***************** * 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 Jun 11 11:58:56 2026 * Host name: algochem-pc1 * Process ID: 51604 * Working dir.: /home/kilian/NMRProject/TMS *********************************** *************************************** 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) --------------------------------- Si 0.000000 -0.000000 -0.000000 C 1.094446 1.094446 1.094446 H 1.749078 1.749078 0.482207 H 1.749078 0.482207 1.749078 H 0.482206 1.749078 1.749078 C -1.094446 -1.094446 1.094446 H -1.749078 -0.482207 1.749078 H -1.749078 -1.749078 0.482207 H -0.482207 -1.749078 1.749078 C 1.094446 -1.094446 -1.094446 H 0.482207 -1.749078 -1.749078 H 1.749078 -0.482207 -1.749078 H 1.749078 -1.749078 -0.482207 C -1.094446 1.094446 -1.094446 H -1.749078 0.482207 -1.749078 H -1.749078 1.749078 -0.482207 H -0.482207 1.749078 -1.749078 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000 1 C 6.0000 0 12.011 2.068203 2.068203 2.068203 2 H 1.0000 0 1.008 3.305278 3.305278 0.911239 3 H 1.0000 0 1.008 3.305278 0.911239 3.305278 4 H 1.0000 0 1.008 0.911237 3.305278 3.305278 5 C 6.0000 0 12.011 -2.068203 -2.068203 2.068203 6 H 1.0000 0 1.008 -3.305278 -0.911239 3.305278 7 H 1.0000 0 1.008 -3.305278 -3.305278 0.911239 8 H 1.0000 0 1.008 -0.911239 -3.305278 3.305278 9 C 6.0000 0 12.011 2.068203 -2.068203 -2.068203 10 H 1.0000 0 1.008 0.911239 -3.305278 -3.305278 11 H 1.0000 0 1.008 3.305278 -0.911239 -3.305278 12 H 1.0000 0 1.008 3.305278 -3.305278 -0.911239 13 C 6.0000 0 12.011 -2.068203 2.068203 -2.068203 14 H 1.0000 0 1.008 -3.305278 0.911239 -3.305278 15 H 1.0000 0 1.008 -3.305278 3.305278 -0.911239 16 H 1.0000 0 1.008 -0.911239 3.305278 -3.305278 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.895636078141 0.00000000 0.00000000 H 2 1 0 1.109920134050 111.25832471 0.00000000 H 2 1 3 1.109920134050 111.25832471 240.00000000 H 2 1 3 1.109920685656 111.25828165 120.00000000 C 1 2 3 1.895636078141 109.47122063 180.00000085 H 6 1 2 1.109920134050 111.25832471 60.00000000 H 6 1 2 1.109920134050 111.25832471 180.00000085 H 6 1 2 1.109920134050 111.25832471 300.00000000 C 1 2 3 1.895636078141 109.47122063 60.00000000 H 10 1 2 1.109920134050 111.25832471 180.00000085 H 10 1 2 1.109920134050 111.25832471 300.00000000 H 10 1 2 1.109920134050 111.25832471 60.00000000 C 1 2 3 1.895636078141 109.47122063 300.00000000 H 14 1 2 1.109920134050 111.25832471 179.99999915 H 14 1 2 1.109920134050 111.25832471 300.00000000 H 14 1 2 1.109920134050 111.25832471 60.00000000 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Si 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 3.582233037266 0.00000000 0.00000000 H 2 1 0 2.097445083879 111.25832471 0.00000000 H 2 1 3 2.097445083879 111.25832471 240.00000000 H 2 1 3 2.097446126265 111.25828165 120.00000000 C 1 2 3 3.582233037266 109.47122063 180.00000085 H 6 1 2 2.097445083879 111.25832471 60.00000000 H 6 1 2 2.097445083879 111.25832471 180.00000085 H 6 1 2 2.097445083879 111.25832471 300.00000000 C 1 2 3 3.582233037266 109.47122063 60.00000000 H 10 1 2 2.097445083879 111.25832471 180.00000085 H 10 1 2 2.097445083879 111.25832471 300.00000000 H 10 1 2 2.097445083879 111.25832471 60.00000000 C 1 2 3 3.582233037266 109.47122063 300.00000000 H 14 1 2 2.097445083879 111.25832471 179.99999915 H 14 1 2 2.097445083879 111.25832471 300.00000000 H 14 1 2 2.097445083879 111.25832471 60.00000000 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type Si : 21s14p4d2f1g contracted to 6s9p4d2f1g pattern {1152111/611111111/1111/11/1} Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 3 groups of distinct atoms Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 3 groups of distinct atoms Group 1 Type Si : 19s17p16d8f8g7h contracted to 19s17p16d8f8g7h pattern {1111111111111111111/11111111111111111/1111111111111111/11111111/11111111/1111111} Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} Atom 0Si basis set group => 1 Atom 1C basis set group => 2 Atom 2H basis set group => 3 Atom 3H basis set group => 3 Atom 4H basis set group => 3 Atom 5C basis set group => 2 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 2 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 Atom 13C basis set group => 2 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 ************************************************************ * 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 ... 17 Number of basis functions ... 760 Number of shells ... 234 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 ... 3303 # of shells in Aux-J ... 799 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 3303 # of shells in Aux-JK ... 799 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 3303 # of shells in Aux-C ... 