***************** * 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 13:48:19 2026 * Host name: algochem-pc1 * Process ID: 58689 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,12} *********************************** *************************************** 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 3.012511 -0.171672 -0.131449 C 1.688621 0.230479 -0.716833 C 0.609380 0.461319 0.353885 C -0.732664 1.002733 -0.196980 C -1.323358 0.039937 -1.209867 C -2.189188 -0.928185 -0.817322 C -2.635488 -1.016902 0.574773 C -2.419721 0.015224 1.427702 C -1.743316 1.271311 0.937787 C 3.644030 -1.336950 -0.355465 H 3.478119 0.562333 0.554228 H 1.817160 1.173546 -1.298741 H 1.350570 -0.542959 -1.438178 H 0.422270 -0.488996 0.898744 H 0.991361 1.183906 1.110072 H -0.514485 1.969341 -0.702134 H -0.978914 0.087761 -2.255323 H -2.562407 -1.669221 -1.542392 H -3.174846 -1.917751 0.907611 H -2.789605 -0.025812 2.464995 H -2.536069 1.968799 0.571716 H -1.240124 1.804346 1.772084 H 3.215760 -2.100987 -1.026606 H 4.610405 -1.571597 0.117696 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 5.692821 -0.324413 -0.248403 1 C 6.0000 0 12.011 3.191031 0.435542 -1.354618 2 C 6.0000 0 12.011 1.151561 0.871767 0.668746 3 C 6.0000 0 12.011 -1.384534 1.894891 -0.372238 4 C 6.0000 0 12.011 -2.500784 0.075470 -2.286317 5 C 6.0000 0 12.011 -4.136966 -1.754015 -1.544515 6 C 6.0000 0 12.011 -4.980351 -1.921666 1.086164 7 C 6.0000 0 12.011 -4.572610 0.028769 2.697966 8 C 6.0000 0 12.011 -3.294390 2.402430 1.772161 9 C 6.0000 0 12.011 6.886219 -2.526469 -0.671732 10 H 1.0000 0 1.008 6.572692 1.062655 1.047339 11 H 1.0000 0 1.008 3.433935 2.217681 -2.454265 12 H 1.0000 0 1.008 2.552207 -1.026044 -2.717763 13 H 1.0000 0 1.008 0.797975 -0.924069 1.698380 14 H 1.0000 0 1.008 1.873401 2.237258 2.097732 15 H 1.0000 0 1.008 -0.972236 3.721515 -1.326841 16 H 1.0000 0 1.008 -1.849879 0.165844 -4.261943 17 H 1.0000 0 1.008 -4.842247 -3.154371 -2.914698 18 H 1.0000 0 1.008 -5.999589 -3.624024 1.715136 19 H 1.0000 0 1.008 -5.271589 -0.048778 4.658165 20 H 1.0000 0 1.008 -4.792476 3.720491 1.080387 21 H 1.0000 0 1.008 -2.343495 3.409720 3.348753 22 H 1.0000 0 1.008 6.076906 -3.970290 -1.940004 23 H 1.0000 0 1.008 8.712403 -2.969888 0.222413 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502359672767 0.00000000 0.00000000 C 2 1 0 1.537688290001 112.78989454 0.00000000 C 3 2 1 1.548439041602 114.39839736 174.65920259 C 4 3 2 1.517180152131 110.67459355 59.47885492 C 5 4 3 1.356839479382 120.53675549 91.51289000 C 6 5 4 1.464576008650 120.84163013 3.69166902 C 7 6 5 1.356218034538 120.21180203 13.79838415 C 8 7 6 1.508408095583 120.05363746 1.24453825 C 1 2 3 1.344199476603 125.52897199 117.87801514 H 1 2 3 1.107116569300 115.75038252 299.10413318 H 2 1 3 1.115578128808 109.14726952 120.66783816 H 2 1 3 1.110325820410 109.57074689 237.00789091 H 3 2 1 1.111296576619 109.34136606 297.36548673 H 3 2 1 1.113490114864 109.24003678 53.24674650 H 4 3 2 1.112256115030 107.18309534 300.79941137 H 5 4 3 1.101774501451 118.96159801 276.25353278 H 6 5 4 1.101886237393 120.37212350 184.24893354 H 7 6 5 1.101461350756 119.07702341 191.87981005 H 8 7 6 1.102032165865 120.67855085 177.40925891 H 9 8 7 1.117566466119 107.93936153 90.12920680 H 9 8 7 1.110576419837 111.03027994 205.35494166 H 10 1 2 1.103448219062 121.28291820 0.93015831 H 10 1 2 1.101281611194 121.69270733 180.73873241 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839048336177 0.00000000 0.00000000 C 2 1 0 2.905809747439 112.78989454 0.00000000 C 3 2 1 2.926125723699 114.39839736 174.65920259 C 4 3 2 2.867054983349 110.67459355 59.47885492 C 5 4 3 2.564055023724 120.53675549 91.51289000 C 6 5 4 2.767647558661 120.84163013 3.69166902 C 7 6 5 2.562880663162 120.21180203 13.79838415 C 8 7 6 2.850478198841 120.05363746 1.24453825 C 1 2 3 2.540168880141 125.52897199 117.87801514 H 1 2 3 2.092147114303 115.75038252 299.10413318 H 2 1 3 2.108137144439 109.14726952 120.66783816 H 2 1 3 2.098211719997 109.57074689 237.00789091 H 3 2 1 2.100046183375 109.34136606 297.36548673 H 3 2 1 2.104191369921 109.24003678 53.24674650 H 4 3 2 2.101859448185 107.18309534 300.79941137 H 5 4 3 2.082052069080 118.96159801 276.25353278 H 6 5 4 2.082263219410 120.37212350 184.24893354 H 7 6 5 2.081460300028 119.07702341 191.87981005 H 8 7 6 2.082538984257 120.67855085 177.40925891 H 9 8 7 2.111894557419 107.93936153 90.12920680 H 9 8 7 2.098685284283 111.03027994 205.35494166 H 10 1 2 2.085214936989 121.28291820 0.93015831 H 10 1 2 2.081120641481 121.69270733 180.73873241 --------------------- 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H 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 8C basis set group => 1 Atom 9C basis set group => 1 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 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H 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 ... 24 Number of basis functions ... 1182 Number of shells ... 354 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 ... 5178 # of shells in Aux-J ... 1218 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 5178 # of shells in Aux-JK ... 1218 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 5178 # of shells in Aux-C ... 1218 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354 => 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 ... 62835 Shell pairs after pre-screening ... 48355 Total number of primitive shell pairs ... 156605 Primitive shell pairs kept ... 87188 la=0 lb=0: 5008 shell pairs la=1 lb=0: 11800 shell pairs la=1 lb=1: 6721 shell pairs la=2 lb=0: 5937 shell pairs la=2 lb=1: 6706 shell pairs la=2 lb=2: 1713 shell pairs la=3 lb=0: 2850 shell pairs la=3 lb=1: 3101 shell pairs la=3 lb=2: 1551 shell pairs la=3 lb=3: 367 shell pairs la=4 lb=0: 871 shell pairs la=4 lb=1: 976 shell pairs la=4 lb=2: 490 shell pairs la=4 lb=3: 224 shell pairs la=4 lb=4: 40 shell pairs Checking whether 4 symmetric matrices of dimension 1182 fit in memory :Max Core in MB = 4096.00 MB in use = 68.51 MB left = 4027.49 MB needed = 21.34 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.951883664762 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.913e-06 Time for diagonalization ... 0.102 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.063 sec Total time needed ... 0.172 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 ... 109690 Total number of batches ... 1724 Average number of points per batch ... 63 Average number of grid points per atom ... 