***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.1 - RELEASE - (GIT: $487d211c$) ($2025-11-21 10:33:24 +0100$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED Core in use : Haswell Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Mon Apr 20 11:02:21 2026 * Host name: kseng-Akoya-P5320-E-MD8875-2431 * Process ID: 17626 * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/7-methylxanthine *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %eprnmr | 6> Nuclei = all H {ssall} | 7> end | 8> | 9> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- N 1.492144 0.633965 -0.172402 C 1.694399 -0.749938 -0.325851 N 0.519691 -1.501989 -0.260023 C 0.299834 1.372532 0.029334 C -0.826532 0.469549 0.090559 C -0.708697 -0.914800 -0.058410 N -2.183261 0.695608 0.261678 C -2.775851 -0.534745 0.209720 N -1.913774 -1.536828 0.014788 H 2.350254 1.189629 -0.230906 O 2.797852 -1.242797 -0.501434 O 0.299506 2.598192 0.123719 C -2.810243 1.984654 0.502482 H -3.900317 1.891443 0.342635 H -3.862411 -0.651601 0.319703 H -2.388567 2.738450 -0.187437 H -2.618388 2.327565 1.539096 H 0.608340 -2.513636 -0.368265 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 N 7.0000 0 14.007 2.819744 1.198020 -0.325793 1 C 6.0000 0 12.011 3.201950 -1.417177 -0.615769 2 N 7.0000 0 14.007 0.982074 -2.838348 -0.491372 3 C 6.0000 0 12.011 0.566604 2.593710 0.055433 4 C 6.0000 0 12.011 -1.561919 0.887319 0.171132 5 C 6.0000 0 12.011 -1.339243 -1.728721 -0.110379 6 N 7.0000 0 14.007 -4.125765 1.314509 0.494500 7 C 6.0000 0 12.011 -5.245598 -1.010522 0.396313 8 N 7.0000 0 14.007 -3.616509 -2.904184 0.027945 9 H 1.0000 0 1.008 4.441336 2.248073 -0.436349 10 O 8.0000 0 15.999 5.287174 -2.348546 -0.947573 11 O 8.0000 0 15.999 0.565984 4.909871 0.233795 12 C 6.0000 0 12.011 -5.310590 3.750453 0.949553 13 H 1.0000 0 1.008 -7.370531 3.574309 0.647486 14 H 1.0000 0 1.008 -7.298899 -1.231347 0.604151 15 H 1.0000 0 1.008 -4.513737 5.174921 -0.354205 16 H 1.0000 0 1.008 -4.948036 4.398460 2.908470 17 H 1.0000 0 1.008 1.149596 -4.750084 -0.695920 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.406997226022 0.00000000 0.00000000 N 2 1 0 1.396371339383 113.80740045 0.00000000 C 1 2 3 1.416962160146 130.47854197 359.67857311 C 4 1 2 1.444931543316 109.64775229 0.92833657 C 3 2 1 1.376363252210 121.86698983 359.81636330 N 5 4 1 1.386036782731 131.78615997 180.48234232 C 7 5 4 1.366612983428 105.83816693 178.78267663 N 8 7 5 1.336168244437 113.63899287 359.79766998 H 1 2 3 1.023981430990 114.01956037 180.66701232 O 2 1 3 1.221207560974 122.85589793 179.93768785 O 4 1 2 1.229288847834 122.06289684 181.18420277 C 7 5 4 1.453524194796 125.96755114 356.43000634 H 13 7 5 1.105667526613 109.05982732 165.81559894 H 8 7 5 1.098346128789 121.39559202 179.91912110 H 13 7 5 1.105444383564 109.68173976 45.19404576 H 13 7 5 1.108586884255 110.76785595 286.25012171 H 3 2 1 1.021275980514 117.09568461 179.81639307 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- N 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.658839428369 0.00000000 0.00000000 N 2 1 0 2.638759412690 113.80740045 0.00000000 C 1 2 3 2.677670424805 130.47854197 359.67857311 C 4 1 2 2.730524899132 109.64775229 0.92833657 C 3 2 1 2.600949607470 121.86698983 359.81636330 N 5 4 1 2.619229930903 131.78615997 180.48234232 C 7 5 4 2.582524269739 105.83816693 178.78267663 N 8 7 5 2.524992050828 113.63899287 359.79766998 H 1 2 3 1.935044470792 114.01956037 180.66701232 O 2 1 3 2.307747842914 122.85589793 179.93768785 O 4 1 2 2.323019261890 122.06289684 181.18420277 C 7 5 4 2.746762657192 125.96755114 356.43000634 H 13 7 5 2.089408820468 109.05982732 165.81559894 H 8 7 5 2.075573383663 121.39559202 179.91912110 H 13 7 5 2.088987141217 109.68173976 45.19404576 H 13 7 5 2.094925606899 110.76785595 286.25012171 H 3 2 1 1.929931910323 117.09568461 179.81639307 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type N : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Group 4 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Atom 0N basis set group => 1 Atom 1C basis set group => 2 Atom 2N basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 2 Atom 5C basis set group => 2 Atom 6N basis set group => 1 Atom 7C basis set group => 2 Atom 8N basis set group => 1 Atom 9H basis set group => 3 Atom 10O basis set group => 4 Atom 11O basis set group => 4 Atom 12C basis set group => 2 Atom 13H basis set group => 3 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 ... 1278 Number of shells ... 390 Maximum angular momentum ... 4 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 6588 # of shells in Aux-J ... 1464 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 6588 # of shells in Aux-JK ... 1464 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 6588 # of shells in Aux-C ... 1464 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 390 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 76245 Shell pairs after pre-screening ... 50605 Total number of primitive shell pairs ... 146388 Primitive shell pairs kept ... 