799 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 234 => 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 ... 27495 Shell pairs after pre-screening ... 23661 Total number of primitive shell pairs ... 70566 Primitive shell pairs kept ... 44948 la=0 lb=0: 2669 shell pairs la=1 lb=0: 5950 shell pairs la=1 lb=1: 3191 shell pairs la=2 lb=0: 2984 shell pairs la=2 lb=1: 3172 shell pairs la=2 lb=2: 830 shell pairs la=3 lb=0: 1448 shell pairs la=3 lb=1: 1466 shell pairs la=3 lb=2: 748 shell pairs la=3 lb=3: 187 shell pairs la=4 lb=0: 346 shell pairs la=4 lb=1: 361 shell pairs la=4 lb=2: 196 shell pairs la=4 lb=3: 98 shell pairs la=4 lb=4: 15 shell pairs Checking whether 4 symmetric matrices of dimension 760 fit in memory :Max Core in MB = 4096.00 MB in use = 37.34 MB left = 4058.66 MB needed = 8.83 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.3 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.2 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.543215340675 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.818e-05 Time for diagonalization ... 0.056 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.026 sec Total time needed ... 0.085 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. Core-polarized basis detected: some atoms will have their core angular grid increased. Total number of grid points ... 75820 Total number of batches ... 1193 Average number of points per batch ... 63 Average number of grid points per atom ... 4460 Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 1.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 61.3 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 .... 3303 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 50 Basis Dimension Dim .... 760 Nuclear Repulsion ENuc .... 243.5432153407 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 ( 0.1 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 49.997186352 EX = -44.176831620 EC = -1.649630344 EX+EC = -45.826461964 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.4 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 0.9 sec Maximum memory used throughout the entire GUESS-calculation: 58.6 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 -449.0334289585458691 0.00e+00 1.17e-03 2.65e-02 2.17e-01 0.700 1.7 2 -449.1845771451805831 -1.51e-01 8.03e-04 1.39e-02 1.00e-01 0.700 1.7 ***Turning on AO-DIIS*** 3 -449.2378009229918234 -5.32e-02 3.55e-04 3.57e-03 2.66e-02 0.700 1.6 4 -449.2675973448988316 -2.98e-02 7.40e-04 1.73e-02 1.65e-02 0.000 1.5 5 -449.3349177096614540 -6.73e-02 1.46e-04 6.55e-03 9.87e-03 0.000 1.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -449.3358011187926877 -8.83e-04 7.33e-05 2.03e-03 2.12e-03 1.6 *** Restarting incremental Fock matrix formation *** 7 -449.3358668030265335 -6.57e-05 7.33e-05 1.49e-03 3.48e-04 1.6 8 -449.3358693401937671 -2.54e-06 1.58e-05 3.21e-04 3.19e-04 1.4 9 -449.3358747002426981 -5.36e-06 1.01e-05 1.31e-04 5.36e-05 1.4 10 -449.3358748549184156 -1.55e-07 1.60e-06 1.22e-04 3.72e-05 1.3 11 -449.3358748620423739 -7.12e-09 2.18e-06 3.43e-05 1.78e-05 1.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -449.33587489944875 Eh -12227.05077 eV Components: Nuclear Repulsion : 243.54321534067518 Eh 6627.14781 eV Electronic Energy : -692.87909024012390 Eh -18854.19857 eV One Electron Energy: -1098.41423660770306 Eh -29889.37092 eV Two Electron Energy: 405.53514636757916 Eh 11035.17235 eV Virial components: Potential Energy : -897.02903603615709 Eh -24409.40102 eV Kinetic Energy : 447.69316113670828 Eh 12182.35025 eV Virial Ratio : 2.00366928491507 DFT components: N(Alpha) : 25.000287168763 electrons N(Beta) : 25.000287168763 electrons N(Total) : 50.000574337527 electrons E(X) : -45.527536134047 Eh E(C) : -1.659200161585 Eh E(XC) : -47.186736295632 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.1240e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.4257e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1815e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.1233e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7764e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9325e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -65.640214 -1786.1610 1 2.0000 -9.966860 -271.2120 2 2.0000 -9.966860 -271.2120 3 2.0000 -9.966860 -271.2120 4 2.0000 -9.966859 -271.2120 5 2.0000 -5.083394 -138.3262 6 2.0000 -3.457178 -94.0746 7 2.0000 -3.457178 -94.0746 8 2.0000 -3.457178 -94.0746 9 2.0000 -0.661425 -17.9983 10 2.0000 -0.621024 -16.8989 11 2.0000 -0.621024 -16.8989 12 2.0000 -0.621024 -16.8989 13 2.0000 -0.411321 -11.1926 14 2.0000 -0.370764 -10.0890 15 2.0000 -0.370764 -10.0890 16 2.0000 -0.370763 -10.0890 17 2.0000 -0.356478 -9.7003 18 2.0000 -0.356478 -9.7003 19 2.0000 -0.340019 -9.2524 20 2.0000 -0.340019 -9.2524 21 2.0000 -0.340019 -9.2524 22 2.0000 -0.262696 -7.1483 23 2.0000 -0.262696 -7.1483 24 2.0000 -0.262696 -7.1483 25 0.0000 -0.011477 -0.3123 26 0.0000 0.020141 0.5481 27 0.0000 0.020141 0.5481 28 0.0000 0.020141 0.5481 29 0.0000 0.036426 0.9912 30 0.0000 0.036427 0.9912 31 0.0000 0.036427 0.9912 32 0.0000 0.061985 1.6867 33 0.0000 0.061985 1.6867 34 0.0000 0.072929 1.9845 35 0.0000 0.083362 2.2684 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 Si: 0.373986 1 C : -0.399321 2 H : 0.101936 3 H : 0.101949 4 H : 0.101938 5 C : -0.399313 6 H : 0.101942 7 H : 0.101931 8 H : 0.101946 9 C : -0.399320 10 H : 0.101947 11 H : 0.101929 12 H : 0.101947 13 C : -0.399336 14 H : 0.101946 15 H : 0.101948 16 H : 0.101944 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 Sis : 5.186951 s : 5.186951 pz : 2.657238 p : 7.971719 px : 2.657241 py : 2.657240 dz2 : 0.052066 d : 0.425640 dxz : 0.107170 dyz : 0.107170 dx2y2 : 0.052066 dxy : 0.107169 f0 : 0.003349 f : 0.038486 f+1 : 0.006505 f-1 : 0.006505 f+2 : 0.008399 f-2 : 0.003241 f+3 : 0.005243 f-3 : 0.005243 g0 : 0.000193 g : 0.003218 g+1 : 0.000295 g-1 : 0.000295 g+2 : 0.000219 g-2 : 0.000621 g+3 : 0.000574 g-3 : 0.000574 g+4 : 0.000200 g-4 : 0.000248 1 C s : 3.202876 s : 3.202876 pz : 1.045298 p : 3.135890 px : 1.045297 py : 1.045294 dz2 : 0.002745 d : 0.057685 dxz : 0.017398 dyz : 0.017398 dx2y2 : 0.002746 dxy : 0.017398 f0 : 0.000496 f : 0.002624 f+1 : 0.000281 f-1 : 0.000281 f+2 : 0.000151 f-2 : 0.000682 f+3 : 0.000367 f-3 : 0.000367 g0 : 0.000007 g : 0.000246 g+1 : 0.000011 g-1 : 0.000011 g+2 : 0.000001 g-2 : 0.000076 g+3 : 0.000067 g-3 : 0.000067 g+4 : 0.000005 g-4 : 0.000001 2 H s : 0.843596 s : 0.843596 pz : 0.014553 p : 0.049547 px : 0.017497 py : 0.017497 dz2 : 0.001106 d : 0.004828 dxz : 0.000818 dyz : 0.000818 dx2y2 : 0.001000 dxy : 0.001085 f0 : 0.000014 f : 0.000094 f+1 : 0.000005 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000010 f-3 : 0.000010 3 H s : 0.843584 s : 0.843584 pz : 0.017497 p : 0.049546 px : 0.017496 py : 0.014553 dz2 : 0.001027 d : 0.004828 dxz : 0.001085 dyz : 0.000818 dx2y2 : 0.001079 dxy : 0.000818 f0 : 0.000011 f : 0.000094 f+1 : 0.000009 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000007 f-3 : 0.000010 4 H s : 0.843594 s : 0.843594 pz : 0.017497 p : 0.049546 px : 0.014553 py : 0.017496 dz2 : 0.001027 d : 0.004828 dxz : 0.000818 dyz : 0.001085 dx2y2 : 0.001079 dxy : 0.000818 f0 : 0.000011 f : 0.000094 f+1 : 0.000008 f-1 : 0.000009 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000010 f-3 : 0.000007 5 C s : 3.202877 s : 3.202877 pz : 1.045296 p : 3.135881 px : 1.045292 py : 1.045293 dz2 : 0.002745 d : 0.057684 dxz : 0.017398 dyz : 0.017398 dx2y2 : 0.002745 dxy : 0.017398 f0 : 0.000496 f : 0.002624 f+1 : 0.000281 f-1 : 0.000281 f+2 : 0.000151 f-2 : 0.000682 f+3 : 0.000367 f-3 : 0.000367 g0 : 0.000007 g : 0.000246 g+1 : 0.000011 g-1 : 0.000011 g+2 : 0.000001 g-2 : 0.000076 g+3 : 0.000067 g-3 : 0.000067 g+4 : 0.000005 g-4 : 0.000001 6 H s : 0.843590 s : 0.843590 pz : 0.017497 p : 0.049546 px : 0.017496 py : 0.014553 dz2 : 0.001027 d : 0.004828 dxz : 0.001085 dyz : 0.000818 dx2y2 : 0.001079 dxy : 0.000818 f0 : 0.000011 f : 0.000094 f+1 : 0.000009 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000007 f-3 : 0.000010 7 H s : 0.843601 s : 0.843601 pz : 0.014553 p : 0.049546 px : 0.017496 py : 0.017496 dz2 : 0.001106 d : 0.004828 dxz : 0.000818 dyz : 0.000818 dx2y2 : 0.001000 dxy : 0.001085 f0 : 0.000014 f : 0.000094 f+1 : 0.000005 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000010 f-3 : 0.000010 8 H s : 0.843587 s : 0.843587 pz : 0.017496 p : 0.049546 px : 0.014553 py : 0.017496 dz2 : 0.001027 d : 0.004828 dxz : 0.000818 dyz : 0.001085 dx2y2 : 0.001079 dxy : 0.000818 f0 : 0.000011 f : 0.000094 f+1 : 0.000008 f-1 : 0.000009 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000010 f-3 : 0.000007 9 C s : 3.202878 s : 3.202878 pz : 1.045296 p : 3.135887 px : 1.045294 py : 1.045298 dz2 : 0.002746 d : 0.057685 dxz : 0.017398 dyz : 0.017398 dx2y2 : 0.002745 dxy : 0.017398 f0 : 0.000496 f : 0.002624 f+1 : 0.000281 f-1 : 0.000281 f+2 : 0.000151 f-2 : 0.000682 f+3 : 0.000367 f-3 : 0.000367 g0 : 0.000007 g : 0.000246 g+1 : 0.000011 g-1 : 0.000011 g+2 : 0.000001 g-2 : 0.000076 g+3 : 0.000067 g-3 : 0.000067 g+4 : 0.000005 g-4 : 0.000001 10 H s : 0.843586 s : 0.843586 pz : 0.017496 p : 0.049546 px : 0.014553 py : 0.017497 dz2 : 0.001027 d : 0.004828 dxz : 0.000818 dyz : 0.001085 dx2y2 : 0.001079 dxy : 0.000818 f0 : 0.000011 f : 0.000094 f+1 : 0.000008 f-1 : 0.000009 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000010 f-3 : 0.000007 11 H s : 0.843603 s : 0.843603 pz : 0.017497 p : 0.049547 px : 0.017497 py : 0.014553 dz2 : 0.001027 d : 0.004828 dxz : 0.001085 