diff --git a/Butadien/alt_p_{0,4}/orca.nmrspec b/Butadien/alt_p_{0,4}/orca.nmrspec new file mode 100644 index 0000000..c9731ed --- /dev/null +++ b/Butadien/alt_p_{0,4}/orca.nmrspec @@ -0,0 +1,19 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +NMREquiv +1 {0 7} end +2 {1 6} end +3 {2 5} end +4 {3 4} end +5 {8 17} end +6 {9 16} end +7 {10 15} end +8 {11 14} end +9 {12 13} end +end #end equiv nucl block +END #essential end of input diff --git a/Butadien/alt_p_{0,4}/orca_nmr.out b/Butadien/alt_p_{0,4}/orca_nmr.out new file mode 100644 index 0000000..bd98d0f --- /dev/null +++ b/Butadien/alt_p_{0,4}/orca_nmr.out @@ -0,0 +1,2674 @@ + + ***************** + * 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 15:12:33 2026 + * Host name: algochem-pc1 + * Process ID: 86064 + * Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,4} + *********************************** + + + +*************************************** +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 4.319395 0.231422 -0.312042 + C 3.136158 -0.232097 0.163677 + C 1.837599 0.240574 -0.258012 + C 0.647086 -0.233247 0.227922 + C -0.647131 0.232792 -0.187481 + C -1.837758 -0.240904 0.298334 + C -3.136089 0.232087 -0.123667 + C -4.319693 -0.230946 0.351592 + H 5.280483 -0.166335 0.046136 + H 4.355622 1.025198 -1.076354 + H 3.142772 -1.028955 0.929831 + H 1.816780 1.037573 -1.024053 + H 0.671854 -1.030312 0.993931 + H -0.671527 1.029856 -0.953498 + H -1.816891 -1.037899 1.064370 + H -3.141821 1.028944 -0.889841 + H -4.356196 -1.024721 1.115909 + H -5.280643 0.166971 -0.006742 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 8.162474 0.437324 -0.589674 + 1 C 6.0000 0 12.011 5.926480 -0.438600 0.309305 + 2 C 6.0000 0 12.011 3.472559 0.454619 -0.487572 + 3 C 6.0000 0 12.011 1.222815 -0.440773 0.430710 + 4 C 6.0000 0 12.011 -1.222900 0.439913 -0.354288 + 5 C 6.0000 0 12.011 -3.472859 -0.455243 0.563770 + 6 C 6.0000 0 12.011 -5.926349 0.438581 -0.233697 + 7 C 6.0000 0 12.011 -8.163037 -0.436425 0.664413 + 8 H 1.0000 0 1.008 9.978667 -0.314328 0.087184 + 9 H 1.0000 0 1.008 8.230933 1.937343 -2.034014 + 10 H 1.0000 0 1.008 5.938978 -1.944443 1.757126 + 11 H 1.0000 0 1.008 3.433217 1.960729 -1.935180 + 12 H 1.0000 0 1.008 1.269620 -1.947008 1.878257 + 13 H 1.0000 0 1.008 -1.269002 1.946146 -1.801850 + 14 H 1.0000 0 1.008 -3.433426 -1.961345 2.011368 + 15 H 1.0000 0 1.008 -5.937181 1.944422 -1.681556 + 16 H 1.0000 0 1.008 -8.232017 -1.936442 2.108762 + 17 H 1.0000 0 1.008 -9.978969 0.315529 -0.012741 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.356911282469 0.00000000 0.00000000 + C 2 1 0 1.444816584707 124.72630819 0.00000000 + C 3 2 1 1.370386586174 124.34623100 180.00450441 + C 4 3 2 1.436923674041 124.59788962 179.99939650 + C 5 4 3 1.370400221749 124.60651851 179.99993900 + C 6 5 4 1.444807501241 124.33496668 180.00054962 + C 7 6 5 1.356904235746 124.73864017 179.99548622 + H 1 2 3 1.100087384928 121.61217377 180.00045999 + H 1 2 3 1.102526900828 121.17352231 0.00000000 + H 2 1 3 1.105449396796 118.94734593 179.99950878 + H 3 2 1 1.105648972524 117.06250914 0.00000000 + H 4 3 2 1.105755785031 118.38666833 0.00000000 + H 5 4 3 1.105752336286 116.99616279 0.00000000 + H 6 5 4 1.105643529810 118.58013742 0.00000000 + H 7 6 5 1.105457612281 116.30051516 0.00000000 + H 8 7 6 1.102538750395 121.15562930 0.00000000 + H 8 7 6 1.100075496021 121.63073391 179.99953691 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.564190711894 0.00000000 0.00000000 + C 2 1 0 2.730307658843 124.72630819 0.00000000 + C 3 2 1 2.589655345468 124.34623100 180.00450441 + C 4 3 2 2.715392219285 124.59788962 179.99939650 + C 5 4 3 2.589681112971 124.60651851 179.99993900 + C 6 5 4 2.730290493581 124.33496668 180.00054962 + C 7 6 5 2.564177395518 124.73864017 179.99548622 + H 1 2 3 2.078863880895 121.61217377 180.00045999 + H 1 2 3 2.083473897846 121.17352231 0.00000000 + H 2 1 3 2.088996614852 118.94734593 179.99950878 + H 3 2 1 2.089373758321 117.06250914 0.00000000 + H 4 3 2 2.089575604708 118.38666833 0.00000000 + H 5 4 3 2.089569087523 116.99616279 0.00000000 + H 6 5 4 2.089363473082 118.58013742 0.00000000 + H 7 6 5 2.089012139869 116.30051516 0.00000000 + H 8 7 6 2.083496290283 121.15562930 0.00000000 + H 8 7 6 2.078841414117 121.63073391 179.99953691 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 + + + ************************************************************ + * 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 ... 18 +Number of basis functions ... 906 +Number of shells ... 270 +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 ... 3978 + # of shells in Aux-J ... 930 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 3978 + # of shells in Aux-JK ... 930 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 3978 + # of shells in Aux-C ... 930 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 270 + => 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 ... 36585 +Shell pairs after pre-screening ... 26483 +Total number of primitive shell pairs ... 91447 +Primitive shell pairs kept ... 48857 + la=0 lb=0: 2714 shell pairs + la=1 lb=0: 6450 shell pairs + la=1 lb=1: 3750 shell pairs + la=2 lb=0: 3186 shell pairs + la=2 lb=1: 3674 shell pairs + la=2 lb=2: 926 shell pairs + la=3 lb=0: 1554 shell pairs + la=3 lb=1: 1718 shell pairs + la=3 lb=2: 840 shell pairs + la=3 lb=3: 203 shell pairs + la=4 lb=0: 482 shell pairs + la=4 lb=1: 556 shell pairs + la=4 lb=2: 280 shell pairs + la=4 lb=3: 124 shell pairs + la=4 lb=4: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 906 fit in memory +:Max Core in MB = 4096.00 + MB in use = 41.21 + MB left = 4054.79 + MB needed = 12.54 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.7 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.407420723165 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.439e-05 +Time for diagonalization ... 0.162 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.100 sec +Total time needed ... 0.272 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 ... 84972 +Total number of batches ... 1336 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4721 +Grids setup in 0.5 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: 73.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 3978 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 58 + Basis Dimension Dim .... 906 + Nuclear Repulsion ENuc .... 295.4074207232 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 ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 57.999241641 + EX = -43.727393109 + EC = -1.854706691 + EX+EC = -45.582099801 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.9 sec +Maximum memory used throughout the entire GUESS-calculation: 69.0 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 -310.8014414873267128 0.00e+00 8.50e-04 1.93e-02 1.29e-01 0.700 4.7 +Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization + Will do a full diagonalization + 2 -310.8928337718859325 -9.14e-02 6.53e-04 1.09e-02 6.73e-02 0.700 4.3 + ***Turning on AO-DIIS*** + 3 -310.9303263293765553 -3.75e-02 4.02e-04 9.38e-03 2.40e-02 0.700 3.9 + 4 -310.9512851069086423 -2.10e-02 9.25e-04 2.67e-02 1.42e-02 0.000 5.0 + 5 -310.9969125540777100 -4.56e-02 9.80e-05 1.73e-03 5.17e-03 0.000 4.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -310.9972541978286813 -3.42e-04 4.30e-05 6.74e-04 1.45e-03 4.2 + *** Restarting incremental Fock matrix formation *** + 7 -310.9972838735730534 -2.97e-05 4.03e-05 6.84e-04 3.26e-04 3.6 + 8 -310.9972773619118129 6.51e-06 1.47e-05 2.85e-04 7.55e-04 2.4 + 9 -310.9972890541282027 -1.17e-05 1.00e-05 1.55e-04 1.84e-04 2.9 + 10 -310.9972883325589805 7.22e-07 3.63e-06 9.00e-05 2.11e-04 2.6 + 11 -310.9972894518650151 -1.12e-06 3.31e-06 4.89e-05 4.35e-05 2.9 + 12 -310.9972894898937170 -3.80e-08 1.39e-06 3.71e-05 4.16e-05 2.8 + 13 -310.9972895269765445 -3.71e-08 7.96e-07 1.53e-05 5.08e-06 3.3 + 14 -310.9972896154154682 -8.84e-08 7.24e-07 2.37e-05 4.40e-06 3.4 + 15 -310.9972896899573129 -7.45e-08 1.13e-06 3.14e-05 6.92e-07 3.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.99728956820223 Eh -8462.66648 eV + +Components: +Nuclear Repulsion : 295.40742072316488 Eh 8038.44458 eV +Electronic Energy : -606.40471029136711 Eh -16501.11107 eV +One Electron Energy: -1001.70892352376279 Eh -27257.88557 eV +Two Electron Energy: 395.30421323239568 Eh 10756.77451 eV + +Virial components: +Potential Energy : -620.20037404652840 Eh -16876.51016 eV +Kinetic Energy : 309.20308447832610 Eh 8413.84368 eV +Virial Ratio : 2.00580267526407 + +DFT components: +N(Alpha) : 29.000036788572 electrons +N(Beta) : 29.000036788572 electrons +N(Total) : 58.000073577143 electrons +E(X) : -45.216312028827 Eh +E(C) : -1.865219408282 Eh +E(XC) : -47.081531437109 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.4542e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1399e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1293e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4530e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.9150e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.2893e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.003070 -272.1974 + 1 2.0000 -10.002810 -272.1903 + 2 2.0000 -10.002519 -272.1824 + 3 2.0000 -10.002512 -272.1822 + 4 2.0000 -10.001963 -272.1673 + 5 2.0000 -10.001944 -272.1667 + 6 2.0000 -9.994540 -271.9653 + 7 2.0000 -9.994535 -271.9651 + 8 2.0000 -0.768468 -20.9111 + 9 2.0000 -0.743810 -20.2401 + 10 2.0000 -0.706337 -19.2204 + 11 2.0000 -0.658341 -17.9144 + 12 2.0000 -0.585307 -15.9270 + 13 2.0000 -0.526872 -14.3369 + 14 2.0000 -0.517033 -14.0692 + 15 2.0000 -0.503620 -13.7042 + 16 2.0000 -0.440950 -11.9989 + 17 2.0000 -0.431271 -11.7355 + 18 2.0000 -0.406949 -11.0736 + 19 2.0000 -0.383327 -10.4308 + 20 2.0000 -0.362441 -9.8625 + 21 2.0000 -0.347025 -9.4430 + 22 2.0000 -0.333823 -9.0838 + 23 2.0000 -0.320664 -8.7257 + 24 2.0000 -0.319579 -8.6962 + 25 2.0000 -0.313889 -8.5413 + 26 2.0000 -0.289798 -7.8858 + 27 2.0000 -0.244090 -6.6420 + 28 2.0000 -0.185242 -5.0407 + 29 0.0000 -0.094675 -2.5762 + 30 0.0000 -0.026815 -0.7297 + 31 0.0000 -0.000990 -0.0269 + 32 0.0000 0.008763 0.2385 + 33 0.0000 0.011041 0.3005 + 34 0.0000 0.016563 0.4507 + 35 0.0000 0.020208 0.5499 + 36 0.0000 0.021327 0.5804 + 37 0.0000 0.026379 0.7178 + 38 0.0000 0.046949 1.2776 + 39 0.0000 0.049867 1.3569 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.255041 + 1 C : -0.047272 + 2 C : -0.087191 + 3 C : -0.077095 + 4 C : -0.076939 + 5 C : -0.087327 + 6 C : -0.047174 + 7 C : -0.255128 + 8 H : 0.117571 + 9 H : 0.101211 + 10 H : 0.087480 + 11 H : 0.079269 + 12 H : 0.081084 + 13 H : 0.081042 + 14 H : 0.079285 + 15 H : 0.087406 + 16 H : 0.101216 + 17 H : 0.117602 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.249629 s : 3.249629 + pz : 0.980222 p : 2.938268 + px : 0.974397 + py : 0.983648 + dz2 : 0.007324 d : 0.061233 + dxz : 0.013974 + dyz : 0.009067 + dx2y2 : 0.016166 + dxy : 0.014702 + f0 : 0.000575 f : 0.005460 + f+1 : 0.000855 + f-1 : 0.000429 + f+2 : 0.000826 + f-2 : 0.000835 + f+3 : 0.001040 + f-3 : 0.000900 + g0 : 0.000033 g : 0.000451 + g+1 : 0.000053 + g-1 : 0.000011 + g+2 : 0.000054 + g-2 : 0.000024 + g+3 : 0.000048 + g-3 : 0.000088 + g+4 : 0.000059 + g-4 : 0.000080 + + 1 C s : 3.173585 s : 3.173585 + pz : 0.949256 p : 2.780085 + px : 0.879820 + py : 0.951009 + dz2 : 0.009361 d : 0.084760 + dxz : 0.024549 + dyz : 0.008129 + dx2y2 : 0.018792 + dxy : 0.023928 + f0 : 0.000748 f : 0.008244 + f+1 : 0.001345 + f-1 : 0.000564 + f+2 : 0.001277 + f-2 : 0.001109 + f+3 : 0.001819 + f-3 : 0.001381 + g0 : 0.000053 g : 0.000598 + g+1 : 0.000062 + g-1 : 0.000014 + g+2 : 0.000074 + g-2 : 0.000032 + g+3 : 0.000061 + g-3 : 0.000107 + g+4 : 0.000099 + g-4 : 0.000095 + + 2 C s : 3.219339 s : 3.219339 + pz : 0.947485 p : 2.773458 + px : 0.877674 + py : 0.948299 + dz2 : 0.010011 d : 0.085785 + dxz : 0.023792 + dyz : 0.007873 + dx2y2 : 0.020815 + dxy : 0.023294 + f0 : 0.000771 f : 0.008039 + f+1 : 0.001255 + f-1 : 0.000555 + f+2 : 0.001279 + f-2 : 0.001039 + f+3 : 0.001730 + f-3 : 0.001409 + g0 : 0.000049 g : 0.000570 + g+1 : 0.000060 + g-1 : 0.000014 + g+2 : 0.000071 + g-2 : 0.000030 + g+3 : 0.000058 + g-3 : 0.000103 + g+4 : 0.000093 + g-4 : 0.000092 + + 3 C s : 3.213271 s : 3.213271 + pz : 0.946818 p : 2.769385 + px : 0.874721 + py : 0.947846 + dz2 : 0.009248 d : 0.085660 + dxz : 0.024664 + dyz : 0.008711 + dx2y2 : 0.018979 + dxy : 0.024057 + f0 : 0.000779 f : 0.008199 + f+1 : 0.001295 + f-1 : 0.000565 + f+2 : 0.001315 + f-2 : 0.001036 + f+3 : 0.001764 + f-3 : 0.001445 + g0 : 0.000050 g : 0.000579 + g+1 : 0.000061 + g-1 : 0.000014 + g+2 : 0.000072 + g-2 : 0.000031 + g+3 : 0.000059 + g-3 : 0.000104 + g+4 : 0.000095 + g-4 : 0.000094 + + 4 C s : 3.213279 s : 3.213279 + pz : 0.946801 p : 2.769229 + px : 0.874599 + py : 0.947828 + dz2 : 0.009244 d : 0.085654 + dxz : 0.024668 + dyz : 0.008712 + dx2y2 : 0.018970 + dxy : 0.024060 + f0 : 0.000779 f : 0.008199 + f+1 : 0.001295 + f-1 : 0.000565 + f+2 : 0.001314 + f-2 : 0.001036 + f+3 : 0.001764 + f-3 : 0.001445 + g0 : 0.000050 g : 0.000579 + g+1 : 0.000061 + g-1 : 0.000014 + g+2 : 0.000072 + g-2 : 0.000031 + g+3 : 0.000059 + g-3 : 0.000104 + g+4 : 0.000095 + g-4 : 0.000094 + + 5 C s : 3.219344 s : 3.219344 + pz : 0.947509 p : 2.773595 + px : 0.877765 + py : 0.948321 + dz2 : 0.010013 d : 0.085777 + dxz : 0.023787 + dyz : 0.007869 + dx2y2 : 0.020820 + dxy : 0.023289 + f0 : 0.000771 f : 0.008039 + f+1 : 0.001256 + f-1 : 0.000555 + f+2 : 0.001279 + f-2 : 0.001039 + f+3 : 0.001730 + f-3 : 0.001409 + g0 : 0.000049 g : 0.000570 + g+1 : 0.000060 + g-1 : 0.000014 + g+2 : 0.000071 + g-2 : 0.000030 + g+3 : 0.000058 + g-3 : 0.000103 + g+4 : 0.000093 + g-4 : 0.000092 + + 6 C s : 3.173589 s : 3.173589 + pz : 0.949256 p : 2.779994 + px : 0.879726 + py : 0.951011 + dz2 : 0.009358 d : 0.084748 + dxz : 0.024549 + dyz : 0.008125 + dx2y2 : 0.018789 + dxy : 0.023928 + f0 : 0.000748 f : 0.008244 + f+1 : 0.001345 + f-1 : 0.000564 + f+2 : 0.001277 + f-2 : 0.001109 + f+3 : 0.001820 + f-3 : 0.001381 + g0 : 0.000053 g : 0.000598 + g+1 : 0.000062 + g-1 : 0.000014 + g+2 : 0.000074 + g-2 : 0.000032 + g+3 : 0.000061 + g-3 : 0.000107 + g+4 : 0.000099 + g-4 : 0.000095 + + 7 C s : 3.249661 s : 3.249661 + pz : 0.980280 p : 2.938327 + px : 0.974340 + py : 0.983706 + dz2 : 0.007318 d : 0.061230 + dxz : 0.013978 + dyz : 0.009067 + dx2y2 : 0.016160 + dxy : 0.014706 + f0 : 0.000575 f : 0.005460 + f+1 : 0.000855 + f-1 : 0.000429 + f+2 : 0.000826 + f-2 : 0.000835 + f+3 : 0.001040 + f-3 : 0.000900 + g0 : 0.000033 g : 0.000451 + g+1 : 0.000053 + g-1 : 0.000011 + g+2 : 0.000054 + g-2 : 0.000024 + g+3 : 0.000048 + g-3 : 0.000088 + g+4 : 0.000059 + g-4 : 0.000080 + + 8 H s : 0.832828 s : 0.832828 + pz : 0.014909 p : 0.045015 + px : 0.015421 + py : 0.014685 + dz2 : 0.000548 d : 0.004498 + dxz : 0.001169 + dyz : 0.000351 + dx2y2 : 0.001238 + dxy : 0.001192 + f0 : 0.000014 f : 0.000087 + f+1 : 0.000005 + f-1 : 0.000001 + f+2 : 0.000015 + f-2 : 0.000013 + f+3 : 0.000004 + f-3 : 0.000035 + + 9 H s : 0.848309 s : 0.848309 + pz : 0.017526 p : 0.045800 + px : 0.010787 + py : 0.017487 + dz2 : 0.001070 d : 0.004593 + dxz : 0.000730 + dyz : 0.001337 + dx2y2 : 0.000671 + dxy : 0.000785 + f0 : 0.000004 f : 0.000087 + f+1 : -0.000000 + f-1 : 0.000035 + f+2 : 0.000042 + f-2 : -0.000001 + f+3 : -0.000001 + f-3 : 0.000007 + + 10 H s : 0.860489 s : 0.860489 + pz : 0.018078 p : 0.046658 + px : 0.010360 + py : 0.018220 + dz2 : 0.001090 d : 0.005293 + dxz : 0.000875 + dyz : 0.001599 + dx2y2 : 0.000789 + dxy : 0.000941 + f0 : 0.000004 f : 0.000080 + f+1 : -0.000001 + f-1 : 0.000033 + f+2 : 0.000042 + f-2 : -0.000004 + f+3 : -0.000001 + f-3 : 0.000007 + + 11 H s : 0.867595 s : 0.867595 + pz : 0.018421 p : 0.047567 + px : 0.010574 + py : 0.018572 + dz2 : 0.001135 d : 0.005487 + dxz : 0.000887 + dyz : 0.001673 + dx2y2 : 0.000834 + dxy : 0.000957 + f0 : 0.000004 f : 0.000082 + f+1 : -0.000000 + f-1 : 0.000034 + f+2 : 0.000042 + f-2 : -0.000003 + f+3 : -0.000001 + f-3 : 0.000007 + + 12 H s : 0.865999 s : 0.865999 + pz : 0.018262 p : 0.047374 + px : 0.010699 + py : 0.018413 + dz2 : 0.001130 d : 0.005462 + dxz : 0.000883 + dyz : 0.001655 + dx2y2 : 0.000841 + dxy : 0.000952 + f0 : 0.000004 f : 0.000082 + f+1 : -0.000000 + f-1 : 0.000033 + f+2 : 0.000042 + f-2 : -0.000003 + f+3 : -0.000001 + f-3 : 0.000007 + + 13 H s : 0.866032 s : 0.866032 + pz : 0.018265 p : 0.047382 + px : 0.010701 + py : 0.018416 + dz2 : 0.001130 d : 0.005462 + dxz : 0.000883 + dyz : 0.001656 + dx2y2 : 0.000842 + dxy : 0.000952 + f0 : 0.000004 f : 0.000082 + f+1 : -0.000000 + f-1 : 0.000033 + f+2 : 0.000042 + f-2 : -0.000003 + f+3 : -0.000001 + f-3 : 0.000007 + + 14 H s : 0.867582 s : 0.867582 + pz : 0.018420 p : 0.047564 + px : 0.010573 + py : 0.018571 + dz2 : 0.001135 d : 0.005486 + dxz : 0.000887 + dyz : 0.001673 + dx2y2 : 0.000834 + dxy : 0.000957 + f0 : 0.000004 f : 0.000082 + f+1 : -0.000000 + f-1 : 0.000034 + f+2 : 0.000042 + f-2 : -0.000003 + f+3 : -0.000001 + f-3 : 0.000007 + + 15 H s : 0.860560 s : 0.860560 + pz : 0.018079 p : 0.046661 + px : 0.010361 + py : 0.018221 + dz2 : 0.001090 d : 0.005294 + dxz : 0.000875 + dyz : 0.001599 + dx2y2 : 0.000789 + dxy : 0.000941 + f0 : 0.000004 f : 0.000080 + f+1 : -0.000001 + f-1 : 0.000033 + f+2 : 0.000042 + f-2 : -0.000004 + f+3 : -0.000001 + f-3 : 0.000007 + + 16 H s : 0.848308 s : 0.848308 + pz : 0.017524 p : 0.045797 + px : 0.010787 + py : 0.017485 + dz2 : 0.001070 d : 0.004593 + dxz : 0.000730 + dyz : 0.001337 + dx2y2 : 0.000671 + dxy : 0.000785 + f0 : 0.000004 f : 0.000087 + f+1 : -0.000000 + f-1 : 0.000035 + f+2 : 0.000042 + f-2 : -0.000001 + f+3 : -0.000001 + f-3 : 0.000007 + + 17 H s : 0.832792 s : 0.832792 + pz : 0.014910 p : 0.045020 + px : 0.015425 + py : 0.014686 + dz2 : 0.000548 d : 0.004498 + dxz : 0.001169 + dyz : 0.000351 + dx2y2 : 0.001238 + dxy : 0.001192 + f0 : 0.000014 f : 0.000087 + f+1 : 0.000005 + f-1 : 0.000001 + f+2 : 0.000015 + f-2 : 0.000013 + f+3 : 0.000004 + f-3 : 0.000035 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.239302 + 1 C : 0.030886 + 2 C : 0.067823 + 3 C : 0.064702 + 4 C : 0.064698 + 5 C : 0.067846 + 6 C : 0.030856 + 7 C : 0.239295 + 8 H : -0.100360 + 9 H : -0.097654 + 10 H : -0.070643 + 11 H : -0.067850 + 12 H : -0.066191 + 13 H : -0.066191 + 14 H : -0.067861 + 15 H : -0.070642 + 16 H : -0.097651 + 17 H : -0.100367 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.576850 s : 2.576850 + pz : 0.879421 p : 2.782065 + px : 1.015359 + py : 0.887286 + dz2 : 0.041566 d : 0.362845 + dxz : 0.076826 + dyz : 0.057092 + dx2y2 : 0.106100 + dxy : 0.081260 + f0 : 0.003132 f : 0.036648 + f+1 : 0.006383 + f-1 : 0.002229 + f+2 : 0.005366 + f-2 : 0.005510 + f+3 : 0.007773 + f-3 : 0.006255 + g0 : 0.000276 g : 0.002288 + g+1 : 0.000301 + g-1 : 0.000100 + g+2 : 0.000218 + g-2 : 0.000185 + g+3 : 0.000238 + g-3 : 0.000379 + g+4 : 0.000249 + g-4 : 0.000342 + + 1 C s : 2.565692 s : 2.565692 + pz : 0.875561 p : 2.776714 + px : 1.018581 + py : 0.882572 + dz2 : 0.060935 d : 0.569566 + dxz : 0.137066 + dyz : 0.076906 + dx2y2 : 0.155389 + dxy : 0.139270 + f0 : 0.004034 f : 0.054218 + f+1 : 0.010750 + f-1 : 0.002535 + f+2 : 0.006918 + f-2 : 0.008107 + f+3 : 0.013763 + f-3 : 0.008111 + g0 : 0.000371 g : 0.002924 + g+1 : 0.000307 + g-1 : 0.000117 + g+2 : 0.000307 + g-2 : 0.000233 + g+3 : 0.000324 + g-3 : 0.000416 + g+4 : 0.000461 + g-4 : 0.000388 + + 2 C s : 2.559591 s : 2.559591 + pz : 0.871057 p : 2.761391 + px : 1.012027 + py : 0.878307 + dz2 : 0.058943 d : 0.554213 + dxz : 0.132885 + dyz : 0.077677 + dx2y2 : 0.149736 + dxy : 0.134973 + f0 : 0.004005 f : 0.054100 + f+1 : 0.010447 + f-1 : 0.002634 + f+2 : 0.007113 + f-2 : 0.008120 + f+3 : 0.013635 + f-3 : 0.008146 + g0 : 0.000368 g : 0.002882 + g+1 : 0.000308 + g-1 : 0.000114 + g+2 : 0.000305 + g-2 : 0.000220 + g+3 : 0.000314 + g-3 : 0.000409 + g+4 : 0.000454 + g-4 : 0.000389 + + 3 C s : 2.557312 s : 2.557312 + pz : 0.870770 p : 2.761893 + px : 1.013143 + py : 0.877981 + dz2 : 0.058808 d : 0.558480 + dxz : 0.135202 + dyz : 0.077652 + dx2y2 : 0.149680 + dxy : 0.137138 + f0 : 0.004058 f : 0.054694 + f+1 : 0.010683 + f-1 : 0.002618 + f+2 : 0.007141 + f-2 : 0.008118 + f+3 : 0.013837 + f-3 : 0.008240 + g0 : 0.000370 g : 0.002919 + g+1 : 0.000312 + g-1 : 0.000114 + g+2 : 0.000306 + g-2 : 0.000227 + g+3 : 0.000323 + g-3 : 0.000409 + g+4 : 0.000460 + g-4 : 0.000397 + + 4 C s : 2.557309 s : 2.557309 + pz : 0.870758 p : 2.761879 + px : 1.013151 + py : 0.877969 + dz2 : 0.058809 d : 0.558502 + dxz : 0.135210 + dyz : 0.077645 + dx2y2 : 0.149692 + dxy : 0.137147 + f0 : 0.004058 f : 0.054693 + f+1 : 0.010682 + f-1 : 0.002618 + f+2 : 0.007141 + f-2 : 0.008116 + f+3 : 0.013837 + f-3 : 0.008241 + g0 : 0.000370 g : 0.002919 + g+1 : 0.000312 + g-1 : 0.000114 + g+2 : 0.000306 + g-2 : 0.000227 + g+3 : 0.000323 + g-3 : 0.000409 + g+4 : 0.000460 + g-4 : 0.000397 + + 5 C s : 2.559594 s : 2.559594 + pz : 0.871065 p : 2.761394 + px : 1.012015 + py : 0.878315 + dz2 : 0.058937 d : 0.554183 + dxz : 0.132879 + dyz : 0.077683 + dx2y2 : 0.149714 + dxy : 0.134969 + f0 : 0.004005 f : 0.054101 + f+1 : 0.010448 + f-1 : 0.002633 + f+2 : 0.007111 + f-2 : 0.008123 + f+3 : 0.013636 + f-3 : 0.008145 + g0 : 0.000368 g : 0.002882 + g+1 : 0.000308 + g-1 : 0.000114 + g+2 : 0.000305 + g-2 : 0.000220 + g+3 : 0.000314 + g-3 : 0.000409 + g+4 : 0.000454 + g-4 : 0.000389 + + 6 C s : 2.565691 s : 2.565691 + pz : 0.875542 p : 2.776721 + px : 1.018628 + py : 0.882551 + dz2 : 0.060926 d : 0.569591 + dxz : 0.137091 + dyz : 0.076893 + dx2y2 : 0.155384 + dxy : 0.139296 + f0 : 0.004034 f : 0.054217 + f+1 : 0.010750 + f-1 : 0.002535 + f+2 : 0.006918 + f-2 : 0.008105 + f+3 : 0.013763 + f-3 : 0.008113 + g0 : 0.000371 g : 0.002924 + g+1 : 0.000307 + g-1 : 0.000117 + g+2 : 0.000307 + g-2 : 0.000233 + g+3 : 0.000324 + g-3 : 0.000416 + g+4 : 0.000461 + g-4 : 0.000388 + + 7 C s : 2.576853 s : 2.576853 + pz : 0.879417 p : 2.782095 + px : 1.015396 + py : 0.887281 + dz2 : 0.041545 d : 0.362821 + dxz : 0.076858 + dyz : 0.057051 + dx2y2 : 0.106073 + dxy : 0.081294 + f0 : 0.003133 f : 0.036648 + f+1 : 0.006382 + f-1 : 0.002228 + f+2 : 0.005367 + f-2 : 0.005506 + f+3 : 0.007774 + f-3 : 0.006258 + g0 : 0.000276 g : 0.002288 + g+1 : 0.000301 + g-1 : 0.000100 + g+2 : 0.000218 + g-2 : 0.000184 + g+3 : 0.000238 + g-3 : 0.000379 + g+4 : 0.000250 + g-4 : 0.000342 + + 8 H s : 0.793818 s : 0.793818 + pz : 0.070668 p : 0.243136 + px : 0.100498 + py : 0.071970 + dz2 : 0.007899 d : 0.061765 + dxz : 0.015912 + dyz : 0.004771 + dx2y2 : 0.017074 + dxy : 0.016109 + f0 : 0.000132 f : 0.001641 + f+1 : 0.000295 + f-1 : 0.000055 + f+2 : 0.000232 + f-2 : 0.000218 + f+3 : 0.000391 + f-3 : 0.000318 + + 9 H s : 0.791696 s : 0.791696 + pz : 0.092863 p : 0.242506 + px : 0.054517 + py : 0.095125 + dz2 : 0.015165 d : 0.061823 + dxz : 0.010509 + dyz : 0.015691 + dx2y2 : 0.009099 + dxy : 0.011359 + f0 : 0.000222 f : 0.001629 + f+1 : 0.000077 + f-1 : 0.000421 + f+2 : 0.000289 + f-2 : 0.000354 + f+3 : 0.000150 + f-3 : 0.000115 + + 10 H s : 0.774262 s : 0.774262 + pz : 0.089674 p : 0.231689 + px : 0.049845 + py : 0.092170 + dz2 : 0.014737 d : 0.063031 + dxz : 0.010785 + dyz : 0.016609 + dx2y2 : 0.009228 + dxy : 0.011673 + f0 : 0.000216 f : 0.001661 + f+1 : 0.000079 + f-1 : 0.000421 + f+2 : 0.000299 + f-2 : 0.000373 + f+3 : 0.000158 + f-3 : 0.000116 + + 11 H s : 0.770838 s : 0.770838 + pz : 0.090290 p : 0.231906 + px : 0.048817 + py : 0.092800 + dz2 : 0.015039 d : 0.063429 + dxz : 0.010727 + dyz : 0.016676 + dx2y2 : 0.009365 + dxy : 0.011621 + f0 : 0.000223 f : 0.001676 + f+1 : 0.000079 + f-1 : 0.000427 + f+2 : 0.000299 + f-2 : 0.000371 + f+3 : 0.000158 + f-3 : 0.000119 + + 12 H s : 0.769076 s : 0.769076 + pz : 0.090110 p : 0.232016 + px : 0.049274 + py : 0.092631 + dz2 : 0.014967 d : 0.063426 + dxz : 0.010780 + dyz : 0.016660 + dx2y2 : 0.009337 + dxy : 0.011682 + f0 : 0.000222 f : 0.001674 + f+1 : 0.000080 + f-1 : 0.000425 + f+2 : 0.000298 + f-2 : 0.000372 + f+3 : 0.000158 + f-3 : 0.000119 + + 13 H s : 0.769065 s : 0.769065 + pz : 0.090112 p : 0.232025 + px : 0.049280 + py : 0.092633 + dz2 : 0.014967 d : 0.063428 + dxz : 0.010781 + dyz : 0.016661 + dx2y2 : 0.009337 + dxy : 0.011682 + f0 : 0.000222 f : 0.001674 + f+1 : 0.000080 + f-1 : 0.000425 + f+2 : 0.000298 + f-2 : 0.000372 + f+3 : 0.000158 + f-3 : 0.000119 + + 14 H s : 0.770852 s : 0.770852 + pz : 0.090291 p : 0.231904 + px : 0.048813 + py : 0.092800 + dz2 : 0.015039 d : 0.063428 + dxz : 0.010727 + dyz : 0.016676 + dx2y2 : 0.009365 + dxy : 0.011621 + f0 : 0.000223 f : 0.001676 + f+1 : 0.000079 + f-1 : 0.000427 + f+2 : 0.000299 + f-2 : 0.000371 + f+3 : 0.000158 + f-3 : 0.000119 + + 15 H s : 0.774251 s : 0.774251 + pz : 0.089675 p : 0.231697 + px : 0.049852 + py : 0.092169 + dz2 : 0.014736 d : 0.063033 + dxz : 0.010786 + dyz : 0.016610 + dx2y2 : 0.009227 + dxy : 0.011673 + f0 : 0.000216 f : 0.001661 + f+1 : 0.000079 + f-1 : 0.000421 + f+2 : 0.000299 + f-2 : 0.000372 + f+3 : 0.000158 + f-3 : 0.000116 + + 16 H s : 0.791683 s : 0.791683 + pz : 0.092868 p : 0.242513 + px : 0.054516 + py : 0.095129 + dz2 : 0.015165 d : 0.061825 + dxz : 0.010510 + dyz : 0.015690 + dx2y2 : 0.009099 + dxy : 0.011361 + f0 : 0.000222 f : 0.001629 + f+1 : 0.000077 + f-1 : 0.000421 + f+2 : 0.000289 + f-2 : 0.000354 + f+3 : 0.000150 + f-3 : 0.000115 + + 17 H s : 0.793830 s : 0.793830 + pz : 0.070677 p : 0.243133 + px : 0.100475 + py : 0.071980 + dz2 : 0.007901 d : 0.061763 + dxz : 0.015909 + dyz : 0.004774 + dx2y2 : 0.017072 + dxy : 0.016106 + f0 : 0.000132 f : 0.001641 + f+1 : 0.000295 + f-1 : 0.000055 + f+2 : 0.000232 + f-2 : 0.000219 + f+3 : 0.000391 + f-3 : 0.000318 + + + + ***************************** + * 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 6.2550 6.0000 -0.2550 3.8847 3.8847 -0.0000 + 1 C 6.0473 6.0000 -0.0473 3.8405 3.8405 0.0000 + 2 C 6.0872 6.0000 -0.0872 3.8492 3.8492 -0.0000 + 3 C 6.0771 6.0000 -0.0771 3.8432 3.8432 -0.0000 + 4 C 6.0769 6.0000 -0.0769 3.8431 3.8431 -0.0000 + 5 C 6.0873 6.0000 -0.0873 3.8493 3.8493 -0.0000 + 6 C 6.0472 6.0000 -0.0472 3.8405 3.8405 0.0000 + 7 C 6.2551 6.0000 -0.2551 3.8846 3.8846 0.0000 + 8 H 0.8824 1.0000 0.1176 1.0287 1.0287 -0.0000 + 9 H 0.8988 1.0000 0.1012 1.0396 1.0396 0.0000 + 10 H 0.9125 1.0000 0.0875 1.0318 1.0318 0.0000 + 11 H 0.9207 1.0000 0.0793 1.0382 1.0382 -0.0000 + 12 H 0.9189 1.0000 0.0811 1.0378 1.0378 -0.0000 + 13 H 0.9190 1.0000 0.0810 1.0378 1.0378 -0.0000 + 14 H 0.9207 1.0000 0.0793 1.0382 1.0382 0.0000 + 15 H 0.9126 1.0000 0.0874 1.0318 1.0318 0.0000 + 16 H 0.8988 1.0000 0.1012 1.0396 1.0396 0.0000 + 17 H 0.8824 1.0000 0.1176 1.0287 1.0287 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.6715 B( 0-C , 8-H ) : 1.0026 B( 0-C , 9-H ) : 1.0125 +B( 1-C , 2-C ) : 1.1086 B( 1-C , 10-H ) : 1.0204 B( 2-C , 3-C ) : 1.5351 +B( 2-C , 11-H ) : 1.0295 B( 3-C , 4-C ) : 1.1349 B( 3-C , 12-H ) : 1.0253 +B( 4-C , 5-C ) : 1.5351 B( 4-C , 13-H ) : 1.0253 B( 5-C , 6-C ) : 1.1087 +B( 5-C , 14-H ) : 1.0295 B( 6-C , 7-C ) : 1.6715 B( 6-C , 15-H ) : 1.0204 +B( 7-C , 16-H ) : 1.0126 B( 7-C , 17-H ) : 1.0026 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 57 sec + +Total time .... 57.523 sec +Sum of individual times .... 55.015 sec ( 95.6%) + +SCF preparation .... 0.903 sec ( 1.6%) +Fock matrix formation .... 46.001 sec ( 80.0%) + Startup .... 0.151 sec ( 0.3% of F) + Split-RI-J .... 28.181 sec ( 61.3% of F) + XC integration .... 19.103 sec ( 41.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.407 sec ( 7.4% of XC) + Density eval. .... 5.333 sec ( 27.9% of XC) + XC-Functional eval. .... 0.137 sec ( 0.7% of XC) + XC-Potential eval. .... 8.464 sec ( 44.3% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.819 sec ( 1.4%) +Total Energy calculation .... 0.467 sec ( 0.8%) +Population analysis .... 0.238 sec ( 0.4%) +Orbital Transformation .... 0.806 sec ( 1.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.770 sec ( 4.8%) +SOSCF solution .... 3.010 sec ( 5.2%) +Finished LeanSCF after 57.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 86.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 906 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 18 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0001, -0.0001, 0.0379) +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 ( 15.9 sec) + DFT XC-terms ... done ( 22.2 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 29 NV= 877 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.2 sec) + Recalculating density on grid ... done ( 0.7 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 5.2 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 45.4 sec) + + +Property integrals calculated in 45.6 sec + +Maximum memory used throughout the entire PROPINT-calculation: 190.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.997289568202 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 906 +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 ... -0.000085 -0.000062 0.037858 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 54 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + +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 ... 906 +Dimension of the CPSCF-problem ... 25433 +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 = 1.7612e-01 ( 1.4 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.7017e-03 ( 1.4 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.2436e-05 ( 1.6 sec 3/ 3 done) + +CP-SCF equations solved in 4.4 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 109.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 906 +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 ... -0.000085 -0.000062 0.037858 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... YES ( 18 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -310.9972895682022340 Eh +Basis : AO + X Y Z +Electronic contribution: -0.000539245 -0.000632560 0.000621597 +Nuclear contribution : 0.000827238 0.000610292 -0.000606896 + ----------------------------------------- +Total Dipole Moment : 0.000287993 -0.000022268 0.000014701 + ----------------------------------------- +Magnitude (a.u.) : 0.000289227 +Magnitude (Debye) : 0.000735156 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.645880 0.018738 0.018210 +Rotational constants in MHz : 19363.004775 561.765402 545.926807 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000287 0.000039 0.000000 +x,y,z [Debye]: 0.000728 0.000099 0.000001 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.0 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) : + 267.774 3.613 -4.427 + 3.775 242.226 -16.738 + -4.736 -16.757 241.081 + +Paramagnetic contribution to the shielding tensor (ppm): + -235.035 31.791 -26.614 + 33.489 -176.233 98.172 + -28.130 98.218 -166.939 + +Total shielding tensor (ppm): + 32.739 35.404 -31.041 + 37.264 65.993 81.434 + -32.866 81.461 74.142 + + + Diagonalized sT*s matrix: + + sDSO 255.670 270.527 224.884 iso= 250.360 + sPSO -297.815 -207.159 -73.232 iso= -192.736 + --------------- --------------- --------------- + Total -42.145 63.368 151.651 iso= 57.625 + + Orientation: + X -0.4881169 0.8725924 0.0180094 + Y 0.6352386 0.3410428 0.6929370 + Z -0.5985096 -0.3496745 0.7207732 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.324 0.149 -0.996 + 0.468 244.569 -10.865 + -1.365 -10.764 243.861 + +Paramagnetic contribution to the shielding tensor (ppm): + -242.937 26.689 -21.911 + 23.435 -209.891 113.423 + -18.708 113.245 -199.953 + +Total shielding tensor (ppm): + 27.387 26.838 -22.908 + 23.903 34.678 102.558 + -20.073 102.480 43.908 + + + Diagonalized sT*s matrix: + + sDSO 269.844 255.526 233.384 iso= 252.918 + sPSO -232.004 -329.345 -91.431 iso= -217.593 + --------------- --------------- --------------- + Total 37.840 -73.819 141.953 iso= 35.324 + + Orientation: + X 0.9663618 -0.2565331 0.0183210 + Y 0.1726679 0.6999350 0.6930201 + Z -0.1906061 -0.6665447 0.7206855 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 271.216 0.154 -0.796 + 0.323 249.644 -3.969 + -0.969 -4.060 249.294 + +Paramagnetic contribution to the shielding tensor (ppm): + -243.457 21.049 -17.021 + 19.554 -208.853 88.502 + -15.581 88.562 -200.943 + +Total shielding tensor (ppm): + 27.759 21.202 -17.817 + 19.877 40.791 84.533 + -16.550 84.502 48.351 + + + Diagonalized sT*s matrix: + + sDSO 270.442 254.270 245.443 iso= 256.718 + sPSO -233.919 -303.098 -116.237 iso= -217.751 + --------------- --------------- --------------- + Total 36.523 -48.828 129.206 iso= 38.967 + + Orientation: + X 0.9662461 -0.2569736 0.0182493 + Y 0.1730112 0.6997613 0.6931098 + Z -0.1908811 -0.6665573 0.7206010 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 271.777 0.408 -1.029 + -0.309 249.562 -3.919 + -0.350 -3.863 249.384 + +Paramagnetic contribution to the shielding tensor (ppm): + -243.116 20.163 -16.144 + 18.871 -207.901 89.915 + -14.890 89.808 -200.100 + +Total shielding tensor (ppm): + 28.662 20.571 -17.173 + 18.562 41.661 85.996 + -15.240 85.946 49.284 + + + Diagonalized sT*s matrix: + + sDSO 271.250 253.900 245.574 iso= 256.908 + sPSO -235.458 -301.647 -114.013 iso= -217.039 + --------------- --------------- --------------- + Total 35.792 -47.747 131.561 iso= 39.869 + + Orientation: + X 0.9796124 -0.2000616 0.0183015 + Y 0.1317836 0.7086899 0.6931030 + Z -0.1516334 -0.6765604 0.7206062 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 271.777 0.381 -1.055 + -0.307 249.734 -3.735 + -0.347 -3.858 249.383 + +Paramagnetic contribution to the shielding tensor (ppm): + -243.113 20.194 -16.121 + 18.856 -208.100 89.732 + -14.881 89.804 -200.126 + +Total shielding tensor (ppm): + 28.664 20.575 -17.177 + 18.549 41.634 85.997 + -15.228 85.946 49.257 + + + Diagonalized sT*s matrix: + + sDSO 271.254 253.891 245.749 iso= 256.965 + sPSO -235.479 -301.645 -114.215 iso= -217.113 + --------------- --------------- --------------- + Total 35.775 -47.755 131.535 iso= 39.852 + + Orientation: + X 0.9797752 -0.1992628 0.0183008 + Y 0.1312063 0.7087977 0.6931023 + Z -0.1510810 -0.6766832 0.7206069 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 271.214 0.142 -0.800 + 0.317 249.498 -4.128 + -0.967 -4.055 249.305 + +Paramagnetic contribution to the shielding tensor (ppm): + -243.447 21.042 -17.000 + 19.561 -208.693 88.672 + -15.583 88.569 -200.940 + +Total shielding tensor (ppm): + 27.767 21.185 -17.799 + 19.878 40.805 84.544 + -16.550 84.513 48.365 + + + Diagonalized sT*s matrix: + + sDSO 270.432 254.284 245.301 iso= 256.672 + sPSO -233.897 -303.113 -116.070 iso= -217.693 + --------------- --------------- --------------- + Total 36.535 -48.829 129.231 iso= 38.979 + + Orientation: + X 0.9660309 -0.2577816 0.0182490 + Y 0.1735967 0.6996164 0.6931097 + Z -0.1914382 -0.6663974 0.7206011 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 270.324 0.066 -1.076 + 0.467 244.761 -10.661 + -1.360 -10.753 243.869 + +Paramagnetic contribution to the shielding tensor (ppm): + -242.910 26.760 -21.822 + 23.384 -210.092 113.218 + -18.664 113.231 -199.971 + +Total shielding tensor (ppm): + 27.413 26.826 -22.897 + 23.851 34.669 102.557 + -20.024 102.478 43.898 + + + Diagonalized sT*s matrix: + + sDSO 269.850 255.518 233.586 iso= 252.984 + sPSO -232.022 -329.306 -91.644 iso= -217.658 + --------------- --------------- --------------- + Total 37.827 -73.788 141.941 iso= 35.327 + + Orientation: + X 0.9666689 -0.2553736 0.0183200 + Y 0.1718292 0.7001430 0.6930184 + Z -0.1898052 -0.6667714 0.7206871 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.776 3.476 -4.564 + 3.771 242.163 -16.801 + -4.734 -16.744 241.091 + +Paramagnetic contribution to the shielding tensor (ppm): + -234.989 31.903 -26.454 + 33.486 -176.167 98.244 + -28.126 98.214 -166.946 + +Total shielding tensor (ppm): + 32.787 35.379 -31.019 + 37.257 65.996 81.443 + -32.860 81.470 74.145 + + + Diagonalized sT*s matrix: + + sDSO 255.670 270.530 224.830 iso= 250.343 + sPSO -297.781 -207.154 -73.167 iso= -192.701 + --------------- --------------- --------------- + Total -42.111 63.376 151.663 iso= 57.643 + + Orientation: + X -0.4874708 0.8729536 0.0180088 + Y 0.6354926 0.3405738 0.6929348 + Z -0.5987666 -0.3492299 0.7207753 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 39.772 -4.216 3.353 + -4.221 18.065 -10.453 + 3.232 -10.425 17.074 + +Paramagnetic contribution to the shielding tensor (ppm): + -11.883 5.041 -4.218 + 6.201 6.931 10.434 + -5.211 10.434 7.997 + +Total shielding tensor (ppm): + 27.889 0.826 -0.865 + 1.980 24.996 -0.019 + -1.979 0.009 25.071 + + + Diagonalized sT*s matrix: + + sDSO 34.574 7.110 33.227 iso= 24.970 + sPSO -10.564 17.919 -4.311 iso= 1.015 + --------------- --------------- --------------- + Total 24.010 25.029 28.916 iso= 25.985 + + Orientation: + X 0.4439257 0.0188121 -0.8958661 + Y -0.6520203 0.6925794 -0.3085503 + Z 0.6146539 0.7210963 0.3197197 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.063 2.006 -2.126 + 1.864 29.430 -10.805 + -2.072 -10.871 28.621 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.918 0.473 -0.331 + -1.439 -4.737 11.312 + 1.582 11.325 -3.814 + +Total shielding tensor (ppm): + 28.145 2.478 -2.457 + 0.425 24.694 0.507 + -0.490 0.454 24.807 + + + Diagonalized sT*s matrix: + + sDSO 35.763 18.178 33.173 iso= 29.038 + sPSO -12.387 7.054 -4.135 iso= -3.156 + --------------- --------------- --------------- + Total 23.377 25.232 29.038 iso= 25.882 + + Orientation: + X 0.4221958 0.0185116 -0.9063156 + Y -0.6582783 0.6936305 -0.2924832 + Z 0.6232338 0.7200931 0.3050337 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.759 -0.760 0.682 + -0.566 33.150 -7.847 + 0.436 -7.748 32.605 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.701 1.415 -1.425 + 1.342 -10.303 8.541 + -1.290 8.445 -9.665 + +Total shielding tensor (ppm): + 28.058 0.655 -0.743 + 0.776 22.847 0.695 + -0.854 0.698 22.940 + + + Diagonalized sT*s matrix: + + sDSO 40.649 25.075 29.790 iso= 31.838 + sPSO -18.642 -1.486 -1.542 iso= -7.223 + --------------- --------------- --------------- + Total 22.007 23.589 28.248 iso= 24.615 + + Orientation: + X 0.1723419 0.0179619 -0.9848734 + Y -0.7122615 0.6929209 -0.1120005 + Z 0.6804277 0.7207898 0.1322128 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.332 0.046 0.109 + 0.070 38.588 -1.320 + 0.073 -1.403 38.405 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.473 0.743 -0.992 + 0.354 -15.802 2.448 + -0.607 2.522 -15.497 + +Total shielding tensor (ppm): + 28.859 0.789 -0.883 + 0.424 22.786 1.129 + -0.534 1.119 22.908 + + + Diagonalized sT*s matrix: + + sDSO 39.717 37.134 31.473 iso= 36.108 + sPSO -18.114 -13.164 -2.493 iso= -11.257 + --------------- --------------- --------------- + Total 21.603 23.971 28.979 iso= 24.851 + + Orientation: + X 0.1318332 0.0184529 -0.9911002 + Y -0.7161081 0.6931145 -0.0823497 + Z 0.6854263 0.7205913 0.1045897 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.435 -0.095 0.266 + 0.003 38.683 -1.267 + 0.153 -1.185 38.671 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.575 0.763 -1.039 + 0.268 -15.872 2.127 + -0.544 2.035 -15.767 + +Total shielding tensor (ppm): + 28.861 0.668 -0.773 + 0.272 22.810 0.860 + -0.391 0.850 22.904 + + + Diagonalized sT*s matrix: + + sDSO 39.836 37.454 31.499 iso= 36.263 + sPSO -17.914 -13.742 -2.558 iso= -11.405 + --------------- --------------- --------------- + Total 21.922 23.712 28.942 iso= 24.858 + + Orientation: + X 0.1117142 0.0182241 -0.9935733 + Y -0.7175971 0.6931337 -0.0679709 + Z 0.6874404 0.7205786 0.0905104 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.438 -0.113 0.244 + 0.010 38.848 -1.093 + 0.151 -1.179 38.676 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.575 0.780 -1.016 + 0.260 -16.039 1.954 + -0.540 2.030 -15.773 + +Total shielding tensor (ppm): + 28.863 0.667 -0.772 + 0.270 22.809 0.861 + -0.390 0.851 22.903 + + + Diagonalized sT*s matrix: + + sDSO 39.834 37.626 31.502 iso= 36.321 + sPSO -17.914 -13.914 -2.559 iso= -11.462 + --------------- --------------- --------------- + Total 21.920 23.712 28.943 iso= 24.858 + + Orientation: + X 0.1113681 0.0182262 -0.9936121 + Y -0.7176352 0.6931187 -0.0677213 + Z 0.6874568 0.7205930 0.0902711 