75966 la=0 lb=0: 6634 shell pairs la=1 lb=0: 11259 shell pairs la=1 lb=1: 4817 shell pairs la=2 lb=0: 7096 shell pairs la=2 lb=1: 6105 shell pairs la=2 lb=2: 1974 shell pairs la=3 lb=0: 3694 shell pairs la=3 lb=1: 3213 shell pairs la=3 lb=2: 2039 shell pairs la=3 lb=3: 565 shell pairs la=4 lb=0: 1175 shell pairs la=4 lb=1: 983 shell pairs la=4 lb=2: 642 shell pairs la=4 lb=3: 347 shell pairs la=4 lb=4: 62 shell pairs Checking whether 4 symmetric matrices of dimension 1278 fit in memory :Max Core in MB = 4096.00 MB in use = 70.22 MB left = 4025.78 MB needed = 24.94 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 5.3 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 5.6 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 5.5 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.490573555443 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 9.050e-06 Time for diagonalization ... 0.566 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.256 sec Total time needed ... 1.114 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 ... 95862 Total number of batches ... 1508 Average number of points per batch ... 63 Average number of grid points per atom ... 5326 Grids setup in 1.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 21.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 578.0 MB ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 6588 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 86 Basis Dimension Dim .... 1278 Nuclear Repulsion ENuc .... 694.4905735554 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 ( 4.7 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 = 85.998005013 EX = -74.969155995 EC = -2.926520597 EX+EC = -77.895676591 Transforming the Hamiltonian ... done ( 0.3 sec) Diagonalizing the Hamiltonian ... done ( 0.6 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 10.6 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 12.1 sec Maximum memory used throughout the entire GUESS-calculation: 287.7 MB ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -601.0317213873082665 0.00e+00 3.55e-04 5.62e-02 3.04e-01 0.700 65.0 2 -601.2063292160572701 -1.75e-01 2.10e-04 2.22e-02 8.61e-02 0.700 60.0 ***Turning on AO-DIIS*** 3 -601.2509831815697225 -4.47e-02 9.40e-05 7.21e-03 3.24e-02 0.700 59.4 4 -601.2859208516885019 -3.49e-02 1.72e-04 2.61e-02 2.54e-02 0.000 57.1 5 -601.3682641819492574 -8.23e-02 5.17e-05 5.19e-03 1.07e-02 0.000 59.6 6 -601.3693083753963720 -1.04e-03 2.82e-05 2.97e-03 4.10e-03 0.000 55.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 7 -601.3694050877082873 -9.67e-05 1.50e-05 2.43e-03 1.71e-03 54.7 *** Restarting incremental Fock matrix formation *** 8 -601.3694232079880067 -1.81e-05 1.37e-05 1.90e-03 1.71e-04 63.7 9 -601.3694232652545679 -5.73e-08 4.32e-06 5.89e-04 2.79e-04 50.8 10 -601.3694250796987717 -1.81e-06 5.11e-06 6.11e-04 2.43e-04 50.7 11 -601.3694241078536606 9.72e-07 1.23e-06 1.15e-04 1.85e-04 50.7 12 -601.3694258280548866 -1.72e-06 2.50e-06 2.83e-04 5.08e-05 47.2 13 -601.3694264087588408 -5.81e-07 6.47e-07 5.24e-05 6.55e-05 47.7 14 -601.3694256574830206 7.51e-07 1.34e-06 1.35e-04 3.97e-05 45.9 15 -601.3694251429536735 5.15e-07 6.63e-07 6.77e-05 4.08e-05 46.3 16 -601.3694260435178194 -9.01e-07 4.32e-07 4.60e-05 8.61e-06 44.9 17 -601.3694260226587858 2.09e-08 1.79e-07 1.70e-05 2.04e-05 43.3 18 -601.3694253587628964 6.64e-07 3.53e-07 2.69e-05 3.46e-06 40.9 19 -601.3694256196853303 -2.61e-07 1.38e-07 1.46e-05 7.15e-06 43.0 20 -601.3694256995707974 -7.99e-08 3.08e-07 2.18e-05 1.18e-06 38.6 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 20 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -601.36942552560060 Eh -16364.09400 eV Components: Nuclear Repulsion : 694.49057355544267 Eh 18898.04926 eV Electronic Energy : -1295.85999908104327 Eh -35262.14327 eV One Electron Energy: -2195.84086149404447 Eh -59751.86757 eV Two Electron Energy: 899.98086241300120 Eh 24489.72430 eV Virial components: Potential Energy : -1200.11674218377675 Eh -32656.83680 eV Kinetic Energy : 598.74731665817626 Eh 16292.74279 eV Virial Ratio : 2.00437932462405 DFT components: N(Alpha) : 43.000077546804 electrons N(Beta) : 43.000077546804 electrons N(Total) : 86.000155093608 electrons E(X) : -76.069459477913 Eh E(C) : -2.926314971845 Eh E(XC) : -78.995774449758 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.9885e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.1760e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.0775e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.7081e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.1840e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.2219e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -18.737699 -509.8787 1 2.0000 -18.733866 -509.7744 2 2.0000 -14.081511 -383.1774 3 2.0000 -14.054791 -382.4503 4 2.0000 -14.045344 -382.1932 5 2.0000 -14.002005 -381.0139 6 2.0000 -10.031944 -272.9831 7 2.0000 -10.010463 -272.3986 8 2.0000 -9.977342 -271.4973 9 2.0000 -9.973418 -271.3905 10 2.0000 -9.952418 -270.8191 11 2.0000 -9.941239 -270.5149 12 2.0000 -0.991008 -26.9667 13 2.0000 -0.969818 -26.3901 14 2.0000 -0.959436 -26.1076 15 2.0000 -0.896622 -24.3983 16 2.0000 -0.854734 -23.2585 17 2.0000 -0.833471 -22.6799 18 2.0000 -0.723309 -19.6822 19 2.0000 -0.678616 -18.4661 20 2.0000 -0.621788 -16.9197 21 2.0000 -0.613372 -16.6907 22 2.0000 -0.588483 -16.0134 23 2.0000 -0.531329 -14.4582 24 2.0000 -0.518130 -14.0990 25 2.0000 -0.487717 -13.2715 26 2.0000 -0.459752 -12.5105 27 2.0000 -0.451678 -12.2908 28 2.0000 -0.429268 -11.6810 29 2.0000 -0.426165 -11.5965 30 2.0000 -0.414782 -11.2868 31 2.0000 -0.392775 -10.6880 32 2.0000 -0.388312 -10.5665 33 2.0000 -0.381687 -10.3862 34 2.0000 -0.379602 -10.3295 35 2.0000 -0.372004 -10.1227 36 2.0000 -0.309268 -8.4156 37 2.0000 -0.273386 -7.4392 38 2.0000 -0.265474 -7.2239 39 2.0000 -0.259133 -7.0514 40 2.0000 -0.257550 -7.0083 41 2.0000 -0.231216 -6.2917 42 2.0000 -0.211619 -5.7584 43 0.0000 -0.081140 -2.2079 44 0.0000 -0.032686 -0.8894 45 0.0000 -0.025426 -0.6919 46 0.0000 -0.024230 -0.6593 47 0.0000 -0.010702 -0.2912 48 0.0000 0.003875 0.1054 49 0.0000 0.010072 0.2741 50 0.0000 0.013684 0.3724 51 0.0000 0.026126 0.7109 52 0.0000 0.038198 1.0394 53 0.0000 0.044926 1.2225 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 N : -0.305407 1 C : 0.469710 2 N : -0.288797 3 C : 0.413622 4 C : -0.024384 5 C : 0.276489 6 N : -0.070152 7 C : 0.053581 8 N : -0.365176 9 H : 0.221535 10 O : -0.450238 11 O : -0.461534 12 C : -0.193809 13 H : 0.099501 14 H : 0.119008 15 H : 0.139034 16 H : 0.136179 17 H : 0.230838 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 N s : 3.475226 s : 3.475226 pz : 1.538401 p : 3.745824 px : 1.131350 py : 1.076073 dz2 : 0.009499 d : 0.077733 dxz : 0.009456 dyz : 0.013617 dx2y2 : 0.018642 dxy : 0.026520 f0 : 0.001110 f : 0.006223 f+1 : 0.000869 f-1 : 0.000914 f+2 : 0.000575 f-2 : 0.000488 f+3 : 0.001422 f-3 : 0.000846 g0 : 0.000017 g : 0.000402 g+1 : 0.000015 g-1 : 0.000025 g+2 : 0.000025 g-2 : 0.000029 g+3 : 0.000009 g-3 : 0.000059 g+4 : 0.000112 g-4 : 0.000111 1 C s : 2.959964 s : 2.959964 pz : 0.832856 p : 2.337782 px : 0.753346 py : 0.751580 dz2 : 0.011750 d : 0.211217 dxz : 0.061114 dyz : 0.039477 dx2y2 : 0.052977 dxy : 0.045898 f0 : 0.002433 f : 0.019731 f+1 : 0.001857 f-1 : 0.001397 f+2 : 0.002467 f-2 : 0.002558 f+3 : 0.006174 f-3 : 0.002845 g0 : 0.000071 g : 0.001595 g+1 : 0.000152 g-1 : 0.000097 g+2 : 0.000120 g-2 : 0.000122 g+3 : 0.000044 g-3 : 0.000211 g+4 : 0.000391 g-4 : 0.000389 2 N s : 3.463217 s : 3.463217 pz : 1.542575 p : 3.730852 px : 1.056918 py : 1.131358 dz2 : 0.009298 d : 0.087853 dxz : 0.020987 dyz : 0.006155 dx2y2 : 0.031402 dxy : 0.020012 f0 : 0.001183 f : 0.006434 f+1 : 0.000935 f-1 : 0.000842 f+2 : 0.000369 f-2 : 0.000764 f+3 : 0.001507 f-3 : 0.000835 g0 : 0.000017 g : 0.000441 g+1 : 0.000035 g-1 : 0.000013 g+2 : 0.000027 g-2 : 0.000029 g+3 : 0.000009 g-3 : 0.000066 g+4 : 0.000128 g-4 : 0.000116 3 C s : 2.986496 s : 2.986496 pz : 0.817623 p : 2.396887 px : 0.797777 py : 0.781486 dz2 : 0.008580 d : 0.184849 dxz : 0.025600 dyz : 0.059768 dx2y2 : 0.013621 dxy : 0.077280 f0 : 0.002132 f : 0.016776 f+1 : 0.001060 f-1 : 0.001623 f+2 : 0.002130 f-2 : 0.001875 f+3 : 0.005462 f-3 : 0.002494 g0 : 0.000053 g : 0.001371 g+1 : 0.000054 g-1 : 0.000156 g+2 : 0.000110 g-2 : 0.000088 g+3 : 0.000017 g-3 : 0.000198 g+4 : 0.000346 g-4 : 0.000350 4 C s : 3.190467 s : 3.190467 pz : 1.097664 p : 2.711786 px : 0.746822 py : 0.867300 dz2 : 0.010176 d : 0.106706 dxz : 0.035281 dyz : 0.020327 dx2y2 : 0.022723 dxy : 0.018199 f0 : 0.002258 f : 0.014691 f+1 : 0.001653 f-1 : 0.001043 f+2 : 0.002207 f-2 : 0.000845 f+3 : 0.003799 f-3 : 0.002886 g0 : 0.000035 g : 0.000733 g+1 : 0.000072 g-1 : 0.000037 g+2 : 0.000069 g-2 : 0.000035 g+3 : 0.000059 g-3 : 0.000075 g+4 : 0.000174 g-4 : 0.000177 5 C s : 3.036183 s : 3.036183 pz : 0.943280 p : 2.547612 px : 0.759352 py : 0.844980 dz2 : 0.006545 d : 0.121526 dxz : 0.046180 dyz : 0.029482 dx2y2 : 0.029463 dxy : 0.009857 f0 : 0.002470 f : 0.017201 f+1 : 0.001924 f-1 : 0.001135 f+2 : 0.002266 f-2 : 0.001706 f+3 : 0.005615 f-3 : 0.002084 g0 : 0.000045 g : 0.000989 g+1 : 0.000108 g-1 : 0.000058 g+2 : 0.000075 g-2 : 0.000071 g+3 : 0.000019 g-3 : 0.000142 g+4 : 0.000229 g-4 : 0.000242 6 N s : 3.396627 s : 3.396627 pz : 1.415099 p : 3.515982 px : 1.064090 py : 1.036792 dz2 : 0.011567 d : 0.147660 dxz : 0.028344 dyz : 0.024808 dx2y2 : 0.043699 dxy : 0.039241 f0 : 0.001372 f : 0.009356 f+1 : 0.000897 f-1 : 0.001064 f+2 : 0.001236 f-2 : 0.000837 f+3 : 0.001076 f-3 : 0.002873 g0 : 0.000024 g : 0.000527 g+1 : 0.000042 g-1 : 0.000044 g+2 : 0.000040 g-2 : 0.000033 g+3 : 0.000074 g-3 : 0.000015 g+4 : 0.000131 g-4 : 0.000125 7 C s : 3.083985 s : 3.083985 pz : 0.944800 p : 2.695235 px : 0.962990 py : 0.787445 dz2 : 0.006786 d : 0.151422 dxz : 0.014022 dyz : 0.039696 dx2y2 : 0.061497 dxy : 0.029421 f0 : 0.001951 f : 0.014831 f+1 : 0.001439 f-1 : 0.001237 f+2 : 0.000712 f-2 : 0.002475 f+3 : 0.003232 f-3 : 0.003785 g0 : 0.000041 g : 0.000946 g+1 : 0.000042 g-1 : 0.000096 g+2 : 0.000058 g-2 : 0.000090 g+3 : 0.000113 g-3 : 0.000034 g+4 : 0.000229 g-4 : 0.000244 8 N s : 3.678739 s : 3.678739 pz : 1.208264 p : 3.610008 px : 1.012634 py : 1.389110 dz2 : 0.007624 d : 0.069883 dxz : 0.015536 dyz : 0.013738 dx2y2 : 0.012795 dxy : 0.020190 f0 : 0.000971 f : 0.006162 f+1 : 0.000636 f-1 : 0.000507 f+2 : 0.000349 f-2 : 0.001220 f+3 : 0.001267 f-3 : 0.001210 g0 : 0.000023 g : 0.000385 g+1 : 0.000031 g-1 : 0.000039 g+2 : 0.000014 g-2 : 0.000040 g+3 : 0.000028 g-3 : 0.000044 g+4 : 0.000080 g-4 : 0.000086 9 H s : 0.710982 s : 0.710982 pz : 0.026255 p : 0.060710 px : 0.018912 py : 0.015542 dz2 : 0.000527 d : 0.006667 dxz : 0.001976 dyz : 0.000917 dx2y2 : 0.001816 dxy : 0.001431 f0 : 0.000020 f : 0.000105 f+1 : 0.000008 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000028 f+3 : 0.000028 f-3 : 0.000010 10 O s : 3.897964 s : 3.897964 pz : 1.463625 p : 4.512667 px : 1.357761 py : 1.691281 dz2 : 0.004049 d : 0.036448 dxz : 0.012035 dyz : 0.002871 dx2y2 : 0.008673 dxy : 0.008819 f0 : 0.000375 f : 