4570 Grids setup in 0.4 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 3.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 125.1 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 .... 5178 General Settings: Integral files IntName .... orca_nmr Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 1182 Nuclear Repulsion ENuc .... 492.9518836648 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 = 74.000325669 EX = -55.179144878 EC = -2.410380685 EX+EC = -57.589525563 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.8 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** Finished Guess after 1.5 sec Maximum memory used throughout the entire GUESS-calculation: 120.4 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 -389.4011674493518171 0.00e+00 1.09e-03 2.04e-02 1.48e-01 0.700 4.6 2 -389.5301457914886782 -1.29e-01 8.04e-04 1.45e-02 7.47e-02 0.700 4.6 ***Turning on AO-DIIS*** 3 -389.5782460452358578 -4.81e-02 4.34e-04 1.50e-02 2.54e-02 0.700 4.4 4 -389.6060702795841166 -2.78e-02 9.62e-04 3.79e-02 1.47e-02 0.000 4.3 5 -389.6681023596498221 -6.20e-02 1.25e-04 2.38e-03 5.80e-03 0.000 4.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.6686048636303781 -5.03e-04 5.64e-05 1.13e-03 1.12e-03 4.8 *** Restarting incremental Fock matrix formation *** 7 -389.6686368681365025 -3.20e-05 6.83e-05 1.68e-03 2.46e-04 5.3 8 -389.6686373984991292 -5.30e-07 2.31e-05 6.08e-04 6.41e-04 4.0 9 -389.6686407300309725 -3.33e-06 2.29e-05 4.93e-04 2.83e-04 3.8 10 -389.6686411653800519 -4.35e-07 3.79e-06 1.25e-04 1.13e-04 4.0 11 -389.6686419339704912 -7.69e-07 6.89e-06 1.45e-04 6.49e-05 3.8 12 -389.6686419151482710 1.88e-08 1.71e-06 4.41e-05 1.06e-04 3.8 13 -389.6686420024726090 -8.73e-08 3.70e-06 7.84e-05 2.17e-05 3.8 14 -389.6686419724242683 3.00e-08 1.42e-06 2.53e-05 1.04e-05 3.4 15 -389.6686421172879022 -1.45e-07 1.40e-06 3.79e-05 3.29e-06 3.3 16 -389.6686419227166311 1.95e-07 1.35e-06 6.90e-05 6.50e-06 3.4 17 -389.6686421233256965 -2.01e-07 2.75e-06 1.15e-04 2.59e-06 3.5 18 -389.6686421364848343 -1.32e-08 1.55e-06 7.56e-05 2.93e-06 3.3 19 -389.6686420016162060 1.35e-07 2.41e-06 1.47e-04 2.35e-07 3.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.66864209891997 Eh -10603.42282 eV Components: Nuclear Repulsion : 492.95188366476174 Eh 13413.90270 eV Electronic Energy : -882.62052576368171 Eh -24017.32552 eV One Electron Energy: -1500.82874207474993 Eh -40839.62632 eV Two Electron Energy: 618.20821631106821 Eh 16822.30080 eV Virial components: Potential Energy : -777.10109583360600 Eh -21145.99586 eV Kinetic Energy : 387.43245373468602 Eh 10542.57304 eV Virial Ratio : 2.00577181478391 DFT components: N(Alpha) : 37.000051897341 electrons N(Beta) : 37.000051897341 electrons N(Total) : 74.000103794682 electrons E(X) : -57.113918709560 Eh E(C) : -2.410361420384 Eh E(XC) : -59.524280129944 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.3487e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4664e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.4062e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1230e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3468e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.9146e-07 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.001609 -272.1576 1 2.0000 -9.996535 -272.0195 2 2.0000 -9.993212 -271.9291 3 2.0000 -9.992514 -271.9101 4 2.0000 -9.992093 -271.8987 5 2.0000 -9.990982 -271.8684 6 2.0000 -9.990571 -271.8573 7 2.0000 -9.990329 -271.8507 8 2.0000 -9.989034 -271.8154 9 2.0000 -9.982626 -271.6411 10 2.0000 -0.785831 -21.3836 11 2.0000 -0.741307 -20.1720 12 2.0000 -0.701395 -19.0859 13 2.0000 -0.685197 -18.6451 14 2.0000 -0.652243 -17.7484 15 2.0000 -0.584949 -15.9173 16 2.0000 -0.550754 -14.9868 17 2.0000 -0.531334 -14.4583 18 2.0000 -0.504760 -13.7352 19 2.0000 -0.465508 -12.6671 20 2.0000 -0.436011 -11.8645 21 2.0000 -0.426822 -11.6144 22 2.0000 -0.406860 -11.0712 23 2.0000 -0.397306 -10.8112 24 2.0000 -0.379503 -10.3268 25 2.0000 -0.372321 -10.1314 26 2.0000 -0.367637 -10.0039 27 2.0000 -0.348936 -9.4950 28 2.0000 -0.335382 -9.1262 29 2.0000 -0.324382 -8.8269 30 2.0000 -0.306033 -8.3276 31 2.0000 -0.296071 -8.0565 32 2.0000 -0.287860 -7.8331 33 2.0000 -0.278243 -7.5714 34 2.0000 -0.276287 -7.5181 35 2.0000 -0.228349 -6.2137 36 2.0000 -0.190060 -5.1718 37 0.0000 -0.062856 -1.7104 38 0.0000 -0.023044 -0.6271 39 0.0000 -0.005903 -0.1606 40 0.0000 0.006966 0.1896 41 0.0000 0.009302 0.2531 42 0.0000 0.011001 0.2994 43 0.0000 0.024171 0.6577 44 0.0000 0.029454 0.8015 45 0.0000 0.033085 0.9003 46 0.0000 0.039775 1.0823 47 0.0000 0.042309 1.1513 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.126206 1 C : -0.268081 2 C : -0.117561 3 C : -0.069287 4 C : -0.226288 5 C : -0.122281 6 C : -0.121881 7 C : -0.173017 8 C : -0.166707 9 C : -0.239053 10 H : 0.091340 11 H : 0.121182 12 H : 0.103203 13 H : 0.158537 14 H : 0.111073 15 H : 0.136247 16 H : 0.133430 17 H : 0.116914 18 H : 0.115417 19 H : 0.107473 20 H : 0.108755 21 H : 0.112693 22 H : 0.100460 23 H : 0.113638 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.233181 s : 3.233181 pz : 0.955284 p : 2.802684 px : 0.923255 py : 0.924145 dz2 : 0.007194 d : 0.081555 dxz : 0.012655 dyz : 0.020944 dx2y2 : 0.018529 dxy : 0.022233 f0 : 0.000834 f : 0.008206 f+1 : 0.000992 f-1 : 0.000738 f+2 : 0.000902 f-2 : 0.001343 f+3 : 0.001544 f-3 : 0.001852 g0 : 0.000045 g : 0.000580 g+1 : 0.000032 g-1 : 0.000042 g+2 : 0.000040 g-2 : 0.000054 g+3 : 0.000108 g-3 : 0.000041 g+4 : 0.000107 g-4 : 0.000110 1 C s : 3.356117 s : 3.356117 pz : 0.958976 p : 2.805847 px : 0.816036 py : 1.030835 dz2 : 0.011139 d : 0.098730 dxz : 0.011879 dyz : 0.031920 dx2y2 : 0.026158 dxy : 0.017634 f0 : 0.001035 f : 0.006931 f+1 : 0.001330 f-1 : 0.000523 f+2 : 0.000964 f-2 : 0.001073 f+3 : 0.001003 f-3 : 0.001003 g0 : 0.000027 g : 0.000456 g+1 : 0.000050 g-1 : 0.000014 g+2 : 0.000085 g-2 : 0.000045 g+3 : 0.000086 g-3 : 0.000092 g+4 : 0.000030 g-4 : 0.000026 2 C s : 3.241292 s : 3.241292 pz : 0.944512 p : 2.757224 px : 0.766923 py : 1.045788 dz2 : 0.011729 d : 0.111349 dxz : 0.013853 dyz : 0.042627 dx2y2 : 0.026166 dxy : 0.016974 f0 : 0.000999 f : 0.007261 f+1 : 0.001373 f-1 : 0.000563 f+2 : 0.000977 f-2 : 0.001177 f+3 : 0.001212 f-3 : 0.000958 g0 : 0.000026 g : 0.000436 g+1 : 0.000050 g-1 : 0.000016 g+2 : 0.000068 g-2 : 0.000054 g+3 : 0.000084 g-3 : 0.000080 g+4 : 0.000030 g-4 : 0.000027 3 C s : 3.292796 s : 3.292796 pz : 0.838385 p : 2.640848 px : 0.826179 py : 0.976284 dz2 : 0.017446 d : 0.126156 dxz : 0.018346 