B( 2-N , 5-C ) : 1.0649 B( 2-N , 17-H ) : 0.9564 B( 3-C , 4-C ) : 1.0796 B( 3-C , 11-O ) : 1.8636 B( 4-C , 5-C ) : 1.4110 B( 4-C , 6-N ) : 1.0192 B( 5-C , 8-N ) : 1.3351 B( 6-N , 7-C ) : 1.2706 B( 6-N , 12-H ) : 0.9246 B( 7-C , 8-N ) : 1.5442 B( 7-C , 9-H ) : 0.9911 B( 13-C , 14-H ) : 0.9756 B( 13-C , 15-H ) : 0.9544 B( 13-C , 16-H ) : 0.9544 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 15 min 7 sec Total time .... 907.082 sec Sum of individual times .... 870.740 sec ( 96.0%) SCF preparation .... 0.459 sec ( 0.1%) Fock matrix formation .... 852.565 sec ( 94.0%) Startup .... 0.096 sec ( 0.0% of F) Split-RI-J .... 563.534 sec ( 66.1% of F) XC integration .... 322.709 sec ( 37.9% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 23.321 sec ( 7.2% of XC) Density eval. .... 127.876 sec ( 39.6% of XC) XC-Functional eval. .... 2.350 sec ( 0.7% of XC) XC-Potential eval. .... 166.731 sec ( 51.7% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.841 sec ( 0.1%) Total Energy calculation .... 1.137 sec ( 0.1%) Population analysis .... 0.427 sec ( 0.0%) Orbital Transformation .... 1.585 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 7.883 sec ( 0.9%) SOSCF solution .... 5.843 sec ( 0.6%) Finished LeanSCF after 907.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 402.2 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 1062 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 ( 18 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.3595, 0.1164, -0.1579) 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 ( 0.8 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (342.0 sec) DFT XC-terms ... done (418.4 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 43 NV=1019 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.4 sec) Recalculating density on grid ... done ( 9.0 sec) Calculating the xc-kernel ... done ( 0.3 sec) Building VXC[dS/dB_ij] ... done ( 91.6 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done (863.5 sec) Property integrals calculated in 863.8 sec Maximum memory used throughout the entire PROPINT-calculation: 514.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -602.123741720128 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 1062 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 ... 0.359494 0.116394 -0.157859 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 54 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 ... 1062 Dimension of the CPSCF-problem ... 43817 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 = 1.3779e-01 ( 21.6 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.9487e-03 ( 21.2 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.6424e-05 ( 21.0 sec 3/ 3 done) CP-SCF equations solved in 63.7 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 276.8 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 18 Number of basis functions ... 1062 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 ... 