dyz : 0.000818 dx2y2 : 0.001079 dxy : 0.000818 f0 : 0.000011 f : 0.000094 f+1 : 0.000009 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000007 f-3 : 0.000010 12 H s : 0.843586 s : 0.843586 pz : 0.014553 p : 0.049545 px : 0.017496 py : 0.017496 dz2 : 0.001106 d : 0.004828 dxz : 0.000818 dyz : 0.000818 dx2y2 : 0.001000 dxy : 0.001085 f0 : 0.000014 f : 0.000094 f+1 : 0.000005 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000010 f-3 : 0.000010 13 C s : 3.202885 s : 3.202885 pz : 1.045298 p : 3.135895 px : 1.045299 py : 1.045299 dz2 : 0.002746 d : 0.057686 dxz : 0.017398 dyz : 0.017398 dx2y2 : 0.002746 dxy : 0.017398 f0 : 0.000496 f : 0.002624 f+1 : 0.000281 f-1 : 0.000281 f+2 : 0.000151 f-2 : 0.000682 f+3 : 0.000367 f-3 : 0.000367 g0 : 0.000007 g : 0.000246 g+1 : 0.000011 g-1 : 0.000011 g+2 : 0.000001 g-2 : 0.000076 g+3 : 0.000067 g-3 : 0.000067 g+4 : 0.000005 g-4 : 0.000001 14 H s : 0.843587 s : 0.843587 pz : 0.017496 p : 0.049546 px : 0.017496 py : 0.014553 dz2 : 0.001027 d : 0.004828 dxz : 0.001085 dyz : 0.000818 dx2y2 : 0.001079 dxy : 0.000818 f0 : 0.000011 f : 0.000094 f+1 : 0.000009 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000007 f-3 : 0.000010 15 H s : 0.843584 s : 0.843584 pz : 0.014553 p : 0.049546 px : 0.017496 py : 0.017496 dz2 : 0.001106 d : 0.004828 dxz : 0.000818 dyz : 0.000818 dx2y2 : 0.001000 dxy : 0.001085 f0 : 0.000014 f : 0.000094 f+1 : 0.000005 f-1 : 0.000005 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000010 f-3 : 0.000010 16 H s : 0.843589 s : 0.843589 pz : 0.017497 p : 0.049546 px : 0.014553 py : 0.017497 dz2 : 0.001027 d : 0.004828 dxz : 0.000818 dyz : 0.001085 dx2y2 : 0.001079 dxy : 0.000818 f0 : 0.000011 f : 0.000094 f+1 : 0.000008 f-1 : 0.000009 f+2 : 0.000004 f-2 : 0.000046 f+3 : 0.000010 f-3 : 0.000007 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 Si: 0.939268 1 C : 0.113367 2 H : -0.116062 3 H : -0.116061 4 H : -0.116061 5 C : 0.113368 6 H : -0.116061 7 H : -0.116062 8 H : -0.116061 9 C : 0.113367 10 H : -0.116061 11 H : -0.116062 12 H : -0.116061 13 C : 0.113367 14 H : -0.116061 15 H : -0.116061 16 H : -0.116061 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 Sis : 4.444708 s : 4.444708 pz : 2.593735 p : 7.781205 px : 2.593735 py : 2.593735 dz2 : 0.085151 d : 0.682618 dxz : 0.170772 dyz : 0.170772 dx2y2 : 0.085151 dxy : 0.170772 f0 : 0.014040 f : 0.136517 f+1 : 0.021369 f-1 : 0.021369 f+2 : 0.025766 f-2 : 0.017100 f+3 : 0.018437 f-3 : 0.018437 g0 : 0.001043 g : 0.015685 g+1 : 0.001531 g-1 : 0.001531 g+2 : 0.001085 g-2 : 0.002820 g+3 : 0.002636 g-3 : 0.002636 g+4 : 0.001055 g-4 : 0.001347 1 C s : 2.551337 s : 2.551337 pz : 1.009438 p : 3.028315 px : 1.009438 py : 1.009438 dz2 : 0.012563 d : 0.278353 dxz : 0.084409 dyz : 0.084409 dx2y2 : 0.012563 dxy : 0.084409 f0 : 0.005360 f : 0.027834 f+1 : 0.002649 f-1 : 0.002649 f+2 : 0.001022 f-2 : 0.008688 f+3 : 0.003733 f-3 : 0.003733 g0 : 0.000156 g : 0.000794 g+1 : 0.000046 g-1 : 0.000046 g+2 : 0.000007 g-2 : 0.000139 g+3 : 0.000126 g-3 : 0.000126 g+4 : 0.000114 g-4 : 0.000033 2 H s : 0.776498 s : 0.776498 pz : 0.086871 p : 0.270471 px : 0.091800 py : 0.091800 dz2 : 0.014533 d : 0.067442 dxz : 0.012122 dyz : 0.012122 dx2y2 : 0.014454 dxy : 0.014212 f0 : 0.000106 f : 0.001651 f+1 : 0.000258 f-1 : 0.000258 f+2 : 0.000323 f-2 : 0.000271 f+3 : 0.000217 f-3 : 0.000217 3 H s : 0.776498 s : 0.776498 pz : 0.091800 p : 0.270471 px : 0.091800 py : 0.086871 dz2 : 0.014473 d : 0.067442 dxz : 0.014212 dyz : 0.012122 dx2y2 : 0.014513 dxy : 0.012122 f0 : 0.000106 f : 0.001651 f+1 : 0.000283 f-1 : 0.000242 f+2 : 0.000369 f-2 : 0.000271 f+3 : 0.000192 f-3 : 0.000187 4 H s : 0.776498 s : 0.776498 pz : 0.091800 p : 0.270471 px : 0.086871 py : 0.091800 dz2 : 0.014473 d : 0.067442 dxz : 0.012122 dyz : 0.014212 dx2y2 : 0.014513 dxy : 0.012122 f0 : 0.000106 f : 0.001651 f+1 : 0.000242 f-1 : 0.000283 f+2 : 0.000369 f-2 : 0.000271 f+3 : 0.000187 f-3 : 0.000192 5 C s : 2.551337 s : 2.551337 pz : 1.009438 p : 3.028315 px : 1.009438 py : 1.009438 dz2 : 0.012563 d : 0.278353 dxz : 0.084409 dyz : 0.084409 dx2y2 : 0.012563 dxy : 0.084409 f0 : 0.005360 f : 0.027834 f+1 : 0.002649 f-1 : 0.002649 f+2 : 0.001022 f-2 : 0.008688 f+3 : 0.003733 f-3 : 0.003733 g0 : 0.000156 g : 0.000794 g+1 : 0.000046 g-1 : 0.000046 g+2 : 0.000007 g-2 : 0.000139 g+3 : 0.000126 g-3 : 0.000126 g+4 : 0.000114 g-4 : 0.000033 6 H s : 0.776498 s : 0.776498 pz : 0.091800 p : 0.270471 px : 0.091800 py : 0.086871 dz2 : 0.014473 d : 0.067442 dxz : 0.014212 dyz : 0.012122 dx2y2 : 0.014513 dxy : 0.012122 f0 : 0.000106 f : 0.001651 f+1 : 0.000283 f-1 : 0.000242 f+2 : 0.000369 f-2 : 0.000271 f+3 : 0.000192 f-3 : 0.000187 7 H s : 0.776498 s : 0.776498 pz : 0.086871 p : 0.270471 px : 0.091800 py : 0.091800 dz2 : 0.014533 