0.002950 f+1 : 0.000304 f-1 : 0.000099 f+2 : 0.000386 f-2 : 0.000449 f+3 : 0.000812 f-3 : 0.000526 g0 : 0.000015 g : 0.000210 g+1 : 0.000035 g-1 : 0.000008 g+2 : 0.000015 g-2 : 0.000017 g+3 : 0.000009 g-3 : 0.000034 g+4 : 0.000046 g-4 : 0.000031 11 O s : 3.901048 s : 3.901048 pz : 1.447711 p : 4.520465 px : 1.785942 py : 1.286812 dz2 : 0.003927 d : 0.036893 dxz : 0.000453 dyz : 0.014124 dx2y2 : 0.010117 dxy : 0.008273 f0 : 0.000395 f : 0.002919 f+1 : 0.000053 f-1 : 0.000256 f+2 : 0.000775 f-2 : 0.000043 f+3 : 0.000897 f-3 : 0.000499 g0 : 0.000009 g : 0.000210 g+1 : 0.000000 g-1 : 0.000048 g+2 : 0.000019 g-2 : 0.000007 g+3 : 0.000002 g-3 : 0.000039 g+4 : 0.000032 g-4 : 0.000051 12 C s : 3.275834 s : 3.275834 pz : 1.059162 p : 2.824233 px : 0.968047 py : 0.797024 dz2 : 0.016061 d : 0.086334 dxz : 0.005972 dyz : 0.029702 dx2y2 : 0.021835 dxy : 0.012763 f0 : 0.001002 f : 0.006834 f+1 : 0.000594 f-1 : 0.000970 f+2 : 0.000603 f-2 : 0.001126 f+3 : 0.001269 f-3 : 0.001271 g0 : 0.000074 g : 0.000574 g+1 : 0.000043 g-1 : 0.000095 g+2 : 0.000054 g-2 : 0.000051 g+3 : 0.000065 g-3 : 0.000009 g+4 : 0.000093 g-4 : 0.000089 13 H s : 0.858033 s : 0.858033 pz : 0.014969 p : 0.038175 px : 0.011419 py : 0.011787 dz2 : 0.000377 d : 0.004256 dxz : 0.001630 dyz : 0.000113 dx2y2 : 0.000456 dxy : 0.001680 f0 : 0.000005 f : 0.000035 f+1 : 0.000006 f-1 : 0.000001 f+2 : 0.000008 f-2 : 0.000001 f+3 : 0.000002 f-3 : 0.000013 14 H s : 0.837835 s : 0.837835 pz : 0.016937 p : 0.039594 px : 0.015453 py : 0.007205 dz2 : 0.000321 d : 0.003544 dxz : 0.001284 dyz : 0.000073 dx2y2 : 0.000631 dxy : 0.001235 f0 : 0.000005 f : 0.000019 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000001 f+3 : -0.000000 f-3 : 0.000003 15 H s : 0.819216 s : 0.819216 pz : 0.012083 p : 0.037481 px : 0.015657 py : 0.009741 dz2 : 0.001406 d : 0.004235 dxz : 0.000530 dyz : 0.000457 dx2y2 : 0.001097 dxy : 0.000746 f0 : 0.000006 f : 0.000034 f+1 : 0.000002 f-1 : 0.000008 f+2 : 0.000005 f-2 : 0.000004 f+3 : 0.000002 f-3 : 0.000007 16 H s : 0.821939 s : 0.821939 pz : 0.014824 p : 0.037661 px : 0.013887 py : 0.008950 dz2 : 0.001145 d : 0.004188 dxz : 0.001425 dyz : 0.001061 dx2y2 : 0.000317 dxy : 0.000239 f0 : 0.000011 f : 0.000033 f+1 : 0.000008 f-1 : 0.000004 f+2 : 0.000005 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000001 17 H s : 0.699048 s : 0.699048 pz : 0.027807 p : 0.063363 px : 0.012612 py : 0.022944 dz2 : 0.000604 d : 0.006650 dxz : 0.000118 dyz : 0.002729 dx2y2 : 0.001361 dxy : 0.001838 f0 : 0.000019 f : 0.000101 f+1 : 0.000002 f-1 : 0.000014 f+2 : 0.000031 f-2 : 0.000002 f+3 : 0.000024 f-3 : 0.000008 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 N : 0.463364 1 C : -0.570938 2 N : 0.463779 3 C : -0.498567 4 C : -0.123279 5 C : -0.286175 6 N : 0.219741 7 C : -0.074230 8 N : 0.223571 9 H : -0.145430 10 O : 0.218033 11 O : 0.210545 12 C : 0.287930 13 H : -0.062807 14 H : -0.073054 15 H : -0.057412 16 H : -0.056573 17 H : -0.138498 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 N s : 2.730961 s : 2.730961 pz : 1.209583 p : 3.384272 px : 1.086427 py : 1.088261 dz2 : 0.042715 d : 0.386862 dxz : 0.035440 dyz : 0.058048 dx2y2 : 0.116825 dxy : 0.133834 f0 : 0.002812 f : 0.032455 f+1 : 0.002543 f-1 : 0.002992 f+2 : 0.004025 f-2 : 0.003215 f+3 : 0.011245 f-3 : 0.005623 g0 : 0.000122 g : 0.002087 g+1 : 0.000160 g-1 : 0.000251 g+2 : 0.000232 g-2 : 0.000268 g+3 : 0.000117 g-3 : 0.000211 g+4 : 0.000344 g-4 : 0.000383 1 C s : 2.582035 s : 2.582035 pz : 0.742828 p : 2.584368 px : 0.963081 py : 0.878459 dz2 : 0.097144 d : 1.208530 dxz : 0.218934 dyz : 0.163117 dx2y2 : 0.371981 dxy : 0.357353 f0 : 0.009680 f : 0.181842 f+1 : 0.013744 f-1 : 0.009184 f+2 : 0.024547 f-2 : 0.026504 f+3 : 0.065128 f-3 : 0.033055 g0 : 0.000905 g : 0.014163 g+1 : 0.002268 g-1 : 0.001234 g+2 : 0.001543 g-2 : 0.001552 g+3 : 0.000459 g-3 : 0.001041 g+4 : 0.002973 g-4 : 0.002187 2 N s : 2.712768 s : 2.712768 pz : 1.211451 p : 3.379726 px : 1.093476 py : 1.074800 dz2 : 0.038185 d : 0.405822 dxz : 0.085299 dyz : 0.023778 dx2y2 : 0.141687 dxy : 0.116872 f0 : 0.003303 f : 0.035650 f+1 : 0.003324 f-1 : 0.002359 f+2 : 0.002609 f-2 : 0.006055 f+3 : 0.012495 f-3 : 0.005506 g0 : 0.000121 g : 0.002253 g+1 : 0.000354 g-1 : 0.000143 g+2 : 0.000270 g-2 : 0.000273 g+3 : 0.000072 g-3 : 0.000287 g+4 : 0.000490 g-4 : 0.000243 3 C s : 2.594747 s : 2.594747 pz : 0.729798 p : 2.614321 px : 0.887796 py : 0.996727 dz2 : 0.086453 d : 1.121162 dxz : 0.118832 dyz : 0.226294 dx2y2 : 0.278807 dxy : 0.410775 f0 : 0.008765 f : 0.155770 f+1 : 0.006476 f-1 : 0.013795 f+2 : 0.024715 f-2 : 0.015897 f+3 : 0.058616 f-3 : 0.027506 g0 : 0.000631 g : 0.012567 g+1 : 0.000605 g-1 : 0.002431 g+2 : 0.001231 g-2 : 0.001397 g+3 : 0.000204 g-3 : 0.001024 g+4 : 0.001993 g-4 : 0.003051 4 C s : 2.566369 s : 2.566369 pz : 0.885456 p : 2.737479 px : 0.885016 py : 0.967006 dz2 : 0.072672 d : 0.715328 dxz : 0.127913 dyz : 0.087274 dx2y2 : 0.224048 dxy : 0.203420 f0 : 0.007010 f : 0.098380 f+1 : 0.008702 f-1 : 0.005072 f+2 : 0.020043 f-2 : 0.006420 f+3 : 0.029059 f-3 : 0.022075 g0 : 0.000331 g : 0.005723 g+1 : 0.000804 g-1 : 0.000402 g+2 : 0.000712 g-2 : 0.000433 g+3 : 0.000468 g-3 : 0.000282 g+4 : 0.000986 g-4 : 0.001305 5 C s : 2.564143 s : 2.564143 pz : 0.792265 p : 2.652273 px : 0.904893 py : 0.955115 dz2 : 0.082393 d : 0.933726 dxz : 0.177636 dyz : 0.130980 dx2y2 : 0.262765 dxy : 0.279952 f0 : 