0.359494 0.116394 -0.157859 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 ( 18 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 : -602.1237417201280095 Eh Basis : AO X Y Z Electronic contribution: -3.433509804 -2.697313546 0.341137725 Nuclear contribution : 2.069527950 2.846171248 -0.079125447 ----------------------------------------- Total Dipole Moment : -1.363981854 0.148857702 0.262012277 ----------------------------------------- Magnitude (a.u.) : 1.396873490 Magnitude (Debye) : 3.550570243 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.056897 0.029458 0.019481 Rotational constants in MHz : 1705.716645 883.138058 584.037836 Dipole components along the rotational axes: x,y,z [a.u.] : 1.342405 0.386269 0.000177 x,y,z [Debye]: 3.412123 0.981817 0.000449 Dipole moment calculation done in 0.3 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 34.8 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 331.102 1.013 -8.247 -3.424 332.368 4.940 -8.448 4.467 288.675 Paramagnetic contribution to the shielding tensor (ppm): -289.130 -40.700 20.936 -45.709 -297.107 -6.334 20.074 -7.483 -156.225 Total shielding tensor (ppm): 41.972 -39.687 12.689 -49.133 35.261 -1.395 11.626 -3.016 132.450 Diagonalized sT*s matrix: sDSO 330.738 334.738 286.670 iso= 317.382 sPSO -336.622 -254.032 -151.808 iso= -247.487 --------------- --------------- --------------- Total -5.884 80.706 134.861 iso= 69.894 Orientation: X 0.6364951 -0.7509685 0.1758419 Y 0.7704588 0.6295949 -0.1000178 Z -0.0355989 0.1991398 0.9793243 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.583 0.327 -8.578 -3.033 254.712 4.789 -8.824 3.885 217.925 Paramagnetic contribution to the shielding tensor (ppm): -217.879 -49.583 7.609 -42.240 -286.691 -6.809 8.359 -5.292 -150.864 Total shielding tensor (ppm): 44.704 -49.256 -0.969 -45.273 -31.978 -2.020 -0.465 -1.406 67.062 Diagonalized sT*s matrix: sDSO 255.971 219.389 259.860 iso= 245.073 sPSO -307.589 -152.513 -195.331 iso= -218.478 --------------- --------------- --------------- Total -51.618 66.876 64.529 iso= 26.596 Orientation: X -0.5618642 -0.0472757 0.8258775 Y -0.8270821 0.0509469 -0.5597674 Z 0.0156125 0.9975818 0.0677262 -------------- Nucleus 2N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 340.283 -2.376 -5.248 -4.010 326.544 2.258 -5.397 2.212 313.785 Paramagnetic contribution to the shielding tensor (ppm): -207.786 32.430 10.294 32.978 -259.194 -15.494 10.268 -15.475 -173.177 Total shielding tensor (ppm): 132.497 30.054 5.046 28.969 67.349 -13.237 4.871 -13.262 140.608 Diagonalized sT*s matrix: sDSO 331.342 312.577 336.692 iso= 326.871 sPSO -277.674 -169.687 -192.796 iso= -213.386 --------------- --------------- --------------- Total 53.668 142.890 143.896 iso= 113.485 Orientation: X 0.3574979 0.1870038 0.9149999 Y -0.9200190 -0.0978580 0.3794587 Z -0.1605003 0.9774730 -0.1370630 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.751 -0.789 -5.468 0.106 267.115 4.059 -5.486 4.290 228.232 Paramagnetic contribution to the shielding tensor (ppm): -315.375 4.603 30.859 8.560 -217.219 -8.595 31.350 -7.849 -154.043 Total shielding tensor (ppm): -58.624 3.814 25.391 8.667 49.896 -4.536 25.863 -3.559 74.189 Diagonalized sT*s matrix: sDSO 267.640 257.646 226.811 iso= 250.699 sPSO -220.985 -318.081 -147.571 iso= -228.879 --------------- --------------- --------------- Total 46.655 -60.434 79.240 iso= 21.820 Orientation: X -0.0932084 0.9797737 0.1770756 Y 0.9890106 0.1116107 -0.0969591 Z 0.1147615 -0.1660923 0.9794096 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 265.833 2.575 -4.167 4.552 259.694 1.464 -3.871 1.312 242.928 Paramagnetic contribution to the