***************** * 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 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) 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 SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:53:24 2026 * Host name: algochem-pc1 * Process ID: 30820 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,6} *********************************** *************************************** 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> %PAL NPROCS 10 END | 4> | 5> *xyzfile 0 1 orca_opt.xyz | 6> | 7> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.196271 -0.360788 0.269338 C 1.960213 0.022831 0.630969 C 0.721692 -0.092523 -0.224364 C 0.114099 1.275910 -0.474580 C -1.206965 1.538702 -0.404286 C -2.248945 0.488596 -0.119608 C -1.682933 -0.930854 -0.259604 C -0.312641 -1.044724 0.416711 H 4.057513 -0.251652 0.946952 H 3.391842 -0.801580 -0.723178 H 1.799933 0.463729 1.633280 H 1.034978 -0.516744 -1.208341 H 0.820679 2.087457 -0.718444 H -1.558074 2.571128 -0.575411 H -2.657425 0.642082 0.907315 H -3.119233 0.631144 -0.797018 H -2.389250 -1.673503 0.165665 H -1.577048 -1.177244 -1.339143 H 0.070170 -2.085133 0.378695 H -0.414879 -0.786832 1.495050 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 6.040077 -0.681791 0.508975 1 C 6.0000 0 12.011 3.704266 0.043144 1.192359 2 C 6.0000 0 12.011 1.363800 -0.174843 -0.423987 3 C 6.0000 0 12.011 0.215616 2.411120 -0.896826 4 C 6.0000 0 12.011 -2.280833 2.907725 -0.763990 5 C 6.0000 0 12.011 -4.249890 0.923313 -0.226026 6 C 6.0000 0 12.011 -3.180282 -1.759059 -0.490580 7 C 6.0000 0 12.011 -0.590806 -1.974242 0.787470 8 H 1.0000 0 1.008 7.667588 -0.475553 1.789480 9 H 1.0000 0 1.008 6.409652 -1.514767 -1.366608 10 H 1.0000 0 1.008 3.401380 0.876321 3.086452 11 H 1.0000 0 1.008 1.955825 -0.976505 -2.283434 12 H 1.0000 0 1.008 1.550859 3.944722 -1.357662 13 H 1.0000 0 1.008 -2.944333 4.858728 -1.087369 14 H 1.0000 0 1.008 -5.021805 1.213359 1.714577 15 H 1.0000 0 1.008 -5.894496 1.192689 -1.506146 16 H 1.0000 0 1.008 -4.515028 -3.162462 0.313061 17 H 1.0000 0 1.008 -2.980189 -2.224669 -2.530614 18 H 1.0000 0 1.008 0.132602 -3.940330 0.715630 19 H 1.0000 0 1.008 -0.784008 -1.486897 2.825235 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343793100401 0.00000000 0.00000000 C 2 1 0 1.509581184848 125.47652677 0.00000000 C 3 2 1 1.518020479372 110.66435676 240.40194644 C 4 3 2 1.348781292054 123.99186031 223.59201569 C 5 4 3 1.506481495180 123.46907981 357.54106643 C 6 5 4 1.534537965206 111.86502073 346.13947571 C 7 6 5 1.532340863316 110.99671329 44.61582733 H 1 2 3 1.101276160668 121.69969813 180.28266316 H 1 2 3 1.103464368959 121.27289181 0.20761381 H 2 1 3 1.106665290648 119.38592289 179.94860546 H 3 2 1 1.116388064772 107.34960400 358.07841670 H 4 3 2 1.103328364588 116.30627443 43.06541603 H 5 4 3 1.103840903836 119.05799794 178.37432524 H 6 5 4 1.115788828822 109.34432480 108.56992522 H 6 5 4 1.112027627061 109.68437799 223.04646302 H 7 6 5 1.109623793928 110.44663386 167.54278961 H 7 6 5 1.112350717106 109.18025775 284.34606457 H 8 7 6 1.109252164865 111.29588551 176.13927625 H 8 7 6 1.113452240210 109.15471527 59.01391461 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539400940411 0.00000000 0.00000000 C 2 1 0 2.852695016282 125.47652677 0.00000000 C 3 2 1 2.868642971698 110.66435676 240.40194644 C 4 3 2 2.548827256539 123.99186031 223.59201569 C 5 4 3 2.846837451711 123.46907981 357.54106643 C 6 5 4 2.899856496345 111.86502073 346.13947571 C 7 6 5 2.895704575484 110.99671329 44.61582733 H 1 2 3 2.081110341479 121.69969813 180.28266316 H 1 2 3 2.085245455872 121.27289181 0.20761381 H 2 1 3 2.091294321241 119.38592289 179.94860546 H 3 2 1 2.109667701598 107.34960400 358.07841670 H 4 3 2 2.084988444859 116.30627443 43.06541603 H 5 4 3 2.085957003671 119.05799794 178.37432524 H 6 5 4 2.108535309763 109.34432480 108.56992522 H 6 5 4 2.101427668501 109.68437799 223.04646302 H 7 6 5 2.096885082206 110.44663386 167.54278961 H 7 6 5 2.102038220201 109.18025775 284.34606457 H 8 7 6 2.096182805054 111.29588551 176.13927625 H 8 7 6 2.104119797198 109.15471527 59.01391461 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8H basis set group => 2 Atom 9H basis set group => 2 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ 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 ... 20 Number of basis functions ... 972 Number of shells ... 292 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 ... 4252 # of shells in Aux-J ... 1004 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 4252 # of shells in Aux-JK ... 1004 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 4252 # of shells in Aux-C ... 1004 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 292 => 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 ... 42778 Shell pairs after pre-screening ... 35474 Total number of primitive shell pairs ... 106558 Primitive shell pairs kept ... 65172 la=0 lb=0: 3605 shell pairs la=1 lb=0: 8552 shell pairs la=1 lb=1: 4906 shell pairs la=2 lb=0: 4331 shell pairs la=2 lb=1: 4956 shell pairs la=2 lb=2: 1288 shell pairs la=3 lb=0: 2109 shell pairs la=3 lb=1: 2323 shell pairs la=3 lb=2: 1190 shell pairs la=3 lb=3: 290 shell pairs la=4 lb=0: 632 shell pairs la=4 lb=1: 721 shell pairs la=4 lb=2: 371 shell pairs la=4 lb=3: 168 shell pairs la=4 lb=4: 32 shell pairs Checking whether 4 symmetric matrices of dimension 972 fit in memory :Max Core in MB = 4096.00 MB in use = 52.49 MB left = 4043.51 MB needed = 14.43 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.603266454658 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.564e-06 Time for diagonalization ... 