dyz : 0.029216 dx2y2 : 0.034701 dxy : 0.026449 f0 : 0.001310 f : 0.008967 f+1 : 0.001415 f-1 : 0.001056 f+2 : 0.001512 f-2 : 0.001376 f+3 : 0.001193 f-3 : 0.001105 g0 : 0.000032 g : 0.000520 g+1 : 0.000058 g-1 : 0.000041 g+2 : 0.000067 g-2 : 0.000067 g+3 : 0.000090 g-3 : 0.000098 g+4 : 0.000033 g-4 : 0.000034 4 C s : 3.272511 s : 3.272511 pz : 0.999153 p : 2.851342 px : 0.957206 py : 0.894983 dz2 : 0.025894 d : 0.093540 dxz : 0.021719 dyz : 0.008232 dx2y2 : 0.023872 dxy : 0.013823 f0 : 0.001104 f : 0.008331 f+1 : 0.000914 f-1 : 0.001431 f+2 : 0.000904 f-2 : 0.001464 f+3 : 0.001120 f-3 : 0.001394 g0 : 0.000065 g : 0.000563 g+1 : 0.000073 g-1 : 0.000058 g+2 : 0.000029 g-2 : 0.000078 g+3 : 0.000069 g-3 : 0.000063 g+4 : 0.000051 g-4 : 0.000076 5 C s : 3.213065 s : 3.213065 pz : 0.929672 p : 2.815462 px : 0.951952 py : 0.933838 dz2 : 0.010707 d : 0.084577 dxz : 0.017875 dyz : 0.029961 dx2y2 : 0.015487 dxy : 0.010548 f0 : 0.001385 f : 0.008580 f+1 : 0.001290 f-1 : 0.001647 f+2 : 0.000562 f-2 : 0.001335 f+3 : 0.001183 f-3 : 0.001177 g0 : 0.000107 g : 0.000597 g+1 : 0.000086 g-1 : 0.000068 g+2 : 0.000033 g-2 : 0.000079 g+3 : 0.000063 g-3 : 0.000039 g+4 : 0.000051 g-4 : 0.000072 6 C s : 3.202244 s : 3.202244 pz : 0.894914 p : 2.829851 px : 0.987748 py : 0.947190 dz2 : 0.018160 d : 0.080555 dxz : 0.017267 dyz : 0.020703 dx2y2 : 0.008799 dxy : 0.015625 f0 : 0.001439 f : 0.008630 f+1 : 0.000948 f-1 : 0.002111 f+2 : 0.001125 f-2 : 0.001412 f+3 : 0.001023 f-3 : 0.000573 g0 : 0.000092 g : 0.000601 g+1 : 0.000064 g-1 : 0.000114 g+2 : 0.000080 g-2 : 0.000054 g+3 : 0.000085 g-3 : 0.000065 g+4 : 0.000025 g-4 : 0.000021 7 C s : 3.258756 s : 3.258756 pz : 0.968080 p : 2.812414 px : 0.954121 py : 0.890213 dz2 : 0.026198 d : 0.093036 dxz : 0.015130 dyz : 0.017553 dx2y2 : 0.017355 dxy : 0.016800 f0 : 0.000964 f : 0.008245 f+1 : 0.000726 f-1 : 0.001890 f+2 : 0.001167 f-2 : 0.001478 f+3 : 0.000873 f-3 : 0.001146 g0 : 0.000063 g : 0.000567 g+1 : 0.000046 g-1 : 0.000084 g+2 : 0.000074 g-2 : 0.000055 g+3 : 0.000089 g-3 : 0.000080 g+4 : 0.000043 g-4 : 0.000031 8 C s : 3.248846 s : 3.248846 pz : 0.919352 p : 2.815006 px : 0.941855 py : 0.953799 dz2 : 0.012183 d : 0.095174 dxz : 0.017977 dyz : 0.024729 dx2y2 : 0.012347 dxy : 0.027938 f0 : 0.001001 f : 0.007217 f+1 : 0.001019 f-1 : 0.001145 f+2 : 0.000818 f-2 : 0.001136 f+3 : 0.000872 f-3 : 0.001225 g0 : 0.000030 g : 0.000464 g+1 : 0.000058 g-1 : 0.000024 g+2 : 0.000040 g-2 : 0.000090 g+3 : 0.000073 g-3 : 0.000069 g+4 : 0.000051 g-4 : 0.000030 9 C s : 3.238629 s : 3.238629 pz : 0.999075 p : 2.933835 px : 0.998836 py : 0.935924 dz2 : 0.003621 d : 0.060515 dxz : 0.010592 dyz : 0.015462 dx2y2 : 0.017992 dxy : 0.012848 f0 : 0.000832 f : 0.005603 f+1 : 0.000324 f-1 : 0.000671 f+2 : 0.000644 f-2 : 0.000835 f+3 : 0.000982 f-3 : 0.001316 g0 : 0.000033 g : 0.000472 g+1 : 0.000026 g-1 : 0.000038 g+2 : 0.000027 g-2 : 0.000045 g+3 : 0.000095 g-3 : 0.000023 g+4 : 0.000090 g-4 : 0.000095 10 H s : 0.859711 s : 0.859711 pz : 0.016909 p : 0.043967 px : 0.013592 py : 0.013466 dz2 : 0.000894 d : 0.004901 dxz : 0.001041 dyz : 0.001119 dx2y2 : 0.000985 dxy : 0.000862 f0 : 0.000009 f : 0.000080 f+1 : 0.000005 f-1 : 0.000012 f+2 : 0.000005 f-2 : 0.000039 f+3 : 0.000012 f-3 : -0.000002 11 H s : 0.831754 s : 0.831754 pz : 0.014830 p : 0.041577 px : 0.015666 py : 0.011082 dz2 : 0.000928 d : 0.005403 dxz : 0.000842 dyz : 0.001399 dx2y2 : 0.000913 dxy : 0.001321 f0 : 0.000014 f : 0.000083 f+1 : 0.000001 f-1 : 0.000005 f+2 : 0.000041 f-2 : 0.000005 f+3 : 0.000003 f-3 : 0.000015 12 H s : 0.844145 s : 0.844145 pz : 0.016049 p : 0.046500 px : 0.017257 py : 0.013193 dz2 : 0.001294 d : 0.006066 dxz : 0.001242 dyz : 0.001398 dx2y2 : 0.001185 dxy : 0.000946 f0 : 0.000007 f : 0.000087 f+1 : 0.000005 f-1 : 0.000020 f+2 : 0.000021 f-2 : 0.000024 f+3 : 0.000009 f-3 : 0.000001 13 H s : 0.788740 s : 0.788740 pz : 0.016175 p : 0.047057 px : 0.016192 py : 0.014689 dz2 : 0.000842 d : 0.005582 dxz : 0.000784 dyz : 0.001509 dx2y2 : 0.001129 dxy : 0.001318 f0 : 0.000015 f : 0.000084 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000037 f-2 : 0.000007 f+3 : 0.000007 f-3 : 0.000015 14 H s : 0.838358 s : 0.838358 pz : 0.015591 p : 0.044784 px : 0.015431 py : 0.013762 dz2 : 0.001356 d : 0.005699 dxz : 0.001321 dyz : 0.001161 dx2y2 : 0.001019 dxy : 0.000842 f0 : 0.000004 f : 0.000085 f+1 : 0.000008 f-1 : 0.000024 f+2 : 0.000014 f-2 : 0.000027 f+3 : 0.000008 f-3 : 0.000000 15 H s : 0.807651 s : 0.807651 pz : 0.015741 p : 0.049425 px : 0.015214 py : 0.018470 dz2 : 0.000935 d : 0.006594 dxz : 0.000832 dyz : 0.001782 dx2y2 : 0.001451 dxy : 0.001593 f0 : 0.000016 f : 0.000083 f+1 : 0.000001 f-1 : -0.000001 f+2 : 0.000033 f-2 : 0.000009 f+3 : 0.000011 f-3 : 0.000015 16 H s : 0.820585 s : 0.820585 pz : 0.015062 p : 0.041257 px : 0.014278 py : 0.011916 dz2 : 0.001833 d : 0.004648 dxz : 0.001166 dyz : 0.001229 dx2y2 : 0.000220 dxy : 0.000200 f0 : 0.000045 f : 0.000080 f+1 : 0.000036 f-1 : -0.000003 f+2 : 0.000002 f-2 : -0.000001 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.833221 s : 0.833221 pz : 0.014522 p : 0.044934 px : 0.015419 py : 0.014992 dz2 : 0.001236 d : 0.004852 dxz : 0.000700 dyz : 0.001300 dx2y2 : 0.000797 dxy : 0.000818 f0 : 0.000004 f : 0.000079 f+1 : 0.000005 f-1 : 0.000018 f+2 : 0.000015 f-2 : 0.000028 f+3 : 0.000008 f-3 : 0.000001 18 H s : 0.834399 s : 0.834399 pz : 0.010913 p : 0.045226 px : 0.018949 py : 0.015363 dz2 : 0.000579 d : 0.004879 dxz : 0.000588 dyz : 0.001148 dx2y2 : 0.001173 dxy : 0.001391 f0 : 0.000013 f : 0.000079 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000005 f-2 : 0.000018 f+3 : 0.000040 f-3 : -0.000000 19 H s : 0.844432 s : 0.844432 pz : 0.015355 p : 0.043316 px : 0.017507 py : 0.010454 dz2 : 0.001568 d : 0.004699 dxz : 0.001430 dyz : 0.001312 dx2y2 : 0.000133 dxy : 0.000256 f0 : 0.000037 f : 0.000080 f+1 : 0.000045 f-1 : -0.000004 f+2 : 0.000003 f-2 : -0.000001 f+3 : 0.000000 f-3 : -0.000000 20 H s : 0.840608 s : 0.840608 pz : 0.012726 p : 0.044872 px : 0.012748 py : 0.019398 dz2 : 0.000764 d : 0.005680 dxz : 0.001066 dyz : 0.000834 dx2y2 : 0.001689 dxy : 0.001326 f0 : 0.000013 f : 0.000085 f+1 : 0.000004 f-1 : 0.000002 f+2 : 0.000002 f-2 : 0.000025 f+3 : 0.000013 f-3 : 0.000025 21 H s : 0.838569 s : 0.838569 pz : 0.012884 p : 0.042874 px : 0.013206 py : 0.016784 dz2 : 0.001568 d : 0.005778 dxz : 0.001184 dyz : 0.001300 dx2y2 : 0.000786 dxy : 0.000940 f0 : -0.000000 f : 0.000087 f+1 : 0.000021 f-1 : 0.000025 f+2 : 0.000001 f-2 : 0.000035 f+3 : 0.000003 f-3 : 