shielding tensor (ppm): -237.311 0.908 23.073 -5.508 -212.648 -9.953 22.296 -10.780 -116.141 Total shielding tensor (ppm): 28.523 3.484 18.906 -0.957 47.046 -8.489 18.425 -9.468 126.787 Diagonalized sT*s matrix: sDSO 265.798 260.636 242.022 iso= 256.152 sPSO -241.058 -214.115 -110.927 iso= -188.700 --------------- --------------- --------------- Total 24.740 46.521 131.095 iso= 67.452 Orientation: X -0.9773019 0.1166791 0.1768246 Y 0.0996362 0.9897405 -0.1024030 Z 0.1869588 0.0824605 0.9789007 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 267.423 -0.904 -5.173 -2.965 253.998 1.646 -5.687 1.813 239.033 Paramagnetic contribution to the shielding tensor (ppm): -294.204 26.858 32.181 -2.090 -241.371 -10.644 29.565 -16.435 -136.811 Total shielding tensor (ppm): -26.782 25.954 27.007 -5.055 12.627 -8.997 23.878 -14.622 102.222 Diagonalized sT*s matrix: sDSO 258.767 263.765 237.921 iso= 253.484 sPSO -255.447 -287.064 -129.875 iso= -224.129 --------------- --------------- --------------- Total 3.320 -23.299 108.046 iso= 29.356 Orientation: X 0.6946631 -0.6970990 0.1774715 Y 0.7175161 0.6890221 -0.1020744 Z -0.0511258 0.1982460 0.9788180 -------------- Nucleus 6N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 332.702 -0.405 -1.822 3.047 331.203 0.479 -1.400 1.045 323.721 Paramagnetic contribution to the shielding tensor (ppm): -275.989 56.770 28.165 56.420 -283.671 -23.891 28.028 -23.766 -160.571 Total shielding tensor (ppm): 56.713 56.365 26.343 59.467 47.533 -23.412 26.628 -22.721 163.151 Diagonalized sT*s matrix: sDSO 330.932 333.372 323.323 iso= 329.209 sPSO -343.803 -223.411 -153.016 iso= -240.077 --------------- --------------- --------------- Total -12.871 109.961 170.307 iso= 89.132 Orientation: X -0.6581624 0.7317963 0.1769081 Y 0.7276414 0.6786183 -0.1000756 Z 0.1932880 -0.0628597 0.9791263 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 258.514 -1.459 -2.425 1.008 268.145 2.126 -2.077 2.565 246.573 Paramagnetic contribution to the shielding tensor (ppm): -266.459 -36.406 19.451 -14.251 -238.887 -7.865 21.596 -3.847 -142.340 Total shielding tensor (ppm): -7.945 -37.865 17.026 -13.242 29.258 -5.739 19.519 -1.282 104.232 Diagonalized sT*s matrix: sDSO 258.971 268.329 245.931 iso= 257.744 sPSO -268.246 -241.403 -138.037 iso= -215.895 --------------- --------------- --------------- Total -9.274 26.926 107.894 iso= 41.848 Orientation: X -0.9831502 0.0475953 0.1764948 Y 0.0299740 0.9944149 -0.1011958 Z 0.1803255 0.0942005 0.9790858 -------------- Nucleus 8N : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 349.010 -3.820 -2.657 -11.970 324.426 0.580 -3.757 -0.517 335.787 Paramagnetic contribution to the shielding tensor (ppm): -522.433 4.322 72.737 34.624 -376.425 -32.351 76.162 -27.045 -136.661 Total shielding tensor (ppm): -173.423 0.502 70.080 22.654 -51.999 -31.771 72.406 -27.563 199.126 Diagonalized sT*s matrix: sDSO 323.206 350.767 335.250 iso= 336.408 sPSO -376.168 -539.137 -120.214 iso= -345.173 --------------- --------------- --------------- Total -52.962 -188.370 215.036 iso= -8.765 Orientation: X -0.0940417 0.9797508 -0.1767615 Y -0.9919486 -0.0770847 0.1004787 Z -0.0848185 -0.1847875 -0.9791115 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 42.107 2.092 -4.513 2.465 25.906 0.853 -4.785 0.842 15.018 Paramagnetic