0.117 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.055 sec Total time needed ... 0.177 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 ... 90592 Total number of batches ... 1426 Average number of points per batch ... 63 Average number of grid points per atom ... 4530 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 2.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 91.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- 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 .... 4252 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 60 Basis Dimension Dim .... 972 Nuclear Repulsion ENuc .... 357.6032664547 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 ( 0.2 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 59.991934861 EX = -44.384952125 EC = -1.952427195 EX+EC = -46.337379321 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.8 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.4 sec Maximum memory used throughout the entire GUESS-calculation: 88.1 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- 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 -312.0018618205266421 0.00e+00 1.17e-03 2.48e-02 1.59e-01 0.700 3.6 2 -312.1096922558455162 -1.08e-01 8.43e-04 1.53e-02 8.16e-02 0.700 3.6 ***Turning on AO-DIIS*** 3 -312.1496314649058377 -3.99e-02 4.43e-04 1.01e-02 2.88e-02 0.700 3.3 4 -312.1728062314648469 -2.32e-02 9.83e-04 3.04e-02 1.47e-02 0.000 3.0 5 -312.2245080805229236 -5.17e-02 1.17e-04 2.09e-03 6.52e-03 0.000 3.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -312.2249484587457573 -4.40e-04 5.03e-05 8.35e-04 1.28e-03 3.1 *** Restarting incremental Fock matrix formation *** 7 -312.2249762044308454 -2.77e-05 5.86e-05 1.27e-03 2.72e-04 3.1 8 -312.2249746249904092 1.58e-06 1.96e-05 4.18e-04 6.99e-04 2.5 9 -312.2249798497518896 -5.22e-06 2.02e-05 4.09e-04 2.20e-04 2.5 10 -312.2249797632099444 8.65e-08 4.65e-06 1.36e-04 9.81e-05 2.5 11 -312.2249807942812367 -1.03e-06 5.52e-06 1.14e-04 6.29e-05 2.4 12 -312.2249807956061431 -1.32e-09 1.77e-06 5.30e-05 9.26e-05 2.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -312.22498084783808 Eh -8496.07366 eV Components: Nuclear Repulsion : 357.60326645465841 Eh 9730.87959 eV Electronic Energy : -669.82824730249649 Eh -18226.95325 eV One Electron Energy: -1127.64960895311128 Eh -30684.90585 eV Two Electron Energy: 457.82136165061479 Eh 12457.95260 eV Virial components: Potential Energy : -622.64144966533320 Eh -16942.93521 eV Kinetic Energy : 310.41646881749512 Eh 8446.86155 eV Virial Ratio : 2.00582608273727 DFT components: N(Alpha) : 30.000020102465 electrons N(Beta) : 30.000020102465 electrons N(Total) : 60.000040204929 electrons E(X) : -45.978478354521 Eh E(C) : -1.952394903110 Eh E(XC) : -47.930873257631 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3249e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.3038e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7709e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.2755e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.2642e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5677e-04 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.001159 -272.1454 1 2.0000 -9.993534 -271.9379 2 2.0000 -9.992955 -271.9221 3 2.0000 -9.990001 -271.8417 4 2.0000 -9.989779 -271.8357 5 2.0000 -9.987529 -271.7745 6 2.0000 -9.985534 -271.7202 7 2.0000 -9.984536 -271.6930 8 2.0000 -0.779778 -21.2188 9 2.0000 -0.723560 -19.6891 10 2.0000 -0.683457 -18.5978 11 2.0000 -0.664534 -18.0829 12 2.0000 -0.573937 -15.6176 13 2.0000 -0.551825 -15.0159 14 2.0000 -0.509291 -13.8585 15 2.0000 -0.471626 -12.8336 16 2.0000 -0.449448 -12.2301 17 2.0000 -0.411782 -11.2052 18 2.0000 -0.397359 -10.8127 19 2.0000 -0.388135 -10.5617 20 2.0000 -0.370858 -10.0916 21 2.0000 -0.353341 -9.6149 22 2.0000 -0.349488 -9.5100 23 2.0000 -0.332481 -9.0473 24 2.0000 -0.318660 -8.6712 25 2.0000 -0.294347 -8.0096 26 2.0000 -0.282274 -7.6811 27 2.0000 -0.277152 -7.5417 28 2.0000 -0.232304 -6.3213 29 2.0000 -0.215107 -5.8534 30 0.0000 -0.033052 -0.8994 31 0.0000 -0.009571 -0.2605 32 0.0000 -0.000958 -0.0261 33 0.0000 0.006519 0.1774 34 0.0000 0.013394 0.3645 35 0.0000 0.018298 0.4979 36 0.0000 0.033056 0.8995 37 0.0000 0.035027 0.9531 38 0.0000 0.042241 1.1494 39 0.0000 0.044620 1.2142 40 0.0000 0.060355 1.6424 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.239563 1 C : -0.126710 2 C : -0.008466 3 C : -0.174234 4 C : -0.154383 5 C : -0.176906 6 C : -0.259040 7 C : -0.255142 8 H : 0.115539 9 H : 0.096376 10 H : 0.107546 11 H : 0.097431 12 H : 0.127423 13 H : 0.109400 14 H : 0.124118 15 H : 0.115588 16 H : 0.119945 17 H : 0.126837 18 H : 0.126803 19 H : 0.127438 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.255198 s : 3.255198 pz : 1.011732 p : 2.919692 px : 0.929069 py : 0.978892 dz2 : 0.009167 d : 0.058613 dxz : 0.021844 dyz : 0.005216 dx2y2 : 0.011456 dxy : 0.010930 f0 : 0.000416 f : 0.005591 f+1 : 0.001002 f-1 : 0.000620 f+2 : 0.000836 f-2 : 0.000487 f+3 : 0.001232 f-3 : 0.000998 g0 : 0.000047 g : 0.000470 g+1 : 0.000059 g-1 : 0.000035 g+2 : 0.000066 g-2 : 0.000025 g+3 : 0.000061 g-3 : 0.000040 g+4 : 0.000075 g-4 : 0.000063 1 C s : 3.224682 s : 3.224682 pz : 0.991372 p : 2.810444 px : 0.875374 py : 0.943698 dz2 : 0.022460 d : 0.082590 