d : 0.067442 dxz : 0.012122 dyz : 0.012122 dx2y2 : 0.014454 dxy : 0.014212 f0 : 0.000106 f : 0.001651 f+1 : 0.000258 f-1 : 0.000258 f+2 : 0.000323 f-2 : 0.000271 f+3 : 0.000217 f-3 : 0.000217 8 H s : 0.776498 s : 0.776498 pz : 0.091800 p : 0.270471 px : 0.086871 py : 0.091800 dz2 : 0.014473 d : 0.067442 dxz : 0.012122 dyz : 0.014212 dx2y2 : 0.014513 dxy : 0.012122 f0 : 0.000106 f : 0.001651 f+1 : 0.000242 f-1 : 0.000283 f+2 : 0.000369 f-2 : 0.000271 f+3 : 0.000187 f-3 : 0.000192 9 C s : 2.551337 s : 2.551337 pz : 1.009438 p : 3.028315 px : 1.009438 py : 1.009438 dz2 : 0.012563 d : 0.278353 dxz : 0.084409 dyz : 0.084409 dx2y2 : 0.012563 dxy : 0.084409 f0 : 0.005360 f : 0.027834 f+1 : 0.002649 f-1 : 0.002649 f+2 : 0.001022 f-2 : 0.008688 f+3 : 0.003733 f-3 : 0.003733 g0 : 0.000156 g : 0.000794 g+1 : 0.000046 g-1 : 0.000046 g+2 : 0.000007 g-2 : 0.000139 g+3 : 0.000126 g-3 : 0.000126 g+4 : 0.000114 g-4 : 0.000033 10 H s : 0.776498 s : 0.776498 pz : 0.091800 p : 0.270471 px : 0.086871 py : 0.091800 dz2 : 0.014473 d : 0.067442 dxz : 0.012122 dyz : 0.014212 dx2y2 : 0.014513 dxy : 0.012122 f0 : 0.000106 f : 0.001651 f+1 : 0.000242 f-1 : 0.000283 f+2 : 0.000369 f-2 : 0.000271 f+3 : 0.000187 f-3 : 0.000192 11 H s : 0.776498 s : 0.776498 pz : 0.091800 p : 0.270471 px : 0.091800 py : 0.086871 dz2 : 0.014473 d : 0.067442 dxz : 0.014212 dyz : 0.012122 dx2y2 : 0.014513 dxy : 0.012122 f0 : 0.000106 f : 0.001651 f+1 : 0.000283 f-1 : 0.000242 f+2 : 0.000369 f-2 : 0.000271 f+3 : 0.000192 f-3 : 0.000187 12 H s : 0.776498 s : 0.776498 pz : 0.086871 p : 0.270471 px : 0.091800 py : 0.091800 dz2 : 0.014533 d : 0.067442 dxz : 0.012122 dyz : 0.012122 dx2y2 : 0.014454 dxy : 0.014212 f0 : 0.000106 f : 0.001651 f+1 : 0.000258 f-1 : 0.000258 f+2 : 0.000323 f-2 : 0.000271 f+3 : 0.000217 f-3 : 0.000217 13 C s : 2.551337 s : 2.551337 pz : 1.009438 p : 3.028315 px : 1.009438 py : 1.009438 dz2 : 0.012563 d : 0.278353 dxz : 0.084409 dyz : 0.084409 dx2y2 : 0.012563 dxy : 0.084409 f0 : 0.005360 f : 0.027834 f+1 : 0.002649 f-1 : 0.002649 f+2 : 0.001022 f-2 : 0.008688 f+3 : 0.003733 f-3 : 0.003733 g0 : 0.000156 g : 0.000794 g+1 : 0.000046 g-1 : 0.000046 g+2 : 0.000007 g-2 : 0.000139 g+3 : 0.000126 g-3 : 0.000126 g+4 : 0.000114 g-4 : 0.000033 14 H s : 0.776498 s : 0.776498 pz : 0.091800 p : 0.270471 px : 0.091800 py : 0.086871 dz2 : 0.014473 d : 0.067442 dxz : 0.014212 dyz : 0.012122 dx2y2 : 0.014513 dxy : 0.012122 f0 : 0.000106 f : 0.001651 f+1 : 0.000283 f-1 : 0.000242 f+2 : 0.000369 f-2 : 0.000271 f+3 : 0.000192 f-3 : 0.000187 15 H s : 0.776498 s : 0.776498 pz : 0.086871 p : 0.270471 px : 0.091800 py : 0.091800 dz2 : 0.014533 d : 0.067442 dxz : 0.012122 dyz : 0.012122 dx2y2 : 0.014454 dxy : 0.014212 f0 : 0.000106 f : 0.001651 f+1 : 0.000258 f-1 : 0.000258 f+2 : 0.000323 f-2 : 0.000271 f+3 : 0.000217 f-3 : 0.000217 16 H s : 0.776498 s : 0.776498 pz : 0.091800 p : 0.270471 px : 0.086871 py : 0.091800 dz2 : 0.014473 d : 0.067442 dxz : 0.012122 dyz : 0.014212 dx2y2 : 0.014513 dxy : 0.012122 f0 : 0.000106 f : 0.001651 f+1 : 0.000242 f-1 : 0.000283 f+2 : 0.000369 f-2 : 0.000271 f+3 : 0.000187 f-3 : 0.000192 ***************************** * 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 Si 13.6260 14.0000 0.3740 4.2296 4.2296 0.0000 1 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000 2 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000 3 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 4 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 5 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000 6 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 7 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000 8 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 9 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000 10 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 11 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 12 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000 13 C 6.3993 6.0000 -0.3993 3.9393 3.9393 0.0000 14 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 15 H 0.8981 1.0000 0.1019 1.0346 1.0346 0.0000 16 H 0.8981 1.0000 0.1019 1.0346 1.0346 -0.0000 Mayer bond orders larger than 0.100000 B( 0-Si, 1-C ) : 0.9683 B( 0-Si, 5-C ) : 0.9683 B( 0-Si, 9-C ) : 0.9683 B( 0-Si, 13-C ) : 0.9683 B( 1-C , 2-H ) : 0.9824 B( 1-C , 3-H ) : 0.9824 B( 1-C , 4-H ) : 0.9824 B( 5-C , 6-H ) : 0.9824 B( 5-C , 7-H ) : 0.9824 B( 5-C , 8-H ) : 0.9824 B( 9-C , 10-H ) : 0.9824 B( 9-C , 11-H ) : 0.9824 B( 9-C , 12-H ) : 0.9824 B( 13-C , 14-H ) : 0.9824 B( 13-C , 15-H ) : 0.9824 B( 13-C , 16-H ) : 0.9824 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 18 sec Total time .... 18.356 sec Sum of individual times .... 17.292 sec ( 94.2%) SCF preparation .... 