contribution to the shielding tensor (ppm): -15.976 -0.239 3.591 -2.117 -0.740 -0.380 3.714 -0.636 5.189 Total shielding tensor (ppm): 26.131 1.853 -0.922 0.347 25.166 0.473 -1.071 0.206 20.207 Diagonalized sT*s matrix: sDSO 14.117 28.876 40.037 iso= 27.677 sPSO 5.874 -4.278 -13.123 iso= -3.842 --------------- --------------- --------------- Total 19.991 24.598 26.915 iso= 23.835 Orientation: X 0.1771557 -0.5071225 -0.8434706 Y -0.1017730 0.8429923 -0.5282105 Z 0.9789066 0.1794181 0.0977295 -------------- Nucleus 10O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 416.768 -9.682 -8.427 -11.575 403.630 5.025 -8.115 4.448 381.094 Paramagnetic contribution to the shielding tensor (ppm): -555.430 32.954 87.773 46.202 -515.091 -51.957 89.332 -49.979 -115.614 Total shielding tensor (ppm): -138.662 23.272 79.346 34.627 -111.461 -46.932 81.217 -45.531 265.480 Diagonalized sT*s matrix: sDSO 397.720 424.757 379.015 iso= 400.497 sPSO -490.867 -601.150 -94.118 iso= -395.379 --------------- --------------- --------------- Total -93.147 -176.393 284.897 iso= 5.119 Orientation: X 0.5082502 -0.8417603 0.1819926 Y 0.8612034 0.4975582 -0.1037518 Z -0.0032178 0.2094646 0.9778109 -------------- Nucleus 11O : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 394.414 -2.313 -2.118 2.433 425.496 3.142 -1.619 4.745 384.719 Paramagnetic contribution to the shielding tensor (ppm): -528.689 21.644 89.224 21.767 -788.267 -78.780 89.015 -78.801 -73.785 Total shielding tensor (ppm): -134.275 19.331 87.106 24.200 -362.771 -75.638 87.396 -74.056 310.934 Diagonalized sT*s matrix: sDSO 395.342 384.016 425.271 iso= 401.543 sPSO -540.642 -49.692 -800.406 iso= -463.580 --------------- --------------- --------------- Total -145.301 334.323 -375.134 iso= -62.037 Orientation: X 0.9743378 0.1785733 -0.1370308 Y 0.1578666 -0.1081756 0.9815173 Z -0.1604494 0.9779620 0.1335904 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.651 -8.541 -1.997 -6.825 40.441 2.903 -2.028 3.428 23.137 Paramagnetic contribution to the shielding tensor (ppm): -6.662 7.538 0.789 5.874 -13.685 -1.706 0.838 -2.213 -5.912 Total shielding tensor (ppm): 22.989 -1.004 -1.208 -0.952 26.756 1.197 -1.190 1.215 17.226 Diagonalized sT*s matrix: sDSO 22.469 26.551 44.209 iso= 31.076 sPSO -5.585 -3.675 -16.998 iso= -8.753 --------------- --------------- --------------- Total 16.884 22.876 27.211 iso= 22.324 Orientation: X 0.1760989 -0.9488554 0.2620357 Y -0.1020970 -0.2823656 -0.9538584 Z 0.9790635 0.1412203 -0.1465996 -------------- Nucleus 13C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.465 9.978 -4.035 3.177 245.099 0.592 -4.241 -0.331 232.065 Paramagnetic contribution to the shielding tensor (ppm): -99.640 12.705 5.503 17.855 -104.298 -5.476 5.522 -4.797 -81.055 Total shielding tensor (ppm): 156.826 22.682 1.467 21.032 140.801 -4.884 1.282 -5.129 151.011 Diagonalized sT*s matrix: sDSO 243.159 231.270 259.200 iso= 244.543 sPSO -118.534 -79.497 -86.962 iso= -94.997 --------------- --------------- --------------- Total 124.625 151.774 172.239 iso= 149.546 Orientation: X -0.5598021 0.1733078 -0.8102999 Y 0.8081993 -0.1015934 -0.5800798 Z 0.1828535 0.9796138 0.0831950 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 36.608 -0.835 -2.947 -4.984 27.065 1.338 -3.102 0.667 22.513 Paramagnetic