dxz : 0.010290 dyz : 0.009151 dx2y2 : 0.015492 dxy : 0.025198 f0 : 0.000762 f : 0.008415 f+1 : 0.001894 f-1 : 0.000633 f+2 : 0.001128 f-2 : 0.001064 f+3 : 0.001372 f-3 : 0.001562 g0 : 0.000052 g : 0.000578 g+1 : 0.000085 g-1 : 0.000042 g+2 : 0.000075 g-2 : 0.000029 g+3 : 0.000072 g-3 : 0.000068 g+4 : 0.000082 g-4 : 0.000073 2 C s : 3.286613 s : 3.286613 pz : 0.923150 p : 2.594223 px : 0.824644 py : 0.846429 dz2 : 0.028899 d : 0.118381 dxz : 0.017444 dyz : 0.022518 dx2y2 : 0.027726 dxy : 0.021794 f0 : 0.000802 f : 0.008717 f+1 : 0.001446 f-1 : 0.000977 f+2 : 0.001007 f-2 : 0.001226 f+3 : 0.001356 f-3 : 0.001904 g0 : 0.000038 g : 0.000532 g+1 : 0.000061 g-1 : 0.000048 g+2 : 0.000045 g-2 : 0.000068 g+3 : 0.000077 g-3 : 0.000059 g+4 : 0.000065 g-4 : 0.000071 3 C s : 3.277376 s : 3.277376 pz : 0.968149 p : 2.813697 px : 0.882181 py : 0.963368 dz2 : 0.004835 d : 0.074112 dxz : 0.019462 dyz : 0.012447 dx2y2 : 0.010030 dxy : 0.027338 f0 : 0.001121 f : 0.008473 f+1 : 0.000823 f-1 : 0.000613 f+2 : 0.001046 f-2 : 0.000671 f+3 : 0.001772 f-3 : 0.002427 g0 : 0.000022 g : 0.000575 g+1 : 0.000066 g-1 : 0.000025 g+2 : 0.000044 g-2 : 0.000023 g+3 : 0.000078 g-3 : 0.000032 g+4 : 0.000156 g-4 : 0.000130 4 C s : 3.265395 s : 3.265395 pz : 0.967045 p : 2.798926 px : 0.862567 py : 0.969314 dz2 : 0.007295 d : 0.081290 dxz : 0.025643 dyz : 0.006085 dx2y2 : 0.027845 dxy : 0.014423 f0 : 0.000968 f : 0.008192 f+1 : 0.000873 f-1 : 0.000760 f+2 : 0.000769 f-2 : 0.000706 f+3 : 0.001887 f-3 : 0.002229 g0 : 0.000026 g : 0.000579 g+1 : 0.000066 g-1 : 0.000015 g+2 : 0.000045 g-2 : 0.000032 g+3 : 0.000063 g-3 : 0.000039 g+4 : 0.000133 g-4 : 0.000161 5 C s : 3.271734 s : 3.271734 pz : 1.009592 p : 2.797099 px : 0.938744 py : 0.848762 dz2 : 0.020021 d : 0.100610 dxz : 0.024331 dyz : 0.015719 dx2y2 : 0.024469 dxy : 0.016069 f0 : 0.000814 f : 0.007000 f+1 : 0.000576 f-1 : 0.000801 f+2 : 0.000939 f-2 : 0.000966 f+3 : 0.001338 f-3 : 0.001567 g0 : 0.000053 g : 0.000464 g+1 : 0.000070 g-1 : 0.000035 g+2 : 0.000029 g-2 : 0.000045 g+3 : 0.000045 g-3 : 0.000022 g+4 : 0.000086 g-4 : 0.000079 6 C s : 3.303227 s : 3.303227 pz : 1.035704 p : 2.847921 px : 0.902935 py : 0.909282 dz2 : 0.031468 d : 0.100271 dxz : 0.013269 dyz : 0.016091 dx2y2 : 0.011177 dxy : 0.028267 f0 : 0.000883 f : 0.007167 f+1 : 0.001058 f-1 : 0.000548 f+2 : 0.000879 f-2 : 0.001091 f+3 : 0.001084 f-3 : 0.001624 g0 : 0.000065 g : 0.000454 g+1 : 0.000051 g-1 : 0.000053 g+2 : 0.000039 g-2 : 0.000016 g+3 : 0.000049 g-3 : 0.000030 g+4 : 0.000087 g-4 : 0.000065 7 C s : 3.300214 s : 3.300214 pz : 1.020270 p : 2.840111 px : 0.823784 py : 0.996057 dz2 : 0.035926 d : 0.107050 dxz : 0.012907 dyz : 0.010790 dx2y2 : 0.025491 dxy : 0.021937 f0 : 0.000617 f : 0.007316 f+1 : 0.001443 f-1 : 0.000783 f+2 : 0.000904 f-2 : 0.000973 f+3 : 0.001233 f-3 : 0.001363 g0 : 0.000070 g : 0.000451 g+1 : 0.000045 g-1 : 0.000040 g+2 : 0.000037 g-2 : 0.000032 g+3 : 0.000050 g-3 : 0.000044 g+4 : 0.000050 g-4 : 0.000083 8 H s : 0.836740 s : 0.836740 pz : 0.012948 p : 0.043262 px : 0.013586 py : 0.016728 dz2 : 0.000943 d : 0.004374 dxz : 0.001197 dyz : 0.000470 dx2y2 : 0.000866 dxy : 0.000897 f0 : 0.000009 f : 0.000085 f+1 : 0.000015 f-1 : 0.000000 f+2 : 0.000045 f-2 : 0.000003 f+3 : 0.000011 f-3 : 0.000003 9 H s : 0.854048 s : 0.854048 pz : 0.016475 p : 0.045023 px : 0.011336 py : 0.017212 dz2 : 0.001418 d : 0.004467 dxz : 0.001215 dyz : 0.001189 dx2y2 : 0.000326 dxy : 0.000319 f0 : 0.000019 f : 0.000085 f+1 : 0.000008 f-1 : 0.000048 f+2 : 0.000005 f-2 : 0.000005 f+3 : 0.000001 f-3 : 0.000000 10 H s : 0.845201 s : 0.845201 pz : 0.017037 p : 0.042300 px : 0.008932 py : 0.016331 dz2 : 0.001610 d : 0.004874 dxz : 0.001323 dyz : 0.001273 dx2y2 : 0.000305 dxy : 0.000363 f0 : 0.000021 f : 0.000080 f+1 : 0.000003 f-1 : 0.000049 f+2 : 0.000005 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 11 H s : 0.840733 s : 0.840733 pz : 0.019582 p : 0.054724 px : 0.019093 py : 0.016049 dz2 : 0.002103 d : 0.007028 dxz : 0.001966 dyz : 0.001689 dx2y2 : 0.000544 dxy : 0.000727 f0 : 0.000012 f : 0.000084 f+1 : 0.000022 f-1 : 0.000036 f+2 : 0.000001 f-2 : 0.000012 f+3 : 0.000001 f-3 : -0.000000 12 H s : 0.826040 s : 0.826040 pz : 0.016537 p : 0.041632 px : 0.011293 py : 0.013802 dz2 : 0.000627 d : 0.004825 dxz : 0.000697 dyz : 0.000710 dx2y2 : 0.001548 dxy : 0.001243 f0 : 0.000008 f : 0.000081 f+1 : 0.000008 f-1 : 0.000010 f+2 : -0.000000 f-2 : 0.000014 f+3 : 0.000032 f-3 : 0.000008 13 H s : 0.843036 s : 0.843036 pz : 0.017574 p : 0.042640 px : 0.009744 py : 0.015322 dz2 : 0.000577 d : 0.004843 dxz : 0.000265 dyz : 0.001167 dx2y2 : 0.001530 dxy : 0.001306 f0 : 0.000005 f : 0.000080 f+1 : 0.000002 f-1 : 0.000022 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000030 f-3 : 0.000013 14 H s : 0.828032 s : 0.828032 pz : 0.009948 p : 0.042207 px : 0.018355 py : 0.013904 dz2 : 0.001384 d : 0.005559 dxz : 0.001803 dyz : 0.001513 dx2y2 : 0.000335 dxy : 0.000524 f0 : 0.000026 f : 0.000085 f+1 : 0.000044 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000000 f-3 : 0.000001 15 H s : 0.838065 s : 0.838065 pz : 0.011999 p : 0.040537 px : 0.014993 py : 0.013544 dz2 : 0.001445 d : 0.005723 dxz : 0.001172 dyz : 0.000577 dx2y2 : 0.001053 dxy : 0.001477 f0 : 0.000012 f : 0.000086 f+1 : 0.000014 f-1 : -0.000000 f+2 : 0.000039 f-2 : 0.000004 f+3 : 0.000012 f-3 : 0.000005 16 H s : 0.836556 s : 0.836556 pz : 0.012664 p : 0.037842 px : 0.012193 py : 0.012985 dz2 : 0.001024 d : 0.005571 dxz : 0.000789 dyz : 0.000729 dx2y2 : 0.001802 dxy : 0.001227 f0 : 0.000016 f : 0.000086 f+1 : 0.000003 f-1 : 0.000002 f+2 : -0.000001 f-2 : 0.000031 f+3 : 0.000020 f-3 : 0.000016 17 H s : 0.823762 s : 0.823762 pz : 0.013581 p : 0.043859 px : 0.014193 py : 0.016085 dz2 : 0.001491 d : 0.005459 dxz : 0.001763 dyz : 0.001726 dx2y2 : 0.000242 dxy : 0.000238 f0 : 0.000054 f : 0.000083 f+1 : 0.000006 f-1 : 0.000020 f+2 : 0.000002 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 18 H s : 0.828127 s : 0.828127 pz : 0.013887 p : 0.039395 px : 0.012413 py : 0.013095 dz2 : 0.000532 d : 0.005590 dxz : 0.000304 dyz : 0.001506 dx2y2 : 0.001611 dxy : 0.001637 f0 : 0.000001 f : 0.000085 f+1 : 0.000004 f-1 : 0.000027 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000039 f-3 : 0.000012 19 H s : 0.824668 s : 0.824668 pz : 0.013802 p : 0.042385 px : 0.014733 py : 0.013850 dz2 : 0.001693 d : 0.005426 dxz : 0.001849 dyz : 0.001406 dx2y2 : 0.000254 dxy : 0.000224 f0 : 0.000054 f : 0.000083 f+1 : 0.000006 f-1 : 0.000022 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.226367 1 C : 0.070772 2 C : -0.074369 3 C : 0.096789 4 C : 0.091972 5 C : 0.091335 6 C : 0.115210 7 C : 0.120510 8 H : -0.098715 9 H : -0.096333 10 H : -0.068962 11 H : -0.039034 12 H : -0.071210 13 H : -0.076531 14 H : -0.048702 15 H : -0.050409 16 H : -0.052883 17 H : -0.046513 18 H : -0.046416 19 H : -0.042880 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.573258 s : 2.573258 pz : 0.955101 p : 2.795051 px : 1.013659 py : 0.826291 dz2 : 0.067022 d : 0.365426 dxz : 0.136640 dyz : 0.033371 dx2y2 : 0.075654 dxy : 0.052739 f0 : 0.004898 f : 0.037529 f+1 : 0.007733 f-1 : 0.003838 f+2 : 0.005651 f-2 : 0.004170 f+3 : 0.006699 f-3 : 0.004540 g0 : 0.000169 g : 0.002368 g+1 : 0.000122 g-1 : 0.000319 g+2 : 0.000306 g-2 : 0.000196 g+3 : 0.000350 g-3 : 0.000186 g+4 : 0.000386 g-4 : 0.000334 1 C s : 2.561955 s : 2.561955 pz : 0.932529 p : 2.746873 px : 1.006873 py : 0.807471 dz2 : 0.122451 d : 0.564557 dxz : 0.158025 dyz : 0.054767 dx2y2 : 0.108591 dxy : 0.120723 f0 : 0.006194 f : 0.052983 f+1 : 0.013367 f-1 : 0.004050 f+2 : 0.006415 f-2 : 0.008221 f+3 : 0.007988 f-3 : 0.006748 g0 : 0.000164 g : 0.002859 g+1 : 0.000290 g-1 : 0.000342 g+2 : 0.000345 g-2 : 0.000197 g+3 : 0.000345 g-3 : 0.000336 g+4 : 0.000418 g-4 : 0.000422 2 C s : 2.498791 s : 2.498791 pz : 0.931884 p : 2.770424 px : 0.917647 py : 0.920893 dz2 : 0.137521 d : 0.728494 dxz : 0.145408 dyz : 0.127589 dx2y2 : 0.159319 dxy : 0.158657 f0 : 0.007471 f : 0.074325 f+1 : 0.012044 f-1 : 0.009405 f+2 : 0.008954 f-2 : 0.010287 f+3 : 0.011774 f-3 : 0.014389 g0 : 0.000175 g : 0.002335 g+1 : 0.000268 g-1 : 0.000239 g+2 : 0.000166 g-2 : 0.000289 g+3 : 0.000288 g-3 : 0.000267 g+4 : 0.000339 g-4 : 0.000304 3 C s : 2.554229 s : 2.554229 pz : 0.793304 p : 2.751123 px : 1.027085 py : 0.930734 dz2 : 0.041178 d : 0.542203 dxz : 0.085099 dyz : 0.061015 dx2y2 : 0.141934 dxy : 0.212976 f0 : 0.003596 f : 0.052771 f+1 : 0.004480 f-1 : 0.003563 f+2 : 0.008097 f-2 : 0.004030 f+3 : 0.012644 f-3 : 0.016362 g0 : 0.000128 g : 0.002885 g+1 : 0.000489 g-1 : 0.000237 g+2 : 0.000302 g-2 : 0.000325 g+3 : 0.000224 g-3 : 0.000111 g+4 : 0.000668 g-4 : 0.000399 4 C s : 2.557741 s : 2.557741 pz : 0.783683 p : 2.748620 px : 1.012972 py : 0.951966 dz2 : 0.047512 d : 0.545863 dxz : 0.109730 dyz : 0.029800 dx2y2 : 0.181024 dxy : 0.177797 f0 : 0.002907 f : 0.052919 f+1 : 0.005195 f-1 : 0.004056 f+2 : 0.005615 f-2 : 0.005816 f+3 : 0.013633 f-3 : 0.015698 g0 : 0.000168 g : 0.002884 g+1 : 0.000474 g-1 : 0.000156 g+2 : 0.000368 g-2 : 0.000396 g+3 : 0.000143 g-3 : 0.000120 g+4 : 0.000369 g-4 : 0.000690 5 C s : 2.495864 s : 2.495864 pz : 0.945691 p : 2.767068 px : 0.923305 py : 0.898072 dz2 : 0.094242 d : 0.583396 dxz : 0.125382 dyz : 0.088937 dx2y2 : 0.140677 dxy : 0.134157 f0 : 0.007319 f : 0.060501 f+1 : 0.006989 f-1 : 0.006582 f+2 : 0.009326 f-2 : 0.007687 f+3 : 0.010549 f-3 : 0.012048 g0 : 0.000106 g : 0.001836 g+1 : 0.000189 g-1 : 0.000199 g+2 : 0.000163 g-2 : 0.000181 g+3 : 0.000248 g-3 : 0.000138 g+4 : 0.000319 g-4 : 0.000293 6 C s : 2.493539 s : 2.493539 pz : 0.938758 p : 2.748511 px : 0.904113 py : 0.905639 dz2 : 0.137406 d : 0.581514 dxz : 0.089310 dyz : 0.086870 dx2y2 : 0.108883 dxy : 0.159045 f0 : 0.009406 f : 0.059468 f+1 : 0.006992 f-1 : 0.005431 f+2 : 0.007359 f-2 : 0.009606 f+3 : 0.009068 f-3 : 0.011606 g0 : 0.000178 g : 0.001758 g+1 : 0.000115 g-1 : 0.000249 g+2 : 0.000221 g-2 : 0.000050 g+3 : 0.000229 g-3 : 0.000182 g+4 : 0.000362 g-4 : 0.000173 7 C s : 2.491140 s : 2.491140 pz : 0.924470 p : 2.745850 px : 0.891008 py : 0.930372 dz2 : 0.160865 d : 0.581394 dxz : 0.105778 dyz : 0.048305 dx2y2 : 0.137860 dxy : 0.128587 f0 : 0.007263 f : 0.059343 f+1 : 0.010023 f-1 : 0.007464 f+2 : 0.007222 f-2 : 0.007848 f+3 : 0.009863 f-3 : 0.009660 g0 : 0.000290 g : 0.001762 g+1 : 0.000095 g-1 : 0.000102 g+2 : 0.000205 g-2 : 0.000189 g+3 : 0.000174 g-3 : 0.000228 g+4 : 0.000101 g-4 : 0.000380 8 H s : 0.793583 s : 0.793583 pz : 0.084786 p : 0.241923 px : 0.090687 py : 0.066451 dz2 : 0.014585 d : 0.061580 dxz : 0.015916 dyz : 0.007224 dx2y2 : 0.011545 dxy : 0.012309 f0 : 0.000167 f : 0.001628 f+1 : 0.000454 f-1 : 0.000031 f+2 : 0.000296 f-2 : 0.000307 f+3 : 0.000160 f-3 : 0.000213 9 H s : 0.789915 s : 0.789915 pz : 0.112362 p : 0.242902 px : 0.055953 py : 0.074586 dz2 : 0.019220 d : 0.061898 dxz : 0.018259 dyz : 0.016406 dx2y2 : 0.003829 dxy : 0.004184 f0 : 0.000447 f : 0.001619 f+1 : 0.000360 f-1 : 0.000347 f+2 : 