0.000001 22 H s : 0.849946 s : 0.849946 pz : 0.017318 p : 0.045029 px : 0.013606 py : 0.014105 dz2 : 0.000880 d : 0.004480 dxz : 0.000722 dyz : 0.001135 dx2y2 : 0.000915 dxy : 0.000828 f0 : 0.000011 f : 0.000085 f+1 : 0.000004 f-1 : 0.000012 f+2 : 0.000011 f-2 : 0.000035 f+3 : 0.000013 f-3 : -0.000001 23 H s : 0.837723 s : 0.837723 pz : 0.015687 p : 0.044163 px : 0.016141 py : 0.012334 dz2 : 0.000624 d : 0.004391 dxz : 0.001264 dyz : 0.000335 dx2y2 : 0.001048 dxy : 0.001120 f0 : 0.000018 f : 0.000085 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000032 f-2 : 0.000008 f+3 : 0.000017 f-3 : 0.000011 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.064040 1 C : 0.085571 2 C : 0.117204 3 C : -0.047295 4 C : 0.110483 5 C : 0.067786 6 C : 0.061000 7 C : 0.107322 8 C : 0.107401 9 C : 0.220571 10 H : -0.076195 11 H : -0.047708 12 H : -0.050438 13 H : -0.038995 14 H : -0.047588 15 H : -0.041816 16 H : -0.075029 17 H : -0.075563 18 H : -0.077011 19 H : -0.080622 20 H : -0.039664 21 H : -0.046654 22 H : -0.097208 23 H : -0.099593 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.567104 s : 2.567104 pz : 0.841821 p : 2.749521 px : 0.918015 py : 0.989685 dz2 : 0.048388 d : 0.563876 dxz : 0.091601 dyz : 0.120791 dx2y2 : 0.148496 dxy : 0.154601 f0 : 0.004575 f : 0.052615 f+1 : 0.006998 f-1 : 0.003846 f+2 : 0.007132 f-2 : 0.007347 f+3 : 0.009682 f-3 : 0.013035 g0 : 0.000347 g : 0.002844 g+1 : 0.000212 g-1 : 0.000213 g+2 : 0.000290 g-2 : 0.000218 g+3 : 0.000522 g-3 : 0.000177 g+4 : 0.000448 g-4 : 0.000416 1 C s : 2.494757 s : 2.494757 pz : 0.915111 p : 2.771807 px : 0.910583 py : 0.946114 dz2 : 0.069849 d : 0.585468 dxz : 0.140560 dyz : 0.152223 dx2y2 : 0.128192 dxy : 0.094644 f0 : 0.008608 f : 0.060583 f+1 : 0.010324 f-1 : 0.005089 f+2 : 0.010070 f-2 : 0.009186 f+3 : 0.008321 f-3 : 0.008984 g0 : 0.000208 g : 0.001812 g+1 : 0.000241 g-1 : 0.000057 g+2 : 0.000221 g-2 : 0.000214 g+3 : 0.000231 g-3 : 0.000265 g+4 : 0.000212 g-4 : 0.000163 2 C s : 2.492174 s : 2.492174 pz : 0.909504 p : 2.746159 px : 0.888724 py : 0.947930 dz2 : 0.070095 d : 0.584045 dxz : 0.138894 dyz : 0.151590 dx2y2 : 0.123014 dxy : 0.100451 f0 : 0.008075 f : 0.058672 f+1 : 0.009826 f-1 : 0.005284 f+2 : 0.009137 f-2 : 0.009694 f+3 : 0.008753 f-3 : 0.007903 g0 : 0.000196 g : 0.001747 g+1 : 0.000230 g-1 : 0.000074 g+2 : 0.000177 g-2 : 0.000245 g+3 : 0.000252 g-3 : 0.000219 g+4 : 0.000202 g-4 : 0.000152 3 C s : 2.497365 s : 2.497365 pz : 0.913972 p : 2.755108 px : 0.904557 py : 0.936579 dz2 : 0.120315 d : 0.719715 dxz : 0.164888 dyz : 0.159293 dx2y2 : 0.150453 dxy : 0.124766 f0 : 0.011519 f : 0.072843 f+1 : 0.011192 f-1 : 0.007861 f+2 : 0.012040 f-2 : 0.010585 f+3 : 0.009589 f-3 : 0.010057 g0 : 0.000176 g : 0.002264 g+1 : 0.000281 g-1 : 0.000277 g+2 : 0.000226 g-2 : 0.000258 g+3 : 0.000285 g-3 : 0.000358 g+4 : 0.000232 g-4 : 0.000171 4 C s : 2.552481 s : 2.552481 pz : 0.960790 p : 2.743059 px : 0.880030 py : 0.902240 dz2 : 0.134227 d : 0.537818 dxz : 0.102012 dyz : 0.104431 dx2y2 : 0.104750 dxy : 0.092399 f0 : 0.007731 f : 0.053342 f+1 : 0.007740 f-1 : 0.009777 f+2 : 0.006878 f-2 : 0.009359 f+3 : 0.006405 f-3 : 0.005452 g0 : 0.000272 g : 0.002817 g+1 : 0.000368 g-1 : 0.000210 g+2 : 0.000177 g-2 : 0.000382 g+3 : 0.000392 g-3 : 0.000302 g+4 : 0.000283 g-4 : 0.000430 5 C s : 2.554647 s : 2.554647 pz : 0.960474 p : 2.772880 px : 0.882164 py : 0.930242 dz2 : 0.122056 d : 0.546548 dxz : 0.125200 dyz : 0.161358 dx2y2 : 0.064961 dxy : 0.072973 f0 : 0.010351 f : 0.055222 f+1 : 0.009440 f-1 : 0.011723 f+2 : 0.003884 f-2 : 0.008944 f+3 : 0.006232 f-3 : 0.004647 g0 : 0.000490 g : 0.002918 g+1 : 0.000308 g-1 : 0.000227 g+2 : 0.000171 g-2 : 0.000477 g+3 : 0.000433 g-3 : 0.000122 g+4 : 0.000294 g-4 : 0.000396 6 C s : 2.555489 s : 2.555489 pz : 0.971982 p : 2.779977 px : 0.832616 py : 0.975379 dz2 : 0.168245 d : 0.545416 dxz : 0.101381 dyz : 0.152841 dx2y2 : 0.049641 dxy : 0.073306 f0 : 0.009849 f : 0.055200 f+1 : 0.005935 f-1 : 0.015953 f+2 : 0.007895 f-2 : 0.007924 f+3 : 0.005664 f-3 : 0.001980 g0 : 0.000337 g : 0.002919 g+1 : 0.000303 g-1 : 0.000552 g+2 : 0.000384 g-2 : 0.000237 g+3 : 0.000444 g-3 : 0.000171 g+4 : 0.000245 g-4 : 0.000245 7 C s : 2.558170 s : 2.558170 pz : 0.980813 p : 2.739067 px : 0.808652 py : 0.949602 dz2 : 0.141063 d : 0.539358 dxz : 0.063223 dyz : 0.127103 dx2y2 : 0.100909 dxy : 0.107060 f0 : 0.007038 f : 0.053261 f+1 : 0.004326 f-1 : 0.012984 f+2 : 0.008500 f-2 : 0.008860 f+3 : 0.005643 f-3 : 0.005909 g0 : 0.000248 g : 0.002822 g+1 : 0.000336 g-1 : 0.000350 g+2 : 0.000357 g-2 : 0.000240 g+3 : 0.000417 g-3 : 0.000256 g+4 : 0.000372 g-4 : 0.000246 8 C s : 2.491645 s : 2.491645 pz : 0.915051 p : 2.763252 px : 0.923882 py : 0.924319 dz2 : 0.093878 d : 0.575280 dxz : 0.124030 dyz : 0.127796 dx2y2 : 0.080860 dxy : 0.148717 f0 : 0.007812 f : 0.060575 f+1 : 0.008220 f-1 : 0.009931 f+2 : 0.006351 f-2 : 0.010812 f+3 : 0.007520 f-3 : 0.009930 g0 : 0.000178 g : 0.001846 g+1 : 0.000231 g-1 : 0.000135 g+2 : 0.000145 g-2 : 0.000314 g+3 : 0.000216 g-3 : 0.000205 g+4 : 0.000300 g-4 : 0.000122 9 C s : 2.574607 s : 2.574607 pz : 0.868803 p : 2.798456 px : 0.948583 py : 0.981070 dz2 : 0.025902 d : 0.366503 dxz : 0.040610 dyz : 0.091926 dx2y2 : 0.109590 dxy : 0.098475 f0 : 0.004751 f : 0.037497 f+1 : 0.002544 f-1 : 0.003168 f+2 : 0.005294 f-2 : 0.005102 f+3 : 0.006953 f-3 : 0.009685 g0 : 0.000272 g : 0.002366 g+1 : 0.000207 g-1 : 0.000201 g+2 : 0.000229 g-2 : 0.000178 g+3 : 0.000476 g-3 : 0.000104 g+4 : 0.000365 g-4 : 0.000334 10 H s : 0.777490 s : 0.777490 pz : 0.085388 p : 0.234084 px : 0.064772 py : 0.083923 dz2 : 0.012827 d : 0.062965 dxz : 0.011108 dyz : 0.014532 dx2y2 : 0.013356 dxy : 0.011142 f0 : 0.000148 f : 0.001657 f+1 : 0.000137 f-1 : 0.000342 f+2 : 0.000340 f-2 : 0.000315 f+3 : 0.000165 f-3 : 0.000210 11 H s : 0.745745 s : 0.745745 pz : 0.075168 p : 0.234857 px : 0.057778 py : 0.101911 dz2 : 0.012060 d : 0.065439 dxz : 0.007547 dyz : 0.017825 dx2y2 : 0.012611 dxy : 0.015397 f0 : 0.000100 f : 0.001667 f+1 : 0.000033 f-1 : 0.000463 f+2 : 0.000301 f-2 : 0.000314 f+3 : 0.000255 f-3 : 0.000200 12 H s : 0.745831 s : 0.745831 pz : 0.083095 p : 0.236863 px : 0.064744 py : 0.089024 dz2 : 0.015654 d : 0.066043 dxz : 0.011677 dyz : 0.015339 dx2y2 : 0.012673 dxy : 0.010700 f0 : 0.000153 f : 0.001701 f+1 : 0.000129 f-1 : 0.000456 f+2 : 0.000331 f-2 : 0.000324 f+3 : 0.000139 f-3 : 0.000170 13 H s : 0.738134 s : 0.738134 pz : 0.072743 p : 0.233391 px : 0.057579 py : 0.103069 dz2 : 0.011040 d : 0.065772 dxz : 0.006907 dyz : 0.018688 