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.329 0.037 0.100 + 0.066 38.428 -1.488 + 0.073 -1.409 38.401 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.471 0.751 -0.983 + 0.358 -15.641 2.616 + -0.607 2.527 -15.492 + +Total shielding tensor (ppm): + 28.858 0.789 -0.883 + 0.424 22.787 1.128 + -0.535 1.119 22.909 + + + Diagonalized sT*s matrix: + + sDSO 39.719 36.968 31.470 iso= 36.052 + sPSO -18.115 -12.997 -2.492 iso= -11.201 + --------------- --------------- --------------- + Total 21.604 23.971 28.978 iso= 24.851 + + Orientation: + X 0.1318984 0.0184626 -0.9910913 + Y -0.7160926 0.6931259 -0.0823885 + Z 0.6854300 0.7205800 0.1046431 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.759 -0.821 0.607 + -0.555 33.339 -7.650 + 0.430 -7.742 32.611 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.699 1.474 -1.348 + 1.327 -10.493 8.344 + -1.281 8.439 -9.672 + +Total shielding tensor (ppm): + 28.060 0.652 -0.741 + 0.772 22.846 0.695 + -0.851 0.698 22.939 + + + Diagonalized sT*s matrix: + + sDSO 40.647 25.269 29.794 iso= 31.903 + sPSO -18.639 -1.680 -1.545 iso= -7.288 + --------------- --------------- --------------- + Total 22.008 23.589 28.249 iso= 24.615 + + Orientation: + X 0.1716434 0.0179882 -0.9849949 + Y -0.7123493 0.6929149 -0.1114785 + Z 0.6805123 0.7207950 0.1317482 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.063 1.928 -2.212 + 1.863 29.302 -10.938 + -2.074 -10.872 28.618 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.915 0.550 -0.245 + -1.438 -4.607 11.444 + 1.584 11.325 -3.811 + +Total shielding tensor (ppm): + 28.147 2.477 -2.457 + 0.425 24.694 0.506 + -0.490 0.453 24.807 + + + Diagonalized sT*s matrix: + + sDSO 35.762 18.045 33.176 iso= 28.994 + sPSO -12.384 7.186 -4.136 iso= -3.111 + --------------- --------------- --------------- + Total 23.378 25.231 29.040 iso= 25.883 + + Orientation: + X 0.4220680 0.0185216 -0.9063749 + Y -0.6582974 0.6936593 -0.2923720 + Z 0.6233002 0.7200651 0.3049641 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 39.765 -4.344 3.225 + -4.222 18.116 -10.404 + 3.235 -10.421 17.081 + +Paramagnetic contribution to the shielding tensor (ppm): + -11.876 5.168 -4.089 + 6.201 6.879 10.386 + -5.212 10.431 7.989 + +Total shielding tensor (ppm): + 27.888 0.824 -0.864 + 1.978 24.996 -0.018 + -1.977 0.011 25.071 + + + Diagonalized sT*s matrix: + + sDSO 34.574 7.162 33.226 iso= 24.987 + sPSO -10.564 17.868 -4.312 iso= 0.997 + --------------- --------------- --------------- + Total 24.010 25.030 28.914 iso= 25.985 + + Orientation: + X 0.4436566 0.0188212 -0.8959992 + Y -0.6520600 0.6926447 -0.3083198 + Z 0.6148062 0.7210333 0.3195689 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 57.625 141.040 + 1 C 35.324 159.942 + 2 C 38.967 135.358 + 3 C 39.869 137.538 + 4 C 39.852 137.525 + 5 C 38.979 135.377 + 6 C 35.327 159.922 + 7 C 57.643 141.031 + 8 H 25.985 4.397 + 9 H 25.882 4.734 + 10 H 24.615 5.450 + 11 H 24.851 6.192 + 12 H 24.858 6.125 + 13 H 24.858 6.127 + 14 H 24.851 6.190 + 15 H 24.615 5.451 + 16 H 25.883 4.735 + 17 H 25.985 4.394 + + +NMR shielding tensor and spin rotation calculation done in 2.0 sec + +Maximum memory used throughout the entire PROP-calculation: 83.2 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 ... 119.671 sec (= 1.995 min) +Startup calculation ... 4.232 sec (= 0.071 min) 3.5 % +SCF iterations ... 59.860 sec (= 0.998 min) 50.0 % +Property integrals ... 46.601 sec (= 0.777 min) 38.9 % +SCF Response ... 5.985 sec (= 0.100 min) 5.0 % +Property calculations ... 2.994 sec (= 0.050 min) 2.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 0 seconds 391 msec diff --git a/Butadien/alt_p_{0,4}/orca_opt.out b/Butadien/alt_p_{0,4}/orca_opt.out new file mode 100644 index 0000000..036ae8d --- /dev/null +++ b/Butadien/alt_p_{0,4}/orca_opt.out @@ -0,0 +1,5904 @@ + + ***************** + * 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 15:11:53 2026 + * Host name: algochem-pc1 + * Process ID: 83662 + * Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,4} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +based on EEQ partial charges (D4) + + +Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> !PBE D4 DEF2-SVP OPT +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> * xyzfile 0 1 orca.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 54 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 69 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3232 0.798686 + 2. B(C 2,C 1) 1.4509 0.499477 + 3. B(C 3,C 2) 1.3233 0.798167 + 4. B(C 4,C 3) 1.4579 0.486839 + 5. B(C 5,C 4) 1.3295 0.780183 + 6. B(C 6,C 5) 1.4575 0.487632 + 7. B(C 7,C 6) 1.3373 0.758204 + 8. B(H 8,C 0) 1.0898 0.360344 + 9. B(H 9,C 0) 1.0822 0.370625 + 10. B(H 10,C 1) 1.0802 0.373267 + 11. B(H 11,C 2) 1.0944 0.354293 + 12. B(H 12,C 3) 1.0819 0.370986 + 13. B(H 13,C 4) 1.0680 0.390391 + 14. B(H 14,C 5) 1.0939 0.354988 + 15. B(H 15,C 6) 1.0770 0.377649 + 16. B(H 16,C 7) 1.0817 0.371254 + 17. B(H 17,C 7) 1.0810 0.372255 + 18. A(C 1,C 0,H 8) 122.4022 0.368521 + 19. A(H 8,C 0,H 9) 115.1194 0.292191 + 20. A(C 1,C 0,H 9) 122.4784 0.370306 + 21. A(C 2,C 1,H 10) 119.8077 0.342359 + 22. A(C 0,C 1,C 2) 122.7758 0.436975 + 23. A(C 0,C 1,H 10) 117.4165 0.370759 + 24. A(C 1,C 2,C 3) 120.5704 0.436924 + 25. A(C 1,C 2,H 11) 119.6049 0.339385 + 26. A(C 3,C 2,H 11) 119.8247 0.367411 + 27. A(C 2,C 3,H 12) 117.4264 0.370327 + 28. A(C 2,C 3,C 4) 121.7225 0.434911 + 29. A(C 4,C 3,H 12) 120.8510 0.340544 + 30. A(C 3,C 4,C 5) 119.5581 0.433132 + 31. A(C 5,C 4,H 13) 120.2168 0.372128 + 32. A(C 3,C 4,H 13) 120.2251 0.343464 + 33. A(C 4,C 5,C 6) 122.6548 0.433259 + 34. A(C 6,C 5,H 14) 120.8040 0.338139 + 35. A(C 4,C 5,H 14) 116.5412 0.366101 + 36. A(C 5,C 6,C 7) 118.6199 0.431039 + 37. A(C 7,C 6,H 15) 123.0712 0.368198 + 38. A(C 5,C 6,H 15) 118.3089 0.341653 + 39. A(H 16,C 7,H 17) 124.4031 0.293771 + 40. A(C 6,C 7,H 17) 120.4601 0.367290 + 41. A(C 6,C 7,H 16) 115.1368 0.367121 + 42. D(H 10,C 1,C 0,H 9) -179.9938 0.046079 + 43. D(C 2,C 1,C 0,H 9) 0.0061 0.046079 + 44. D(C 2,C 1,C 0,H 8) 179.9999 0.046079 + 45. D(H 10,C 1,C 0,H 8) -0.0000 0.046079 + 46. D(H 11,C 2,C 1,C 0) 0.0028 0.016992 + 47. D(C 3,C 2,C 1,C 0) -179.9971 0.016992 + 48. D(H 11,C 2,C 1,H 10) -179.9973 0.016992 + 49. D(C 3,C 2,C 1,H 10) 0.0028 0.016992 + 50. D(H 12,C 3,C 2,H 11) -179.9977 0.046013 + 51. D(H 12,C 3,C 2,C 1) 0.0022 0.046013 + 52. D(C 4,C 3,C 2,H 11) 0.0010 0.046013 + 53. D(C 4,C 3,C 2,C 1) -179.9991 0.046013 + 54. D(H 13,C 4,C 3,C 2) 0.0024 0.016138 + 55. D(C 5,C 4,C 3,H 12) 0.0011 0.016138 + 56. D(C 5,C 4,C 3,C 2) -179.9975 0.016138 + 57. D(H 13,C 4,C 3,H 12) -179.9990 0.016138 + 58. D(H 14,C 5,C 4,H 13) -179.9983 0.043753 + 59. D(H 14,C 5,C 4,C 3) 0.0016 0.043753 + 60. D(C 6,C 5,C 4,H 13) 0.0007 0.043753 + 61. D(C 6,C 5,C 4,C 3) -179.9994 0.043753 + 62. D(H 15,C 6,C 5,H 14) -179.9974 0.016190 + 63. D(H 15,C 6,C 5,C 4) 0.0036 0.016190 + 64. D(C 7,C 6,C 5,H 14) 0.0010 0.016190 + 65. D(C 7,C 6,C 5,C 4) -179.9980 0.016190 + 66. D(H 17,C 7,C 6,H 15) -0.0018 0.041085 + 67. D(H 17,C 7,C 6,C 5) 179.9998 0.041085 + 68. D(H 16,C 7,C 6,H 15) 179.9983 0.041085 + 69. D(H 16,C 7,C 6,C 5) -0.0001 0.041085 + ----------------------------------------------------------------- + +Number of atoms .... 18 +Number of degrees of freedom .... 69 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.195854 0.166166 -0.246149 + C 3.026326 -0.264837 0.197918 + C 1.761930 0.263889 -0.278499 + C 0.616912 -0.199564 0.196231 + C -0.667676 0.313350 -0.264494 + C -1.792082 -0.183548 0.241948 + C -3.111611 0.278915 -0.169384 + C -4.189605 -0.277625 0.393303 + H 5.142052 -0.235377 0.116025 + H 4.282848 0.942635 -0.994877 + H 3.034814 -1.043553 0.946526 + H 1.757202 1.052779 -1.037048 + H 0.666846 -0.979143 0.944733 + H -0.705314 1.083112 -1.003889 + H -1.683539 -0.969426 0.995084 + H -3.171733 1.054691 -0.914091 + H -3.980743 -1.045192 1.126300 + H -5.182483 0.042728 0.110374 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.929015 0.314008 -0.465154 + 1 C 6.0000 0 12.011 5.718927 -0.500469 0.374011 + 2 C 6.0000 0 12.011 3.329565 0.498678 -0.526287 + 3 C 6.0000 0 12.011 1.165795 -0.377121 0.370823 + 4 C 6.0000 0 12.011 -1.261725 0.592146 -0.499821 + 5 C 6.0000 0 12.011 -3.386544 -0.346855 0.457215 + 6 C 6.0000 0 12.011 -5.880093 0.527073 -0.320089 + 7 C 6.0000 0 12.011 -7.917206 -0.524635 0.743235 + 8 H 1.0000 0 1.008 9.717070 -0.444798 0.219255 + 9 H 1.0000 0 1.008 8.093410 1.781322 -1.880045 + 10 H 1.0000 0 1.008 5.734967 -1.972029 1.788675 + 11 H 1.0000 0 1.008 3.320631 1.989464 -1.959737 + 12 H 1.0000 0 1.008 1.260156 -1.850312 1.785287 + 13 H 1.0000 0 1.008 -1.332850 2.046785 -1.897075 + 14 H 1.0000 0 1.008 -3.181428 -1.831950 1.880436 + 15 H 1.0000 0 1.008 -5.993707 1.993077 -1.727382 + 16 H 1.0000 0 1.008 -7.522514 -1.975127 2.128399 + 17 H 1.0000 0 1.008 -9.793474 0.080744 0.208577 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.323160923426 0.00000000 0.00000000 + C 2 1 0 1.450938174348 122.77579480 0.00000000 + C 3 2 1 1.323338005361 120.57039848 180.00287261 + C 4 3 2 1.457914478550 121.72252508 180.00087395 + C 5 4 3 1.329541264724 119.55806238 180.00248572 + C 6 5 4 1.457471379628 122.65479031 180.00057182 + C 7 6 5 1.337319892772 118.61985956 180.00203800 + H 1 2 3 1.089815324873 122.40218798 179.99993287 + H 1 2 3 1.082157882188 122.47842077 0.00000000 + H 2 1 3 1.080224325066 117.41651091 180.00004830 + H 3 2 1 1.094425132883 119.60492698 0.00000000 + H 4 3 2 1.081892816133 117.42644800 0.00000000 + H 5 4 3 1.068014569991 120.22510405 0.00000000 + H 6 5 4 1.093891972833 116.54120088 0.00000000 + H 7 6 5 1.077047618682 118.30889852 0.00000000 + H 8 7 6 1.081696369848 115.13682220 0.00000000 + H 8 7 6 1.080963267893 120.46010552 179.99982787 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.500411776382 0.00000000 0.00000000 + C 2 1 0 2.741875786770 122.77579480 0.00000000 + C 3 2 1 2.500746412742 120.57039848 180.00287261 + C 4 3 2 2.755059091138 121.72252508 180.00087395 + C 5 4 3 2.512468874076 119.55806238 180.00248572 + C 6 5 4 2.754221755525 122.65479031 180.00057182 + C 7 6 5 2.527168350785 118.61985956 180.00203800 + H 1 2 3 2.059452500561 122.40218798 179.99993287 + H 1 2 3 2.044982030999 122.47842077 0.00000000 + H 2 1 3 2.041328137574 117.41651091 180.00004830 + H 3 2 1 2.068163775228 119.60492698 0.00000000 + H 4 3 2 2.044481128749 117.42644800 0.00000000 + H 5 4 3 2.018255044321 120.22510405 0.00000000 + H 6 5 4 2.067156248750 116.54120088 0.00000000 + H 7 6 5 2.035325032501 118.30889852 0.00000000 + H 8 7 6 2.044109899069 115.13682220 0.00000000 + H 8 7 6 2.042724537146 120.46010552 179.99982787 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 + + + ************************************************************ + * 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 ... 18 +Number of basis functions ... 162 +Number of shells ... 78 +Maximum angular momentum ... 2 +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 ... 502 + # of shells in Aux-J ... 170 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2614 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6728 + la=0 lb=0: 861 shell pairs + la=1 lb=0: 979 shell pairs + la=1 lb=1: 295 shell pairs + la=2 lb=0: 285 shell pairs + la=2 lb=1: 166 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.66 + MB left = 4089.34 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 301.297277279091 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.830e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 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 + +Total number of grid points ... 80646 +Total number of batches ... 1269 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4480 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.4 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 .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 502 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 58 + Basis Dimension Dim .... 162 + Nuclear Repulsion ENuc .... 301.2972772791 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 ( 0.0 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 57.996684167 + EX = -43.802774538 + EC = -1.865824354 + EX+EC = -45.668598892 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 9.2 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 -309.9636887923873019 0.00e+00 8.97e-03 6.01e-02 1.20e-01 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.100) - skipping pre-diagonalization + Will do a full diagonalization + 2 -310.0478421879595317 -8.42e-02 7.10e-03 3.65e-02 6.25e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -310.0821034876913700 -3.43e-02 2.75e-03 1.08e-02 2.22e-02 0.700 0.1 + 4 -310.1013441213527813 -1.92e-02 4.09e-03 1.68e-02 1.02e-02 0.000 0.1 + 5 -310.1429250976260619 -4.16e-02 9.96e-04 4.76e-03 4.29e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -310.1431783391567478 -2.53e-04 3.72e-04 1.66e-03 1.22e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -310.1431959248916428 -1.76e-05 2.41e-04 1.22e-03 3.23e-04 0.1 + 8 -310.1431902412638237 5.68e-06 1.22e-04 9.40e-04 6.63e-04 0.1 + 9 -310.1431983255322393 -8.08e-06 8.80e-05 5.13e-04 1.25e-04 0.1 + 10 -310.1431975256941769 8.00e-07 4.99e-05 3.76e-04 1.78e-04 0.1 + 11 -310.1431985987496773 -1.07e-06 3.26e-05 1.94e-04 3.58e-05 0.1 + 12 -310.1431985150301216 8.37e-08 1.98e-05 1.22e-04 5.74e-05 0.1 + 13 -310.1431986440912851 -1.29e-07 1.34e-05 8.56e-05 2.04e-05 0.1 + 14 -310.1431986117125916 3.24e-08 9.24e-06 6.76e-05 4.00e-05 0.1 + 15 -310.1431986525734601 -4.09e-08 2.10e-06 1.36e-05 2.69e-06 0.1 + 16 -310.1431986556946185 -3.12e-09 1.29e-06 9.66e-06 4.38e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.14319865361199 Eh -8439.42549 eV + +Components: +Nuclear Repulsion : 301.29727727909074 Eh 8198.71573 eV +Electronic Energy : -611.44047593270273 Eh -16638.14122 eV +One Electron Energy: -1012.89882716573800 Eh -27562.37833 eV +Two Electron Energy: 401.45835123303527 Eh 10924.23711 eV + +Virial components: +Potential Energy : -617.27120590949266 Eh -16796.80345 eV +Kinetic Energy : 307.12800725588062 Eh 8357.37796 eV +Virial Ratio : 2.00981737688032 + +DFT components: +N(Alpha) : 29.000004823070 electrons +N(Beta) : 29.000004823070 electrons +N(Total) : 58.000009646139 electrons +E(X) : -44.737458702215 Eh +E(C) : -1.886030066317 Eh +E(XC) : -46.623488768532 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.1212e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.6591e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2894e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2186e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.3792e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.4669e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900932 -269.4180 + 1 2.0000 -9.897619 -269.3279 + 2 2.0000 -9.897368 -269.3211 + 3 2.0000 -9.896827 -269.3063 + 4 2.0000 -9.896333 -269.2929 + 5 2.0000 -9.895891 -269.2809 + 6 2.0000 -9.892622 -269.1919 + 7 2.0000 -9.888926 -269.0913 + 8 2.0000 -0.749316 -20.3899 + 9 2.0000 -0.723875 -19.6976 + 10 2.0000 -0.685335 -18.6489 + 11 2.0000 -0.641069 -17.4444 + 12 2.0000 -0.554209 -15.0808 + 13 2.0000 -0.511187 -13.9101 + 14 2.0000 -0.501304 -13.6412 + 15 2.0000 -0.490162 -13.3380 + 16 2.0000 -0.438190 -11.9238 + 17 2.0000 -0.420814 -11.4509 + 18 2.0000 -0.401947 -10.9375 + 19 2.0000 -0.368556 -10.0289 + 20 2.0000 -0.349298 -9.5049 + 21 2.0000 -0.336777 -9.1642 + 22 2.0000 -0.329221 -8.9586 + 23 2.0000 -0.317944 -8.6517 + 24 2.0000 -0.315388 -8.5822 + 25 2.0000 -0.301210 -8.1964 + 26 2.0000 -0.287384 -7.8201 + 27 2.0000 -0.240305 -6.5390 + 28 2.0000 -0.184456 -5.0193 + 29 0.0000 -0.081148 -2.2082 + 30 0.0000 -0.019383 -0.5274 + 31 0.0000 0.031466 0.8562 + 32 0.0000 0.037393 1.0175 + 33 0.0000 0.048897 1.3306 + 34 0.0000 0.065820 1.7911 + 35 0.0000 0.069854 1.9008 + 36 0.0000 0.072788 1.9807 + 37 0.0000 0.090427 2.4606 + 38 0.0000 0.103768 2.8237 + 39 0.0000 0.111764 3.0413 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.040618 + 1 C : -0.000146 + 2 C : 0.007087 + 3 C : 0.010504 + 4 C : 0.018917 + 5 C : -0.002980 + 6 C : -0.007390 + 7 C : -0.006114 + 8 H : 0.024236 + 9 H : 0.015646 + 10 H : -0.007687 + 11 H : -0.008750 + 12 H : -0.013037 + 13 H : -0.019930 + 14 H : -0.008127 + 15 H : -0.006831 + 16 H : 0.021051 + 17 H : 0.024167 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.114969 s : 3.114969 + pz : 0.969301 p : 2.901349 + px : 0.966823 + py : 0.965225 + dz2 : 0.002791 d : 0.024299 + dxz : 0.005771 + dyz : 0.003159 + dx2y2 : 0.006545 + dxy : 0.006033 + + 1 C s : 3.136322 s : 3.136322 + pz : 0.938002 p : 2.828948 + px : 0.956562 + py : 0.934384 + dz2 : 0.004020 d : 0.034876 + dxz : 0.008834 + dyz : 0.004110 + dx2y2 : 0.008963 + dxy : 0.008948 + + 2 C s : 3.168474 s : 3.168474 + pz : 0.932993 p : 2.790606 + px : 0.929729 + py : 0.927884 + dz2 : 0.004001 d : 0.033833 + dxz : 0.008610 + dyz : 0.004051 + dx2y2 : 0.008421 + dxy : 0.008750 + + 3 C s : 3.168028 s : 3.168028 + pz : 0.931173 p : 2.787358 + px : 0.930343 + py : 0.925843 + dz2 : 0.003944 d : 0.034110 + dxz : 0.008723 + dyz : 0.004022 + dx2y2 : 0.008603 + dxy : 0.008818 + + 4 C s : 3.167830 s : 3.167830 + pz : 0.926536 p : 2.779742 + px : 0.932292 + py : 0.920914 + dz2 : 0.003985 d : 0.033511 + dxz : 0.008404 + dyz : 0.004222 + dx2y2 : 0.008380 + dxy : 0.008520 + + 5 C s : 3.165484 s : 3.165484 + pz : 0.942125 p : 2.803686 + px : 0.924137 + py : 0.937423 + dz2 : 0.003975 d : 0.033810 + dxz : 0.008605 + dyz : 0.003954 + dx2y2 : 0.008563 + dxy : 0.008714 + + 6 C s : 3.156069 s : 3.156069 + pz : 0.929400 p : 2.817543 + px : 0.962298 + py : 0.925844 + dz2 : 0.004296 d : 0.033778 + dxz : 0.008084 + dyz : 0.004443 + dx2y2 : 0.008728 + dxy : 0.008228 + + 7 C s : 3.111018 s : 3.111018 + pz : 0.968641 p : 2.871229 + px : 0.938443 + py : 0.964144 + dz2 : 0.003158 d : 0.023867 + dxz : 0.005348 + dyz : 0.003170 + dx2y2 : 0.006629 + dxy : 0.005562 + + 8 H s : 0.951914 s : 0.951914 + pz : 0.005994 p : 0.023850 + px : 0.011645 + py : 0.006212 + + 9 H s : 0.960068 s : 0.960068 + pz : 0.009581 p : 0.024286 + px : 0.004801 + py : 0.009904 + + 10 H s : 0.984028 s : 0.984028 + pz : 0.009607 p : 0.023659 + px : 0.004072 + py : 0.009979 + + 11 H s : 0.985786 s : 0.985786 + pz : 0.009441 p : 0.022964 + px : 0.003723 + py : 0.009799 + + 12 H s : 0.989319 s : 0.989319 + pz : 0.009669 p : 0.023718 + px : 0.004003 + py : 0.010046 + + 13 H s : 0.995668 s : 0.995668 + pz : 0.009898 p : 0.024262 + px : 0.004090 + py : 0.010274 + + 14 H s : 0.985068 s : 0.985068 + pz : 0.009422 p : 0.023059 + px : 0.003827 + py : 0.009810 + + 15 H s : 0.983388 s : 0.983388 + pz : 0.009556 p : 0.023443 + px : 0.003927 + py : 0.009959 + + 16 H s : 0.954370 s : 0.954370 + pz : 0.009603 p : 0.024579 + px : 0.004980 + py : 0.009995 + + 17 H s : 0.951506 s : 0.951506 + pz : 0.005611 p : 0.024327 + px : 0.012961 + py : 0.005755 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.052814 + 1 C : -0.033033 + 2 C : -0.028445 + 3 C : -0.025811 + 4 C : -0.025707 + 5 C : -0.027676 + 6 C : -0.026967 + 7 C : -0.047685 + 8 H : 0.025063 + 9 H : 0.020998 + 10 H : 0.029800 + 11 H : 0.030375 + 12 H : 0.028346 + 13 H : 0.025096 + 14 H : 0.029825 + 15 H : 0.027419 + 16 H : 0.025755 + 17 H : 0.025463 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.882622 s : 2.882622 + pz : 1.017296 p : 3.101825 + px : 1.064924 + py : 1.019605 + dz2 : 0.007689 d : 0.068366 + dxz : 0.015574 + dyz : 0.009202 + dx2y2 : 0.019496 + dxy : 0.016405 + + 1 C s : 2.863610 s : 2.863610 + pz : 1.001429 p : 3.075032 + px : 1.069163 + py : 1.004440 + dz2 : 0.010386 d : 0.094391 + dxz : 0.023336 + dyz : 0.011150 + dx2y2 : 0.025589 + dxy : 0.023931 + + 2 C s : 2.864748 s : 2.864748 + pz : 1.005927 p : 3.071762 + px : 1.057395 + py : 1.008441 + dz2 : 0.010274 d : 0.091934 + dxz : 0.022639 + dyz : 0.011117 + dx2y2 : 0.024587 + dxy : 0.023318 + + 3 C s : 2.862116 s : 2.862116 + pz : 1.005984 p : 3.070916 + px : 1.056354 + py : 1.008578 + dz2 : 0.010298 d : 0.092779 + dxz : 0.022830 + dyz : 0.011143 + dx2y2 : 0.025108 + dxy : 0.023398 + + 4 C s : 2.860026 s : 2.860026 + pz : 1.008915 p : 3.074096 + px : 1.053594 + py : 1.011587 + dz2 : 0.010267 d : 0.091585 + dxz : 0.022394 + dyz : 0.011613 + dx2y2 : 0.024290 + dxy : 0.023021 + + 5 C s : 2.868235 s : 2.868235 + pz : 1.005275 p : 3.068129 + px : 1.054893 + py : 1.007961 + dz2 : 0.010351 d : 0.091313 + dxz : 0.022192 + dyz : 0.010939 + dx2y2 : 0.025070 + dxy : 0.022762 + + 6 C s : 2.869362 s : 2.869362 + pz : 1.001448 p : 3.066523 + px : 1.060222 + py : 1.004853 + dz2 : 0.010625 d : 0.091082 + dxz : 0.021822 + dyz : 0.011881 + dx2y2 : 0.024270 + dxy : 0.022483 + + 7 C s : 2.885918 s : 2.885918 + pz : 1.016378 p : 3.095206 + px : 1.060142 + py : 1.018686 + dz2 : 0.008246 d : 0.066562 + dxz : 0.014458 + dyz : 0.009450 + dx2y2 : 0.019281 + dxy : 0.015128 + + 8 H s : 0.906038 s : 0.906038 + pz : 0.017420 p : 0.068899 + px : 0.033418 + py : 0.018060 + + 9 H s : 0.908598 s : 0.908598 + pz : 0.028755 p : 0.070404 + px : 0.011911 + py : 0.029739 + + 10 H s : 0.901558 s : 0.901558 + pz : 0.027785 p : 0.068642 + px : 0.011932 + py : 0.028924 + + 11 H s : 0.902618 s : 0.902618 + pz : 0.027488 p : 0.067007 + px : 0.010917 + py : 0.028602 + + 12 H s : 0.902182 s : 0.902182 + pz : 0.028261 p : 0.069473 + px : 0.011783 + py : 0.029428 + + 13 H s : 0.902943 s : 0.902943 + pz : 0.029066 p : 0.071961 + px : 0.012679 + py : 0.030216 + + 14 H s : 0.902827 s : 0.902827 + pz : 0.027423 p : 0.067348 + px : 0.011294 + py : 0.028632 + + 15 H s : 0.903295 s : 0.903295 + pz : 0.027866 p : 0.069287 + px : 0.012344 + py : 0.029076 + + 16 H s : 0.902837 s : 0.902837 + pz : 0.028454 p : 0.071408 + px : 0.013275 + py : 0.029679 + + 17 H s : 0.903214 s : 0.903214 + pz : 0.016641 p : 0.071323 + px : 0.037582 + py : 0.017100 + + + + ***************************** + * 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 6.0406 6.0000 -0.0406 3.9255 3.9255 -0.0000 + 1 C 6.0001 6.0000 -0.0001 4.0206 4.0206 0.0000 + 2 C 5.9929 6.0000 0.0071 3.8625 3.8625 0.0000 + 3 C 5.9895 6.0000 0.0105 3.8670 3.8670 -0.0000 + 4 C 5.9811 6.0000 0.0189 3.8607 3.8607 -0.0000 + 5 C 6.0030 6.0000 -0.0030 3.8817 3.8817 0.0000 + 6 C 6.0074 6.0000 -0.0074 3.9940 3.9940 -0.0000 + 7 C 6.0061 6.0000 -0.0061 3.9014 3.9014 -0.0000 + 8 H 0.9758 1.0000 0.0242 0.9725 0.9725 -0.0000 + 9 H 0.9844 1.0000 0.0156 0.9824 0.9824 -0.0000 + 10 H 1.0077 1.0000 -0.0077 0.9854 0.9854 0.0000 + 11 H 1.0087 1.0000 -0.0087 0.9934 0.9934 0.0000 + 12 H 1.0130 1.0000 -0.0130 0.9948 0.9948 -0.0000 + 13 H 1.0199 1.0000 -0.0199 0.9944 0.9944 -0.0000 + 14 H 1.0081 1.0000 -0.0081 0.9939 0.9939 -0.0000 + 15 H 1.0068 1.0000 -0.0068 0.9853 0.9853 -0.0000 + 16 H 0.9789 1.0000 0.0211 0.9839 0.9839 -0.0000 + 17 H 0.9758 1.0000 0.0242 0.9747 0.9747 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8759 B( 0-C , 3-C ) : 0.1092 B( 0-C , 8-H ) : 0.9410 +B( 0-C , 9-H ) : 0.9494 B( 1-C , 2-C ) : 1.1158 B( 1-C , 10-H ) : 0.9643 +B( 2-C , 3-C ) : 1.6643 B( 2-C , 11-H ) : 0.9714 B( 3-C , 4-C ) : 1.1022 +B( 3-C , 12-H ) : 0.9753 B( 4-C , 5-C ) : 1.6665 B( 4-C , 7-C ) : 0.1104 +B( 4-C , 13-H ) : 0.9832 B( 5-C , 6-C ) : 1.1180 B( 5-C , 14-H ) : 0.9637 +B( 6-C , 7-C ) : 1.8550 B( 6-C , 15-H ) : 0.9724 B( 7-C , 16-H ) : 0.9412 +B( 7-C , 17-H ) : 0.9432 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.814 sec +Sum of individual times .... 1.751 sec ( 96.5%) + +SCF preparation .... 0.494 sec ( 27.2%) +Fock matrix formation .... 1.097 sec ( 60.5%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.350 sec ( 31.9% of F) + XC integration .... 0.739 sec ( 67.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.229 sec ( 31.0% of XC) + Density eval. .... 0.108 sec ( 14.6% of XC) + XC-Functional eval. .... 0.048 sec ( 6.4% of XC) + XC-Potential eval. .... 0.145 sec ( 19.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.016 sec ( 0.9%) +Total Energy calculation .... 0.010 sec ( 0.5%) +Population analysis .... 0.006 sec ( 0.3%) +Orbital Transformation .... 0.012 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.056 sec ( 3.1%) +SOSCF solution .... 0.059 sec ( 3.3%) +Finished LeanSCF after 1.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.014190532 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.157389185212 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000314545 0.000027444 -0.000034355 + 2 C : 0.000240237 -0.000054089 0.000045923 + 3 C : 0.000144743 0.000045457 -0.000047392 + 4 C : 0.000022461 -0.000052849 0.000050250 + 5 C : -0.000018779 0.000073320 -0.000070049 + 6 C : -0.000149819 -0.000037799 0.000040152 + 7 C : -0.000248660 0.000047277 -0.000039167 + 8 C : -0.000302922 -0.000050342 0.000056109 + 9 H : 0.000060734 -0.000002523 0.000000888 + 10 H : 0.000069125 0.000009955 -0.000011322 + 11 H : 0.000063556 -0.000020766 0.000018357 + 12 H : 0.000028928 0.000029259 -0.000028874 + 13 H : 0.000010257 -0.000031865 0.000030384 + 14 H : -0.000008226 0.000037003 -0.000035382 + 15 H : -0.000030833 -0.000025247 0.000025065 + 16 H : -0.000063121 0.000020554 -0.000018170 + 17 H : -0.000072113 -0.000012747 0.000014092 + 18 H : -0.000060113 -0.000002042 0.000003491 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0006563425 +RMS gradient ... 0.0000893169 +MAX gradient ... 0.0003145447 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.031150969 -0.004769779 0.005367593 + 2 C : 0.019037194 -0.008785164 0.007962341 + 3 C : -0.039710781 -0.000131336 0.001134115 + 4 C : 0.041616000 -0.011696114 0.010187784 + 5 C : -0.037704332 0.019863395 -0.018145799 + 6 C : 0.032060695 -0.005047338 0.004035271 + 7 C : -0.020287665 0.018068005 -0.016859202 + 8 C : 0.003548048 -0.005359016 0.005064069 + 9 H : -0.006189533 0.003820274 -0.003517442 + 10 H : 0.000820941 -0.010468798 0.010052235 + 11 H : 0.006376542 0.011828447 -0.011534315 + 12 H : -0.003486573 -0.004214275 0.004144571 + 13 H : 0.006392218 0.010678161 -0.010430577 + 14 H : -0.003079428 -0.017912483 0.017308932 + 15 H : 0.006970049 0.005082002 -0.005060255 + 16 H : 0.000999513 -0.012927102 0.012410089 + 17 H : 0.009129261 0.010742592 -0.010567156 + 18 H : 0.014658822 0.001228529 -0.001552254 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000267324 0.0000311859 -0.0000211632 + +Norm of the Cartesian gradient ... 0.1089139567 +RMS gradient ... 0.0148213122 +MAX gradient ... 0.0416159998 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.459 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.023 sec ( 4.9%) +RI-J Coulomb gradient .... 0.131 sec ( 28.5%) +XC gradient .... 0.277 sec ( 60.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 69 +Current Energy .... -310.157389185 Eh +Current gradient norm .... 0.108913957 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.980317714 +Lowest eigenvalues of augmented Hessian: + -0.021169071 0.016137580 0.016190404 0.016992423 0.029251499 +Length of the computed step .... 0.201390212 +The final length of the internal step .... 0.201390212 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0242445325 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0869185642 RMS(Int)= 1.5130020487 + Iter 5: RMS(Cart)= 0.0000000345 RMS(Int)= 0.0000000259 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0134608715 0.0001000000 NO + MAX gradient 0.0563230516 0.0003000000 NO + RMS step 0.0242445325 0.0020000000 NO + MAX step 0.0687423466 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0364 Max(Angles) 2.68 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3232 -0.039993 0.0258 1.3490 + 2. B(C 2,C 1) 1.4509 -0.003891 0.0040 1.4549 + 3. B(C 3,C 2) 1.3233 -0.056323 0.0364 1.3597 + 4. B(C 4,C 3) 1.4579 0.003511 -0.0037 1.4543 + 5. B(C 5,C 4) 1.3295 -0.048993 0.0324 1.3619 + 6. B(C 6,C 5) 1.4575 -0.000310 0.0003 1.4578 + 7. B(C 7,C 6) 1.3373 -0.027756 0.0188 1.3562 + 8. B(H 8,C 0) 1.0898 -0.007950 0.0110 1.1008 + 9. B(H 9,C 0) 1.0822 -0.014401 0.0195 1.1016 + 10. B(H 10,C 1) 1.0802 -0.016470 0.0221 1.1023 + 11. B(H 11,C 2) 1.0944 -0.005895 0.0083 1.1027 + 12. B(H 12,C 3) 1.0819 -0.014616 0.0197 1.1016 + 13. B(H 13,C 4) 1.0680 -0.024785 0.0319 1.0999 + 14. B(H 14,C 5) 1.0939 -0.006443 0.0091 1.1030 + 15. B(H 15,C 6) 1.0770 -0.017948 0.0238 1.1009 + 16. B(H 16,C 7) 1.0817 -0.013021 0.0176 1.0993 + 17. B(H 17,C 7) 1.0810 -0.012694 0.0171 1.0980 + 18. A(C 1,C 0,H 8) 122.40 0.000621 -0.12 122.28 + 19. A(H 8,C 0,H 9) 115.12 -0.002341 0.40 115.51 + 20. A(C 1,C 0,H 9) 122.48 0.001719 -0.28 122.20 + 21. A(C 2,C 1,H 10) 119.81 0.010576 -1.56 118.25 + 22. A(C 0,C 1,C 2) 122.78 -0.007868 1.07 123.84 + 23. A(C 0,C 1,H 10) 117.42 -0.002707 0.49 117.91 + 24. A(C 1,C 2,C 3) 120.57 -0.014054 1.88 122.45 + 25. A(C 1,C 2,H 11) 119.60 0.010659 -1.53 118.07 + 26. A(C 3,C 2,H 11) 119.82 0.003394 -0.35 119.47 + 27. A(C 2,C 3,H 12) 117.43 -0.001371 0.34 117.76 + 28. A(C 2,C 3,C 4) 121.72 -0.011724 1.59 123.31 + 29. A(C 4,C 3,H 12) 120.85 0.013095 -1.93 118.92 + 30. A(C 3,C 4,C 5) 119.56 -0.017284 2.32 121.88 + 31. A(C 5,C 4,H 13) 120.22 0.004650 -0.51 119.70 + 32. A(C 3,C 4,H 13) 120.23 0.012634 -1.81 118.42 + 33. A(C 4,C 5,C 6) 122.65 -0.008375 1.15 123.80 + 34. A(C 6,C 5,H 14) 120.80 0.012092 -1.81 118.99 + 35. A(C 4,C 5,H 14) 116.54 -0.003718 0.66 117.20 + 36. A(C 5,C 6,C 7) 118.62 -0.019969 2.68 121.30 + 37. A(C 7,C 6,H 15) 123.07 0.009982 -1.29 121.78 + 38. A(C 5,C 6,H 15) 118.31 0.009987 -1.39 116.92 + 39. A(H 16,C 7,H 17) 124.40 0.013258 -2.24 122.16 + 40. A(C 6,C 7,H 17) 120.46 -0.002254 0.47 120.93 + 41. A(C 6,C 7,H 16) 115.14 -0.011003 1.76 116.90 + 42. D(H 10,C 1,C 0,H 9) -179.99 0.000005 -0.00 -180.00 + 43. D(C 2,C 1,C 0,H 9) 0.01 0.000004 -0.00 0.00 + 44. D(C 2,C 1,C 0,H 8) 180.00 -0.000001 0.00 180.00 + 45. D(H 10,C 1,C 0,H 8) -0.00 0.000000 -0.00 -0.00 + 46. D(H 11,C 2,C 1,C 0) 0.00 0.000001 -0.00 0.00 + 47. D(C 3,C 2,C 1,C 0) -180.00 0.000001 -0.00 -180.00 + 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 -0.00 -180.00 + 49. D(C 3,C 2,C 1,H 10) 0.00 0.000000 -0.00 0.00 + 50. D(H 12,C 3,C 2,H 11) -180.00 0.000002 -0.00 -180.00 + 51. D(H 12,C 3,C 2,C 1) 0.00 0.000002 -0.00 0.00 + 52. D(C 4,C 3,C 2,H 11) 0.00 0.000001 -0.00 0.00 + 53. D(C 4,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00 + 54. D(H 13,C 4,C 3,C 2) 0.00 0.000002 -0.00 -0.00 + 55. D(C 5,C 4,C 3,H 12) 0.00 0.000000 -0.00 0.00 + 56. D(C 5,C 4,C 3,C 2) -180.00 0.000002 -0.00 -180.00 + 57. D(H 13,C 4,C 3,H 12) -180.00 0.000000 -0.00 -180.00 + 58. D(H 14,C 5,C 4,H 13) -180.00 0.000002 -0.00 -180.00 + 59. D(H 14,C 5,C 4,C 3) 0.00 0.000002 -0.00 -0.00 + 60. D(C 6,C 5,C 4,H 13) 0.00 0.000001 -0.00 0.00 + 61. D(C 6,C 5,C 4,C 3) -180.00 0.000001 -0.00 -180.00 + 62. D(H 15,C 6,C 5,H 14) -180.00 -0.000001 0.00 -180.00 + 63. D(H 15,C 6,C 5,C 4) 0.00 0.000001 -0.00 0.00 + 64. D(C 7,C 6,C 5,H 14) 0.00 -0.000002 0.00 0.00 + 65. D(C 7,C 6,C 5,C 4) -180.00 -0.000000 0.00 -180.00 + 66. D(H 17,C 7,C 6,H 15) -0.00 -0.000001 0.00 -0.00 + 67. D(H 17,C 7,C 6,C 5) 180.00 0.000000 -0.00 180.00 + 68. D(H 16,C 7,C 6,H 15) 180.00 -0.000001 0.00 180.00 + 69. D(H 16,C 7,C 6,C 5) -0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.410 %) +Internal coordinates : 0.000 s ( 1.253 %) +B/P matrices and projection : 0.000 s (37.823 %) +Hessian update/contruction : 0.000 s ( 9.867 %) +Making the step : 0.000 s (29.757 %) +Converting the step to Cartesian: 0.000 s ( 3.837 %) +Storing new data : 0.000 s ( 1.801 %) +Checking convergence : 0.000 s ( 1.253 %) +Final printing : 0.000 s (12.999 %) +Total time : 0.001 s + +Time for energy+gradient : 4.644 s +Time for complete geometry iter : 5.259 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.284732 0.192279 -0.273541 + C 3.095383 -0.251193 0.183092 + C 1.811226 0.257681 -0.273746 + C 0.628299 -0.210320 0.206341 + C -0.665376 0.284547 -0.236801 + C -1.833054 -0.205621 0.264218 + C -3.151489 0.259052 -0.149267 + C -4.282682 -0.265548 0.384008 + H 5.241961 -0.211506 0.090498 + H 4.362770 0.983339 -1.036217 + H 3.099761 -1.045780 0.947110 + H 1.810202 1.052500 -1.038131 + H 0.662189 -1.004374 0.969155 + H -0.689474 1.077411 -0.998725 + H -1.760780 -0.999800 1.026168 + H -3.183834 1.052537 -0.911653 + H -4.157108 -1.054214 1.139387 + H -5.272726 0.089008 0.068114 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 8.096970 0.363354 -0.516917 + 1 C 6.0000 0 12.011 5.849425 -0.474686 0.345994 + 2 C 6.0000 0 12.011 3.422721 0.486946 -0.517305 + 3 C 6.0000 0 12.011 1.187313 -0.397447 0.389928 + 4 C 6.0000 0 12.011 -1.257379 0.537716 -0.447490 + 5 C 6.0000 0 12.011 -3.463970 -0.388567 0.499299 + 6 C 6.0000 0 12.011 -5.955452 0.489538 -0.282075 + 7 C 6.0000 0 12.011 -8.093096 -0.501812 0.725670 + 8 H 1.0000 0 1.008 9.905872 -0.399688 0.171017 + 9 H 1.0000 0 1.008 8.244441 1.858241 -1.958166 + 10 H 1.0000 0 1.008 5.857699 -1.976238 1.789779 + 11 H 1.0000 0 1.008 3.420786 1.988937 -1.961783 + 12 H 1.0000 0 1.008 1.251356 -1.897992 1.831438 + 13 H 1.0000 0 1.008 -1.302917 2.036012 -1.887317 + 14 H 1.0000 0 1.008 -3.327393 -1.889349 1.939177 + 15 H 1.0000 0 1.008 -6.016575 1.989007 -1.722775 + 16 H 1.0000 0 1.008 -7.855796 -1.992175 2.153130 + 17 H 1.0000 0 1.008 -9.964008 0.168202 0.128718 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.348974678852 0.00000000 0.00000000 + C 2 1 0 1.454892553646 123.84353634 0.00000000 + C 3 2 1 1.359714888391 122.45471856 180.00098800 + C 4 3 2 1.454257134947 123.31228729 180.00053913 + C 5 4 3 1.361894226863 121.87988349 179.99996432 + C 6 5 4 1.457793799458 123.80444808 180.00032046 + C 7 6 5 1.356165365943 121.30139229 180.00233289 + H 1 2 3 1.100842826776 122.28460880 180.00094581 + H 1 2 3 1.101608112263 122.20067098 0.00000000 + H 2 1 3 1.102320801799 117.91015209 179.99874880 + H 3 2 1 1.102734035033 118.07188941 0.00000000 + H 4 3 2 1.101615299975 117.76338400 0.00000000 + H 5 4 3 1.099882534167 118.41672186 0.00000000 + H 6 5 4 1.102956533649 117.20125715 0.00000000 + H 7 6 5 1.100861695740 116.92045525 0.00000000 + H 8 7 6 1.099254918892 116.90148395 0.00000000 + H 8 7 6 1.098037262953 120.93353136 179.99956622 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.549192704624 0.00000000 0.00000000 + C 2 1 0 2.749348480672 123.84353634 0.00000000 + C 3 2 1 2.569488759273 122.45471856 180.00098800 + C 4 3 2 2.748147713352 123.31228729 180.00053913 + C 5 4 3 2.573607112140 121.87988349 179.99996432 + C 6 5 4 2.754831040703 123.80444808 180.00032046 + C 7 6 5 2.562781133942 121.30139229 180.00233289 + H 1 2 3 2.080291459099 122.28460880 180.00094581 + H 1 2 3 2.081737639083 122.20067098 0.00000000 + H 2 1 3 2.083084427125 117.91015209 179.99874880 + H 3 2 1 2.083865324767 118.07188941 0.00000000 + H 4 3 2 2.081751221890 117.76338400 0.00000000 + H 5 4 3 2.078476769060 118.41672186 0.00000000 + H 6 5 4 2.084285786215 117.20125715 0.00000000 + H 7 6 5 2.080327116273 116.92045525 0.00000000 + H 8 7 6 2.077290748073 116.90148395 0.00000000 + H 8 7 6 2.074989711822 120.93353136 179.99956622 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 162 +Number of shells ... 78 +Maximum angular momentum ... 2 +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 ... 502 + # of shells in Aux-J ... 170 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2588 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6669 + la=0 lb=0: 855 shell pairs + la=1 lb=0: 966 shell pairs + la=1 lb=1: 291 shell pairs + la=2 lb=0: 284 shell pairs + la=2 lb=1: 166 shell pairs + la=2 lb=2: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.83 + MB left = 4089.17 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 296.352923326487 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.021e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 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 + +Total number of grid points ... 80712 +Total number of batches ... 1270 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4484 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -310.1533968955499745 0.00e+00 1.84e-03 1.54e-02 1.59e-02 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.092) - skipping pre-diagonalization + Will do a full diagonalization + 2 -310.1543400656432254 -9.43e-04 1.59e-03 1.25e-02 1.21e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -310.1550131685924612 -6.73e-04 1.13e-03 9.13e-03 8.53e-03 0.700 0.1 + 4 -310.1554699392931411 -4.57e-04 2.66e-03 2.16e-02 5.98e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -310.1565202668537609 -1.05e-03 8.50e-05 6.59e-04 4.53e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -310.1565222975701204 -2.03e-06 5.90e-05 3.93e-04 9.80e-05 0.1 + 7 -310.1565223048076518 -7.24e-09 3.84e-05 2.21e-04 1.36e-04 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15652257908283 Eh -8439.78805 eV + +Components: +Nuclear Repulsion : 296.35292332648743 Eh 8064.17302 eV +Electronic Energy : -606.50944590557026 Eh -16503.96107 eV +One Electron Energy: -1003.10032595399719 Eh -27295.74756 eV +Two Electron Energy: 396.59088004842692 Eh 10791.78649 eV + +Virial components: +Potential Energy : -616.69990436227181 Eh -16781.25754 eV +Kinetic Energy : 306.54338178318892 Eh 8341.46949 eV +Virial Ratio : 2.01178671930503 + +DFT components: +N(Alpha) : 29.000003015061 electrons +N(Beta) : 29.000003015061 electrons +N(Total) : 58.000006030122 electrons +E(X) : -44.603826662515 Eh +E(C) : -1.877858806888 Eh +E(XC) : -46.481685469403 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.2375e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2052e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.8381e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.5277e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3630e-04 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.1843e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013940801 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.170463379695 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000305080 0.000029503 -0.000036106 + 2 C : 0.000234784 -0.000050733 0.000042837 + 3 C : 0.000134753 0.000043397 -0.000045154 + 4 C : 0.000019710 -0.000052791 0.000050273 + 5 C : -0.000017646 0.000065685 -0.000062726 + 6 C : -0.000138194 -0.000038604 0.000040627 + 7 C : -0.000240832 0.000046186 -0.000038318 + 8 C : -0.000297422 -0.000044274 0.000050128 + 9 H : 0.000059485 -0.000001757 0.000000181 + 10 H : 0.000068273 0.000011235 -0.000012535 + 11 H : 0.000061876 -0.000021221 0.000018839 + 12 H : 0.000027386 0.000028946 -0.000028533 + 13 H : 0.000008344 -0.000032608 0.000031149 + 14 H : -0.000007105 0.000036171 -0.000034607 + 15 H : -0.000028175 -0.000026409 0.000026112 + 16 H : -0.000061716 0.000021099 -0.000018729 + 17 H : -0.000069275 -0.000012726 0.000013998 + 18 H : -0.000059328 -0.000001099 0.000002563 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0006352484 +RMS gradient ... 0.0000864464 +MAX gradient ... 0.0003050796 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.010175509 -0.002467668 0.002625185 + 2 C : 0.004885963 -0.004640901 0.004338798 + 3 C : -0.011878024 0.005359050 -0.004853458 + 4 C : 0.012360209 -0.008581161 0.007938716 + 5 C : -0.012646853 0.009673390 -0.008983147 + 6 C : 0.008469504 -0.007195838 0.006704977 + 7 C : -0.007775339 0.009431820 -0.008872963 + 8 C : -0.005214559 -0.005332641 0.005258667 + 9 H : 0.000773714 0.001001866 -0.000984662 + 10 H : 0.001865920 -0.000757518 0.000686031 + 11 H : 0.003421848 0.001078475 -0.001125238 + 12 H : -0.001105325 -0.000700501 0.000704373 + 13 H : 0.003280449 0.001303097 -0.001338465 + 14 H : -0.001206778 -0.001966471 0.001925012 + 15 H : 0.003752193 0.000885957 -0.000948152 + 16 H : 0.001077783 -0.001433698 0.001353179 + 17 H : 0.007466808 0.001517437 -0.001645668 + 18 H : 0.002647997 0.002825305 -0.002783185 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000278541 0.0000934719 0.0000309526 + +Norm of the Cartesian gradient ... 0.0403572268 +RMS gradient ... 0.0054919230 +MAX gradient ... 0.0126468526 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.549 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.024 sec ( 4.4%) +RI-J Coulomb gradient .... 