0.471 sec ( 2.6%) Fock matrix formation .... 14.630 sec ( 79.7%) Startup .... 0.039 sec ( 0.3% of F) Split-RI-J .... 8.962 sec ( 61.3% of F) XC integration .... 6.509 sec ( 44.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.571 sec ( 8.8% of XC) Density eval. .... 2.354 sec ( 36.2% of XC) XC-Functional eval. .... 0.062 sec ( 0.9% of XC) XC-Potential eval. .... 3.337 sec ( 51.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.162 sec ( 0.9%) Total Energy calculation .... 0.065 sec ( 0.4%) Population analysis .... 0.097 sec ( 0.5%) Orbital Transformation .... 0.259 sec ( 1.4%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 1.050 sec ( 5.7%) SOSCF solution .... 0.559 sec ( 3.0%) Finished LeanSCF after 18.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 73.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 17 Number of basis functions ... 760 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 ( 17 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.0000, 0.0000, -0.0000) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... GIAO Right Hand Sides -> RI used in SCF. Same chosen for GIAO calculation. One-electron GIAO integrals (SHARK) ... done ( 0.1 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 5.9 sec) DFT XC-terms ... done ( 11.0 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 25 NV= 735 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.1 sec) Recalculating density on grid ... done ( 0.3 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 2.1 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 19.8 sec) Property integrals calculated in 19.9 sec Maximum memory used throughout the entire PROPINT-calculation: 147.7 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -449.335874899449 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 17 Number of basis functions ... 760 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 ... -0.000000 0.000000 -0.000000 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 51 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 ... 760 Dimension of the CPSCF-problem ... 18375 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 = 8.9974e-02 ( 0.7 sec 0/ 3 done) ITERATION 1: ||err||_max = 7.2493e-04 ( 0.6 sec 0/ 3 done) ITERATION 2: ||err||_max = 8.6813e-06 ( 0.6 sec 3/ 3 done) CP-SCF equations solved in 1.9 sec Response densities calculated in 0.1 sec Maximum memory used throughout the entire SCFRESP-calculation: 89.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 17 Number of basis functions ... 760 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 ... -0.000000 0.000000 -0.000000 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 ( 17 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 : -449.3358748994487541 Eh Basis : AO X Y Z Electronic contribution: 0.000000762 -0.000000089 -0.000000011 Nuclear contribution : -0.000000810 0.000000000 -0.000000000 ----------------------------------------- Total Dipole Moment : -0.000000048 -0.000000089 -0.000000011 ----------------------------------------- Magnitude (a.u.) : 0.000000102 Magnitude (Debye) : 0.000000260 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.101362 0.101362 0.101362 Rotational constants in MHz : 3038.769918 3038.769880 3038.769825 Dipole components along the rotational axes: x,y,z [a.u.] : 0.000000 -0.000000 -0.000000 x,y,z [Debye]: 0.000000 -0.000000 -0.000000 Dipole moment calculation done in 0.0 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.7 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 0Si: -------------- Diamagnetic contribution to the shielding tensor (ppm) : 884.393 0.000 -0.000 0.000 884.393 0.000 -0.000 -0.000 884.393 Paramagnetic contribution to the shielding tensor (ppm): -544.568 -0.000 0.000 -0.000 -544.568 0.000 0.000 0.000 -544.568 Total shielding tensor (ppm): 339.825 0.000 0.000 0.000 339.825 0.000 0.000 0.000 339.825 Diagonalized sT*s matrix: sDSO 884.393 884.393 884.393 iso= 884.393 sPSO -544.568 -544.568 -544.568 iso= -544.568 --------------- --------------- --------------- Total 339.825 339.825 339.825 iso= 339.825 Orientation: X 0.9433905 -0.0585327 0.3264785 Y -0.1868534 0.7194662 0.6689201 Z -0.2740440 -0.6920565 0.6678006 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 250.621 6.722 6.722 6.722 250.621 6.722 6.722 6.722 250.621 Paramagnetic contribution to the shielding tensor (ppm): -70.889 -4.306 -4.306 -4.306 -70.889 -4.306 -4.305 -4.306 -70.889 Total shielding tensor (ppm): 179.732 2.416 2.416 2.416 179.732 2.416 2.416 2.416 179.732 Diagonalized sT*s matrix: sDSO 243.899 243.899 264.065 iso= 250.621 sPSO -66.583 -66.584 -79.500 iso= -70.889 --------------- --------------- --------------- Total 177.316 177.316 184.565 iso= 179.732 Orientation: X 0.0370409 