0.000208 f-2 : 0.000214 f+3 : 0.000024 f-3 : 0.000018 10 H s : 0.771181 s : 0.771181 pz : 0.111486 p : 0.232887 px : 0.051488 py : 0.069913 dz2 : 0.020392 d : 0.063230 dxz : 0.018225 dyz : 0.016812 dx2y2 : 0.003709 dxy : 0.004090 f0 : 0.000472 f : 0.001664 f+1 : 0.000369 f-1 : 0.000378 f+2 : 0.000195 f-2 : 0.000212 f+3 : 0.000021 f-3 : 0.000017 11 H s : 0.736278 s : 0.736278 pz : 0.106798 p : 0.233496 px : 0.059381 py : 0.067316 dz2 : 0.021301 d : 0.067531 dxz : 0.018838 dyz : 0.016934 dx2y2 : 0.004785 dxy : 0.005673 f0 : 0.000457 f : 0.001729 f+1 : 0.000384 f-1 : 0.000358 f+2 : 0.000236 f-2 : 0.000237 f+3 : 0.000041 f-3 : 0.000016 12 H s : 0.771079 s : 0.771079 pz : 0.067146 p : 0.234842 px : 0.078718 py : 0.088978 dz2 : 0.006685 d : 0.063594 dxz : 0.009450 dyz : 0.010274 dx2y2 : 0.020614 dxy : 0.016571 f0 : 0.000158 f : 0.001695 f+1 : 0.000136 f-1 : 0.000159 f+2 : 0.000077 f-2 : 0.000327 f+3 : 0.000391 f-3 : 0.000448 13 H s : 0.777636 s : 0.777636 pz : 0.065500 p : 0.234191 px : 0.057391 py : 0.111301 dz2 : 0.005974 d : 0.063021 dxz : 0.002967 dyz : 0.016331 dx2y2 : 0.018133 dxy : 0.019616 f0 : 0.000177 f : 0.001683 f+1 : 0.000051 f-1 : 0.000207 f+2 : 0.000200 f-2 : 0.000170 f+3 : 0.000394 f-3 : 0.000484 14 H s : 0.746101 s : 0.746101 pz : 0.110370 p : 0.235804 px : 0.068145 py : 0.057289 dz2 : 0.020439 d : 0.065134 dxz : 0.020422 dyz : 0.017262 dx2y2 : 0.002804 dxy : 0.004207 f0 : 0.000496 f : 0.001663 f+1 : 0.000447 f-1 : 0.000319 f+2 : 0.000157 f-2 : 0.000213 f+3 : 0.000016 f-3 : 0.000015 15 H s : 0.749913 s : 0.749913 pz : 0.083652 p : 0.233384 px : 0.092926 py : 0.056805 dz2 : 0.017563 d : 0.065425 dxz : 0.015050 dyz : 0.007002 dx2y2 : 0.011444 dxy : 0.014366 f0 : 0.000226 f : 0.001686 f+1 : 0.000444 f-1 : 0.000020 f+2 : 0.000286 f-2 : 0.000304 f+3 : 0.000177 f-3 : 0.000229 16 H s : 0.755361 s : 0.755361 pz : 0.070142 p : 0.230780 px : 0.079390 py : 0.081249 dz2 : 0.011698 d : 0.065049 dxz : 0.010311 dyz : 0.009945 dx2y2 : 0.019004 dxy : 0.014092 f0 : 0.000108 f : 0.001692 f+1 : 0.000245 f-1 : 0.000231 f+2 : 0.000144 f-2 : 0.000278 f+3 : 0.000308 f-3 : 0.000379 17 H s : 0.746947 s : 0.746947 pz : 0.114982 p : 0.232379 px : 0.058224 py : 0.059174 dz2 : 0.020654 d : 0.065498 dxz : 0.021346 dyz : 0.020495 dx2y2 : 0.001566 dxy : 0.001437 f0 : 0.000507 f : 0.001689 f+1 : 0.000518 f-1 : 0.000486 f+2 : 0.000087 f-2 : 0.000083 f+3 : 0.000004 f-3 : 0.000002 18 H s : 0.750509 s : 0.750509 pz : 0.061097 p : 0.228982 px : 0.061680 py : 0.106205 dz2 : 0.005785 d : 0.065227 dxz : 0.002860 dyz : 0.019303 dx2y2 : 0.018272 dxy : 0.019007 f0 : 0.000208 f : 0.001697 f+1 : 0.000058 f-1 : 0.000207 f+2 : 0.000204 f-2 : 0.000150 f+3 : 0.000383 f-3 : 0.000487 19 H s : 0.743234 s : 0.743234 pz : 0.113651 p : 0.232203 px : 0.055846 py : 0.062706 dz2 : 0.021860 d : 0.065752 dxz : 0.021031 dyz : 0.019399 dx2y2 : 0.001829 dxy : 0.001633 f0 : 0.000562 f : 0.001690 f+1 : 0.000525 f-1 : 0.000424 f+2 : 0.000093 f-2 : 0.000081 f+3 : 0.000004 f-3 : 0.000002 ***************************** * 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 C 6.2396 6.0000 -0.2396 3.8541 3.8541 0.0000 1 C 6.1267 6.0000 -0.1267 3.7791 3.7791 -0.0000 2 C 6.0085 6.0000 -0.0085 3.6987 3.6987 0.0000 3 C 6.1742 6.0000 -0.1742 3.7612 3.7612 0.0000 4 C 6.1544 6.0000 -0.1544 3.7961 3.7961 0.0000 5 C 6.1769 6.0000 -0.1769 3.7716 3.7716 -0.0000 6 C 6.2590 6.0000 -0.2590 3.7605 3.7605 0.0000 7 C 6.2551 6.0000 -0.2551 3.7137 3.7137 0.0000 8 H 0.8845 1.0000 0.1155 1.0223 1.0223 0.0000 9 H 0.9036 1.0000 0.0964 1.0456 1.0456 0.0000 10 H 0.8925 1.0000 0.1075 1.0247 1.0247 -0.0000 11 H 0.9026 1.0000 0.0974 1.0294 1.0294 0.0000 12 H 0.8726 1.0000 0.1274 1.0133 1.0133 0.0000 13 H 0.8906 1.0000 0.1094 1.0173 1.0173 0.0000 14 H 0.8759 1.0000 0.1241 0.9973 0.9973 -0.0000 15 H 0.8844 1.0000 0.1156 0.9988 0.9988 -0.0000 16 H 0.8801 1.0000 0.1199 0.9950 0.9950 0.0000 17 H 0.8732 1.0000 0.1268 1.0227 1.0227 0.0000 18 H 0.8732 1.0000 0.1268 1.0041 1.0041 0.0000 19 H 0.8726 1.0000 0.1274 1.0220 1.0220 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.7936 B( 0-C , 8-H ) : 1.0031 B( 0-C , 9-H ) : 1.0138 B( 1-C , 2-C ) : 0.9817 B( 1-C , 10-H ) : 1.0028 B( 2-C , 3-C ) : 0.9221 B( 2-C , 7-C ) : 0.8144 B( 2-C , 11-H ) : 0.9732 B( 3-C , 4-C ) : 1.7666 B( 3-C , 12-H ) : 1.0149 B( 4-C , 5-C ) : 0.9608 B( 4-C , 13-H ) : 1.0122 B( 5-C , 6-C ) : 0.8744 B( 5-C , 14-H ) : 0.9645 B( 5-C , 15-H ) : 0.9787 B( 6-C , 7-C ) : 0.8815 B( 6-C , 16-H ) : 0.9886 B( 6-C , 17-H ) : 0.9931 B( 7-C , 18-H ) : 0.9935 B( 7-C , 19-H ) : 0.9780 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 38 sec Total time .... 38.152 sec Sum of individual times .... 36.156 sec ( 94.8%) SCF preparation .... 0.582 sec ( 1.5%) Fock matrix formation .... 31.157 sec ( 81.7%) Startup .... 0.083 sec ( 0.3% of F) Split-RI-J .... 19.900 sec ( 63.9% of F) XC integration .... 12.860 sec ( 41.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.931 sec ( 7.2% of XC) Density eval. .... 4.385 sec ( 34.1% of XC) XC-Functional eval. .... 0.081 sec ( 0.6% of XC) XC-Potential eval. .... 6.480 sec ( 50.4% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.310 sec ( 0.8%) Total Energy calculation .... 0.118 sec ( 0.3%) Population analysis .... 0.169 sec ( 0.4%) Orbital Transformation .... 0.523 sec ( 1.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.083 sec ( 5.5%) SOSCF solution .... 1.213 sec ( 3.2%) Finished LeanSCF after 38.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 110.