0.114 sec ( 20.8%) +XC gradient .... 0.365 sec ( 66.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 69 +Current Energy .... -310.170463380 Eh +Current gradient norm .... 0.040357227 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.994449190 +Lowest eigenvalues of augmented Hessian: + -0.003285882 0.016137581 0.016190406 0.016992423 0.029251499 +Length of the computed step .... 0.105805219 +The final length of the internal step .... 0.105805219 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0127374515 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0450195219 RMS(Int)= 2.1394562556 + Iter 5: RMS(Cart)= 0.0000000134 RMS(Int)= 0.0000000125 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001661333 +Previously predicted energy change .... -0.011013823 +Actually observed energy change .... -0.013074194 +Ratio of predicted to observed change .... 1.187071411 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0130741945 0.0000050000 NO + RMS gradient 0.0038712900 0.0001000000 NO + MAX gradient 0.0115051689 0.0003000000 NO + RMS step 0.0127374515 0.0020000000 NO + MAX step 0.0374532379 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0123 Max(Angles) 2.15 + Max(Dihed) 0.01 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3490 -0.008164 0.0087 1.3577 + 2. B(C 2,C 1) 1.4549 0.004447 -0.0060 1.4489 + 3. B(C 3,C 2) 1.3597 -0.011505 0.0123 1.3720 + 4. B(C 4,C 3) 1.4543 0.008349 -0.0122 1.4420 + 5. B(C 5,C 4) 1.3619 -0.009535 0.0105 1.3724 + 6. B(C 6,C 5) 1.4578 0.005759 -0.0083 1.4495 + 7. B(C 7,C 6) 1.3562 -0.003380 0.0043 1.3604 + 8. B(H 8,C 0) 1.1008 -0.000020 0.0006 1.1014 + 9. B(H 9,C 0) 1.1016 -0.000888 0.0026 1.1042 + 10. B(H 10,C 1) 1.1023 -0.001543 0.0040 1.1063 + 11. B(H 11,C 2) 1.1027 -0.000993 0.0024 1.1051 + 12. B(H 12,C 3) 1.1016 -0.001765 0.0043 1.1059 + 13. B(H 13,C 4) 1.0999 -0.002724 0.0065 1.1064 + 14. B(H 14,C 5) 1.1030 -0.001047 0.0025 1.1055 + 15. B(H 15,C 6) 1.1009 -0.002001 0.0049 1.1058 + 16. B(H 16,C 7) 1.0993 -0.001368 0.0034 1.1027 + 17. B(H 17,C 7) 1.0980 -0.000674 0.0021 1.1001 + 18. A(C 1,C 0,H 8) 122.28 0.000880 -0.23 122.06 + 19. A(H 8,C 0,H 9) 115.51 -0.002453 0.60 116.12 + 20. A(C 1,C 0,H 9) 122.20 0.001573 -0.38 121.82 + 21. A(C 2,C 1,H 10) 118.25 0.005139 -1.15 117.10 + 22. A(C 0,C 1,C 2) 123.84 -0.003136 0.65 124.50 + 23. A(C 0,C 1,H 10) 117.91 -0.002003 0.49 118.40 + 24. A(C 1,C 2,C 3) 122.45 -0.006020 1.22 123.67 + 25. A(C 1,C 2,H 11) 118.07 0.004162 -0.91 117.16 + 26. A(C 3,C 2,H 11) 119.47 0.001857 -0.31 119.16 + 27. A(C 2,C 3,H 12) 117.76 -0.001114 0.33 118.09 + 28. A(C 2,C 3,C 4) 123.31 -0.004718 0.98 124.29 + 29. A(C 4,C 3,H 12) 118.92 0.005832 -1.30 117.62 + 30. A(C 3,C 4,C 5) 121.88 -0.008135 1.64 123.52 + 31. A(C 5,C 4,H 13) 119.70 0.002751 -0.48 119.22 + 32. A(C 3,C 4,H 13) 118.42 0.005384 -1.16 117.26 + 33. A(C 4,C 5,C 6) 123.80 -0.002905 0.62 124.43 + 34. A(C 6,C 5,H 14) 118.99 0.005443 -1.24 117.75 + 35. A(C 4,C 5,H 14) 117.20 -0.002538 0.62 117.82 + 36. A(C 5,C 6,C 7) 121.30 -0.009837 1.97 123.28 + 37. A(C 7,C 6,H 15) 121.78 0.005980 -1.18 120.60 + 38. A(C 5,C 6,H 15) 116.92 0.003858 -0.80 116.12 + 39. A(H 16,C 7,H 17) 122.16 0.008580 -2.15 120.02 + 40. A(C 6,C 7,H 17) 120.93 -0.001218 0.41 121.34 + 41. A(C 6,C 7,H 16) 116.90 -0.007362 1.74 118.64 + 42. D(H 10,C 1,C 0,H 9) -180.00 0.000003 -0.00 -180.00 + 43. D(C 2,C 1,C 0,H 9) 0.00 0.000003 -0.00 -0.00 + 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) -0.00 0.000000 0.00 -0.00 + 46. D(H 11,C 2,C 1,C 0) 0.00 0.000001 -0.00 -0.00 + 47. D(C 3,C 2,C 1,C 0) -180.00 0.000001 -0.00 -180.00 + 48. D(H 11,C 2,C 1,H 10) -180.00 0.000001 -0.00 -180.00 + 49. D(C 3,C 2,C 1,H 10) 0.00 0.000001 -0.00 -0.00 + 50. D(H 12,C 3,C 2,H 11) 180.00 0.000001 -0.00 180.00 + 51. D(H 12,C 3,C 2,C 1) 0.00 0.000001 -0.00 -0.00 + 52. D(C 4,C 3,C 2,H 11) 0.00 0.000001 -0.00 -0.00 + 53. D(C 4,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00 + 54. D(H 13,C 4,C 3,C 2) -0.00 0.000001 -0.00 -0.00 + 55. D(C 5,C 4,C 3,H 12) 0.00 0.000002 -0.01 -0.01 + 56. D(C 5,C 4,C 3,C 2) 180.00 0.000002 -0.01 179.99 + 57. D(H 13,C 4,C 3,H 12) -180.00 0.000001 -0.00 -180.00 + 58. D(H 14,C 5,C 4,H 13) 180.00 0.000002 -0.00 180.00 + 59. D(H 14,C 5,C 4,C 3) -0.00 0.000002 -0.00 -0.00 + 60. D(C 6,C 5,C 4,H 13) 0.00 0.000002 -0.00 -0.00 + 61. D(C 6,C 5,C 4,C 3) -180.00 0.000001 -0.00 -180.00 + 62. D(H 15,C 6,C 5,H 14) -180.00 0.000002 -0.01 -180.00 + 63. D(H 15,C 6,C 5,C 4) 0.00 0.000002 -0.01 -0.01 + 64. D(C 7,C 6,C 5,H 14) 0.00 0.000002 -0.01 -0.00 + 65. D(C 7,C 6,C 5,C 4) -180.00 0.000002 -0.01 -180.01 + 66. D(H 17,C 7,C 6,H 15) -0.00 -0.000000 0.00 -0.00 + 67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00 + 68. D(H 16,C 7,C 6,H 15) 180.00 0.000003 -0.01 179.99 + 69. D(H 16,C 7,C 6,C 5) 0.00 0.000003 -0.00 -0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.452 %) +Internal coordinates : 0.000 s ( 0.479 %) +B/P matrices and projection : 0.003 s (69.848 %) +Hessian update/contruction : 0.000 s ( 7.099 %) +Making the step : 0.000 s (12.231 %) +Converting the step to Cartesian: 0.000 s ( 1.489 %) +Storing new data : 0.000 s ( 0.744 %) +Checking convergence : 0.000 s ( 0.718 %) +Final printing : 0.000 s ( 6.940 %) +Total time : 0.004 s + +Time for energy+gradient : 4.228 s +Time for complete geometry iter : 4.749 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.314366 0.212123 -0.293502 + C 3.121616 -0.239930 0.171657 + C 1.830712 0.250229 -0.267068 + C 0.634896 -0.219139 0.214794 + C -0.656855 0.258859 -0.212176 + C -1.843877 -0.222374 0.280703 + C -3.152362 0.243390 -0.134055 + C -4.315072 -0.250830 0.370509 + H 5.273565 -0.189987 0.068935 + H 4.378007 1.005784 -1.058617 + H 3.123845 -1.037258 0.938582 + H 1.827221 1.046696 -1.033141 + H 0.659068 -1.016298 0.980959 + H -0.673986 1.056402 -0.978784 + H -1.799709 -1.019118 1.045747 + H -3.165113 1.040576 -0.900230 + H -4.264681 -1.045574 1.133259 + H -5.291642 0.126451 0.032440 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 8.152970 0.400855 -0.554639 + 1 C 6.0000 0 12.011 5.899000 -0.453402 0.324385 + 2 C 6.0000 0 12.011 3.459543 0.472864 -0.504685 + 3 C 6.0000 0 12.011 1.199780 -0.414114 0.405902 + 4 C 6.0000 0 12.011 -1.241276 0.489172 -0.400955 + 5 C 6.0000 0 12.011 -3.484422 -0.420227 0.530451 + 6 C 6.0000 0 12.011 -5.957100 0.459940 -0.253328 + 7 C 6.0000 0 12.011 -8.154304 -0.474000 0.700160 + 8 H 1.0000 0 1.008 9.965594 -0.359024 0.130268 + 9 H 1.0000 0 1.008 8.273233 1.900656 -2.000497 + 10 H 1.0000 0 1.008 5.903211 -1.960134 1.773663 + 11 H 1.0000 0 1.008 3.452947 1.977968 -1.952353 + 12 H 1.0000 0 1.008 1.245459 -1.920525 1.853744 + 13 H 1.0000 0 1.008 -1.273649 1.996311 -1.849633 + 14 H 1.0000 0 1.008 -3.400957 -1.925854 1.976175 + 15 H 1.0000 0 1.008 -5.981197 1.966403 -1.701188 + 16 H 1.0000 0 1.008 -8.059079 -1.975848 2.141549 + 17 H 1.0000 0 1.008 -9.999754 0.238958 0.061302 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.357710374552 0.00000000 0.00000000 + C 2 1 0 1.448851339003 124.49580620 0.00000000 + C 3 2 1 1.372032252335 123.67418394 179.99884664 + C 4 3 2 1.442014477920 124.28832437 179.99877792 + C 5 4 3 1.372419777792 123.51920874 179.99378957 + C 6 5 4 1.449514895723 124.42516273 179.99922704 + C 7 6 5 1.360416557300 123.27513969 179.99319094 + H 1 2 3 1.101415879384 122.05760561 180.00064952 + H 1 2 3 1.104240911590 121.82484035 0.00000000 + H 2 1 3 1.106305280784 118.40484643 179.99904974 + H 3 2 1 1.105097035688 117.16491538 0.00000000 + H 4 3 2 1.105917930629 118.08924878 0.00000000 + H 5 4 3 1.106370959612 117.25723727 0.00000000 + H 6 5 4 1.105460933192 117.82065237 0.00000000 + H 7 6 5 1.105753782117 116.12490157 0.00000000 + H 8 7 6 1.102698767412 118.64108953 0.00000000 + H 8 7 6 1.100145326465 121.33983834 179.99990950 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.565700777088 0.00000000 0.00000000 + C 2 1 0 2.737932239481 124.49580620 0.00000000 + C 3 2 1 2.592765203820 123.67418394 179.99884664 + C 4 3 2 2.725012444418 124.28832437 179.99877792 + C 5 4 3 2.593497520805 123.51920874 179.99378957 + C 6 5 4 2.739186179955 124.42516273 179.99922704 + C 7 6 5 2.570814721348 123.27513969 179.99319094 + H 1 2 3 2.081374371587 122.05760561 180.00064952 + H 1 2 3 2.086712908777 121.82484035 0.00000000 + H 2 1 3 2.090614001193 118.40484643 179.99904974 + H 3 2 1 2.088330748858 117.16491538 0.00000000 + H 4 3 2 2.089882015482 118.08924878 0.00000000 + H 5 4 3 2.090738116190 117.25723727 0.00000000 + H 6 5 4 2.089018415483 117.82065237 0.00000000 + H 7 6 5 2.089571819749 116.12490157 0.00000000 + H 8 7 6 2.083798678622 118.64108953 0.00000000 + H 8 7 6 2.078973374531 121.33983834 179.99990950 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 162 +Number of shells ... 78 +Maximum angular momentum ... 2 +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 ... 502 + # of shells in Aux-J ... 170 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2576 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6649 + la=0 lb=0: 849 shell pairs + la=1 lb=0: 962 shell pairs + la=1 lb=1: 289 shell pairs + la=2 lb=0: 284 shell pairs + la=2 lb=1: 166 shell pairs + la=2 lb=2: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.82 + MB left = 4089.18 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.239957083198 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.041e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 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 + +Total number of grid points ... 80726 +Total number of batches ... 1271 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4485 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -310.1575207320018990 0.00e+00 6.53e-04 5.06e-03 1.27e-02 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.088) - skipping pre-diagonalization + Will do a full diagonalization + 2 -310.1578510315929407 -3.30e-04 6.07e-04 4.72e-03 9.72e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -310.1581000946489439 -2.49e-04 4.38e-04 3.34e-03 6.85e-03 0.700 0.1 + 4 -310.1582727813306519 -1.73e-04 1.04e-03 7.84e-03 4.81e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -310.1586743853963526 -4.02e-04 2.74e-05 1.67e-04 1.03e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -310.1586746764726286 -2.91e-07 3.07e-05 1.63e-04 7.68e-05 0.1 + 7 -310.1586747493947769 -7.29e-08 2.19e-05 1.20e-04 5.93e-05 0.1 + 8 -310.1586747532817299 -3.89e-09 1.75e-05 9.52e-05 7.06e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15867480085103 Eh -8439.84661 eV + +Components: +Nuclear Repulsion : 295.23995708319774 Eh 8033.88767 eV +Electronic Energy : -605.39863188404865 Eh -16473.73428 eV +One Electron Energy: -1000.85686343438374 Eh -27234.69984 eV +Two Electron Energy: 395.45823155033503 Eh 10760.96556 eV + +Virial components: +Potential Energy : -616.59801314103458 Eh -16778.48494 eV +Kinetic Energy : 306.43933834018355 Eh 8338.63832 eV +Virial Ratio : 2.01213726827898 + +DFT components: +N(Alpha) : 29.000014234179 electrons +N(Beta) : 29.000014234179 electrons +N(Total) : 58.000028468358 electrons +E(X) : -44.580959919737 Eh +E(C) : -1.876378883473 Eh +E(XC) : -46.457338803210 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.8870e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.5199e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7460e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0297e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.0647e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3235e-04 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013869110 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.172543911051 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000301329 0.000031619 -0.000038070 + 2 C : 0.000234623 -0.000048291 0.000040497 + 3 C : 0.000131073 0.000042106 -0.000043824 + 4 C : 0.000020055 -0.000053389 0.000050860 + 5 C : -0.000019072 0.000060250 -0.000057440 + 6 C : -0.000132990 -0.000039536 0.000041406 + 7 C : -0.000237956 0.000045765 -0.000037973 + 8 C : -0.000297330 -0.000039491 0.000045490 + 9 H : 0.000059112 -0.000001233 -0.000000316 + 10 H : 0.000067867 0.000011774 -0.000013050 + 11 H : 0.000061541 -0.000020828 0.000018474 + 12 H : 0.000027330 0.000028330 -0.000027946 + 13 H : 0.000007409 -0.000032769 0.000031337 + 14 H : -0.000006726 0.000034685 -0.000033183 + 15 H : -0.000027597 -0.000026997 0.000026664 + 16 H : -0.000061415 0.000020696 -0.000018342 + 17 H : -0.000068200 -0.000012427 0.000013672 + 18 H : -0.000059052 -0.000000262 0.000001744 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Norm of the Dispersion gradient ... 0.0006280257 +RMS gradient ... 0.0000854635 +MAX gradient ... 0.0003013291 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001656786 -0.000743349 0.000755206 + 2 C : -0.000745569 -0.001899060 0.001845737 + 3 C : -0.001270115 0.003389026 -0.003228274 + 4 C : 0.000241296 -0.003662300 0.003516637 + 5 C : -0.001284378 0.003432580 -0.003267368 + 6 C : -0.000497280 -0.003628548 0.003503831 + 7 C : -0.001517753 0.003511723 -0.003336033 + 8 C : -0.006332516 -0.003119725 0.003164874 + 9 H : 0.001158760 0.000521611 -0.000533016 + 10 H : 0.001436088 0.000599445 -0.000611403 + 11 H : 0.001320958 -0.000530286 0.000473961 + 12 H : 0.000207644 0.000010090 -0.000013169 + 13 H : 0.000981349 -0.000302129 0.000262780 + 14 H : 0.000252797 0.000571915 -0.000554534 + 15 H : 0.001382131 -0.000027256 -0.000012949 + 16 H : 0.001366170 0.000394932 -0.000413582 + 17 H : 0.004318523 -0.000263024 0.000139403 + 18 H : 0.000638681 0.001744355 -0.001692097 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000393431 0.0001404621 0.0000769393 + +Norm of the Cartesian gradient ... 0.0153027821 +RMS gradient ... 0.0020824449 +MAX gradient ... 0.0063325162 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.570 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.029 sec ( 5.0%) +RI-J Coulomb gradient .... 0.132 sec ( 23.2%) +XC gradient .... 0.369 sec ( 64.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 69 +Current Energy .... -310.172543911 Eh +Current gradient norm .... 0.015302782 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998430737 +Lowest eigenvalues of augmented Hessian: + -0.000609811 0.016137584 0.016190407 0.016992424 0.029251499 +Length of the computed step .... 0.056088587 +The final length of the internal step .... 0.056088587 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0067522724 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0241441076 RMS(Int)= 0.7564324245 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000305865 +Previously predicted energy change .... -0.001661333 +Actually observed energy change .... -0.002080531 +Ratio of predicted to observed change .... 1.252326218 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0020805314 0.0000050000 NO + RMS gradient 0.0014226529 0.0001000000 NO + MAX gradient 0.0046877966 0.0003000000 NO + RMS step 0.0067522724 0.0020000000 NO + MAX step 0.0260494776 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0062 Max(Angles) 1.49 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3577 0.001081 0.0011 1.3588 + 2. B(C 2,C 1) 1.4489 0.002631 -0.0044 1.4445 + 3. B(C 3,C 2) 1.3720 0.001310 0.0018 1.3738 + 4. B(C 4,C 3) 1.4420 0.003102 -0.0062 1.4358 + 5. B(C 5,C 4) 1.3724 0.001524 0.0012 1.3736 + 6. B(C 6,C 5) 1.4495 0.002722 -0.0050 1.4445 + 7. B(C 7,C 6) 1.3604 0.002366 -0.0010 1.3594 + 8. B(H 8,C 0) 1.1014 0.000644 -0.0008 1.1006 + 9. B(H 9,C 0) 1.1042 0.000936 -0.0007 1.1035 + 10. B(H 10,C 1) 1.1063 0.000715 -0.0000 1.1063 + 11. B(H 11,C 2) 1.1051 0.000015 0.0006 1.1057 + 12. B(H 12,C 3) 1.1059 0.000422 0.0005 1.1064 + 13. B(H 13,C 4) 1.1064 0.000793 0.0006 1.1069 + 14. B(H 14,C 5) 1.1055 0.000065 0.0005 1.1060 + 15. B(H 15,C 6) 1.1058 0.000557 0.0005 1.1062 + 16. B(H 16,C 7) 1.1027 0.000482 0.0002 1.1029 + 17. B(H 17,C 7) 1.1001 0.000552 -0.0001 1.1000 + 18. A(C 1,C 0,H 8) 122.06 0.000725 -0.22 121.84 + 19. A(H 8,C 0,H 9) 116.12 -0.001808 0.53 116.65 + 20. A(C 1,C 0,H 9) 121.82 0.001083 -0.31 121.51 + 21. A(C 2,C 1,H 10) 117.10 0.001739 -0.57 116.52 + 22. A(C 0,C 1,C 2) 124.50 -0.000720 0.26 124.76 + 23. A(C 0,C 1,H 10) 118.40 -0.001019 0.31 118.72 + 24. A(C 1,C 2,C 3) 123.67 -0.001847 0.57 124.25 + 25. A(C 1,C 2,H 11) 117.16 0.000706 -0.30 116.86 + 26. A(C 3,C 2,H 11) 119.16 0.001141 -0.27 118.89 + 27. A(C 2,C 3,H 12) 118.09 -0.000455 0.17 118.26 + 28. A(C 2,C 3,C 4) 124.29 -0.001121 0.40 124.69 + 29. A(C 4,C 3,H 12) 117.62 0.001576 -0.57 117.05 + 30. A(C 3,C 4,C 5) 123.52 -0.002908 0.84 124.36 + 31. A(C 5,C 4,H 13) 119.22 0.001732 -0.41 118.82 + 32. A(C 3,C 4,H 13) 117.26 0.001176 -0.44 116.82 + 33. A(C 4,C 5,C 6) 124.43 -0.000195 0.16 124.59 + 34. A(C 6,C 5,H 14) 117.75 0.001539 -0.56 117.19 + 35. A(C 4,C 5,H 14) 117.82 -0.001344 0.40 118.22 + 36. A(C 5,C 6,C 7) 123.28 -0.003753 1.06 124.33 + 37. A(C 7,C 6,H 15) 120.60 0.003312 -0.85 119.75 + 38. A(C 5,C 6,H 15) 116.12 0.000442 -0.20 115.92 + 39. A(H 16,C 7,H 17) 120.02 0.004688 -1.49 118.53 + 40. A(C 6,C 7,H 17) 121.34 -0.000413 0.23 121.57 + 41. A(C 6,C 7,H 16) 118.64 -0.004275 1.26 119.90 + 42. D(H 10,C 1,C 0,H 9) 180.00 0.000000 -0.00 180.00 + 43. D(C 2,C 1,C 0,H 9) -0.00 0.000000 -0.00 -0.00 + 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) -0.00 -0.000000 0.00 -0.00 + 46. D(H 11,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 + 47. D(C 3,C 2,C 1,C 0) 180.00 -0.000001 0.00 180.00 + 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 0.00 -180.00 + 49. D(C 3,C 2,C 1,H 10) -0.00 -0.000000 0.00 0.00 + 50. D(H 12,C 3,C 2,H 11) 180.00 -0.000001 0.00 180.00 + 51. D(H 12,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00 + 52. D(C 4,C 3,C 2,H 11) -0.00 -0.000000 0.00 -0.00 + 53. D(C 4,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00 + 54. D(H 13,C 4,C 3,C 2) -0.00 -0.000000 0.00 -0.00 + 55. D(C 5,C 4,C 3,H 12) -0.01 -0.000000 0.00 -0.00 + 56. D(C 5,C 4,C 3,C 2) 179.99 -0.000000 0.00 180.00 + 57. D(H 13,C 4,C 3,H 12) 180.00 -0.000000 0.00 180.00 + 58. D(H 14,C 5,C 4,H 13) 180.00 -0.000001 0.00 180.00 + 59. D(H 14,C 5,C 4,C 3) -0.00 -0.000001 0.00 -0.00 + 60. D(C 6,C 5,C 4,H 13) -0.00 -0.000000 0.00 -0.00 + 61. D(C 6,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 + 62. D(H 15,C 6,C 5,H 14) 180.00 0.000001 -0.00 179.99 + 63. D(H 15,C 6,C 5,C 4) -0.01 0.000000 -0.00 -0.01 + 64. D(C 7,C 6,C 5,H 14) -0.00 0.000000 -0.00 -0.01 + 65. D(C 7,C 6,C 5,C 4) 179.99 -0.000000 -0.00 179.99 + 66. D(H 17,C 7,C 6,H 15) -0.00 0.000000 -0.00 -0.00 + 67. D(H 17,C 7,C 6,C 5) 180.00 0.000001 -0.00 180.00 + 68. D(H 16,C 7,C 6,H 15) 179.99 -0.000002 0.00 180.00 + 69. D(H 16,C 7,C 6,C 5) -0.00 -0.000002 0.00 -0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.957 %) +Internal coordinates : 0.000 s ( 0.656 %) +B/P matrices and projection : 0.003 s (72.155 %) +Hessian update/contruction : 0.000 s ( 6.482 %) +Making the step : 0.000 s (13.293 %) +Converting the step to Cartesian: 0.000 s ( 0.985 %) +Storing new data : 0.000 s ( 0.520 %) +Checking convergence : 0.000 s ( 0.520 %) +Final printing : 0.000 s ( 4.431 %) +Total time : 0.004 s + +Time for energy+gradient : 4.074 s +Time for complete geometry iter : 4.714 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.320742 0.223942 -0.304987 + C 3.131095 -0.233942 0.165636 + C 1.837038 0.244724 -0.261958 + C 0.640283 -0.226027 0.221247 + C -0.650874 0.242689 -0.196815 + C -1.843599 -0.232986 0.290895 + C -3.145069 0.234898 -0.126088 + C -4.322486 -0.239822 0.360105 + H 5.280595 -0.176178 0.055527 + H 4.371390 1.017731 -1.069867 + H 3.134244 -1.031275 0.932499 + H 1.827377 1.041664 -1.028317 + H 0.662181 -1.023526 0.987802 + H -0.668256 1.040628 -0.963821 + H -1.814663 -1.030245 1.056881 + H -3.149444 1.032364 -0.892724 + H -4.321129 -1.034859 1.124449 + H -5.289427 0.150222 0.009546 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 8.165020 0.423189 -0.576341 + 1 C 6.0000 0 12.011 5.916912 -0.442087 0.313007 + 2 C 6.0000 0 12.011 3.471499 0.462461 -0.495028 + 3 C 6.0000 0 12.011 1.209960 -0.427130 0.418095 + 4 C 6.0000 0 12.011 -1.229974 0.458615 -0.371926 + 5 C 6.0000 0 12.011 -3.483898 -0.440280 0.549712 + 6 C 6.0000 0 12.011 -5.943319 0.443893 -0.238271 + 7 C 6.0000 0 12.011 -8.168315 -0.453198 0.680500 + 8 H 1.0000 0 1.008 9.978878 -0.332928 0.104930 + 9 H 1.0000 0 1.008 8.260729 1.923233 -2.021756 + 10 H 1.0000 0 1.008 5.922863 -1.948828 1.762168 + 11 H 1.0000 0 1.008 3.453242 1.968460 -1.943237 + 12 H 1.0000 0 1.008 1.251341 -1.934183 1.866674 + 13 H 1.0000 0 1.008 -1.262822 1.966501 -1.821357 + 14 H 1.0000 0 1.008 -3.429217 -1.946882 1.997216 + 15 H 1.0000 0 1.008 -5.951586 1.950885 -1.687003 + 16 H 1.0000 0 1.008 -8.165751 -1.955601 2.124901 + 17 H 1.0000 0 1.008 -9.995568 0.283878 0.018039 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.358824701165 0.00000000 0.00000000 + C 2 1 0 1.444486177583 124.75960864 0.00000000 + C 3 2 1 1.373795906068 124.24561323 180.00090271 + C 4 3 2 1.435812525457 124.68693520 179.99877688 + C 5 4 3 1.373579225393 124.36191830 179.99532595 + C 6 5 4 1.444511451726 124.58880734 179.99940872 + C 7 6 5 1.359431557713 124.33252195 179.99225824 + H 1 2 3 1.100628344981 121.84133761 180.00030842 + H 1 2 3 1.103498152532 121.50986813 0.00000000 + H 2 1 3 1.106267813563 118.71561034 179.99958849 + H 3 2 1 1.105673194823 116.86236639 0.00000000 + H 4 3 2 1.106385926493 118.25848057 0.00000000 + H 5 4 3 1.106935986456 116.82028395 0.00000000 + H 6 5 4 1.105981557847 118.21820311 0.00000000 + H 7 6 5 1.106210409078 115.92029202 0.00000000 + H 8 7 6 1.102863476153 119.90330641 0.00000000 + H 8 7 6 1.099999994872 121.57014665 179.99853931 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.567806549209 0.00000000 0.00000000 + C 2 1 0 2.729683279866 124.75960864 0.00000000 + C 3 2 1 2.596098026371 124.24561323 180.00090271 + C 4 3 2 2.713292452768 124.68693520 179.99877688 + C 5 4 3 2.595688559237 124.36191830 179.99532595 + C 6 5 4 2.729731041076 124.58880734 179.99940872 + C 7 6 5 2.568953341888 124.33252195 179.99225824 + H 1 2 3 2.079886147244 121.84133761 180.00030842 + H 1 2 3 2.085309297573 121.50986813 0.00000000 + H 2 1 3 2.090543198405 118.71561034 179.99958849 + H 3 2 1 2.089419531833 116.86236639 0.00000000 + H 4 3 2 2.090766399496 118.25848057 0.00000000 + H 5 4 3 2.091805862184 116.82028395 0.00000000 + H 6 5 4 2.090002253498 118.21820311 0.00000000 + H 7 6 5 2.090434719651 115.92029202 0.00000000 + H 8 7 6 2.084109933034 119.90330641 0.00000000 + H 8 7 6 2.078698737622 121.57014665 179.99853931 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 162 +Number of shells ... 