0.8156583 0.5773470 Y -0.7248988 -0.3757475 0.5773521 Z 0.6878588 -0.4399038 0.5773517 -------------- Nucleus 2H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.631 9.381 -1.214 9.380 32.631 -1.214 -3.578 -3.578 26.263 Paramagnetic contribution to the shielding tensor (ppm): -0.738 -4.949 -0.684 -4.949 -0.738 -0.684 1.972 1.972 3.282 Total shielding tensor (ppm): 31.893 4.431 -1.899 4.431 31.893 -1.899 -1.606 -1.606 29.545 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.509 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X 0.7071067 0.2215794 -0.6714929 Y -0.7071069 0.2215794 -0.6714927 Z 0.0000000 0.9496342 0.3133606 -------------- Nucleus 3H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.631 -1.214 9.381 -3.578 26.263 -3.578 9.380 -1.214 32.631 Paramagnetic contribution to the shielding tensor (ppm): -0.738 -0.684 -4.949 1.972 3.282 1.972 -4.949 -0.684 -0.738 Total shielding tensor (ppm): 31.893 -1.899 4.431 -1.606 29.545 -1.606 4.431 -1.899 31.893 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.508 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X -0.7071067 0.2215795 0.6714928 Y 0.0000001 0.9496342 -0.3133606 Z 0.7071069 0.2215793 0.6714927 -------------- Nucleus 4H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.263 -3.578 -3.578 -1.214 32.631 9.381 -1.214 9.381 32.631 Paramagnetic contribution to the shielding tensor (ppm): 3.282 1.972 1.972 -0.684 -0.738 -4.949 -0.684 -4.949 -0.738 Total shielding tensor (ppm): 29.545 -1.606 -1.606 -1.899 31.893 4.431 -1.899 4.431 31.893 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.509 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X 0.0000001 0.9496341 -0.3133609 Y 0.7071068 0.2215795 0.6714927 Z -0.7071067 0.2215797 0.6714927 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 250.621 6.722 -6.722 6.722 250.621 -6.722 -6.722 -6.722 250.621 Paramagnetic contribution to the shielding tensor (ppm): -70.889 -4.305 4.305 -4.305 -70.889 4.305 4.306 4.306 -70.889 Total shielding tensor (ppm): 179.732 2.416 -2.416 2.416 179.732 -2.416 -2.416 -2.416 179.732 Diagonalized sT*s matrix: sDSO 243.899 243.899 264.065 iso= 250.621 sPSO -66.584 -66.583 -79.500 iso= -70.889 --------------- --------------- --------------- Total 177.316 177.316 184.565 iso= 179.732 Orientation: X 0.7935071 0.1923872 -0.5773505 Y -0.5633660 0.5910037 -0.5773502 Z 0.2301415 0.7833912 0.5773501 -------------- Nucleus 6H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.631 -1.214 -9.380 -3.578 26.263 3.578 -9.380 1.214 32.631 Paramagnetic contribution to the shielding tensor (ppm): -0.738 -0.684 4.949 1.972 3.282 -1.972 4.949 0.684 -0.738 Total shielding tensor (ppm): 31.893 -1.899 -4.431 -1.606 29.545 1.606 -4.431 1.899 31.893 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.509 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X -0.7071067 0.2215797 -0.6714928 Y 0.0000005 0.9496342 0.3133606 Z -0.7071069 -0.2215790 0.6714928 -------------- Nucleus 7H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.631 9.381 1.214 9.381 32.631 1.214 3.578 3.578 26.263 Paramagnetic contribution to the shielding tensor (ppm): -0.738 -4.949 0.684 -4.949 -0.738 0.684 -1.972 -1.972 3.282 Total shielding tensor (ppm): 31.893 4.431 1.899 4.431 31.893 1.899 1.606 1.606 29.545 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.509 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X 0.7071069 0.2215792 0.6714928 Y -0.7071067 0.2215796 0.6714928 Z -0.0000003 -0.9496342 0.3133606 -------------- Nucleus 8H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.263 -3.578 3.578 -1.214 32.631 -9.380 1.214 -9.381 32.631 Paramagnetic contribution to the shielding tensor (ppm): 3.282 1.972 -1.972 -0.684 -0.738 4.949 0.684 4.949 -0.738 Total shielding tensor (ppm): 29.545 -1.606 1.606 -1.899 31.893 -4.431 1.899 -4.431 31.893 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.508 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X -0.0000005 0.9496342 0.3133606 Y 0.7071067 0.2215797 -0.6714928 Z 0.7071069 -0.2215791 0.6714928 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 250.621 -6.721 -6.722 -6.722 250.621 6.722 -6.722 6.722 250.621 Paramagnetic contribution to the shielding tensor (ppm): -70.889 4.305 4.306 4.306 -70.889 -4.306 4.306 -4.306 -70.889 Total shielding tensor (ppm): 179.732 -2.416 -2.416 -2.416 179.732 2.416 -2.416 2.416 179.732 Diagonalized sT*s matrix: sDSO 243.899 243.899 264.065 iso= 250.621 sPSO -66.583 -66.584 -79.500 iso= -70.889 --------------- --------------- --------------- Total 177.316 177.316 184.565 iso= 179.732 Orientation: X -0.6214234 0.5296218 -0.5773506 Y 0.1479545 0.8029799 0.5773498 Z -0.7693779 -0.2733570 0.5773505 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.263 3.578 