0.007564 f : 0.128282 f+1 : 0.010764 f-1 : 0.006156 f+2 : 0.019661 f-2 : 0.016930 f+3 : 0.047324 f-3 : 0.019883 g0 : 0.000449 g : 0.007752 g+1 : 0.001237 g-1 : 0.000665 g+2 : 0.000850 g-2 : 0.000827 g+3 : 0.000226 g-3 : 0.000556 g+4 : 0.001672 g-4 : 0.001271 6 N s : 2.731943 s : 2.731943 pz : 1.165340 p : 3.376164 px : 1.104648 py : 1.106176 dz2 : 0.049125 d : 0.613732 dxz : 0.109619 dyz : 0.099008 dx2y2 : 0.178508 dxy : 0.177472 f0 : 0.003519 f : 0.055232 f+1 : 0.003259 f-1 : 0.003904 f+2 : 0.009759 f-2 : 0.006558 f+3 : 0.006840 f-3 : 0.021393 g0 : 0.000153 g : 0.003188 g+1 : 0.000418 g-1 : 0.000359 g+2 : 0.000376 g-2 : 0.000304 g+3 : 0.000200 g-3 : 0.000177 g+4 : 0.000785 g-4 : 0.000416 7 C s : 2.591823 s : 2.591823 pz : 0.783450 p : 2.625979 px : 0.946762 py : 0.895768 dz2 : 0.065603 d : 0.739041 dxz : 0.048476 dyz : 0.157041 dx2y2 : 0.282400 dxy : 0.185521 f0 : 0.006090 f : 0.110667 f+1 : 0.006615 f-1 : 0.007954 f+2 : 0.006222 f-2 : 0.023303 f+3 : 0.026710 f-3 : 0.033775 g0 : 0.000392 g : 0.006720 g+1 : 0.000392 g-1 : 0.001239 g+2 : 0.000648 g-2 : 0.000911 g+3 : 0.000434 g-3 : 0.000212 g+4 : 0.001115 g-4 : 0.001376 8 N s : 2.921541 s : 2.921541 pz : 1.046488 p : 3.459117 px : 1.085791 py : 1.326838 dz2 : 0.033558 d : 0.348997 dxz : 0.080013 dyz : 0.027284 dx2y2 : 0.099192 dxy : 0.108950 f0 : 0.002706 f : 0.044283 f+1 : 0.002788 f-1 : 0.002466 f+2 : 0.002251 f-2 : 0.009623 f+3 : 0.013429 f-3 : 0.011020 g0 : 0.000131 g : 0.002491 g+1 : 0.000377 g-1 : 0.000128 g+2 : 0.000150 g-2 : 0.000270 g+3 : 0.000187 g-3 : 0.000174 g+4 : 0.000535 g-4 : 0.000538 9 H s : 0.699085 s : 0.699085 pz : 0.103257 p : 0.326366 px : 0.132146 py : 0.090964 dz2 : 0.008531 d : 0.114971 dxz : 0.031268 dyz : 0.013421 dx2y2 : 0.033760 dxy : 0.027991 f0 : 0.000753 f : 0.005007 f+1 : 0.000419 f-1 : 0.000221 f+2 : 0.000223 f-2 : 0.001083 f+3 : 0.001381 f-3 : 0.000929 10 O s : 3.284424 s : 3.284424 pz : 1.343697 p : 4.339625 px : 1.467767 py : 1.528161 dz2 : 0.015169 d : 0.139385 dxz : 0.032142 dyz : 0.007620 dx2y2 : 0.042550 dxy : 0.041904 f0 : 0.001645 f : 0.016893 f+1 : 0.001948 f-1 : 0.000627 f+2 : 0.001623 f-2 : 0.001899 f+3 : 0.005509 f-3 : 0.003641 g0 : 0.000091 g : 0.001641 g+1 : 0.000194 g-1 : 0.000046 g+2 : 0.000111 g-2 : 0.000123 g+3 : 0.000079 g-3 : 0.000204 g+4 : 0.000504 g-4 : 0.000289 11 O s : 3.285562 s : 3.285562 pz : 1.325361 p : 4.343556 px : 1.559495 py : 1.458701 dz2 : 0.014827 d : 0.142081 dxz : 0.000971 dyz : 0.035523 dx2y2 : 0.040685 dxy : 0.050074 f0 : 0.001628 f : 0.016678 f+1 : 0.000395 f-1 : 0.001962 f+2 : 0.002845 f-2 : 0.000197 f+3 : 0.006324 f-3 : 0.003327 g0 : 0.000066 g : 0.001579 g+1 : 0.000004 g-1 : 0.000238 g+2 : 0.000141 g-2 : 0.000075 g+3 : 0.000028 g-3 : 0.000197 g+4 : 0.000267 g-4 : 0.000561 12 C s : 2.537842 s : 2.537842 pz : 0.947541 p : 2.680410 px : 0.916065 py : 0.816804 dz2 : 0.083325 d : 0.434272 dxz : 0.026447 dyz : 0.125140 dx2y2 : 0.116743 dxy : 0.082617 f0 : 0.006955 f : 0.057484 f+1 : 0.004907 f-1 : 0.007301 f+2 : 0.005920 f-2 : 0.010113 f+3 : 0.012288 f-3 : 0.010000 g0 : 0.000132 g : 0.002062 g+1 : 0.000103 g-1 : 0.000272 g+2 : 0.000143 g-2 : 0.000224 g+3 : 0.000333 g-3 : 0.000086 g+4 : 0.000438 g-4 : 0.000330 13 H s : 0.777932 s : 0.777932 pz : 0.067397 p : 0.223978 px : 0.106358 py : 0.050222 dz2 : 0.005545 d : 0.059280 dxz : 0.021742 dyz : 0.000712 dx2y2 : 0.011940 dxy : 0.019341 f0 : 0.000195 f : 0.001618 f+1 : 0.000255 f-1 : 0.000031 f+2 : 0.000353 f-2 : 0.000036 f+3 : 0.000270 f-3 : 0.000478 14 H s : 0.803208 s : 0.803208 pz : 0.066203 p : 0.212137 px : 0.107262 py : 0.038672 dz2 : 0.004689 d : 0.056103 dxz : 0.019703 dyz : 0.000614 dx2y2 : 0.013745 dxy : 0.017352 f0 : 0.000209 f : 0.001606 f+1 : 0.000184 f-1 : 0.000030 f+2 : 0.000361 f-2 : 0.000044 f+3 : 0.000329 f-3 : 0.000449 15 H s : 0.767864 s : 0.767864 pz : 0.083845 p : 0.228421 px : 0.071949 py : 0.072628 dz2 : 0.017544 d : 0.059512 dxz : 0.007668 dyz : 0.011391 dx2y2 : 0.012259 dxy : 0.010651 f0 : 0.000228 f : 0.001615 f+1 : 0.000104 f-1 : 0.000378 f+2 : 0.000288 f-2 : 0.000249 f+3 : 0.000129 f-3 : 0.000241 16 H s : 0.774252 s : 0.774252 pz : 0.106321 p : 0.222033 px : 0.060619 py : 0.055092 dz2 : 0.018567 d : 0.058697 dxz : 0.017737 dyz : 0.016710 dx2y2 : 0.003056 dxy : 0.002628 f0 : 0.000514 f : 0.001591 f+1 : 0.000346 f-1 : 0.000393 f+2 : 0.000167 f-2 : 0.000149 f+3 : 0.000006 f-3 : 0.000017 17 H s : 0.698489 s : 0.698489 pz : 0.107694 p : 0.321986 px : 0.059866 py : 0.154426 dz2 : 0.009054 d : 0.112989 dxz : 0.000819 dyz : 0.044163 dx2y2 : 0.025947 dxy : 0.033006 f0 : 0.000736 f : 0.005035 f+1 : 0.000084 f-1 : 0.000626 f+2 : 0.001266 f-2 : 0.000081 f+3 : 0.001317 f-3 : 0.000925 ***************************** * 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 7.3054 7.0000 -0.3054 3.2241 3.2241 -0.0000 1 C 5.5303 6.0000 0.4697 4.1281 4.1281 -0.0000 2 N 7.2888 7.0000 -0.2888 3.2630 3.2630 0.0000 3 C 5.5864 6.0000 0.4136 4.0921 4.0921 -0.0000 4 C 6.0244 6.0000 -0.0244 3.7993 3.7993 0.0000 5 C 5.7235 6.0000 0.2765 3.9278 3.9278 0.0000 6 N 7.0702 7.0000 -0.0702 3.4214 3.4214 0.0000 7 C 5.9464 6.0000 0.0536 4.1017 4.1017 -0.0000 8 N 7.3652 7.0000 -0.3652 3.0422 3.0422 0.0000 9 H 0.7785 1.0000 0.2215 1.0307 1.0307 -0.0000 10 O 8.4502 8.0000 -0.4502 2.0114 2.0114 -0.0000 11 O 8.4615 8.0000 -0.4615 2.0265 2.0265 -0.0000 12 C 6.1938 6.0000 -0.1938 3.8758 3.8758 0.0000 13 H 0.9005 1.0000 0.0995 1.0099 1.0099 0.0000 14 H 0.8810 1.0000 0.1190 1.0321 1.0321 -0.0000 15 H 0.8610 1.0000 0.1390 0.9977 0.9977 0.0000 16 H 0.8638 1.0000 0.1362 0.9935 0.9935 0.0000 17 H 0.7692 1.0000 0.2308 1.0252 1.0252 0.0000 Mayer bond orders larger than 0.100000 B( 0-N , 1-C ) : 1.1080 B( 0-N , 3-C ) : 1.0585 B( 0-N , 9-H ) : 0.9427 B( 1-C , 2-N ) : 1.1310 B( 1-C , 10-O ) : 1.8048 B( 2-N , 5-C ) : 1.0857 B( 2-N , 17-H ) : 0.9496 B( 3-C , 4-C ) : 1.1501 B( 3-C , 11-O ) : 1.8041 B( 4-C , 5-C ) : 1.3833 B( 4-C , 6-N ) : 1.1062 B( 5-C , 8-N ) : 1.3052 B( 6-N , 7-C ) : 1.3391 B( 6-N , 12-C ) : 0.9205 B( 7-C , 8-N ) : 1.5538 B( 7-C , 14-H ) : 0.9760 B( 12-C , 13-H ) : 0.9768 B( 12-C , 15-H ) : 0.9603 B( 12-C , 16-H ) : 0.9651 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 17 min 54 sec Total time .... 