dx2y2 : 0.013454 dxy : 0.015683 f0 : 0.000106 f : 0.001697 f+1 : 0.000037 f-1 : 0.000436 f+2 : 0.000317 f-2 : 0.000299 f+3 : 0.000278 f-3 : 0.000224 14 H s : 0.747080 s : 0.747080 pz : 0.086854 p : 0.233020 px : 0.061470 py : 0.084696 dz2 : 0.016716 d : 0.065801 dxz : 0.012901 dyz : 0.014660 dx2y2 : 0.011709 dxy : 0.009815 f0 : 0.000182 f : 0.001687 f+1 : 0.000165 f-1 : 0.000428 f+2 : 0.000335 f-2 : 0.000307 f+3 : 0.000132 f-3 : 0.000138 15 H s : 0.740837 s : 0.740837 pz : 0.069626 p : 0.231512 px : 0.058713 py : 0.103173 dz2 : 0.010611 d : 0.067712 dxz : 0.006872 dyz : 0.018541 dx2y2 : 0.014417 dxy : 0.017270 f0 : 0.000115 f : 0.001756 f+1 : 0.000039 f-1 : 0.000415 f+2 : 0.000309 f-2 : 0.000292 f+3 : 0.000326 f-3 : 0.000259 16 H s : 0.774194 s : 0.774194 pz : 0.112438 p : 0.235749 px : 0.065945 py : 0.057366 dz2 : 0.021722 d : 0.063383 dxz : 0.018389 dyz : 0.018670 dx2y2 : 0.002423 dxy : 0.002179 f0 : 0.000546 f : 0.001703 f+1 : 0.000429 f-1 : 0.000445 f+2 : 0.000142 f-2 : 0.000127 f+3 : 0.000008 f-3 : 0.000006 17 H s : 0.778060 s : 0.778060 pz : 0.080414 p : 0.232900 px : 0.067159 py : 0.085328 dz2 : 0.016160 d : 0.062916 dxz : 0.009783 dyz : 0.014907 dx2y2 : 0.011017 dxy : 0.011049 f0 : 0.000215 f : 0.001687 f+1 : 0.000125 f-1 : 0.000405 f+2 : 0.000317 f-2 : 0.000312 f+3 : 0.000135 f-3 : 0.000178 18 H s : 0.778852 s : 0.778852 pz : 0.057420 p : 0.233505 px : 0.078303 py : 0.097781 dz2 : 0.008382 d : 0.062963 dxz : 0.006643 dyz : 0.014682 dx2y2 : 0.017374 dxy : 0.015883 f0 : 0.000150 f : 0.001691 f+1 : 0.000107 f-1 : 0.000276 f+2 : 0.000147 f-2 : 0.000288 f+3 : 0.000288 f-3 : 0.000435 19 H s : 0.780341 s : 0.780341 pz : 0.111522 p : 0.235621 px : 0.070620 py : 0.053479 dz2 : 0.021350 d : 0.062965 dxz : 0.018479 dyz : 0.018601 dx2y2 : 0.001950 dxy : 0.002586 f0 : 0.000528 f : 0.001695 f+1 : 0.000446 f-1 : 0.000429 f+2 : 0.000119 f-2 : 0.000159 f+3 : 0.000006 f-3 : 0.000009 20 H s : 0.739435 s : 0.739435 pz : 0.065170 p : 0.233512 px : 0.086717 py : 0.081625 dz2 : 0.008285 d : 0.065065 dxz : 0.013124 dyz : 0.009626 dx2y2 : 0.019016 dxy : 0.015014 f0 : 0.000128 f : 0.001653 f+1 : 0.000216 f-1 : 0.000139 f+2 : 0.000182 f-2 : 0.000293 f+3 : 0.000347 f-3 : 0.000348 21 H s : 0.745793 s : 0.745793 pz : 0.089442 p : 0.233321 px : 0.071956 py : 0.071923 dz2 : 0.018239 d : 0.065837 dxz : 0.014655 dyz : 0.014530 dx2y2 : 0.009467 dxy : 0.008946 f0 : 0.000279 f : 0.001703 f+1 : 0.000260 f-1 : 0.000321 f+2 : 0.000352 f-2 : 0.000297 f+3 : 0.000124 f-3 : 0.000069 22 H s : 0.791212 s : 0.791212 pz : 0.087286 p : 0.242505 px : 0.070100 py : 0.085118 dz2 : 0.013122 d : 0.061871 dxz : 0.009624 dyz : 0.014488 dx2y2 : 0.013576 dxy : 0.011061 f0 : 0.000139 f : 0.001619 f+1 : 0.000110 f-1 : 0.000370 f+2 : 0.000329 f-2 : 0.000291 f+3 : 0.000172 f-3 : 0.000208 23 H s : 0.794235 s : 0.794235 pz : 0.076478 p : 0.242144 px : 0.107169 py : 0.058496 dz2 : 0.009462 d : 0.061585 dxz : 0.016417 dyz : 0.004953 dx2y2 : 0.014112 dxy : 0.016642 f0 : 0.000104 f : 0.001628 f+1 : 0.000379 f-1 : 0.000028 f+2 : 0.000270 f-2 : 0.000247 f+3 : 0.000294 f-3 : 0.000307 ***************************** * 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 6.1262 6.0000 -0.1262 3.8113 3.8113 -0.0000 1 C 6.2681 6.0000 -0.2681 3.8095 3.8095 -0.0000 2 C 6.1176 6.0000 -0.1176 3.5865 3.5865 -0.0000 3 C 6.0693 6.0000 -0.0693 3.6073 3.6073 -0.0000 4 C 6.2263 6.0000 -0.2263 3.8492 3.8492 -0.0000 5 C 6.1223 6.0000 -0.1223 3.8853 3.8853 0.0000 6 C 6.1219 6.0000 -0.1219 3.8795 3.8795 0.0000 7 C 6.1730 6.0000 -0.1730 3.8526 3.8526 0.0000 8 C 6.1667 6.0000 -0.1667 3.7820 3.7820 -0.0000 9 C 6.2391 6.0000 -0.2391 3.8691 3.8691 -0.0000 10 H 0.9087 1.0000 0.0913 1.0306 1.0306 -0.0000 11 H 0.8788 1.0000 0.1212 1.0167 1.0167 -0.0000 12 H 0.8968 1.0000 0.1032 1.0152 1.0152 -0.0000 13 H 0.8415 1.0000 0.1585 1.0245 1.0245 -0.0000 14 H 0.8889 1.0000 0.1111 1.0291 1.0291 -0.0000 15 H 0.8638 1.0000 0.1362 1.0233 1.0233 -0.0000 16 H 0.8666 1.0000 0.1334 1.0043 1.0043 -0.0000 17 H 0.8831 1.0000 0.1169 1.0178 1.0178 0.0000 18 H 0.8846 1.0000 0.1154 1.0146 1.0146 -0.0000 19 H 0.8925 1.0000 0.1075 1.0293 1.0293 0.0000 20 H 0.8912 1.0000 0.1088 1.0235 1.0235 -0.0000 21 H 0.8873 1.0000 0.1127 0.9946 0.9946 -0.0000 22 H 0.8995 1.0000 0.1005 1.0412 1.0412 -0.0000 23 H 0.8864 1.0000 0.1136 1.0265 1.0265 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9905 B( 0-C , 9-C ) : 1.8053 B( 0-C , 10-H ) : 1.0141 B( 1-C , 2-C ) : 0.8413 B( 1-C , 11-H ) : 0.9741 B( 1-C , 12-H ) : 0.9777 B( 2-C , 3-C ) : 0.8143 B( 2-C , 13-H ) : 0.9726 B( 2-C , 14-H ) : 0.9887 B( 3-C , 4-C ) : 0.9331 B( 3-C , 8-C ) : 0.8397 B( 3-C , 15-H ) : 0.9906 B( 4-C , 5-C ) : 1.7234 B( 4-C , 16-H ) : 1.0018 B( 5-C , 6-C ) : 1.1111 B( 5-C , 17-H ) : 1.0141 B( 6-C , 7-C ) : 1.7105 B( 6-C , 18-H ) : 1.0133 B( 7-C , 8-C ) : 0.9824 B( 7-C , 19-H ) : 1.0130 B( 8-C , 20-H ) : 0.9660 B( 8-C , 21-H ) : 0.9784 B( 9-C , 22-H ) : 1.0098 B( 9-C , 23-H ) : 1.0046 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 19 sec Total time .... 79.996 sec Sum of individual times .... 77.012 sec ( 96.3%) SCF preparation .... 0.601 sec ( 0.8%) Fock matrix formation .... 70.075 sec ( 87.6%) Startup .... 0.240 sec ( 0.3% of F) Split-RI-J .... 46.136 sec ( 65.8% of F) XC integration .... 25.584 sec ( 36.5% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.067 sec ( 8.1% of XC) Density eval. .... 10.038 sec ( 39.2% of XC) XC-Functional eval. .... 0.154 sec ( 0.6% of XC) XC-Potential eval. .... 11.078 sec ( 43.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.755 sec ( 0.9%) Total Energy calculation .... 0.308 sec ( 0.4%) Population analysis .... 0.201 sec ( 0.3%) Orbital Transformation .... 0.522 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.232 sec ( 2.8%) SOSCF solution .... 2.318 sec ( 2.9%) Finished LeanSCF after 80.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 148.