3.578 1.214 32.631 9.381 1.214 9.380 32.631 Paramagnetic contribution to the shielding tensor (ppm): 3.282 -1.972 -1.972 0.684 -0.738 -4.949 0.684 -4.949 -0.738 Total shielding tensor (ppm): 29.545 1.606 1.606 1.899 31.893 4.431 1.899 4.431 31.893 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.509 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X -0.0000002 0.9496342 0.3133605 Y 0.7071068 -0.2215792 0.6714928 Z -0.7071068 -0.2215795 0.6714928 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.631 1.214 -9.381 3.578 26.263 -3.578 -9.381 -1.214 32.631 Paramagnetic contribution to the shielding tensor (ppm): -0.738 0.684 4.949 -1.972 3.282 1.972 4.949 -0.684 -0.738 Total shielding tensor (ppm): 31.893 1.899 -4.431 1.606 29.545 -1.606 -4.431 -1.899 31.893 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.509 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X 0.7071067 0.2215796 -0.6714928 Y 0.0000003 -0.9496342 -0.3133606 Z 0.7071069 -0.2215791 0.6714928 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.631 -9.380 1.214 -9.381 32.631 -1.214 3.578 -3.578 26.263 Paramagnetic contribution to the shielding tensor (ppm): -0.738 4.949 0.684 4.949 -0.738 -0.684 -1.972 1.972 3.282 Total shielding tensor (ppm): 31.893 -4.431 1.899 -4.431 31.893 -1.899 1.606 -1.606 29.545 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.508 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X 0.7071067 -0.2215796 0.6714928 Y 0.7071068 0.2215791 -0.6714928 Z 0.0000003 0.9496342 0.3133606 -------------- Nucleus 13C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 250.621 -6.722 6.722 -6.722 250.621 -6.722 6.722 -6.722 250.621 Paramagnetic contribution to the shielding tensor (ppm): -70.889 4.306 -4.306 4.306 -70.889 4.306 -4.306 4.306 -70.889 Total shielding tensor (ppm): 179.732 -2.416 2.416 -2.416 179.732 -2.416 2.416 -2.416 179.732 Diagonalized sT*s matrix: sDSO 243.899 243.899 264.066 iso= 250.621 sPSO -66.583 -66.583 -79.501 iso= -70.889 --------------- --------------- --------------- Total 177.316 177.316 184.565 iso= 179.732 Orientation: X -0.5088838 0.6385169 0.5773503 Y 0.2985298 0.7599648 -0.5773504 Z 0.8074139 0.1214480 0.5773501 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.631 1.214 9.381 3.578 26.263 3.578 9.381 1.214 32.631 Paramagnetic contribution to the shielding tensor (ppm): -0.738 0.684 -4.949 -1.972 3.282 -1.972 -4.949 0.684 -0.738 Total shielding tensor (ppm): 31.893 1.899 4.431 1.606 29.545 1.606 4.431 1.899 31.893 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.508 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X 0.7071068 0.2215793 0.6714928 Y -0.0000002 -0.9496342 0.3133606 Z -0.7071067 0.2215795 0.6714928 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.631 -9.381 -1.214 -9.381 32.631 1.214 -3.578 3.578 26.263 Paramagnetic contribution to the shielding tensor (ppm): -0.738 4.949 -0.684 4.949 -0.738 0.684 1.972 -1.972 3.282 Total shielding tensor (ppm): 31.893 -4.431 -1.899 -4.431 31.893 1.899 -1.606 1.606 29.545 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.508 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X 0.7071067 -0.2215797 -0.6714928 Y 0.7071069 0.2215791 0.6714928 Z -0.0000004 -0.9496342 0.3133606 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.263 3.578 -3.578 1.214 32.631 -9.381 -1.214 -9.381 32.631 Paramagnetic contribution to the shielding tensor (ppm): 3.282 -1.972 1.972 0.684 -0.738 4.949 -0.684 4.949 -0.738 Total shielding tensor (ppm): 29.545 1.606 -1.606 1.899 31.893 -4.431 -1.899 -4.431 31.893 Diagonalized sT*s matrix: sDSO 23.251 25.793 42.482 iso= 30.509 sPSO 4.211 2.943 -5.348 iso= 0.602 --------------- --------------- --------------- Total 27.462 28.736 37.134 iso= 31.111 Orientation: X 0.0000002 0.9496342 -0.3133606 Y 0.7071068 -0.2215795 -0.6714928 Z 0.7071068 0.2215793 0.6714928 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 Si 339.825 0.000 1 C 179.732 7.249 2 H 31.111 9.035 3 H 31.111 9.035 4 H 31.111 9.035 5 C 179.732 7.249 6 H 31.111 9.035 7 H 31.111 9.035 8 H 31.111 9.035 9 C 179.732 7.249 10 H 31.111 9.035 11 H 31.111 9.035 12 H 31.111 9.035 13 C 179.732 7.249 14 H 31.111 9.035 15 H 31.111 9.035 16 H 31.111 9.035 NMR shielding tensor and spin rotation calculation done in 0.7 sec Maximum memory used throughout the entire PROP-calculation: 69.7 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 ... 46.854 sec (= 0.781 min) Startup calculation ... 2.042 sec (= 0.034 min) 4.4 % SCF iterations ... 19.793 sec (= 0.330 min) 42.2 % Property integrals ... 20.645 sec (= 0.344 min) 44.1 % SCF Response ... 2.856 sec (= 0.048 min) 6.1 % Property calculations ... 1.518 sec (= 0.025 min) 3.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 47 seconds 581 msec