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 20 Number of basis functions ... 972 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 ( 20 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1039, 0.1724, -0.0318) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.2 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 11.7 sec) DFT XC-terms ... done ( 19.8 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 30 NV= 942 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.2 sec) Recalculating density on grid ... done ( 0.5 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 4.0 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 36.8 sec) Property integrals calculated in 36.9 sec Maximum memory used throughout the entire PROPINT-calculation: 227.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -312.224980847838 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 20 Number of basis functions ... 972 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 ... 0.103938 0.172430 -0.031794 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 60 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 Using XC Grid ... (orca_nmr.grid_cpscf.tmp) Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 972 Dimension of the CPSCF-problem ... 28260 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 = 1.4649e-01 ( 1.0 sec 0/ 3 done) ITERATION 1: ||err||_max = 1.4952e-03 ( 1.0 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.1581e-05 ( 1.1 sec 3/ 3 done) CP-SCF equations solved in 3.1 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 134.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 20 Number of basis functions ... 972 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 ... 0.103938 0.172430 -0.031794 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 ( 20 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 : -312.2249808478380828 Eh Basis : AO X Y Z Electronic contribution: 0.882701500 1.760543298 -0.349775238 Nuclear contribution : -1.126577461 -1.868939803 0.344609350 ----------------------------------------- Total Dipole Moment : -0.243875961 -0.108396505 -0.005165888 ----------------------------------------- Magnitude (a.u.) : 0.266930652 Magnitude (Debye) : 0.678483798 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.146737 0.044865 0.037025 Rotational constants in MHz : 4399.054275 1345.032531 1109.973020 Dipole components along the rotational axes: x,y,z [a.u.] : 0.227843 -0.139019 -0.003640 x,y,z [Debye]: 0.579131 -0.353358 -0.009253 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.6 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 0C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.716 -8.392 -1.462 -9.105 236.740 8.780 -1.185 8.715 252.094 Paramagnetic contribution to the shielding tensor (ppm): -201.855 6.749 -42.381 5.498 -110.134 -63.442 -43.486 -63.851 -260.283 Total shielding tensor (ppm): 67.861 -1.642 -43.843 -3.607 126.606 -54.662 -44.670 -55.136 -8.189 Diagonalized sT*s matrix: sDSO 254.846 272.371 231.333 iso= 252.850 sPSO -298.840 -190.411 -83.020 iso= -190.757 --------------- --------------- --------------- Total -43.993 81.959 148.312 iso= 62.093 Orientation: X 0.3407003 0.9246257 0.1702665 Y 0.2955513 -0.2772515 0.9142106 Z 0.8925093 -0.2611494 -0.3677339 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 272.679 -6.142 5.117 -7.431 246.050 5.285 2.440 5.595 255.968 Paramagnetic contribution to the shielding tensor (ppm): -233.094 13.835 -40.747 17.863 -142.310 -79.456 -25.626 -82.156 -317.756 Total shielding tensor (ppm): 39.585 7.693 -35.630 10.432 103.740 -74.171 -23.187 -76.561 -61.788 Diagonalized sT*s matrix: sDSO 274.323 258.555 241.819 iso= 258.233 sPSO -235.945 -352.140 -105.076 iso= -231.053 --------------- --------------- --------------- Total 38.379 -93.584 136.743 iso= 27.179 Orientation: X 0.9791921 0.0688761 -0.1908899 Y -0.2027454 0.3727427 -0.9055149 Z 0.0087845 0.9253751 0.3789510 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.970 0.430 4.917 2.825 249.451 -8.220 10.711 -11.823 232.611 Paramagnetic contribution to the shielding tensor (ppm): -122.785 0.327 8.424 3.854 -127.911 11.668 0.057 16.353 -91.769 Total shielding tensor (ppm): 126.185 0.756 13.341 6.679 121.540 3.448 10.767 4.529 140.841 Diagonalized sT*s matrix: sDSO 238.695 251.684 240.652 iso= 243.677 sPSO -120.116 -130.353 -91.995 iso= -114.155 --------------- --------------- --------------- Total 118.579 121.331 148.657 iso= 129.522 Orientation: X 0.7721273 0.4085055 0.4867676 Y -0.5493773 0.8140960 0.1882347 Z -0.3193806 -0.4127602 0.8530094 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 268.714 -5.855 -1.903 -6.285 266.226 -8.839 -2.348 -12.686 231.903 Paramagnetic contribution to the shielding tensor (ppm): -228.383 -26.445 19.870 -31.993 -311.599 52.601 20.438 59.234 -104.096 Total shielding tensor (ppm): 40.331 -32.300 17.967 -38.278 -45.374 43.762 18.090 46.548 127.807 Diagonalized sT*s matrix: sDSO 273.421 264.855 228.567 iso= 255.614 sPSO -223.504 -331.699 -88.876 iso= -214.693 --------------- --------------- --------------- Total 49.917 -66.845 139.691 iso= 40.921 Orientation: X 0.8753631 0.4729309 0.1003779 Y -0.4826605 0.8428817 0.2378850 Z 0.0278965 -0.2566842 0.9660926 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 269.249 2.193 -3.268 -0.779 262.417 -8.915 -2.693 -7.072 225.005 Paramagnetic contribution to the shielding tensor (ppm): -220.407 -3.709 9.651 3.366 -320.630 49.089 9.977 47.532 -84.055 Total shielding tensor (ppm): 48.842 -1.516 6.383 2.586 -58.213 40.173 7.284 40.460 140.950 Diagonalized sT*s matrix: sDSO 269.615 263.846 223.209 iso= 252.223 sPSO -222.549 -328.595 -73.947 iso= -208.364 --------------- --------------- --------------- Total 47.067 -64.750 149.262 iso= 43.860 Orientation: X 0.9923499 -0.1003856 0.0718633 Y 0.0851233 0.9779598 0.1906532 Z -0.0894183 -0.1830774 0.9790235 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 247.547 1.577 -0.731 -2.098 246.167 -2.272 -0.966 -0.733 228.569 Paramagnetic contribution to the shielding tensor (ppm): -109.423 5.116 3.475 4.022 -91.818 2.926 2.445 1.477 -75.010 Total shielding tensor (ppm): 138.124 6.693 2.744 1.924 154.349 0.654 1.479 0.744 153.560 Diagonalized sT*s matrix: sDSO 247.466 233.750 241.068 iso= 240.761 sPSO -110.626 -80.594 -85.030 iso= -92.083 --------------- --------------- --------------- Total 136.840 153.156 156.038 iso= 148.678 Orientation: X 0.9680323 -0.0094368 -0.2506479 Y -0.2253165 -0.4717880 -0.8524368 Z -0.1102084 0.8816615 -0.4588323 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.965 0.213 4.423 3.303 248.804 0.646 6.363 1.278 234.779 Paramagnetic contribution to the shielding tensor (ppm): -94.880 -3.164 0.140 -6.927 -98.779 1.773 -7.977 -4.152 -82.631 Total shielding tensor (ppm): 154.085 -2.951 4.563 -3.624 150.025 2.419 -1.614 -2.875 152.149 Diagonalized sT*s matrix: sDSO 249.277 234.487 248.785 iso= 244.183 sPSO -101.156 -82.733 -92.400 iso= -92.096 --------------- --------------- --------------- Total 148.121 151.754 156.384 iso= 152.086 Orientation: X 0.5021702 -0.2217207 0.8358618 Y 0.8559979 0.2647623 -0.4440367 Z -0.1228526 0.9384779 0.3227482 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 253.716 3.509 3.089 5.158 251.727 -7.898 2.717 -6.070 241.228 Paramagnetic contribution to the shielding tensor (ppm): -99.011 -0.709 0.669 3.087 -115.218 6.492 -5.784 11.006 -99.840 Total shielding tensor (ppm): 154.705 2.800 3.758 8.245 136.509 -1.406 -3.067 4.935 141.388 Diagonalized sT*s matrix: sDSO 252.778 238.051 255.843 iso= 248.890 sPSO -118.191 -96.327 -99.551 iso= -104.689 --------------- --------------- --------------- Total 134.587 141.724 156.291 iso= 144.201 Orientation: X -0.2413702 -0.1201446 -0.9629671 Y 0.9397703 0.2185334 -0.2628212 Z -0.2420171 0.9684051 -0.0601609 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 38.023 -1.760 8.150 -1.942 15.294 4.832 8.084 5.408 28.591 Paramagnetic contribution to the shielding tensor (ppm): -8.299 1.120 -7.793 0.586 9.683 -5.381 -9.240 -5.661 -4.884 Total shielding tensor (ppm): 29.724 -0.639 0.357 -1.356 24.977 -0.549 -1.156 -0.253 23.707 Diagonalized sT*s matrix: sDSO 31.774 12.739 37.394 iso= 27.303 sPSO -8.258 12.213 -7.455 iso= -1.166 --------------- --------------- --------------- Total 23.517 24.952 29.940 iso= 26.136 Orientation: X 0.0982727 0.1625840 -0.9817886 Y 0.3368532 0.9228920 0.1865482 Z 0.9364146 -0.3490513 0.0359282 -------------- Nucleus 9H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.475 -3.777 -3.602 -3.234 24.485 7.133 -2.895 6.397 36.498 Paramagnetic contribution to the shielding tensor (ppm): -1.281 2.152 0.793 2.433 0.909 -7.327 2.108 -6.959 -12.897 Total shielding tensor (ppm): 29.194 -1.625 -2.809 -0.801 25.394 -0.193 -0.787 -0.563 23.600 Diagonalized sT*s matrix: sDSO 35.714 21.119 34.625 iso= 30.486 sPSO -12.849 4.237 -4.657 iso= -4.423 --------------- --------------- --------------- Total 22.866 25.355 29.967 iso= 26.063 Orientation: X 0.3314032 0.1363865 -0.9335795 Y 0.2789078 0.9311122 0.2350331 Z 0.9013226 -0.3382733 0.2705343 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.051 -2.348 1.550 -1.924 28.855 5.662 -1.303 7.387 38.961 Paramagnetic contribution to the shielding tensor (ppm): -1.348 2.269 -1.173 2.441 -4.274 -6.113 3.258 -8.347 -15.645 Total shielding tensor (ppm): 28.703 -0.079 0.377 0.517 24.580 -0.451 1.955 -0.959 23.317 Diagonalized sT*s matrix: sDSO 41.955 25.524 30.389 iso= 32.622 sPSO -19.177 -0.645 -1.445 iso= -7.089 --------------- --------------- --------------- Total 22.777 24.879 28.944 iso= 25.533 Orientation: X -0.1762200 0.0610588 -0.9824552 Y 0.3734111 0.9276191 -0.0093268 Z 0.9107747 -0.3685033 -0.1862651 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.477 -2.319 -2.492 -0.097 35.338 1.929 0.290 -0.430 36.422 Paramagnetic contribution to the shielding tensor (ppm): -0.141 1.555 0.968 -1.649 -8.929 -1.004 -3.194 2.450 -7.250 Total shielding tensor (ppm): 29.336 -0.764 -1.524 -1.746 26.408 0.925 -2.904 2.019 29.172 Diagonalized sT*s matrix: sDSO 34.697 31.645 34.895 iso= 33.746 sPSO -8.962 -4.583 -2.776 iso= -5.440 --------------- --------------- --------------- Total 25.735 27.063 32.119 iso= 28.305 Orientation: X 0.1296767 -0.7179392 -0.6839206 Y 0.9369749 -0.1369628 0.3214332 Z -0.3244412 -0.6824988 0.6549301 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 34.675 5.407 -2.010 9.492 39.419 -5.705 -4.118 -7.345 21.528 Paramagnetic contribution to the shielding tensor (ppm): -7.830 -6.440 1.877 -11.527 -13.852 4.972 4.643 6.414 2.697 Total shielding tensor (ppm): 26.845 -1.033 -0.133 -2.035 25.567 -0.733 0.524 -0.931 24.225 Diagonalized sT*s matrix: sDSO 22.373 43.827 29.422 iso= 31.874 sPSO 1.345 -18.883 -1.448 iso= -6.328 --------------- --------------- --------------- Total 23.718 24.944 27.974 iso= 25.546 Orientation: X 0.2160943 0.5446820 -0.8103239 Y 0.5448362 0.6214309 