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 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 ( 24 nuclei) Tau option for meta-GGA DFT with GIAOs ... Dobson Choice of electric origin ... Center of mass Position of electric origin ... ( -0.3236, -0.0670, -0.0207) 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 ( 0.3 sec) Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 19.8 sec) DFT XC-terms ... done ( 28.2 sec) Extracting occupied and virtual blocks ... Operator 0 NO= 37 NV=1145 Transforming and RHS contribution ... done Adding eps_i * S(B)_ai terms ... done Projecting overlap derivatives ... done ( 0.3 sec) Recalculating density on grid ... done ( 0.8 sec) Calculating the xc-kernel ... done ( 0.0 sec) Building VXC[dS/dB_ij] ... done ( 6.2 sec) Transforming to MO basis ... done Summing VXC[dS/dB_ij] into RHS contribs.... done GIAO Right hand sides done ( 56.5 sec) Property integrals calculated in 56.7 sec Maximum memory used throughout the entire PROPINT-calculation: 318.8 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.668642098920 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 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 ... -0.323642 -0.067031 -0.020722 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 72 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 ... 1182 Dimension of the CPSCF-problem ... 42365 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 = 1.8206e-01 ( 1.6 sec 0/ 3 done) ITERATION 1: ||err||_max = 2.1478e-03 ( 1.7 sec 0/ 3 done) ITERATION 2: ||err||_max = 2.5220e-05 ( 1.6 sec 3/ 3 done) CP-SCF equations solved in 4.9 sec Response densities calculated in 0.2 sec Maximum memory used throughout the entire SCFRESP-calculation: 183.6 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_nmr.gbw Number of atoms ... 24 Number of basis functions ... 1182 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 ... -0.323642 -0.067031 -0.020722 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 ( 24 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 : -389.6686420989199746 Eh Basis : AO X Y Z Electronic contribution: -4.287987193 -0.644686690 -0.212077656 Nuclear contribution : 4.209494532 0.871857256 0.269532260 ----------------------------------------- Total Dipole Moment : -0.078492661 0.227170566 0.057454604 ----------------------------------------- Magnitude (a.u.) : 0.247120609 Magnitude (Debye) : 0.628130671 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.087666 0.022362 0.021216 Rotational constants in MHz : 2628.158076 670.396855 636.046100 Dipole components along the rotational axes: x,y,z [a.u.] : 0.104616 0.206180 -0.087257 x,y,z [Debye]: 0.265913 0.524068 -0.221791 Dipole moment calculation done in 0.1 sec GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.2 sec) ------------------- CHEMICAL SHIELDINGS (ppm) ------------------- Method : SCF Type of density : Electron Density Type of derivative : Magnetic Field (with GIAOs) (Direction=X) Multiplicity : 1 Irrep : 0 Basis : AO -------------- Nucleus 0C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.856 -11.049 7.797 -7.139 261.662 1.214 8.549 5.639 238.208 Paramagnetic contribution to the shielding tensor (ppm): -253.501 -5.335 -104.300 -6.471 -229.542 -62.077 -98.081 -74.781 -185.200 Total shielding tensor (ppm): 9.354 -16.384 -96.503 -13.609 32.120 -60.863 -89.531 -69.142 53.008 Diagonalized sT*s matrix: sDSO 271.023 255.869 235.833 iso= 254.242 sPSO -233.229 -343.348 -91.666 iso= -222.748 --------------- --------------- --------------- Total 37.794 -87.479 144.168 iso= 31.494 Orientation: X 0.6327424 0.6087147 -0.4786475 Y -0.7743435 0.4930646 -0.3965847 Z -0.0054028 0.6215736 0.7833372 -------------- Nucleus 1C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 258.631 -6.723 -3.087 -1.785 238.670 -6.393 -8.704 -3.570 249.179 Paramagnetic contribution to the shielding tensor (ppm): -104.449 -2.742 9.019 -4.327 -111.453 -1.650 10.518 -2.220 -110.125 Total shielding tensor (ppm): 154.182 -9.465 5.932 -6.112 127.217 -8.043 1.814 -5.791 139.053 Diagonalized sT*s matrix: sDSO 235.220 255.292 255.969 iso= 248.827 sPSO -112.220 -115.812 -97.995 iso= -108.676 --------------- --------------- --------------- Total 123.000 139.479 157.974 iso= 140.151 Orientation: X 0.1888170 -0.3815156 -0.9048724 Y 0.9180961 -0.2584187 0.3005318 Z 0.3484935 0.8875053 -0.3014741 -------------- Nucleus 2C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 262.120 -10.770 -1.564 -7.365 243.910 -1.675 -1.405 -3.248 252.063 Paramagnetic contribution to the shielding tensor (ppm): -103.429 0.937 1.703 -15.874 -115.750 23.674 5.556 11.748 -120.551 Total shielding tensor (ppm): 158.690 -9.833 0.139 -23.239 128.160 21.999 4.151 8.500 131.512 Diagonalized sT*s matrix: sDSO 246.604 245.914 265.575 iso= 252.698 sPSO -136.173 -104.427 -99.130 iso= -113.243 --------------- --------------- --------------- Total 110.431 141.488 166.445 iso= 139.454 Orientation: X 0.2642651 0.3566392 -0.8960873 Y 0.7840914 0.4615533 0.4149328 Z -0.5615734 0.8122666 0.1576652 -------------- Nucleus 3C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 253.439 -2.200 2.480 -6.847 243.688 2.025 1.650 4.967 248.885 Paramagnetic contribution to the shielding tensor (ppm): -101.341 3.700 -1.615 -7.222 -108.086 -5.774 14.350 -5.628 -116.898 Total shielding tensor (ppm): 152.098 1.500 0.865 -14.068 135.601 -3.750 15.999 -0.661 131.988 Diagonalized sT*s matrix: sDSO 248.332 242.569 255.111 iso= 248.671 sPSO -119.385 -109.009 -97.931 iso= -108.775 --------------- --------------- --------------- Total 128.947 133.560 157.180 iso= 139.896 Orientation: X -0.3096838 -0.2614944 0.9141754 Y 0.0241936 -0.9632959 -0.2673492 Z 0.9505317 -0.0606766 0.3046436 -------------- Nucleus 4C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 252.222 14.463 0.428 14.047 259.964 -3.072 4.492 0.434 261.605 Paramagnetic contribution to the shielding tensor (ppm): -156.769 -64.537 41.473 -56.509 -177.394 -41.832 23.938 -32.345 -314.877 Total shielding tensor (ppm): 95.453 -50.074 41.901 -42.462 82.570 -44.904 28.430 -31.911 -53.271 Diagonalized sT*s matrix: sDSO 270.623 257.292 245.877 iso= 257.931 sPSO -228.323 -321.194 -99.522 iso= -216.347 --------------- --------------- --------------- Total 42.300 -63.902 146.354 iso= 41.584 Orientation: X 0.6781960 -0.2648463 0.6854973 Y 0.7348367 0.2341557 -0.6365423 Z 0.0080728 0.9354291 0.3534223 -------------- Nucleus 5C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 248.210 11.674 -11.052 18.024 253.735 3.488 -0.330 -3.538 267.850 Paramagnetic contribution to the shielding tensor (ppm): -135.924 -67.030 13.830 -70.826 -190.647 -57.920 -0.420 -62.708 -297.406 Total shielding tensor (ppm): 112.286 -55.357 2.778 -52.802 63.087 -54.432 -0.750 -66.247 -29.556 Diagonalized sT*s matrix: sDSO 271.032 263.432 235.331 iso= 256.598 sPSO -240.044 -302.323 -81.611 iso= -207.993 --------------- --------------- --------------- Total 30.988 -38.892 153.721 iso= 48.606 Orientation: X -0.4766699 -0.4273048 0.7682424 Y -0.3686392 -0.6962002 -0.6159630 Z 0.7980545 -0.5768153 0.1743364 -------------- Nucleus 