78 +Maximum angular momentum ... 2 +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 ... 502 + # of shells in Aux-J ... 170 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2576 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6653 + la=0 lb=0: 849 shell pairs + la=1 lb=0: 962 shell pairs + la=1 lb=1: 289 shell pairs + la=2 lb=0: 284 shell pairs + la=2 lb=1: 166 shell pairs + la=2 lb=2: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.82 + MB left = 4089.18 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.213765965664 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.032e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.003 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 + +Total number of grid points ... 80729 +Total number of batches ... 1269 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4485 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 9.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -310.1587027141539465 0.00e+00 2.91e-04 3.19e-03 7.77e-03 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization + Will do a full diagonalization + 2 -310.1588067897326937 -1.04e-04 2.79e-04 2.99e-03 5.94e-03 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -310.1588848277497164 -7.80e-05 2.02e-04 2.13e-03 4.19e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -310.1589392381266634 -5.44e-05 4.76e-04 4.98e-03 2.94e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 5 -310.1590664693458166 -1.27e-04 2.83e-05 1.33e-04 6.18e-05 0.1 + 6 -310.1590664179468604 5.14e-08 1.86e-05 1.11e-04 8.09e-05 0.1 + 7 -310.1590665207684197 -1.03e-07 1.51e-05 8.97e-05 3.37e-05 0.1 + 8 -310.1590665138095346 6.96e-09 8.76e-06 5.36e-05 2.39e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15906654212517 Eh -8439.85727 eV + +Components: +Nuclear Repulsion : 295.21376596566370 Eh 8033.17497 eV +Electronic Energy : -605.37283250778887 Eh -16473.03225 eV +One Electron Energy: -1000.78783118356330 Eh -27232.82138 eV +Two Electron Energy: 395.41499867577443 Eh 10759.78913 eV + +Virial components: +Potential Energy : -616.61377122692329 Eh -16778.91374 eV +Kinetic Energy : 306.45470468479817 Eh 8339.05646 eV +Virial Ratio : 2.01208779568627 + +DFT components: +N(Alpha) : 29.000021826009 electrons +N(Beta) : 29.000021826009 electrons +N(Total) : 58.000043652018 electrons +E(X) : -44.584878511231 Eh +E(C) : -1.876592008976 Eh +E(XC) : -46.461470520207 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.9589e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.3641e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.7626e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9394e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3932e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.4939e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013857034 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.172923576557 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000300144 0.000033202 -0.000039556 + 2 C : 0.000235298 -0.000046885 0.000039125 + 3 C : 0.000130282 0.000041458 -0.000043184 + 4 C : 0.000020571 -0.000054229 0.000051649 + 5 C : -0.000020222 0.000057131 -0.000054418 + 6 C : -0.000131154 -0.000040367 0.000042161 + 7 C : -0.000236730 0.000045738 -0.000037977 + 8 C : -0.000298491 -0.000036500 0.000042647 + 9 H : 0.000059037 -0.000000910 -0.000000623 + 10 H : 0.000067716 0.000012034 -0.000013294 + 11 H : 0.000061529 -0.000020446 0.000018106 + 12 H : 0.000027460 0.000027948 -0.000027582 + 13 H : 0.000007070 -0.000032921 0.000031490 + 14 H : -0.000006751 0.000033734 -0.000032270 + 15 H : -0.000027465 -0.000027402 0.000027052 + 16 H : -0.000061450 0.000020348 -0.000018006 + 17 H : -0.000067842 -0.000012221 0.000013464 + 18 H : -0.000059004 0.000000287 0.000001216 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0006262910 +RMS gradient ... 0.0000852274 +MAX gradient ... 0.0003001438 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000459434 -0.000091590 0.000076248 + 2 C : -0.001926564 -0.000195556 0.000235671 + 3 C : 0.001858145 0.001079039 -0.001084783 + 4 C : -0.002914064 -0.000636180 0.000685190 + 5 C : 0.002068386 0.000242023 -0.000283553 + 6 C : -0.002565770 -0.000783631 0.000819705 + 7 C : 0.000492498 0.000289220 -0.000289015 + 8 C : -0.004007325 -0.001220664 0.001277143 + 9 H : 0.000573582 0.000324408 -0.000328398 + 10 H : 0.000787453 0.000355298 -0.000360782 + 11 H : 0.000303134 -0.000386111 0.000360427 + 12 H : 0.000532915 0.000060090 -0.000069237 + 13 H : 0.000016408 -0.000305719 0.000290720 + 14 H : 0.000628211 0.000572507 -0.000564107 + 15 H : 0.000286255 -0.000123331 0.000107949 + 16 H : 0.001080916 0.000367148 -0.000377326 + 17 H : 0.002059055 -0.000281338 0.000214768 + 18 H : 0.000267332 0.000734386 -0.000710623 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000468935 0.0001532771 0.0000881825 + +Norm of the Cartesian gradient ... 0.0078359548 +RMS gradient ... 0.0010663384 +MAX gradient ... 0.0040073247 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.391 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.015 sec ( 3.9%) +RI-J Coulomb gradient .... 0.104 sec ( 26.7%) +XC gradient .... 0.234 sec ( 59.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 69 +Current Energy .... -310.172923577 Eh +Current gradient norm .... 0.007835955 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.450 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999655118 +Lowest eigenvalues of augmented Hessian: + -0.000131064 0.016137580 0.016190411 0.016992420 0.029251499 +Length of the computed step .... 0.026270138 +The final length of the internal step .... 0.026270138 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0031625529 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0114717152 RMS(Int)= 0.7564074204 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000065577 +Previously predicted energy change .... -0.000305865 +Actually observed energy change .... -0.000379666 +Ratio of predicted to observed change .... 1.241285074 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003796655 0.0000050000 NO + RMS gradient 0.0008048675 0.0001000000 NO + MAX gradient 0.0030544760 0.0003000000 NO + RMS step 0.0031625529 0.0020000000 NO + MAX step 0.0141174294 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.81 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3588 0.002002 -0.0010 1.3578 + 2. B(C 2,C 1) 1.4445 0.000173 -0.0010 1.4435 + 3. B(C 3,C 2) 1.3738 0.003054 -0.0016 1.3722 + 4. B(C 4,C 3) 1.4358 -0.000397 -0.0007 1.4351 + 5. B(C 5,C 4) 1.3736 0.002791 -0.0016 1.3720 + 6. B(C 6,C 5) 1.4445 0.000032 -0.0010 1.4436 + 7. B(C 7,C 6) 1.3594 0.002001 -0.0016 1.3578 + 8. B(H 8,C 0) 1.1006 0.000276 -0.0005 1.1002 + 9. B(H 9,C 0) 1.1035 0.000540 -0.0008 1.1027 + 10. B(H 10,C 1) 1.1063 0.000530 -0.0006 1.1057 + 11. B(H 11,C 2) 1.1057 0.000086 0.0001 1.1058 + 12. B(H 12,C 3) 1.1064 0.000422 -0.0003 1.1061 + 13. B(H 13,C 4) 1.1069 0.000794 -0.0007 1.1062 + 14. B(H 14,C 5) 1.1060 0.000170 -0.0001 1.1059 + 15. B(H 15,C 6) 1.1062 0.000523 -0.0004 1.1058 + 16. B(H 16,C 7) 1.1029 0.000352 -0.0003 1.1026 + 17. B(H 17,C 7) 1.1000 0.000253 -0.0002 1.0998 + 18. A(C 1,C 0,H 8) 121.84 0.000413 -0.14 121.70 + 19. A(H 8,C 0,H 9) 116.65 -0.001003 0.34 116.98 + 20. A(C 1,C 0,H 9) 121.51 0.000590 -0.20 121.31 + 21. A(C 2,C 1,H 10) 116.52 0.000239 -0.19 116.34 + 22. A(C 0,C 1,C 2) 124.76 0.000151 0.04 124.80 + 23. A(C 0,C 1,H 10) 118.72 -0.000390 0.14 118.86 + 24. A(C 1,C 2,C 3) 124.25 -0.000142 0.16 124.41 + 25. A(C 1,C 2,H 11) 116.86 -0.000487 0.02 116.88 + 26. A(C 3,C 2,H 11) 118.89 0.000630 -0.18 118.71 + 27. A(C 2,C 3,H 12) 118.26 -0.000136 0.06 118.32 + 28. A(C 2,C 3,C 4) 124.69 0.000256 0.06 124.74 + 29. A(C 4,C 3,H 12) 117.05 -0.000120 -0.12 116.94 + 30. A(C 3,C 4,C 5) 124.36 -0.000502 0.28 124.65 + 31. A(C 5,C 4,H 13) 118.82 0.000922 -0.26 118.56 + 32. A(C 3,C 4,H 13) 116.82 -0.000420 -0.02 116.80 + 33. A(C 4,C 5,C 6) 124.59 0.000629 -0.06 124.53 + 34. A(C 6,C 5,H 14) 117.19 -0.000021 -0.14 117.05 + 35. A(C 4,C 5,H 14) 118.22 -0.000609 0.20 118.42 + 36. A(C 5,C 6,C 7) 124.33 -0.000856 0.39 124.73 + 37. A(C 7,C 6,H 15) 119.75 0.001561 -0.49 119.26 + 38. A(C 5,C 6,H 15) 115.92 -0.000705 0.09 116.01 + 39. A(H 16,C 7,H 17) 118.53 0.002142 -0.81 117.72 + 40. A(C 6,C 7,H 17) 121.57 0.000005 0.08 121.65 + 41. A(C 6,C 7,H 16) 119.90 -0.002148 0.73 120.63 + 42. D(H 10,C 1,C 0,H 9) 180.00 -0.000000 0.00 180.00 + 43. D(C 2,C 1,C 0,H 9) -0.00 -0.000000 0.00 -0.00 + 44. D(C 2,C 1,C 0,H 8) -180.00 -0.000000 0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) -0.00 -0.000000 0.00 -0.00 + 46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 + 47. D(C 3,C 2,C 1,C 0) -180.00 -0.000001 0.00 -180.00 + 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 0.00 -180.00 + 49. D(C 3,C 2,C 1,H 10) 0.00 -0.000001 0.00 0.00 + 50. D(H 12,C 3,C 2,H 11) 180.00 -0.000001 0.00 180.00 + 51. D(H 12,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00 + 52. D(C 4,C 3,C 2,H 11) -0.00 -0.000001 0.00 -0.00 + 53. D(C 4,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00 + 54. D(H 13,C 4,C 3,C 2) -0.00 -0.000001 0.00 -0.00 + 55. D(C 5,C 4,C 3,H 12) -0.00 -0.000001 0.00 -0.00 + 56. D(C 5,C 4,C 3,C 2) 180.00 -0.000001 0.00 180.00 + 57. D(H 13,C 4,C 3,H 12) 180.00 -0.000000 0.00 180.00 + 58. D(H 14,C 5,C 4,H 13) 180.00 -0.000001 0.00 180.00 + 59. D(H 14,C 5,C 4,C 3) -0.00 -0.000001 0.00 -0.00 + 60. D(C 6,C 5,C 4,H 13) -0.00 -0.000001 0.00 -0.00 + 61. D(C 6,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 + 62. D(H 15,C 6,C 5,H 14) 179.99 -0.000000 0.00 179.99 + 63. D(H 15,C 6,C 5,C 4) -0.01 -0.000001 0.00 -0.01 + 64. D(C 7,C 6,C 5,H 14) -0.01 -0.000000 0.00 -0.01 + 65. D(C 7,C 6,C 5,C 4) 179.99 -0.000001 0.00 179.99 + 66. D(H 17,C 7,C 6,H 15) -0.00 -0.000000 0.00 -0.00 + 67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00 + 68. D(H 16,C 7,C 6,H 15) 180.00 -0.000001 0.00 180.00 + 69. D(H 16,C 7,C 6,C 5) -0.00 -0.000001 0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.977 %) +Internal coordinates : 0.000 s ( 1.031 %) +B/P matrices and projection : 0.001 s (41.074 %) +Hessian update/contruction : 0.000 s (11.394 %) +Making the step : 0.000 s (27.130 %) +Converting the step to Cartesian: 0.000 s ( 2.279 %) +Storing new data : 0.000 s ( 1.139 %) +Checking convergence : 0.000 s ( 1.574 %) +Final printing : 0.000 s (13.239 %) +Total time : 0.002 s + +Time for energy+gradient : 3.776 s +Time for complete geometry iter : 4.576 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.320471 0.229313 -0.310073 + C 3.134510 -0.231958 0.163604 + C 1.838122 0.241769 -0.259164 + C 0.644226 -0.230328 0.225219 + C -0.648297 0.235258 -0.189798 + C -1.840847 -0.238255 0.295872 + C -3.139651 0.231975 -0.123450 + C -4.322216 -0.233773 0.354337 + H 5.280887 -0.169405 0.049058 + H 4.362642 1.022970 -1.074492 + H 3.139587 -1.028951 0.929982 + H 1.822564 1.038834 -1.025434 + H 0.667309 -1.027603 0.991494 + H -0.668717 1.032672 -0.956246 + H -1.817796 -1.035457 1.062024 + H -3.142628 1.029070 -0.889856 + H -4.345559 -1.028031 1.118710 + H -5.284610 0.161901 -0.001776 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 8.164507 0.433338 -0.585952 + 1 C 6.0000 0 12.011 5.923365 -0.438337 0.309167 + 2 C 6.0000 0 12.011 3.473547 0.456877 -0.489750 + 3 C 6.0000 0 12.011 1.217410 -0.435258 0.425602 + 4 C 6.0000 0 12.011 -1.225104 0.444573 -0.358665 + 5 C 6.0000 0 12.011 -3.478696 -0.450236 0.559117 + 6 C 6.0000 0 12.011 -5.933080 0.438369 -0.233288 + 7 C 6.0000 0 12.011 -8.167804 -0.441767 0.669599 + 8 H 1.0000 0 1.008 9.979430 -0.320128 0.092705 + 9 H 1.0000 0 1.008 8.244198 1.933132 -2.030495 + 10 H 1.0000 0 1.008 5.932959 -1.944436 1.757411 + 11 H 1.0000 0 1.008 3.444148 1.963111 -1.937789 + 12 H 1.0000 0 1.008 1.261032 -1.941887 1.873653 + 13 H 1.0000 0 1.008 -1.263691 1.951467 -1.807043 + 14 H 1.0000 0 1.008 -3.435136 -1.956731 2.006935 + 15 H 1.0000 0 1.008 -5.938706 1.944661 -1.681584 + 16 H 1.0000 0 1.008 -8.211917 -1.942696 2.114056 + 17 H 1.0000 0 1.008 -9.986466 0.305949 -0.003357 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.357808552076 0.00000000 0.00000000 + C 2 1 0 1.443527366292 124.80270791 0.00000000 + C 3 2 1 1.372184987834 124.40864502 180.00338894 + C 4 3 2 1.435138917458 124.74391435 179.99929761 + C 5 4 3 1.371956492975 124.64671264 179.99850958 + C 6 5 4 1.443550716400 124.52862828 179.99998874 + C 7 6 5 1.357815031340 124.72612025 179.99405370 + H 1 2 3 1.100158445954 121.70163019 180.00037495 + H 1 2 3 1.102726780184 121.31427850 0.00000000 + H 2 1 3 1.105694126431 118.85910310 179.99961588 + H 3 2 1 1.105768128395 116.88128284 0.00000000 + H 4 3 2 1.106054758248 118.32028530 0.00000000 + H 5 4 3 1.106223317648 116.79760673 0.00000000 + H 6 5 4 1.105917110870 118.41900034 0.00000000 + H 7 6 5 1.105779049890 116.01223575 0.00000000 + H 8 7 6 1.102568527256 120.62929697 0.00000000 + H 8 7 6 1.099808010640 121.65302506 179.99884471 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.565886305720 0.00000000 0.00000000 + C 2 1 0 2.727871389113 124.80270791 0.00000000 + C 3 2 1 2.593053832085 124.40864502 180.00338894 + C 4 3 2 2.712019518128 124.74391435 179.99929761 + C 5 4 3 2.592622039378 124.64671264 179.99850958 + C 6 5 4 2.727915514422 124.52862828 179.99998874 + C 7 6 5 2.565898549755 124.72612025 179.99405370 + H 1 2 3 2.078998166773 121.70163019 180.00037495 + H 1 2 3 2.083851615089 121.31427850 0.00000000 + H 2 1 3 2.089459086839 118.85910310 179.99961588 + H 3 2 1 2.089598930285 116.88128284 0.00000000 + H 4 3 2 2.090140582209 118.32028530 0.00000000 + H 5 4 3 2.090459113312 116.79760673 0.00000000 + H 6 5 4 2.089880466362 118.41900034 0.00000000 + H 7 6 5 2.089619568920 116.01223575 0.00000000 + H 8 7 6 2.083552560395 120.62929697 0.00000000 + H 8 7 6 2.078335940003 121.65302506 179.99884471 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 162 +Number of shells ... 78 +Maximum angular momentum ... 2 +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 ... 502 + # of shells in Aux-J ... 170 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2575 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6652 + la=0 lb=0: 848 shell pairs + la=1 lb=0: 962 shell pairs + la=1 lb=1: 289 shell pairs + la=2 lb=0: 284 shell pairs + la=2 lb=1: 166 shell pairs + la=2 lb=2: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.82 + MB left = 4089.18 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.344476441330 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.024e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.024 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 + +Total number of grid points ... 80729 +Total number of batches ... 1271 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4485 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 9.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -310.1590705177031850 0.00e+00 1.32e-04 1.57e-03 3.63e-03 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization + Will do a full diagonalization + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -310.1590936549644084 -2.31e-05 4.13e-04 4.91e-03 2.77e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -310.1591505612149149 -5.69e-05 6.56e-05 5.02e-04 8.61e-05 0.1 + 4 -310.1591499959981775 5.65e-07 4.35e-05 3.62e-04 2.01e-04 0.1 + 5 -310.1591507917951276 -7.96e-07 3.49e-05 2.45e-04 6.65e-05 0.1 + 6 -310.1591506313820901 1.60e-07 2.33e-05 1.89e-04 1.11e-04 0.1 + 7 -310.1591508630835961 -2.32e-07 1.73e-05 1.61e-04 2.98e-05 0.2 + 8 -310.1591507985591534 6.45e-08 1.22e-05 1.08e-04 6.06e-05 0.3 + 9 -310.1591508805094008 -8.20e-08 2.68e-06 2.85e-05 3.71e-06 0.2 + 10 -310.1591508805613557 -5.20e-11 1.97e-06 1.83e-05 1.07e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15915088285965 Eh -8439.85957 eV + +Components: +Nuclear Repulsion : 295.34447644132979 Eh 8036.73178 eV +Electronic Energy : -605.50362732418944 Eh -16476.59135 eV +One Electron Energy: -1001.04138804253705 Eh -27239.72101 eV +Two Electron Energy: 395.53776071834756 Eh 10763.12966 eV + +Virial components: +Potential Energy : -616.63687713409831 Eh -16779.54248 eV +Kinetic Energy : 306.47772625123872 Eh 8339.68291 eV +Virial Ratio : 2.01201204628033 + +DFT components: +N(Alpha) : 29.000023607767 electrons +N(Beta) : 29.000023607767 electrons +N(Total) : 58.000047215533 electrons +E(X) : -44.590319249624 Eh +E(C) : -1.876904418191 Eh +E(XC) : -46.467223667815 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.1955e-11 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8347e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9687e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7727e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0724e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9246e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013859247 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.173010129853 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000299977 0.000034078 -0.000040381 + 2 C : 0.000235708 -0.000046291 0.000038541 + 3 C : 0.000130375 0.000041215 -0.000042955 + 4 C : 0.000020717 -0.000054882 0.000052262 + 5 C : -0.000020672 0.000055752 -0.000053090 + 6 C : -0.000130694 -0.000040881 0.000042643 + 7 C : -0.000236148 0.000045891 -0.000038140 + 8 C : -0.000299476 -0.000035051 0.000041291 + 9 H : 0.000059027 -0.000000742 -0.000000781 + 10 H : 0.000067699 0.000012150 -0.000013401 + 11 H : 0.000061562 -0.000020240 0.000017904 + 12 H : 0.000027464 0.000027817 -0.000027455 + 13 H : 0.000007006 -0.000033057 0.000031619 + 14 H : -0.000006885 0.000033303 -0.000031855 + 15 H : -0.000027381 -0.000027668 0.000027307 + 16 H : -0.000061521 0.000020192 -0.000017856 + 17 H : -0.000067755 -0.000012141 0.000013389 + 18 H : -0.000059005 0.000000555 0.000000959 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0006262844 +RMS gradient ... 