0.5630073 Z 0.8102202 -0.5631564 -0.1624748 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.359 -4.189 0.584 -8.369 42.845 -5.097 0.398 -4.685 17.039 Paramagnetic contribution to the shielding tensor (ppm): -2.230 4.027 -0.749 8.475 -17.672 4.672 -0.545 4.289 6.429 Total shielding tensor (ppm): 27.130 -0.162 -0.165 0.106 25.173 -0.426 -0.146 -0.396 23.468 Diagonalized sT*s matrix: sDSO 16.140 43.705 29.398 iso= 29.748 sPSO 7.227 -18.438 -2.262 iso= -4.491 --------------- --------------- --------------- Total 23.367 25.267 27.136 iso= 25.257 Orientation: X 0.0427104 -0.0012214 -0.9990867 Y 0.2223967 0.9749208 0.0083155 Z 0.9740203 -0.2225488 0.0419109 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 29.606 -0.055 -7.133 -2.258 24.191 0.162 -5.262 2.789 31.373 Paramagnetic contribution to the shielding tensor (ppm): -0.086 -1.090 3.140 1.442 2.970 1.265 0.756 -1.796 -1.045 Total shielding tensor (ppm): 29.520 -1.145 -3.993 -0.816 27.161 1.427 -4.506 0.993 30.328 Diagonalized sT*s matrix: sDSO 24.223 23.983 36.964 iso= 28.390 sPSO 1.426 2.856 -2.442 iso= 0.613 --------------- --------------- --------------- Total 25.649 26.839 34.521 iso= 29.003 Orientation: X -0.7257296 0.1967490 -0.6592468 Y 0.0775313 0.9755202 0.2057892 Z -0.6835974 -0.0982351 0.7232181 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 36.956 -0.107 7.752 -4.119 21.124 -2.191 5.643 -2.626 25.783 Paramagnetic contribution to the shielding tensor (ppm): -4.649 -1.997 -4.231 2.410 6.669 1.335 -1.237 1.522 1.350 Total shielding tensor (ppm): 32.307 -2.103 3.521 -1.709 27.793 -0.856 4.405 -1.103 27.134 Diagonalized sT*s matrix: sDSO 22.748 20.971 40.144 iso= 27.954 sPSO 2.239 6.193 -5.062 iso= 1.123 --------------- --------------- --------------- Total 24.987 27.164 35.082 iso= 29.078 Orientation: X -0.4737067 0.2421115 0.8467490 Y -0.0205965 0.9581604 -0.2854900 Z 0.8804418 0.1526786 0.4489004 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 31.012 8.868 -4.118 12.272 31.923 -3.454 -1.662 -2.212 25.147 Paramagnetic contribution to the shielding tensor (ppm): 0.305 -5.046 3.166 -8.643 -0.619 1.817 0.607 0.264 0.300 Total shielding tensor (ppm): 31.318 3.822 -0.953 3.629 31.305 -1.637 -1.055 -1.947 25.447 Diagonalized sT*s matrix: sDSO 24.161 20.973 42.949 iso= 29.361 sPSO 0.781 6.725 -7.519 iso= -0.004 --------------- --------------- --------------- Total 24.942 27.698 35.430 iso= 29.357 Orientation: X -0.0114758 -0.7300215 -0.6833278 Y 0.2740751 0.6549054 -0.7042597 Z 0.9616398 -0.1953651 0.1925652 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.726 2.209 1.299 2.639 28.704 4.404 1.685 0.849 36.654 Paramagnetic contribution to the shielding tensor (ppm): 2.260 -2.143 0.786 -3.019 -0.715 -0.973 -0.020 2.898 -4.032 Total shielding tensor (ppm): 27.986 0.066 2.084 -0.380 27.989 3.431 1.665 3.748 32.622 Diagonalized sT*s matrix: sDSO 29.082 24.380 37.621 iso= 30.361 sPSO -3.541 3.737 -2.683 iso= -0.829 --------------- --------------- --------------- Total 25.541 28.118 34.938 iso= 29.532 Orientation: X 0.4276826 0.8768503 0.2195934 Y 0.7552203 -0.4801126 0.4462445 Z -0.4967192 0.0250096 0.8675509 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.701 -3.998 -0.455 -3.766 44.446 -2.093 1.427 -2.767 25.968 Paramagnetic contribution to the shielding tensor (ppm): 3.634 1.877 0.868 2.506 -10.854 1.126 -0.959 1.766 -0.683 Total shielding tensor (ppm): 29.335 -2.122 0.413 -1.261 33.593 -0.967 0.468 -1.001 25.285 Diagonalized sT*s matrix: sDSO 25.656 25.293 45.166 iso= 32.038 sPSO -0.501 3.454 -10.856 iso= -2.634 --------------- --------------- --------------- Total 25.155 28.748 34.310 iso= 29.404 Orientation: X -0.0616045 -0.9445308 0.3225934 Y 0.1032944 -0.3275051 -0.9391862 Z 0.9927412 -0.0245360 0.1177406 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.466 0.797 -0.652 -0.014 31.965 -2.588 -2.008 1.452 38.971 Paramagnetic contribution to the shielding tensor (ppm): 2.851 -0.454 1.345 0.717 -5.773 1.691 2.040 -2.348 -5.032 Total shielding tensor (ppm): 29.317 0.343 0.692 0.703 26.193 -0.897 0.033 -0.896 33.939 Diagonalized sT*s matrix: sDSO 31.708 26.885 38.809 iso= 32.467 sPSO -5.712 2.507 -4.749 iso= -2.651 --------------- --------------- --------------- Total 25.996 29.393 34.060 iso= 29.816 Orientation: X -0.1644201 0.9846636 0.0583400 Y 0.9793916 0.1700008 -0.1090497 Z 0.1172951 -0.0392078 0.9923228 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 62.093 129.329 1 C 27.179 164.345 2 C 129.522 28.702 3 C 40.921 148.155 4 C 43.860 158.103 5 C 148.678 11.040 6 C 152.086 6.447 7 C 144.201 18.136 8 H 26.136 5.705 9 H 26.063 5.857 10 H 25.533 5.116 11 H 28.305 5.720 12 H 25.546 3.643 13 H 25.257 2.819 14 H 29.003 8.277 15 H 29.078 9.006 16 H 29.357 9.110 17 H 29.532 8.109 18 H 29.404 7.359 19 H 29.816 6.366 NMR shielding tensor and spin rotation calculation done in 1.7 sec Maximum memory used throughout the entire PROP-calculation: 102.6 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 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.7019 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 ... 87.700 sec (= 1.462 min) Startup calculation ... 3.118 sec (= 0.052 min) 3.6 % SCF iterations ... 40.170 sec (= 0.670 min) 45.8 % Property integrals ... 37.734 sec (= 0.629 min) 43.0 % SCF Response ... 4.166 sec (= 0.069 min) 4.7 % Property calculations ... 2.513 sec (= 0.042 min) 2.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 1 minutes 28 seconds 415 msec