contribution to the shielding tensor (ppm): -7.055 -0.384 1.395 4.924 1.500 -0.599 1.692 0.289 -0.802 Total shielding tensor (ppm): 29.553 -1.218 -1.552 -0.059 28.565 0.740 -1.410 0.956 21.711 Diagonalized sT*s matrix: sDSO 21.861 26.705 37.621 iso= 28.729 sPSO -0.492 1.548 -7.413 iso= -2.119 --------------- --------------- --------------- Total 21.368 28.253 30.208 iso= 26.610 Orientation: X 0.1697677 -0.4616589 0.8706607 Y -0.1003327 -0.8869914 -0.4507545 Z 0.9803633 -0.0108322 -0.1969020 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 23.758 2.537 -2.319 5.380 30.364 -8.853 -3.465 -8.818 27.893 Paramagnetic contribution to the shielding tensor (ppm): 3.054 -0.525 0.973 -4.029 -1.086 4.910 1.743 3.266 0.858 Total shielding tensor (ppm): 26.812 2.012 -1.346 1.352 29.278 -3.943 -1.722 -5.552 28.751 Diagonalized sT*s matrix: sDSO 20.198 22.276 39.541 iso= 27.339 sPSO 4.063 3.859 -5.096 iso= 0.942 --------------- --------------- --------------- Total 24.261 26.135 34.446 iso= 28.280 Orientation: X -0.0264096 0.9584447 -0.2840532 Y 0.6804859 -0.1909165 -0.7074530 Z 0.7322851 0.2119777 0.6471661 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.775 4.820 3.544 7.042 27.472 6.402 5.725 7.631 28.339 Paramagnetic contribution to the shielding tensor (ppm): 1.464 -1.421 -1.154 -4.868 0.115 -3.219 -3.166 -3.170 0.663 Total shielding tensor (ppm): 28.239 3.399 2.390 2.175 27.587 3.183 2.559 4.460 29.002 Diagonalized sT*s matrix: sDSO 20.462 22.797 39.327 iso= 27.529 sPSO 3.809 3.366 -4.932 iso= 0.747 --------------- --------------- --------------- Total 24.271 26.162 34.395 iso= 28.276 Orientation: X -0.2482856 -0.8233981 0.5102645 Y 0.8043395 0.1182998 0.5822740 Z -0.5398075 0.5549961 0.6329195 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.860 -2.035 -1.216 -2.999 43.400 2.954 -1.316 2.553 24.041 Paramagnetic contribution to the shielding tensor (ppm): -4.603 2.541 0.230 2.707 -14.870 -1.840 0.241 -1.553 -5.254 Total shielding tensor (ppm): 24.257 0.506 -0.986 -0.292 28.529 1.114 -1.075 1.000 18.787 Diagonalized sT*s matrix: sDSO 23.494 28.998 43.808 iso= 32.100 sPSO -5.007 -4.554 -15.166 iso= -8.242 --------------- --------------- --------------- Total 18.487 24.444 28.642 iso= 23.858 Orientation: X 0.1767075 -0.9842270 0.0084596 Y -0.1045915 -0.0273231 -0.9941399 Z 0.9786905 0.1747872 -0.1077700 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 N 69.894 97.450 1 C 26.596 56.900 2 N 113.485 45.617 3 C 21.820 86.129 4 C 67.452 95.464 5 C 29.356 118.036 6 N 89.132 121.762 7 C 41.848 99.068 8 N -8.765 335.702 9 H 23.835 4.620 10 O 5.119 419.667 11 O -62.037 -469.646 12 H 22.324 7.331 13 C 149.546 34.039 14 H 26.610 5.397 15 H 28.280 9.248 16 H 28.276 9.178 17 H 23.858 7.177 NMR shielding tensor and spin rotation calculation done in 34.9 sec Maximum memory used throughout the entire PROP-calculation: 238.0 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 ... 1901.086 sec (= 31.685 min) Startup calculation ... 14.983 sec (= 0.250 min) 0.8 % SCF iterations ... 917.175 sec (= 15.286 min) 48.2 % Property integrals ... 865.070 sec (= 14.418 min) 45.5 % SCF Response ... 67.501 sec (= 1.125 min) 3.6 % Property calculations ... 36.355 sec (= 0.606 min) 1.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 31 minutes 41 seconds 735 msec