0.0000852265 +MAX gradient ... 0.0002999769 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000321048 -0.000004798 -0.000003505 + 2 C : -0.001164523 0.000346146 -0.000305183 + 3 C : 0.001458350 -0.000105370 0.000064838 + 4 C : -0.001906171 0.000382023 -0.000319893 + 5 C : 0.001437651 -0.000579510 0.000521880 + 6 C : -0.001623712 0.000378248 -0.000322657 + 7 C : 0.000418506 -0.000612532 0.000579877 + 8 C : -0.001737972 -0.000215991 0.000251858 + 9 H : 0.000159550 0.000167728 -0.000167179 + 10 H : 0.000326116 0.000053457 -0.000058379 + 11 H : 0.000009110 -0.000088432 0.000081075 + 12 H : 0.000362757 0.000035213 -0.000040622 + 13 H : -0.000125667 -0.000097623 0.000094036 + 14 H : 0.000427474 0.000175140 -0.000176333 + 15 H : 0.000013033 -0.000066719 0.000061236 + 16 H : 0.000600352 0.000103841 -0.000111052 + 17 H : 0.000839095 -0.000064482 0.000038729 + 18 H : 0.000185003 0.000193661 -0.000188724 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000490326 0.0001555233 0.0000900870 + +Norm of the Cartesian gradient ... 0.0043706617 +RMS gradient ... 0.0005947717 +MAX gradient ... 0.0019061706 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.633 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.023 sec ( 3.7%) +RI-J Coulomb gradient .... 0.172 sec ( 27.3%) +XC gradient .... 0.396 sec ( 62.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 69 +Current Energy .... -310.173010130 Eh +Current gradient norm .... 0.004370662 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999895295 +Lowest eigenvalues of augmented Hessian: + -0.000039599 0.016137572 0.016190406 0.016992414 0.029251499 +Length of the computed step .... 0.014472161 +The final length of the internal step .... 0.014472161 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0017422435 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0053240684 RMS(Int)= 1.5128101706 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000019804 +Previously predicted energy change .... -0.000065577 +Actually observed energy change .... -0.000086553 +Ratio of predicted to observed change .... 1.319868416 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000865533 0.0000050000 NO + RMS gradient 0.0004105378 0.0001000000 NO + MAX gradient 0.0015669398 0.0003000000 NO + RMS step 0.0017422435 0.0020000000 YES + MAX step 0.0072585501 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.42 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3578 0.000856 -0.0009 1.3569 + 2. B(C 2,C 1) 1.4435 -0.000597 0.0006 1.4441 + 3. B(C 3,C 2) 1.3722 0.001567 -0.0016 1.3706 + 4. B(C 4,C 3) 1.4351 -0.000911 0.0010 1.4362 + 5. B(C 5,C 4) 1.3720 0.001338 -0.0015 1.3705 + 6. B(C 6,C 5) 1.4436 -0.000630 0.0006 1.4442 + 7. B(C 7,C 6) 1.3578 0.000685 -0.0010 1.3569 + 8. B(H 8,C 0) 1.1002 0.000025 -0.0001 1.1000 + 9. B(H 9,C 0) 1.1027 0.000089 -0.0003 1.1024 + 10. B(H 10,C 1) 1.1057 0.000121 -0.0003 1.1054 + 11. B(H 11,C 2) 1.1058 0.000048 -0.0000 1.1057 + 12. B(H 12,C 3) 1.1061 0.000133 -0.0003 1.1058 + 13. B(H 13,C 4) 1.1062 0.000241 -0.0005 1.1057 + 14. B(H 14,C 5) 1.1059 0.000090 -0.0002 1.1058 + 15. B(H 15,C 6) 1.1058 0.000152 -0.0003 1.1055 + 16. B(H 16,C 7) 1.1026 0.000054 -0.0001 1.1025 + 17. B(H 17,C 7) 1.0998 -0.000030 0.0001 1.0999 + 18. A(C 1,C 0,H 8) 121.70 0.000167 -0.08 121.62 + 19. A(H 8,C 0,H 9) 116.98 -0.000421 0.19 117.17 + 20. A(C 1,C 0,H 9) 121.31 0.000254 -0.11 121.20 + 21. A(C 2,C 1,H 10) 116.34 -0.000124 -0.03 116.30 + 22. A(C 0,C 1,C 2) 124.80 0.000264 -0.03 124.77 + 23. A(C 0,C 1,H 10) 118.86 -0.000140 0.07 118.93 + 24. A(C 1,C 2,C 3) 124.41 0.000266 0.00 124.41 + 25. A(C 1,C 2,H 11) 116.88 -0.000513 0.10 116.99 + 26. A(C 3,C 2,H 11) 118.71 0.000248 -0.10 118.61 + 27. A(C 2,C 3,H 12) 118.32 -0.000097 0.03 118.35 + 28. A(C 2,C 3,C 4) 124.74 0.000464 -0.06 124.68 + 29. A(C 4,C 3,H 12) 116.94 -0.000367 0.03 116.97 + 30. A(C 3,C 4,C 5) 124.65 0.000234 0.04 124.69 + 31. A(C 5,C 4,H 13) 118.56 0.000335 -0.14 118.41 + 32. A(C 3,C 4,H 13) 116.80 -0.000569 0.10 116.90 + 33. A(C 4,C 5,C 6) 124.53 0.000563 -0.11 124.41 + 34. A(C 6,C 5,H 14) 117.05 -0.000270 0.00 117.06 + 35. A(C 4,C 5,H 14) 118.42 -0.000292 0.11 118.53 + 36. A(C 5,C 6,C 7) 124.73 0.000119 0.09 124.82 + 37. A(C 7,C 6,H 15) 119.26 0.000569 -0.25 119.01 + 38. A(C 5,C 6,H 15) 116.01 -0.000688 0.16 116.18 + 39. A(H 16,C 7,H 17) 117.72 0.000811 -0.42 117.30 + 40. A(C 6,C 7,H 17) 121.65 0.000128 0.01 121.66 + 41. A(C 6,C 7,H 16) 120.63 -0.000939 0.41 121.04 + 42. D(H 10,C 1,C 0,H 9) 180.00 -0.000000 0.00 180.00 + 43. D(C 2,C 1,C 0,H 9) -0.00 -0.000000 0.00 -0.00 + 44. D(C 2,C 1,C 0,H 8) -180.00 -0.000000 0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) -0.00 -0.000000 0.00 0.00 + 46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 + 47. D(C 3,C 2,C 1,C 0) -180.00 -0.000000 0.00 -180.00 + 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000000 0.00 -180.00 + 49. D(C 3,C 2,C 1,H 10) 0.00 -0.000000 0.00 0.01 + 50. D(H 12,C 3,C 2,H 11) 180.00 -0.000000 0.00 180.00 + 51. D(H 12,C 3,C 2,C 1) -0.00 -0.000000 0.00 -0.00 + 52. D(C 4,C 3,C 2,H 11) -0.00 -0.000000 0.00 -0.00 + 53. D(C 4,C 3,C 2,C 1) 180.00 -0.000000 0.00 180.00 + 54. D(H 13,C 4,C 3,C 2) -0.00 -0.000000 0.00 0.00 + 55. D(C 5,C 4,C 3,H 12) -0.00 -0.000000 0.00 -0.00 + 56. D(C 5,C 4,C 3,C 2) 180.00 -0.000000 0.00 180.00 + 57. D(H 13,C 4,C 3,H 12) 180.00 -0.000000 0.00 180.00 + 58. D(H 14,C 5,C 4,H 13) 180.00 -0.000000 0.00 180.00 + 59. D(H 14,C 5,C 4,C 3) -0.00 -0.000000 0.00 0.00 + 60. D(C 6,C 5,C 4,H 13) -0.00 -0.000000 0.00 0.00 + 61. D(C 6,C 5,C 4,C 3) 180.00 -0.000000 0.00 180.00 + 62. D(H 15,C 6,C 5,H 14) 179.99 -0.000000 0.00 179.99 + 63. D(H 15,C 6,C 5,C 4) -0.01 -0.000000 0.00 -0.01 + 64. D(C 7,C 6,C 5,H 14) -0.01 -0.000000 0.00 -0.00 + 65. D(C 7,C 6,C 5,C 4) 179.99 -0.000000 0.00 180.00 + 66. D(H 17,C 7,C 6,H 15) -0.00 -0.000000 0.00 0.00 + 67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00 + 68. D(H 16,C 7,C 6,H 15) -180.00 -0.000000 0.00 -180.00 + 69. D(H 16,C 7,C 6,C 5) 0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.490 %) +Internal coordinates : 0.000 s ( 0.441 %) +B/P matrices and projection : 0.003 s (71.211 %) +Hessian update/contruction : 0.000 s ( 5.468 %) +Making the step : 0.001 s (12.776 %) +Converting the step to Cartesian: 0.000 s ( 1.103 %) +Storing new data : 0.000 s ( 0.589 %) +Checking convergence : 0.000 s ( 0.736 %) +Final printing : 0.000 s ( 7.185 %) +Total time : 0.004 s + +Time for energy+gradient : 5.035 s +Time for complete geometry iter : 5.647 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.319505 0.231477 -0.312094 + C 3.135967 -0.231672 0.163272 + C 1.837834 0.240455 -0.257905 + C 0.646648 -0.232768 0.227471 + C -0.647309 0.232414 -0.187117 + C -1.838507 -0.240686 0.298144 + C -3.136673 0.231486 -0.123074 + C -4.320696 -0.230933 0.351602 + H 5.280410 -0.166418 0.046219 + H 4.356780 1.025147 -1.076331 + H 3.142520 -1.028500 0.929395 + H 1.818129 1.037511 -1.024028 + H 0.671218 -1.029862 0.993516 + H -0.670600 1.029469 -0.953158 + H -1.817455 -1.037762 1.064258 + H -3.140728 1.028347 -0.889288 + H -4.355644 -1.024707 1.115882 + H -5.281400 0.167002 -0.006753 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 8.162681 0.437428 -0.589773 + 1 C 6.0000 0 12.011 5.926118 -0.437797 0.308539 + 2 C 6.0000 0 12.011 3.473003 0.454393 -0.487369 + 3 C 6.0000 0 12.011 1.221987 -0.439869 0.429859 + 4 C 6.0000 0 12.011 -1.223237 0.439199 -0.353599 + 5 C 6.0000 0 12.011 -3.474274 -0.454831 0.563411 + 6 C 6.0000 0 12.011 -5.927454 0.437445 -0.232576 + 7 C 6.0000 0 12.011 -8.164931 -0.436399 0.664431 + 8 H 1.0000 0 1.008 9.978528 -0.314484 0.087342 + 9 H 1.0000 0 1.008 8.233121 1.937247 -2.033971 + 10 H 1.0000 0 1.008 5.938503 -1.943584 1.756301 + 11 H 1.0000 0 1.008 3.435766 1.960611 -1.935133 + 12 H 1.0000 0 1.008 1.268419 -1.946157 1.877473 + 13 H 1.0000 0 1.008 -1.267250 1.945414 -1.801207 + 14 H 1.0000 0 1.008 -3.434492 -1.961085 2.011155 + 15 H 1.0000 0 1.008 -5.935115 1.943295 -1.680511 + 16 H 1.0000 0 1.008 -8.230975 -1.936415 2.108712 + 17 H 1.0000 0 1.008 -9.980400 0.315588 -0.012762 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.356923751659 0.00000000 0.00000000 + C 2 1 0 1.444106036632 124.77062439 0.00000000 + C 3 2 1 1.370566992387 124.40912723 180.00468385 + C 4 3 2 1.436176674024 124.67950600 179.99947994 + C 5 4 3 1.370493681541 124.68584911 180.00010237 + C 6 5 4 1.444163699206 124.41384746 180.00048388 + C 7 6 5 1.356855407045 124.81600396 179.99521019 + H 1 2 3 1.100021213283 121.62379144 180.00050366 + H 1 2 3 1.102433325090 121.20313217 0.00000000 + H 2 1 3 1.105406033457 118.92541038 179.99952319 + H 3 2 1 1.105727154370 116.98542510 0.00000000 + H 4 3 2 1.105796412148 118.35332361 0.00000000 + H 5 4 3 1.105738378806 116.90087624 0.00000000 + H 6 5 4 1.105758626389 118.52932752 0.00000000 + H 7 6 5 1.105481021915 116.17599927 0.00000000 + H 8 7 6 1.102462484125 121.03509494 0.00000000 + H 8 7 6 1.099874567034 121.66311136 179.99943389 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.564214275248 0.00000000 0.00000000 + C 2 1 0 2.728964917577 124.77062439 0.00000000 + C 3 2 1 2.589996263804 124.40912723 180.00468385 + C 4 3 2 2.713980593832 124.67950600 179.99947994 + C 5 4 3 2.589857726382 124.68584911 180.00010237 + C 6 5 4 2.729073884050 124.41384746 180.00048388 + C 7 6 5 2.564085122645 124.81600396 179.99521019 + H 1 2 3 2.078738834608 121.62379144 180.00050366 + H 1 2 3 2.083297065328 121.20313217 0.00000000 + H 2 1 3 2.088914670019 118.92541038 179.99952319 + H 3 2 1 2.089521500600 116.98542510 0.00000000 + H 4 3 2 2.089652378832 118.35332361 0.00000000 + H 5 4 3 2.089542711709 116.90087624 0.00000000 + H 6 5 4 2.089580974096 118.52932752 0.00000000 + H 7 6 5 2.089056377666 116.17599927 0.00000000 + H 8 7 6 2.083352167918 121.03509494 0.00000000 + H 8 7 6 2.078461713360 121.66311136 179.99943389 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 162 +Number of shells ... 78 +Maximum angular momentum ... 2 +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 ... 502 + # of shells in Aux-J ... 170 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2575 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6652 + la=0 lb=0: 848 shell pairs + la=1 lb=0: 962 shell pairs + la=1 lb=1: 289 shell pairs + la=2 lb=0: 284 shell pairs + la=2 lb=1: 166 shell pairs + la=2 lb=2: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.82 + MB left = 4089.18 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.419060114285 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.022e-03 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 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 + +Total number of grid points ... 80726 +Total number of batches ... 1270 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4485 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -310.1591519818049392 0.00e+00 2.33e-04 2.36e-03 1.12e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -310.1591702115269982 -1.82e-05 8.22e-05 5.97e-04 1.11e-04 0.2 + 3 -310.1591711678472620 -9.56e-07 5.04e-05 3.23e-04 1.10e-04 0.4 + 4 -310.1591709920573976 1.76e-07 3.58e-05 1.93e-04 1.47e-04 0.1 + 5 -310.1591713893914175 -3.97e-07 1.86e-05 1.33e-04 2.91e-05 0.1 + 6 -310.1591713616627430 2.77e-08 1.21e-05 1.03e-04 3.87e-05 0.1 + 7 -310.1591714123966312 -5.07e-08 1.21e-05 9.41e-05 2.79e-05 0.1 + 8 -310.1591713901344747 2.23e-08 8.56e-06 6.73e-05 4.11e-05 0.1 + 9 -310.1591714202302228 -3.01e-08 1.87e-06 1.47e-05 2.81e-06 0.1 + 10 -310.1591714159735602 4.26e-09 1.17e-06 9.67e-06 4.97e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15917141789578 Eh -8439.86013 eV + +Components: +Nuclear Repulsion : 295.41906011428534 Eh 8038.76131 eV +Electronic Energy : -605.57823153218101 Eh -16478.62144 eV +One Electron Energy: -1001.18974157763694 Eh -27243.75791 eV +Two Electron Energy: 395.61151004545587 Eh 10765.13648 eV + +Virial components: +Potential Energy : -616.64765353327380 Eh -16779.83572 eV +Kinetic Energy : 306.48848211537808 Eh 8339.97559 eV +Virial Ratio : 2.01197659787142 + +DFT components: +N(Alpha) : 29.000023405924 electrons +N(Beta) : 29.000023405924 electrons +N(Total) : 58.000046811848 electrons +E(X) : -44.592789093501 Eh +E(C) : -1.877039100488 Eh +E(XC) : -46.469828193989 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.2567e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.6727e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1691e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4992e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.9686e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.4947e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 2.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013862158 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.173033576142 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000300058 0.000034503 -0.000040784 + 2 C : 0.000235882 -0.000046096 0.000038347 + 3 C : 0.000130555 0.000041154 -0.000042902 + 4 C : 0.000020692 -0.000055295 0.000052654 + 5 C : -0.000020754 0.000055243 -0.000052603 + 6 C : -0.000130610 -0.000041170 0.000042919 + 7 C : -0.000235862 0.000046070 -0.000038322 + 8 C : -0.000300069 -0.000034434 0.000040719 + 9 H : 0.000059023 -0.000000661 -0.000000858 + 10 H : 0.000067725 0.000012203 -0.000013451 + 11 H : 0.000061584 -0.000020162 0.000017828 + 12 H : 0.000027395 0.000027806 -0.000027441 + 13 H : 0.000007013 -0.000033158 0.000031715 + 14 H : -0.000006992 0.000033144 -0.000031702 + 15 H : -0.000027313 -0.000027834 0.000027466 + 16 H : -0.000061567 0.000020156 -0.000017822 + 17 H : -0.000067746 -0.000012137 0.000013388 + 18 H : -0.000059013 0.000000670 0.000000850 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0006265819 +RMS gradient ... 0.0000852670 +MAX gradient ... 0.0003000691 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000066842 -0.000047436 0.000047048 + 2 C : -0.000193987 0.000310521 -0.000295332 + 3 C : 0.000291944 -0.000420344 0.000397134 + 4 C : -0.000313517 0.000472133 -0.000446948 + 5 C : 0.000172038 -0.000486779 0.000464510 + 6 C : -0.000280236 0.000530253 -0.000503271 + 7 C : -0.000034635 -0.000510357 0.000493193 + 8 C : -0.000288954 0.000175962 -0.000161898 + 9 H : -0.000018517 0.000042707 -0.000042460 + 10 H : 0.000057634 -0.000051947 0.000050224 + 11 H : -0.000021207 0.000038216 -0.000040102 + 12 H : 0.000110638 0.000013799 -0.000013495 + 13 H : -0.000033151 0.000011222 -0.000013049 + 14 H : 0.000136147 -0.000041246 0.000039371 + 15 H : 0.000008466 -0.000019523 0.000016190 + 16 H : 0.000192552 -0.000023785 0.000022025 + 17 H : 0.000192138 0.000032338 -0.000037506 + 18 H : 0.000089490 -0.000025733 0.000024364 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000492525 0.0001558272 0.0000908780 + +Norm of the Cartesian gradient ... 0.0017467062 +RMS gradient ... 0.0002376966 +MAX gradient ... 0.0005302528 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.646 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 3.9%) +RI-J Coulomb gradient .... 0.155 sec ( 24.0%) +XC gradient .... 0.418 sec ( 64.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 69 +Current Energy .... -310.173033576 Eh +Current gradient norm .... 0.001746706 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.675 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999990813 +Lowest eigenvalues of augmented Hessian: + -0.000004410 0.016137577 0.016190404 0.016992418 0.029251499 +Length of the computed step .... 0.004286471 +The final length of the internal step .... 0.004286471 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0005160304 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0007732062 RMS(Int)= 0.0005160116 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002205 +Previously predicted energy change .... -0.000019804 +Actually observed energy change .... -0.000023446 +Ratio of predicted to observed change .... 1.183926954 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000234463 0.0000050000 NO + RMS gradient 0.0001360458 0.0001000000 NO + MAX gradient 0.0003916185 0.0003000000 NO + RMS step 0.0005160304 0.0020000000 YES + MAX step 0.0015806337 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.09 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3569 -0.000065 -0.0001 1.3568 + 2. B(C 2,C 1) 1.4441 -0.000392 0.0005 1.4446 + 3. B(C 3,C 2) 1.3706 0.000058 -0.0003 1.3703 + 4. B(C 4,C 3) 1.4362 -0.000386 0.0006 1.4368 + 5. B(C 5,C 4) 1.3705 -0.000006 -0.0002 1.3703 + 6. B(C 6,C 5) 1.4442 -0.000345 0.0005 1.4447 + 7. B(C 7,C 6) 1.3569 -0.000119 -0.0000 1.3568 + 8. B(H 8,C 0) 1.1000 -0.000044 0.0000 1.1001 + 9. B(H 9,C 0) 1.1024 -0.000072 0.0000 1.1025 + 10. B(H 10,C 1) 1.1054 -0.000054 0.0000 1.1054 + 11. B(H 11,C 2) 1.1057 0.000016 -0.0000 1.1057 + 12. B(H 12,C 3) 1.1058 -0.000018 -0.0000 1.1058 + 13. B(H 13,C 4) 1.1057 -0.000060 -0.0000 1.1057 + 14. B(H 14,C 5) 1.1058 0.000025 -0.0001 1.1057 + 15. B(H 15,C 6) 1.1055 -0.000032 -0.0000 1.1055 + 16. B(H 16,C 7) 1.1025 -0.000057 0.0000 1.1025 + 17. B(H 17,C 7) 1.0999 -0.000094 0.0001 1.1000 + 18. A(C 1,C 0,H 8) 121.62 0.000015 -0.01 121.61 + 19. A(H 8,C 0,H 9) 117.17 -0.000071 0.04 117.21 + 20. A(C 1,C 0,H 9) 121.20 0.000056 -0.02 121.18 + 21. A(C 2,C 1,H 10) 116.30 -0.000096 0.02 116.32 + 22. A(C 0,C 1,C 2) 124.77 0.000146 -0.03 124.74 + 23. A(C 0,C 1,H 10) 118.93 -0.000051 0.01 118.94 + 24. A(C 1,C 2,C 3) 124.41 0.000215 -0.04 124.37 + 25. A(C 1,C 2,H 11) 116.99 -0.000224 0.05 117.04 + 26. A(C 3,C 2,H 11) 118.61 0.000009 -0.02 118.59 + 27. A(C 2,C 3,H 12) 118.35 -0.000100 0.02 118.37 + 28. A(C 2,C 3,C 4) 124.68 0.000270 -0.05 124.63 + 29. A(C 4,C 3,H 12) 116.97 -0.000170 0.04 117.00 + 30. A(C 3,C 4,C 5) 124.69 0.000284 -0.05 124.64 + 31. A(C 5,C 4,H 13) 118.41 -0.000000 -0.02 118.39 + 32. A(C 3,C 4,H 13) 116.90 -0.000283 0.07 116.97 + 33. A(C 4,C 5,C 6) 124.41 0.000251 -0.06 124.36 + 34. A(C 6,C 5,H 14) 117.06 -0.000118 0.02 117.08 + 35. A(C 4,C 5,H 14) 118.53 -0.000133 0.03 118.56 + 36. A(C 5,C 6,C 7) 124.82 0.000285 -0.04 124.77 + 37. A(C 7,C 6,H 15) 119.01 0.000059 -0.04 118.97 + 38. A(C 5,C 6,H 15) 116.18 -0.000344 0.08 116.26 + 39. A(H 16,C 7,H 17) 117.30 0.000142 -0.07 117.23 + 40. A(C 6,C 7,H 17) 121.66 0.000111 -0.02 121.65 + 41. A(C 6,C 7,H 16) 121.04 -0.000253 0.09 121.13 + 42. D(H 10,C 1,C 0,H 9) 180.00 -0.000000 0.00 180.00 + 43. D(C 2,C 1,C 0,H 9) -0.00 -0.000000 0.00 -0.00 + 44. D(C 2,C 1,C 0,H 8) -180.00 -0.000000 0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) 0.00 0.000000 0.00 0.00 + 46. D(H 11,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 + 47. D(C 3,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00 + 48. D(H 11,C 2,C 1,H 10) -180.00 0.000000 -0.00 -180.00 + 49. D(C 3,C 2,C 1,H 10) 0.01 0.000000 -0.00 0.01 + 50. D(H 12,C 3,C 2,H 11) -180.00 0.000000 -0.00 -180.00 + 51. D(H 12,C 3,C 2,C 1) -0.00 0.000000 -0.00 -0.00 + 52. D(C 4,C 3,C 2,H 11) -0.00 0.000000 -0.00 -0.00 + 53. D(C 4,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00 + 54. D(H 13,C 4,C 3,C 2) 0.00 0.000000 0.00 0.00 + 55. D(C 5,C 4,C 3,H 12) -0.00 0.000000 -0.00 -0.00 + 56. D(C 5,C 4,C 3,C 2) -180.00 0.000000 -0.00 -180.00 + 57. D(H 13,C 4,C 3,H 12) -180.00 0.000000 0.00 -180.00 + 58. D(H 14,C 5,C 4,H 13) 180.00 0.000000 0.00 180.00 + 59. D(H 14,C 5,C 4,C 3) 0.00 0.000000 0.00 0.00 + 60. D(C 6,C 5,C 4,H 13) 0.00 0.000000 0.00 0.00 + 61. D(C 6,C 5,C 4,C 3) -180.00 -0.000000 0.00 -180.00 + 62. D(H 15,C 6,C 5,H 14) 179.99 -0.000000 0.00 180.00 + 63. D(H 15,C 6,C 5,C 4) -0.01 -0.000000 0.00 -0.01 + 64. D(C 7,C 6,C 5,H 14) -0.00 -0.000000 0.00 -0.00 + 65. D(C 7,C 6,C 