6C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 241.497 8.716 -9.491 13.020 254.707 7.931 -10.772 8.106 264.765 Paramagnetic contribution to the shielding tensor (ppm): -140.772 -82.179 66.725 -83.946 -229.581 21.177 71.342 33.681 -246.460 Total shielding tensor (ppm): 100.725 -73.463 57.234 -70.926 25.126 29.107 60.570 41.788 18.305 Diagonalized sT*s matrix: sDSO 269.787 260.141 231.041 iso= 253.656 sPSO -239.240 -299.975 -77.598 iso= -205.604 --------------- --------------- --------------- Total 30.547 -39.834 153.442 iso= 48.052 Orientation: X -0.1566331 0.4722821 -0.8674190 Y 0.3018484 0.8591285 0.4132623 Z 0.9404008 -0.1970985 -0.2771255 -------------- Nucleus 7C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 240.670 11.166 -8.963 11.364 260.416 -0.072 -13.453 10.153 256.024 Paramagnetic contribution to the shielding tensor (ppm): -140.096 -57.785 97.992 -59.364 -215.088 9.143 70.613 12.055 -262.610 Total shielding tensor (ppm): 100.574 -46.618 89.029 -48.000 45.328 9.071 57.160 22.208 -6.587 Diagonalized sT*s matrix: sDSO 264.300 262.716 230.093 iso= 252.370 sPSO -218.241 -314.761 -84.793 iso= -205.932 --------------- --------------- --------------- Total 46.060 -52.046 145.301 iso= 46.438 Orientation: X 0.0921452 -0.6059262 0.7901662 Y 0.8855836 -0.3129337 -0.3432406 Z 0.4552481 0.7313863 0.5077630 -------------- Nucleus 8C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 243.044 1.427 -7.513 -8.356 247.814 -0.141 -6.317 0.211 241.226 Paramagnetic contribution to the shielding tensor (ppm): -90.804 -14.966 0.203 14.905 -106.383 -1.096 2.750 -9.963 -103.428 Total shielding tensor (ppm): 152.240 -13.539 -7.310 6.548 141.431 -1.236 -3.566 -9.752 137.798 Diagonalized sT*s matrix: sDSO 238.577 245.782 247.725 iso= 244.028 sPSO -106.764 -100.394 -93.456 iso= -100.205 --------------- --------------- --------------- Total 131.813 145.387 154.269 iso= 143.823 Orientation: X 0.3200195 0.0113648 -0.9473428 Y 0.5217161 0.8325453 0.1862273 Z 0.7908223 -0.5538403 0.2605015 -------------- Nucleus 9C : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 256.590 -11.198 5.618 -14.019 260.808 13.100 7.276 8.778 241.120 Paramagnetic contribution to the shielding tensor (ppm): -229.999 -1.869 -87.474 0.818 -178.337 -55.544 -90.884 -48.875 -166.238 Total shielding tensor (ppm): 26.591 -13.068 -81.855 -13.201 82.471 -42.444 -83.608 -40.097 74.882 Diagonalized sT*s matrix: sDSO 255.443 271.633 231.443 iso= 252.839 sPSO -300.792 -190.066 -83.717 iso= -191.525 --------------- --------------- --------------- Total -45.349 81.567 147.726 iso= 61.315 Orientation: X 0.7332877 0.4685804 -0.4926677 Y 0.2950558 -0.8721200 -0.3903189 Z 0.6125611 -0.1408516 0.7777722 -------------- Nucleus 10H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.497 3.624 5.030 4.027 35.460 2.985 7.500 7.301 25.307 Paramagnetic contribution to the shielding tensor (ppm): -4.830 -5.630 -5.407 -5.374 -10.389 -3.451 -7.750 -7.918 -2.287 Total shielding tensor (ppm): 27.667 -2.006 -0.377 -1.347 25.071 -0.466 -0.250 -0.617 23.019 Diagonalized sT*s matrix: sDSO 32.490 30.804 29.969 iso= 31.088 sPSO -9.732 -6.294 -1.480 iso= -5.835 --------------- --------------- --------------- Total 22.758 24.510 28.489 iso= 25.252 Orientation: X 0.1793445 0.4073383 -0.8954949 Y 0.3405727 0.8282618 0.4449635 Z 0.9229549 -0.3847829 0.0098159 -------------- Nucleus 11H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.368 1.080 -0.746 3.743 34.774 -11.434 -7.308 -8.353 34.921 Paramagnetic contribution to the shielding tensor (ppm): 1.167 -0.616 -1.143 -3.614 -5.429 8.540 6.444 4.166 -6.395 Total shielding tensor (ppm): 29.536 0.464 -1.889 0.129 29.345 -2.894 -0.864 -4.187 28.527 Diagonalized sT*s matrix: sDSO 24.663 27.615 45.786 iso= 32.688 sPSO 0.544 1.691 -12.891 iso= -3.552 --------------- --------------- --------------- Total 25.206 29.306 32.895 iso= 29.136 Orientation: X 0.2023556 -0.9254626 -0.3202674 Y 0.6212899 0.3741125 -0.6885047 Z 0.7570014 -0.0596561 0.6506843 -------------- Nucleus 12H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 33.382 0.284 0.989 2.371 34.047 1.910 -3.817 2.631 39.488 Paramagnetic contribution to the shielding tensor (ppm): -2.834 -0.673 -1.057 -4.487 -6.855 0.990 3.871 1.071 -10.503 Total shielding tensor (ppm): 30.548 -0.390 -0.067 -2.116 27.192 2.900 0.054 3.702 28.985 Diagonalized sT*s matrix: sDSO 34.379 34.690 37.848 iso= 35.639 sPSO -9.875 -4.436 -5.881 iso= -6.731 --------------- --------------- --------------- Total 24.504 30.255 31.966 iso= 28.908 Orientation: X -0.1512731 0.8411560 -0.5192043 Y -0.7919637 0.2111857 0.5728822 Z 0.5915318 0.4978526 0.6342183 -------------- Nucleus 13H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.125 -2.569 -0.645 -1.204 40.927 -9.972 -0.018 -12.142 35.680 Paramagnetic contribution to the shielding tensor (ppm): -0.814 2.645 -0.373 0.675 -12.596 6.646 -1.808 9.263 -7.667 Total shielding tensor (ppm): 31.311 0.076 -1.018 -0.529 28.331 -3.327 -1.826 -2.879 28.012 Diagonalized sT*s matrix: sDSO 26.688 43.842 38.202 iso= 36.244 sPSO -1.843 -13.248 -5.985 iso= -7.026 --------------- --------------- --------------- Total 24.844 30.594 32.216 iso= 29.218 Orientation: X 0.1744879 -0.6362497 -0.7514920 Y 0.6640729 0.6395470 -0.3872814 Z 0.7270221 -0.4314695 0.5341094 -------------- Nucleus 14H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 30.766 1.560 3.625 1.393 36.847 1.240 4.352 1.617 39.418 Paramagnetic contribution to the shielding tensor (ppm): 0.905 -0.844 -1.817 -0.594 -8.593 2.024 -3.330 2.331 -8.884 Total shielding tensor (ppm): 31.671 0.716 1.808 0.799 28.254 3.264 1.022 3.947 30.534 Diagonalized sT*s matrix: sDSO 36.286 29.725 41.020 iso= 35.677 sPSO -10.682 0.947 -6.837 iso= -5.524 --------------- --------------- --------------- Total 25.604 30.672 34.183 iso= 30.153 Orientation: X 0.0443575 0.8459646 0.5313909 Y 0.7976126 -0.3502707 0.4910444 Z -0.6015369 -0.4020626 0.6902892 -------------- Nucleus 15H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.782 2.497 1.473 -1.339 42.055 -7.258 -0.659 -5.970 31.911 Paramagnetic contribution to the shielding tensor (ppm): -0.267 -2.194 -2.906 1.476 -10.782 3.922 0.129 3.709 -4.163 Total shielding tensor (ppm): 28.515 0.303 -1.433 0.138 31.273 -3.336 -0.531 -2.261 27.747 Diagonalized sT*s matrix: sDSO 29.028 28.768 44.952 iso= 34.249 sPSO -3.053 -0.127 -12.032 iso= -5.071 --------------- --------------- --------------- Total 25.975 28.641 32.920 iso= 29.179 Orientation: X 0.2966240 0.9434102 