1074.599 sec Sum of individual times .... 1026.531 sec ( 95.5%) SCF preparation .... 0.524 sec ( 0.0%) Fock matrix formation .... 999.002 sec ( 93.0%) Startup .... 0.157 sec ( 0.0% of F) Split-RI-J .... 864.223 sec ( 86.5% of F) XC integration .... 177.575 sec ( 17.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 24.326 sec ( 13.7% of XC) Density eval. .... 57.521 sec ( 32.4% of XC) XC-Functional eval. .... 1.111 sec ( 0.6% of XC) XC-Potential eval. .... 92.530 sec ( 52.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.222 sec ( 0.1%) Total Energy calculation .... 0.281 sec ( 0.0%) Population analysis .... 0.880 sec ( 0.1%) Orbital Transformation .... 3.336 sec ( 0.3%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 10.722 sec ( 1.0%) SOSCF solution .... 10.564 sec ( 1.0%) Finished LeanSCF after 1074.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 624.1 MB ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1278 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... YES ( 6 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 6 nuclei) Geometric perturbations ... NO ( 18 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.5815, 0.2538, -0.0162) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 5.7 sec) Calculating integrals ... SD/FC/EFG integrals done ( 2.9 sec) Property integrals calculated in 9.2 sec Maximum memory used throughout the entire PROPINT-calculation: 329.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -601.369425525601 ------------------------- -------------------- ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1278 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.581498 0.253763 -0.016180 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 54 perturbations) Nucleus-orbit perturbations ... YES ( 12 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 12 Total number of triplet perturbations ... 28 Total number of SOC perturbations ... 0 *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1278 Dimension of the CPSCF-problem ... 53105 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 12 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.7338e-17 ( 0.8 sec 12/ 12 done) CP-SCF equations solved in 0.8 sec Response densities calculated in 0.4 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1278 Dimension of the CPSCF-problem ... 53105 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 28 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.6531e-01 ( 92.8 sec 0/ 28 done) ITERATION 1: ||err||_max = 6.0751e-02 ( 96.2 sec 0/ 28 done) ITERATION 2: ||err||_max = 1.2646e-02 ( 96.5 sec 0/ 28 done) ITERATION 3: ||err||_max = 1.1234e-03 ( 81.1 sec 11/ 28 done) ITERATION 4: ||err||_max = 1.6997e-04 ( 48.3 sec 25/ 28 done) ITERATION 5: ||err||_max = 1.7998e-05 ( 8.4 sec 28/ 28 done) CP-SCF equations solved in 423.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 994.1 MB ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 18 Number of basis functions ... 1278 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 ... -0.581498 0.253763 -0.016180 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... YES ( 6 nuclei, 9 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 : -601.3694255256006045 Eh Basis : AO X Y Z Electronic contribution: 5.697236313 -3.649233977 -1.115247830 Nuclear contribution : -7.422179853 3.921655873 1.369549638 ----------------------------------------- Total Dipole Moment : -1.724943540 0.272421896 0.254301808 ----------------------------------------- Magnitude (a.u.) : 1.764741714 Magnitude (Debye) : 4.485616958 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.056694 0.028411 0.018997 Rotational constants in MHz : 1699.635833 851.728308 569.513065 Dipole components along the rotational axes: x,y,z [a.u.] : 1.737306 -0.309240 0.021257 x,y,z [Debye]: 4.415881 -0.786025 0.054031 Dipole moment calculation done in 0.3 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 9 ---- Number of nuclear pairs to calculate DSO terms: 9 Number of nuclear pairs to calculate PSO terms: 9 Number of nuclear pairs to calculate FC terms: 9 Number of nuclear pairs to calculate SD terms: 9 Number of nuclear pairs to calculate SD/FC terms: 9 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 5.0 sec) Processing PSO nuclear pairs ... done ( 1.1 sec) Processing SD/FC nuclear pairs ... done ( 1.6 sec) ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9857 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7316 0.4558 -0.1612 -1.8040 -1.6399 0.1391 0.5794 -0.1237 -1.2694 Paramagnetic contribution to J (Hz): -0.6456 -0.4915 0.1590 1.7515 1.6013 -0.1367 -0.5796 0.1279 1.2246 Fermi-contact contribution to J (Hz): 0.0077 0.0000 0.0000 0.0000 0.0077 0.0000 0.0000 0.0000 0.0077 Spin-dipolar contribution to J (Hz): 0.0114 0.0080 0.0019 0.0028 0.0077 0.0018 -0.0045 -0.0004 0.0068 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0053 0.0206 0.0111 0.0206 -0.0246 0.0030 0.0111 0.0030 0.0193 Total spin-spin coupling tensor J (Hz): 0.1104 -0.0071 0.0108 -0.0291 -0.0479 0.0072 0.0064 0.0068 -0.0109 Diagonalized JT*J matrix: J[9,15](DSO) -1.280 -1.563 0.666 iso= -0.726 J[9,15](PSO) 1.240 1.526 -0.586 iso= 0.727 J[9,15](FC) 0.008 0.008 0.008 iso= 0.008 J[9,15](SD) 0.007 0.007 0.012 iso= 0.009 J[9,15](SD/FC) 0.016 -0.025 0.009 iso= 0.000 --------------- --------------- --------------- --------------- J[9,15](Total) -0.010 -0.047 0.108 iso= 0.017 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0948 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.7616 1.2047 0.0814 3.7831 0.3094 -0.0716 0.3360 0.2665 -3.9705 Paramagnetic contribution to J (Hz): 3.6357 -0.9472 -0.0560 -3.6808 -0.1314 0.0873 -0.3248 -0.2701 3.8516 Fermi-contact contribution to J (Hz): 2.5178 0.0000 0.0000 0.0000 2.5178 0.0000 0.0000 0.0000 2.5178 Spin-dipolar contribution to J (Hz): 0.0171 -0.0607 -0.0053 0.0222 -0.0077 -0.0055 0.0022 0.0047 0.0219 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0776 -0.1236 0.0372 -0.1236 -0.2380 -0.0376 0.0372 -0.0376 0.3153 Total spin-spin coupling tensor J (Hz): 2.3314 0.0732 0.0573 0.0009 2.4501 -0.0274 0.0506 -0.0366 2.7361 Diagonalized JT*J matrix: J[9,17](DSO) -4.821 1.353 -3.954 iso= -2.474 J[9,17](PSO) 4.619 -1.100 3.837 iso= 2.452 J[9,17](FC) 2.518 2.518 2.518 iso= 2.518 J[9,17](SD) 0.026 -0.016 0.022 iso= 0.010 J[9,17](SD/FC) -0.030 -0.294 0.323 iso= -0.000 --------------- --------------- --------------- --------------- J[9,17](Total) 2.312 2.460 2.746 iso= 2.506 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5434 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7820 3.2531 0.0924 -3.0619 3.5720 -0.2806 0.0356 -0.2943 1.5232 Paramagnetic contribution to J (Hz): 0.3424 -3.2337 -0.0884 3.0288 -2.8547 0.2889 -0.0256 0.3228 -1.8670 Fermi-contact contribution to J (Hz): -0.2649 0.0000 0.0000 0.0000 -0.2649 0.0000 0.0000 0.0000 -0.2649 Spin-dipolar contribution to J (Hz): 0.0935 -0.0527 -0.0240 0.0617 0.1240 -0.0058 0.0144 0.0028 0.0029 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3483 -0.0090 0.0374 -0.0090 0.4151 -0.0684 0.0374 -0.0684 -0.0668 Total spin-spin coupling tensor J (Hz): -0.9593 -0.0423 0.0174 0.0195 0.9915 -0.0659 0.0618 -0.0372 -0.6726 Diagonalized JT*J matrix: J[13,14](DSO) 1.480 0.385 2.447 iso= 1.438 J[13,14](PSO) -1.818 -0.480 -2.082 iso= -1.460 J[13,14](FC) -0.265 -0.265 -0.265 iso= -0.265 J[13,14](SD) 0.003 0.098 0.119 iso= 0.073 J[13,14](SD/FC) -0.069 -0.125 0.193 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) -0.667 -0.386 0.413 iso= -0.213 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8121 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.4332 2.4408 -0.5240 10.2152 -4.1762 -0.3786 -7.5740 -1.6027 -5.3094 Paramagnetic contribution to J (Hz): -0.9463 -1.5023 0.0062 -8.6056 3.9448 -0.3808 6.6547 0.8555 4.5829 Fermi-contact contribution to J (Hz): -12.6809 0.0000 0.0000 0.0000 -12.6809 0.0000 0.0000 0.0000 -12.6809 Spin-dipolar contribution to J (Hz): 0.6217 -0.3722 0.6196 0.3382 0.2839 -0.3804 -0.2439 -0.6120 0.3111 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.5557 -0.4348 -1.0833 -0.4348 1.1583 3.4251 -1.0833 3.4251 0.3985 Total spin-spin coupling tensor J (Hz): -12.1281 0.1315 -0.9815 1.5130 -11.4701 2.2853 -2.2465 2.0660 -12.6977 Diagonalized JT*J matrix: J[13,15](DSO) -6.131 7.508 -8.429 iso= -2.351 J[13,15](PSO) 4.853 -5.036 7.764 iso= 2.527 J[13,15](FC) -12.681 -12.681 -12.681 iso= -12.681 J[13,15](SD) -0.209 0.552 0.874 iso= 0.406 J[13,15](SD/FC) 4.405 -1.541 -2.863 iso= 0.000 --------------- --------------- --------------- --------------- J[13,15](Total) -9.763 -11.198 -15.335 iso= -12.099 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8069 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5651 1.1467 2.6410 4.9723 -5.6311 1.5959 12.4764 1.3713 -0.8609 Paramagnetic contribution to J (Hz): 1.4736 -0.8199 -1.4420 -4.2484 4.6012 -0.7739 -10.6593 -0.6926 1.5346 Fermi-contact contribution to J (Hz): -12.2826 0.0000 0.0000 0.0000 -12.2826 0.0000 0.0000 0.0000 -12.2826 Spin-dipolar contribution to J (Hz): 0.7307 -0.1630 -0.6712 0.0901 -0.1187 0.2431 0.3745 0.3571 0.6352 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.9740 -0.1681 0.8261 -0.1681 3.7510 -1.7231 0.8261 -1.7231 -1.7773 Total spin-spin coupling tensor J (Hz): -12.6174 -0.0043 1.3540 0.6459 -9.6801 -0.6581 3.0177 -0.6873 -12.7509 Diagonalized JT*J matrix: J[13,16](DSO) -6.179 7.633 -8.511 iso= -2.352 J[13,16](PSO) 4.884 -5.104 7.829 iso= 2.536 J[13,16](FC) -12.283 -12.283 -12.283 iso= -12.283 J[13,16](SD) -0.212 0.584 0.876 iso= 0.416 J[13,16](SD/FC) 4.262 -1.390 -2.872 iso= -0.000 --------------- --------------- --------------- --------------- J[13,16](Total) -9.528 -10.560 -14.960 iso= -11.683 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7312 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1021 0.7810 -0.0088 3.5174 0.3407 -0.3192 -0.8693 -1.3567 -2.2428 Paramagnetic contribution to J (Hz): 2.0024 -0.5944 -0.0301 -3.3705 -0.1246 0.2536 0.8612 1.3284 2.1230 Fermi-contact contribution to J (Hz): -0.7973 0.0000 0.0000 0.0000 -0.7973 0.0000 0.0000 0.0000 -0.7973 Spin-dipolar contribution to J (Hz): 0.0081 -0.0357 0.0068 0.0199 -0.0279 0.0104 -0.0003 -0.0027 0.0026 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0950 -0.1310 -0.1266 -0.1310 -0.1111 -0.1013 -0.1266 -0.1013 0.2062 Total spin-spin coupling tensor J (Hz): -0.9840 0.0199 -0.1588 0.0358 -0.7202 -0.1564 -0.1350 -0.1324 -0.7084 Diagonalized JT*J matrix: J[14,15](DSO) 0.455 -2.371 -2.089 iso= -1.335 J[14,15](PSO) -0.334 2.334 2.000 iso= 1.334 J[14,15](FC) -0.797 -0.797 -0.797 iso= -0.797 J[14,15](SD) -0.016 -0.009 0.008 iso= -0.006 J[14,15](SD/FC) 0.159 0.014 -0.173 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) -0.533 -0.828 -1.051 iso= -0.804 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4511 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5111 0.4078 0.1355 3.0578 0.3956 0.1217 2.1987 2.4652 -1.1684 Paramagnetic contribution to J (Hz): 1.3841 -0.2327 -0.0344 -2.9172 -0.1849 0.0413 -2.1381 -2.3462 1.0486 Fermi-contact contribution to J (Hz): -1.1386 0.0000 0.0000 0.0000 -1.1386 0.0000 0.0000 0.0000 -1.1386 Spin-dipolar contribution to J (Hz): 0.0063 -0.0156 -0.0326 0.0291 0.0055 -0.0279 0.0044 0.0173 0.0105 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1726 -0.0802 0.1409 -0.0802 0.0598 0.0643 0.1409 0.0643 0.1128 Total spin-spin coupling tensor J (Hz): -1.4319 0.0793 0.2095 0.0895 -0.8626 0.1994 0.2060 0.2006 -1.1351 Diagonalized JT*J matrix: J[14,16](DSO) 1.949 -1.889 -2.344 iso= -0.761 J[14,16](PSO) -1.642 1.734 2.156 iso= 0.749 J[14,16](FC) -1.139 -1.139 -1.139 iso= -1.139 J[14,16](SD) 0.002 0.001 0.019 iso= 0.007 J[14,16](SD/FC) 0.117 0.115 -0.232 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) -0.713 -1.177 -1.539 iso= -1.143 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8916 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0858 -0.0970 -0.2358 -2.7135 -1.8278 0.3166 -0.4942 0.0216 -1.8822 Paramagnetic contribution to J (Hz): 0.0081 0.0362 0.2140 2.6577 1.7724 -0.3118 0.4734 -0.0160 1.8425 Fermi-contact contribution to J (Hz): -0.0271 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 0.0000 -0.0271 Spin-dipolar contribution to J (Hz): 0.0174 0.0056 -0.0004 0.0012 0.0186 0.0007 -0.0006 0.0002 0.0101 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0631 0.0577 0.0211 0.0577 -0.0090 -0.0148 0.0211 -0.0148 0.0721 Total spin-spin coupling tensor J (Hz): 0.0211 0.0024 -0.0012 0.0030 -0.0728 -0.0093 -0.0003 -0.0090 0.0154 Diagonalized JT*J matrix: J[14,17](DSO) -1.922 -0.007 -1.695 iso= -1.208 J[14,17](PSO) 1.880 0.098 1.645 iso= 1.208 J[14,17](FC) -0.027 -0.027 -0.027 iso= -0.027 J[14,17](SD) 0.010 0.018 0.018 iso= 0.015 J[14,17](SD/FC) 0.075 -0.059 -0.015 iso= -0.000 --------------- --------------- --------------- --------------- J[14,17](Total) 0.016 0.021 -0.074 iso= -0.012 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7896 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0580 -0.0146 0.3271 -0.3140 -7.1852 1.1144 -3.8419 -8.5883 7.0434 Paramagnetic contribution to J (Hz): 4.8726 0.3685 -0.7102 0.5933 6.5324 -1.5287 3.3892 7.5450 -4.6900 Fermi-contact contribution to J (Hz): -14.6617 0.0000 0.0000 0.0000 -14.6617 0.0000 0.0000 0.0000 -14.6617 Spin-dipolar contribution to J (Hz): 0.0474 0.4434 0.2883 0.4723 0.6713 0.4466 -0.2455 -0.3305 0.7001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.2923 -3.1019 -0.2918 -3.1019 -0.7559 -0.2757 -0.2918 -0.2757 -1.5361 Total spin-spin coupling tensor J (Hz): -13.5073 -2.3046 -0.3866 -2.3504 -15.3990 -0.2434 -0.9899 -1.6495 -13.1443 Diagonalized JT*J matrix: J[15,16](DSO) -6.275 8.158 -8.083 iso= -2.067 J[15,16](PSO) 4.962 -5.578 7.331 iso= 2.238 J[15,16](FC) -14.662 -14.662 -14.662 iso= -14.662 J[15,16](SD) -0.182 0.683 0.917 iso= 0.473 J[15,16](SD/FC) 4.218 -1.421 -2.797 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) -11.939 -12.819 -17.292 iso= -14.017 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 9 H 13 H 14 H 15 H 16 H 17 H 9 H 0.000 0.000 0.000 0.017 0.000 2.506 13 H 0.000 0.000 -0.213 -12.099 -11.683 0.000 14 H 0.000 -0.213 0.000 -0.804 -1.143 -0.012 15 H 0.017 -12.099 -0.804 0.000 -14.017 0.000 16 H 0.000 -11.683 -1.143 -14.017 0.000 0.000 17 H 2.506 0.000 -0.012 0.000 0.000 0.000 NMR spin-spin coupling calculation done in 7.7 sec Maximum memory used throughout the entire PROP-calculation: 333.5 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs It goes without saying that in many instances, there are alternative algorithms to achieve similar results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also fully appreciative of our colleagues work. Hence this citation list should not be read as indicating that the listed papers, which are focused on our own work, are the only ones worth citing. It simply meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.70019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 1557.602 sec (= 25.960 min) Startup calculation ... 21.612 sec (= 0.360 min) 1.4 % SCF iterations ... 1086.967 sec (= 18.116 min) 69.8 % Property integrals ... 10.614 sec (= 0.177 min) 0.7 % SCF Response ... 429.122 sec (= 7.152 min) 27.6 % Property calculations ... 9.288 sec (= 0.155 min) 0.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 25 minutes 57 seconds 850 msec