0.1482953 Y 0.4455164 -0.2740511 0.8522976 Z 0.8447067 -0.1867439 -0.5015948 -------------- Nucleus 16H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 27.873 3.327 -2.509 2.743 26.967 -3.378 -0.858 -5.368 46.086 Paramagnetic contribution to the shielding tensor (ppm): -1.781 -2.195 4.101 -1.411 -2.195 3.498 2.688 5.966 -21.711 Total shielding tensor (ppm): 26.092 1.132 1.591 1.332 24.771 0.120 1.830 0.598 24.375 Diagonalized sT*s matrix: sDSO 37.076 33.255 30.594 iso= 33.642 sPSO -13.857 -8.915 -2.916 iso= -8.563 --------------- --------------- --------------- Total 23.220 24.341 27.678 iso= 25.080 Orientation: X 0.5749275 0.1736859 0.7995571 Y -0.2857375 -0.8730626 0.3951150 Z -0.7666893 0.4556259 0.4523191 -------------- Nucleus 17H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.772 6.940 1.227 11.643 29.354 9.340 8.325 3.861 37.042 Paramagnetic contribution to the shielding tensor (ppm): 0.118 -4.533 -1.288 -10.002 -3.858 -9.509 -8.925 -4.779 -13.102 Total shielding tensor (ppm): 25.890 2.407 -0.061 1.640 25.496 -0.169 -0.600 -0.918 23.940 Diagonalized sT*s matrix: sDSO 25.714 32.058 34.396 iso= 30.723 sPSO -2.162 -8.106 -6.574 iso= -5.614 --------------- --------------- --------------- Total 23.551 23.952 27.822 iso= 25.108 Orientation: X -0.5285113 0.4453758 -0.7227145 Y 0.6769669 -0.2925808 -0.6753609 Z 0.5122418 0.8461896 0.1468723 -------------- Nucleus 18H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 25.457 9.502 -5.630 17.176 32.910 -1.019 -9.255 -1.157 27.774 Paramagnetic contribution to the shielding tensor (ppm): -0.910 -8.993 5.674 -16.138 -7.047 2.406 9.812 3.193 -2.644 Total shielding tensor (ppm): 24.547 0.509 0.044 1.039 25.863 1.387 0.556 2.036 25.130 Diagonalized sT*s matrix: sDSO 21.450 31.920 32.771 iso= 28.714 sPSO 2.207 -7.499 -5.308 iso= -3.533 --------------- --------------- --------------- Total 23.657 24.421 27.462 iso= 25.180 Orientation: X -0.3341142 0.9030870 0.2698179 Y 0.6453413 0.0105471 0.7638216 Z -0.6869515 -0.4293282 0.5863232 -------------- Nucleus 19H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 24.153 1.224 -8.720 4.744 24.080 -1.622 -13.780 4.358 39.388 Paramagnetic contribution to the shielding tensor (ppm): 0.768 0.533 8.729 -3.570 2.010 2.121 13.203 -3.634 -14.220 Total shielding tensor (ppm): 24.921 1.756 0.009 1.175 26.090 0.499 -0.578 0.725 25.168 Diagonalized sT*s matrix: sDSO 16.950 45.194 25.477 iso= 29.207 sPSO 6.746 -19.858 1.670 iso= -3.814 --------------- --------------- --------------- Total 23.695 25.336 27.147 iso= 25.393 Orientation: X -0.7463480 -0.4173027 -0.5184816 Y 0.5468012 0.0596632 -0.8351340 Z -0.3794379 0.9068069 -0.1836521 -------------- Nucleus 20H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 32.139 -7.493 0.721 -15.561 32.655 -4.137 2.600 -1.655 19.678 Paramagnetic contribution to the shielding tensor (ppm): -1.737 2.431 -2.012 12.391 -2.639 3.555 -3.235 0.509 4.991 Total shielding tensor (ppm): 30.402 -5.062 -1.292 -3.170 30.016 -0.581 -0.635 -1.147 24.668 Diagonalized sT*s matrix: sDSO 19.282 21.398 43.791 iso= 28.157 sPSO 4.625 5.453 -9.464 iso= 0.205 --------------- --------------- --------------- Total 23.907 26.851 34.327 iso= 28.362 Orientation: X 0.3661397 0.5973417 -0.7135297 Y 0.3504722 0.6217951 0.7003857 Z 0.8620388 -0.5065114 0.0183122 -------------- Nucleus 21H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 26.761 0.690 2.596 -1.941 32.714 4.753 1.907 4.604 34.514 Paramagnetic contribution to the shielding tensor (ppm): 0.928 -0.219 -3.396 2.874 -3.508 -0.514 -2.335 -1.789 -4.295 Total shielding tensor (ppm): 27.689 0.471 -0.800 0.933 29.207 4.239 -0.429 2.815 30.219 Diagonalized sT*s matrix: sDSO 29.958 25.643 38.388 iso= 31.330 sPSO -4.247 2.485 -5.113 iso= -2.292 --------------- --------------- --------------- Total 25.711 28.128 33.274 iso= 29.038 Orientation: X -0.4256724 0.9048674 0.0042321 Y 0.6920747 0.3225492 0.6457512 Z -0.5829542 -0.2778074 0.7635362 -------------- Nucleus 22H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 28.376 0.171 3.500 -1.365 33.938 11.557 2.004 5.926 31.082 Paramagnetic contribution to the shielding tensor (ppm): -2.453 -3.674 -5.623 -0.322 -6.084 -10.594 -2.956 -6.424 -6.513 Total shielding tensor (ppm): 25.924 -3.503 -2.124 -1.687 27.854 0.963 -0.951 -0.498 24.568 Diagonalized sT*s matrix: sDSO 35.933 22.612 34.852 iso= 31.132 sPSO -12.810 2.734 -4.974 iso= -5.017 --------------- --------------- --------------- Total 23.123 25.345 29.878 iso= 26.115 Orientation: X 0.6856382 -0.4464953 0.5749281 Y 0.3158505 -0.5291065 -0.7875816 Z 0.6558496 0.7215873 -0.2217499 -------------- Nucleus 23H : -------------- Diamagnetic contribution to the shielding tensor (ppm) : 37.871 -5.890 6.716 -9.036 24.834 5.226 12.481 4.284 15.869 Paramagnetic contribution to the shielding tensor (ppm): -11.069 3.862 -7.061 5.551 2.577 -5.802 -13.620 -3.986 8.473 Total shielding tensor (ppm): 26.802 -2.027 -0.345 -3.485 27.410 -0.576 -1.140 0.298 24.342 Diagonalized sT*s matrix: sDSO 30.914 9.745 37.914 iso= 26.191 sPSO -7.233 15.222 -8.009 iso= -0.007 --------------- --------------- --------------- Total 23.681 24.968 29.905 iso= 26.185 Orientation: X 0.5408828 0.4923451 -0.6819399 Y 0.4473732 0.5181700 0.7289424 Z 0.7122520 -0.6993541 0.0600073 -------------------------------- CHEMICAL SHIELDING SUMMARY (ppm) -------------------------------- Nucleus Element Isotropic Anisotropy ------- ------- ------------ ------------ 0 C 31.494 169.010 1 C 140.151 26.735 2 C 139.454 40.485 3 C 139.896 25.927 4 C 41.584 157.155 5 C 48.606 157.672 6 C 48.052 158.086 7 C 46.438 148.294 8 C 143.823 15.669 9 C 61.315 129.617 10 H 25.252 4.856 11 H 29.136 5.639 12 H 28.908 4.587 13 H 29.218 4.497 14 H 30.153 6.045 15 H 29.179 5.612 16 H 25.080 3.898 17 H 25.108 4.070 18 H 25.180 3.423 19 H 25.393 2.632 20 H 28.362 8.948 21 H 29.038 6.355 22 H 26.115 5.644 23 H 26.185 5.580 NMR shielding tensor and spin rotation calculation done in 2.2 sec Maximum memory used throughout the entire PROP-calculation: 141.0 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs 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 ... 153.407 sec (= 2.557 min) Startup calculation ... 4.306 sec (= 0.072 min) 2.8 % SCF iterations ... 82.074 sec (= 1.368 min) 53.5 % Property integrals ... 57.523 sec (= 0.959 min) 37.5 % SCF Response ... 6.288 sec (= 0.105 min) 4.1 % Property calculations ... 3.216 sec (= 0.054 min) 2.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 34 seconds 155 msec