5,C 4) 180.00 -0.000000 0.00 180.00 + 66. D(H 17,C 7,C 6,H 15) 0.00 0.000000 0.00 0.00 + 67. D(H 17,C 7,C 6,C 5) 180.00 -0.000000 0.00 180.00 + 68. D(H 16,C 7,C 6,H 15) -180.00 0.000000 -0.00 -180.00 + 69. D(H 16,C 7,C 6,C 5) 0.00 0.000000 -0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.152 %) +Internal coordinates : 0.000 s ( 1.047 %) +B/P matrices and projection : 0.001 s (41.099 %) +Hessian update/contruction : 0.000 s (12.932 %) +Making the step : 0.000 s (24.346 %) +Converting the step to Cartesian: 0.000 s ( 2.932 %) +Storing new data : 0.000 s ( 1.937 %) +Checking convergence : 0.000 s ( 1.466 %) +Final printing : 0.000 s (13.037 %) +Total time : 0.002 s + +Time for energy+gradient : 5.196 s +Time for complete geometry iter : 5.818 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.319332 0.231556 -0.312167 + C 3.136168 -0.231935 0.163519 + C 1.837609 0.240433 -0.257878 + C 0.647080 -0.233212 0.227886 + C -0.647198 0.232481 -0.187183 + C -1.837892 -0.240951 0.298384 + C -3.136178 0.231850 -0.123438 + C -4.320006 -0.230749 0.351411 + H 5.280388 -0.166200 0.046010 + H 4.355685 1.025296 -1.076443 + H 3.142930 -1.028775 0.929647 + H 1.816938 1.037453 -1.023942 + H 0.671963 -1.030278 0.993894 + H -0.671364 1.029520 -0.953184 + H -1.816957 -1.037971 1.064445 + H -3.141277 1.028698 -0.889619 + H -4.356445 -1.024503 1.115711 + H -5.280781 0.167287 -0.007044 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 8.162354 0.437578 -0.589909 + 1 C 6.0000 0 12.011 5.926498 -0.438294 0.309007 + 2 C 6.0000 0 12.011 3.472579 0.454352 -0.487318 + 3 C 6.0000 0 12.011 1.222805 -0.440707 0.430643 + 4 C 6.0000 0 12.011 -1.223026 0.439326 -0.353725 + 5 C 6.0000 0 12.011 -3.473112 -0.455332 0.563864 + 6 C 6.0000 0 12.011 -5.926517 0.438133 -0.233263 + 7 C 6.0000 0 12.011 -8.163629 -0.436052 0.664070 + 8 H 1.0000 0 1.008 9.978487 -0.314072 0.086946 + 9 H 1.0000 0 1.008 8.231051 1.937529 -2.034183 + 10 H 1.0000 0 1.008 5.939277 -1.944103 1.756779 + 11 H 1.0000 0 1.008 3.433516 1.960503 -1.934970 + 12 H 1.0000 0 1.008 1.269826 -1.946943 1.878188 + 13 H 1.0000 0 1.008 -1.268693 1.945511 -1.801257 + 14 H 1.0000 0 1.008 -3.433551 -1.961482 2.011510 + 15 H 1.0000 0 1.008 -5.936153 1.943957 -1.681137 + 16 H 1.0000 0 1.008 -8.232487 -1.936031 2.108389 + 17 H 1.0000 0 1.008 -9.979229 0.316126 -0.013310 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.356827004053 0.00000000 0.00000000 + C 2 1 0 1.444631437410 124.74136714 0.00000000 + C 3 2 1 1.370279319977 124.37044207 180.00466078 + C 4 3 2 1.436770225858 124.62542823 179.99942469 + C 5 4 3 1.370279370539 124.63936849 180.00009511 + C 6 5 4 1.444652743351 124.35803567 180.00059283 + C 7 6 5 1.356808460568 124.77381967 179.99539521 + H 1 2 3 1.100058753083 121.61151621 180.00051887 + H 1 2 3 1.102480461929 121.18007197 0.00000000 + H 2 1 3 1.105419139698 118.93956510 179.99950951 + H 3 2 1 1.105677686879 117.03982925 0.00000000 + H 4 3 2 1.105758375585 118.37151594 0.00000000 + H 5 4 3 1.105717769417 116.96596020 0.00000000 + H 6 5 4 1.105680822275 118.56212782 0.00000000 + H 7 6 5 1.105453011139 116.25916371 0.00000000 + H 8 7 6 1.102510387719 121.12565858 0.00000000 + H 8 7 6 1.100003998799 121.64523178 179.99955040 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.564031448769 0.00000000 0.00000000 + C 2 1 0 2.729957781159 124.74136714 0.00000000 + C 3 2 1 2.589452641732 124.37044207 180.00466078 + C 4 3 2 2.715102244244 124.62542823 179.99942469 + C 5 4 3 2.589452737280 124.63936849 180.00009511 + C 6 5 4 2.729998043551 124.35803567 180.00059283 + C 7 6 5 2.563996406661 124.77381967 179.99539521 + H 1 2 3 2.078809774550 121.61151621 180.00051887 + H 1 2 3 2.083386141046 121.18007197 0.00000000 + H 2 1 3 2.088939437224 118.93956510 179.99950951 + H 3 2 1 2.089428020589 117.03982925 0.00000000 + H 4 3 2 2.089580500145 118.37151594 0.00000000 + H 5 4 3 2.089503765609 116.96596020 0.00000000 + H 6 5 4 2.089433945628 118.56212782 0.00000000 + H 7 6 5 2.089003444971 116.25916371 0.00000000 + H 8 7 6 2.083442692593 121.12565858 0.00000000 + H 8 7 6 2.078706303948 121.64523178 179.99955040 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 162 +Number of shells ... 78 +Maximum angular momentum ... 2 +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 ... 502 + # of shells in Aux-J ... 170 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2575 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6652 + la=0 lb=0: 848 shell pairs + la=1 lb=0: 962 shell pairs + la=1 lb=1: 289 shell pairs + la=2 lb=0: 284 shell pairs + la=2 lb=1: 166 shell pairs + la=2 lb=2: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.82 + MB left = 4089.18 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.417061172371 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.023e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 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 + +Total number of grid points ... 80724 +Total number of batches ... 1269 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4485 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 9.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -310.1591727707710220 0.00e+00 6.67e-05 2.95e-04 4.26e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -310.1591735503250788 -7.80e-07 2.61e-05 1.09e-04 3.93e-05 0.1 + 3 -310.1591736130674803 -6.27e-08 1.56e-05 1.14e-04 2.33e-05 0.1 + 4 -310.1591735928203093 2.02e-08 1.24e-05 7.36e-05 4.79e-05 0.1 + 5 -310.1591736262925565 -3.35e-08 5.69e-06 3.31e-05 6.89e-06 0.1 + 6 -310.1591736215117976 4.78e-09 4.14e-06 2.53e-05 1.54e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15917362958140 Eh -8439.86019 eV + +Components: +Nuclear Repulsion : 295.41706117237078 Eh 8038.70691 eV +Electronic Energy : -605.57623480195218 Eh -16478.56710 eV +One Electron Energy: -1001.18763543166767 Eh -27243.70060 eV +Two Electron Energy: 395.61140062971549 Eh 10765.13350 eV + +Virial components: +Potential Energy : -616.64659678116550 Eh -16779.80697 eV +Kinetic Energy : 306.48742315158415 Eh 8339.94678 eV +Virial Ratio : 2.01198010163106 + +DFT components: +N(Alpha) : 29.000023107315 electrons +N(Beta) : 29.000023107315 electrons +N(Total) : 58.000046214630 electrons +E(X) : -44.592509160098 Eh +E(C) : -1.877017675639 Eh +E(XC) : -46.469526835736 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.7808e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.5254e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.1400e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5550e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5414e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.1817e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.013862710 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.173036339514 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000300110 0.000034546 -0.000040827 + 2 C : 0.000235889 -0.000046117 0.000038367 + 3 C : 0.000130602 0.000041177 -0.000042925 + 4 C : 0.000020660 -0.000055384 0.000052740 + 5 C : -0.000020702 0.000055263 -0.000052623 + 6 C : -0.000130622 -0.000041223 0.000042970 + 7 C : -0.000235830 0.000046144 -0.000038394 + 8 C : -0.000300163 -0.000034409 0.000040697 + 9 H : 0.000059021 -0.000000652 -0.000000867 + 10 H : 0.000067741 0.000012207 -0.000013455 + 11 H : 0.000061585 -0.000020171 0.000017836 + 12 H : 0.000027350 0.000027832 -0.000027465 + 13 H : 0.000007021 -0.000033189 0.000031743 + 14 H : -0.000007016 0.000033154 -0.000031711 + 15 H : -0.000027302 -0.000027867 0.000027498 + 16 H : -0.000061575 0.000020176 -0.000017841 + 17 H : -0.000067750 -0.000012161 0.000013411 + 18 H : -0.000059019 0.000000676 0.000000844 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Norm of the Dispersion gradient ... 0.0006267086 +RMS gradient ... 0.0000852842 +MAX gradient ... 0.0003001627 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000108858 -0.000044468 0.000045081 + 2 C : 0.000072183 0.000130876 -0.000129172 + 3 C : -0.000116337 -0.000237335 0.000231387 + 4 C : 0.000133266 0.000240464 -0.000235480 + 5 C : -0.000172452 -0.000224718 0.000221277 + 6 C : 0.000095282 0.000266385 -0.000258900 + 7 C : -0.000133341 -0.000216492 0.000213068 + 8 C : -0.000017274 0.000131288 -0.000125460 + 9 H : -0.000018428 0.000004943 -0.000006143 + 10 H : 0.000007680 -0.000022443 0.000023227 + 11 H : 0.000006936 0.000019805 -0.000023041 + 12 H : 0.000020131 0.000007072 -0.000004773 + 13 H : 0.000019296 0.000008174 -0.000011463 + 14 H : 0.000030443 -0.000028637 0.000029917 + 15 H : 0.000033512 -0.000008252 0.000004638 + 16 H : 0.000064256 -0.000013816 0.000015509 + 17 H : 0.000057184 0.000011753 -0.000014472 + 18 H : 0.000026522 -0.000024600 0.000024797 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000490843 0.0001561279 0.0000914922 + +Norm of the Cartesian gradient ... 0.0008639398 +RMS gradient ... 0.0001175673 +MAX gradient ... 0.0002663855 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.617 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.025 sec ( 4.0%) +RI-J Coulomb gradient .... 0.136 sec ( 22.0%) +XC gradient .... 0.405 sec ( 65.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 69 +Current Energy .... -310.173036340 Eh +Current gradient norm .... 0.000863940 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999998252 +Lowest eigenvalues of augmented Hessian: + -0.000000835 0.016137578 0.016190403 0.016992418 0.029251499 +Length of the computed step .... 0.001869924 +The final length of the internal step .... 0.001869924 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0002251124 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0003513885 RMS(Int)= 1.0697202537 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000417 +Previously predicted energy change .... -0.000002205 +Actually observed energy change .... -0.000002763 +Ratio of predicted to observed change .... 1.253259621 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000027634 0.0000050000 YES + RMS gradient 0.0000646096 0.0001000000 YES + MAX gradient 0.0002207178 0.0003000000 YES + RMS step 0.0002251124 0.0020000000 YES + MAX step 0.0007216839 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.04 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3568 -0.000150 0.0001 1.3569 + 2. B(C 2,C 1) 1.4446 -0.000088 0.0002 1.4448 + 3. B(C 3,C 2) 1.3703 -0.000221 0.0001 1.3704 + 4. B(C 4,C 3) 1.4368 -0.000047 0.0002 1.4369 + 5. B(C 5,C 4) 1.3703 -0.000215 0.0001 1.3704 + 6. B(C 6,C 5) 1.4447 -0.000063 0.0002 1.4448 + 7. B(C 7,C 6) 1.3568 -0.000141 0.0001 1.3569 + 8. B(H 8,C 0) 1.1001 -0.000019 0.0000 1.1001 + 9. B(H 9,C 0) 1.1025 -0.000034 0.0000 1.1025 + 10. B(H 10,C 1) 1.1054 -0.000029 0.0000 1.1054 + 11. B(H 11,C 2) 1.1057 0.000007 -0.0000 1.1056 + 12. B(H 12,C 3) 1.1058 -0.000013 -0.0000 1.1058 + 13. B(H 13,C 4) 1.1057 -0.000042 0.0000 1.1058 + 14. B(H 14,C 5) 1.1057 0.000009 -0.0000 1.1056 + 15. B(H 15,C 6) 1.1055 -0.000020 0.0000 1.1055 + 16. B(H 16,C 7) 1.1025 -0.000022 0.0000 1.1025 + 17. B(H 17,C 7) 1.1000 -0.000039 0.0001 1.1001 + 18. A(C 1,C 0,H 8) 121.61 -0.000012 0.00 121.61 + 19. A(H 8,C 0,H 9) 117.21 -0.000004 0.01 117.21 + 20. A(C 1,C 0,H 9) 121.18 0.000016 -0.01 121.17 + 21. A(C 2,C 1,H 10) 116.32 -0.000021 0.01 116.33 + 22. A(C 0,C 1,C 2) 124.74 0.000055 -0.02 124.73 + 23. A(C 0,C 1,H 10) 118.94 -0.000035 0.01 118.95 + 24. A(C 1,C 2,C 3) 124.37 0.000094 -0.02 124.35 + 25. A(C 1,C 2,H 11) 117.04 -0.000069 0.02 117.06 + 26. A(C 3,C 2,H 11) 118.59 -0.000025 0.00 118.59 + 27. A(C 2,C 3,H 12) 118.37 -0.000071 0.02 118.39 + 28. A(C 2,C 3,C 4) 124.63 0.000103 -0.03 124.60 + 29. A(C 4,C 3,H 12) 117.00 -0.000031 0.01 117.02 + 30. A(C 3,C 4,C 5) 124.64 0.000134 -0.03 124.61 + 31. A(C 5,C 4,H 13) 118.39 -0.000036 0.00 118.40 + 32. A(C 3,C 4,H 13) 116.97 -0.000099 0.03 117.00 + 33. A(C 4,C 5,C 6) 124.36 0.000078 -0.02 124.33 + 34. A(C 6,C 5,H 14) 117.08 -0.000005 0.01 117.08 + 35. A(C 4,C 5,H 14) 118.56 -0.000073 0.02 118.58 + 36. A(C 5,C 6,C 7) 124.77 0.000147 -0.04 124.74 + 37. A(C 7,C 6,H 15) 118.97 -0.000006 -0.01 118.96 + 38. A(C 5,C 6,H 15) 116.26 -0.000141 0.04 116.30 + 39. A(H 16,C 7,H 17) 117.23 0.000028 -0.02 117.21 + 40. A(C 6,C 7,H 17) 121.65 0.000060 -0.01 121.63 + 41. A(C 6,C 7,H 16) 121.13 -0.000088 0.03 121.16 + 42. D(H 10,C 1,C 0,H 9) 180.00 0.000000 0.00 180.00 + 43. D(C 2,C 1,C 0,H 9) -0.00 0.000000 0.00 -0.00 + 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) 0.00 0.000000 0.00 0.00 + 46. D(H 11,C 2,C 1,C 0) 0.00 0.000000 -0.00 0.00 + 47. D(C 3,C 2,C 1,C 0) -180.00 0.000000 -0.00 -180.00 + 48. D(H 11,C 2,C 1,H 10) -180.00 0.000000 -0.00 -180.00 + 49. D(C 3,C 2,C 1,H 10) 0.01 0.000000 -0.00 0.00 + 50. D(H 12,C 3,C 2,H 11) -180.00 0.000000 -0.00 -180.00 + 51. D(H 12,C 3,C 2,C 1) -0.00 0.000000 -0.00 -0.00 + 52. D(C 4,C 3,C 2,H 11) -0.00 0.000000 -0.00 -0.00 + 53. D(C 4,C 3,C 2,C 1) 180.00 0.000000 -0.00 180.00 + 54. D(H 13,C 4,C 3,C 2) 0.00 0.000000 -0.00 0.00 + 55. D(C 5,C 4,C 3,H 12) -0.00 0.000000 -0.00 -0.00 + 56. D(C 5,C 4,C 3,C 2) -180.00 0.000000 -0.00 -180.00 + 57. D(H 13,C 4,C 3,H 12) -180.00 0.000000 -0.00 -180.00 + 58. D(H 14,C 5,C 4,H 13) 180.00 0.000000 -0.00 180.00 + 59. D(H 14,C 5,C 4,C 3) 0.00 0.000000 -0.00 0.00 + 60. D(C 6,C 5,C 4,H 13) 0.00 0.000000 -0.00 0.00 + 61. D(C 6,C 5,C 4,C 3) -180.00 0.000000 -0.00 -180.00 + 62. D(H 15,C 6,C 5,H 14) 180.00 -0.000000 0.00 180.00 + 63. D(H 15,C 6,C 5,C 4) -0.01 -0.000000 0.00 -0.01 + 64. D(C 7,C 6,C 5,H 14) -0.00 -0.000000 0.00 -0.00 + 65. D(C 7,C 6,C 5,C 4) 180.00 -0.000000 0.00 180.00 + 66. D(H 17,C 7,C 6,H 15) 0.00 0.000000 -0.00 0.00 + 67. D(H 17,C 7,C 6,C 5) 180.00 0.000000 -0.00 180.00 + 68. D(H 16,C 7,C 6,H 15) -180.00 0.000000 -0.00 -180.00 + 69. D(H 16,C 7,C 6,C 5) 0.00 0.000000 -0.00 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.060 %) +Internal coordinates : 0.000 s ( 2.121 %) +B/P matrices and projection : 0.001 s (36.426 %) +Hessian update/contruction : 0.000 s (14.369 %) +Making the step : 0.001 s (26.564 %) +Converting the step to Cartesian: 0.000 s ( 2.810 %) +Storing new data : 0.000 s ( 1.379 %) +Checking convergence : 0.000 s ( 1.485 %) +Final printing : 0.000 s (13.733 %) +Total time : 0.002 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 7 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.319395 0.231422 -0.312042 + C 3.136158 -0.232097 0.163677 + C 1.837599 0.240574 -0.258012 + C 0.647086 -0.233247 0.227922 + C -0.647131 0.232792 -0.187481 + C -1.837758 -0.240904 0.298334 + C -3.136089 0.232087 -0.123667 + C -4.319693 -0.230946 0.351592 + H 5.280483 -0.166335 0.046136 + H 4.355622 1.025198 -1.076354 + H 3.142772 -1.028955 0.929831 + H 1.816780 1.037573 -1.024053 + H 0.671854 -1.030312 0.993931 + H -0.671527 1.029856 -0.953498 + H -1.816891 -1.037899 1.064370 + H -3.141821 1.028944 -0.889841 + H -4.356196 -1.024721 1.115909 + H -5.280643 0.166971 -0.006742 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 8.162473 0.437325 -0.589673 + 1 C 6.0000 0 12.011 5.926480 -0.438600 0.309305 + 2 C 6.0000 0 12.011 3.472559 0.454619 -0.487572 + 3 C 6.0000 0 12.011 1.222815 -0.440773 0.430710 + 4 C 6.0000 0 12.011 -1.222901 0.439913 -0.354288 + 5 C 6.0000 0 12.011 -3.472859 -0.455242 0.563770 + 6 C 6.0000 0 12.011 -5.926349 0.438580 -0.233697 + 7 C 6.0000 0 12.011 -8.163038 -0.436426 0.664413 + 8 H 1.0000 0 1.008 9.978666 -0.314328 0.087184 + 9 H 1.0000 0 1.008 8.230932 1.937344 -2.034015 + 10 H 1.0000 0 1.008 5.938978 -1.944443 1.757125 + 11 H 1.0000 0 1.008 3.433216 1.960728 -1.935179 + 12 H 1.0000 0 1.008 1.269620 -1.947007 1.878257 + 13 H 1.0000 0 1.008 -1.269002 1.946145 -1.801850 + 14 H 1.0000 0 1.008 -3.433426 -1.961344 2.011367 + 15 H 1.0000 0 1.008 -5.937181 1.944423 -1.681556 + 16 H 1.0000 0 1.008 -8.232018 -1.936441 2.108763 + 17 H 1.0000 0 1.008 -9.978969 0.315529 -0.012741 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.356910907637 0.00000000 0.00000000 + C 2 1 0 1.444816584553 124.72628101 0.00000000 + C 3 2 1 1.370386699588 124.34624451 180.00450584 + C 4 3 2 1.436923773511 124.59791089 179.99938971 + C 5 4 3 1.370399725391 124.60652987 179.99998829 + C 6 5 4 1.444807206371 124.33498979 180.00059226 + C 7 6 5 1.356904838357 124.73866395 179.99546470 + H 1 2 3 1.100087447810 121.61215583 180.00050832 + H 1 2 3 1.102527193940 121.17355725 0.00000000 + H 2 1 3 1.105448785702 118.94739161 179.99952021 + H 3 2 1 1.105648754852 117.06254298 0.00000000 + H 4 3 2 1.105755594037 118.38665086 0.00000000 + H 5 4 3 1.105752163654 116.99614668 0.00000000 + H 6 5 4 1.105643259624 118.58012638 0.00000000 + H 7 6 5 1.105458309046 116.30051316 0.00000000 + H 8 7 6 1.102538258124 121.15561206 0.00000000 + H 8 7 6 1.100075092829 121.63070517 179.99951781 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.564190003564 0.00000000 0.00000000 + C 2 1 0 2.730307658553 124.72628101 0.00000000 + C 3 2 1 2.589655559790 124.34624451 180.00450584 + C 4 3 2 2.715392407257 124.59791089 179.99938971 + C 5 4 3 2.589680174990 124.60652987 179.99998829 + C 6 5 4 2.730289936357 124.33498979 180.00059226 + C 7 6 5 2.564178534287 124.73866395 179.99546470 + H 1 2 3 2.078863999726 121.61215583 180.00050832 + H 1 2 3 2.083474451748 121.17355725 0.00000000 + H 2 1 3 2.088995460052 118.94739161 179.99952021 + H 3 2 1 2.089373346981 117.06254298 0.00000000 + H 4 3 2 2.089575243781 118.38665086 0.00000000 + H 5 4 3 2.089568761297 116.99614668 0.00000000 + H 6 5 4 2.089362962506 118.58012638 0.00000000 + H 7 6 5 2.089013456564 116.30051316 0.00000000 + H 8 7 6 2.083495360025 121.15561206 0.00000000 + H 8 7 6 2.078840652195 121.63070517 179.99951781 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 + + + ************************************************************ + * 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 ... 18 +Number of basis functions ... 162 +Number of shells ... 78 +Maximum angular momentum ... 2 +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 ... 502 + # of shells in Aux-J ... 170 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2575 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6652 + la=0 lb=0: 848 shell pairs + la=1 lb=0: 962 shell pairs + la=1 lb=1: 289 shell pairs + la=2 lb=0: 284 shell pairs + la=2 lb=1: 166 shell pairs + la=2 lb=2: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.82 + MB left = 4089.18 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.407431459626 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.024e-03 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.004 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 + +Total number of grid points ... 80724 +Total number of batches ... 1269 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4485 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 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 .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 502 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 58 + Basis Dimension Dim .... 162 + Nuclear Repulsion ENuc .... 295.4074314596 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 .... 1 + 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: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 9.4 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 *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -310.1591739806627288 0.00e+00 3.18e-05 1.52e-04 1.18e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -310.1591741340446902 -1.53e-07 1.23e-05 5.82e-05 1.47e-05 0.1 + 3 -310.1591741423437156 -8.30e-09 6.43e-06 3.12e-05 1.71e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 3 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15917414484926 Eh -8439.86020 eV + +Components: +Nuclear Repulsion : 295.40743145962648 Eh 8038.44488 eV +Electronic Energy : -605.56660560447574 Eh -16478.30508 eV +One Electron Energy: -1001.16958496376628 Eh -27243.20942 eV +Two Electron Energy: 395.60297935929054 Eh 10764.90435 eV + +Virial components: +Potential Energy : -616.64473827022812 Eh -16779.75639 eV +Kinetic Energy : 306.48556412537886 Eh 8339.89619 eV +Virial Ratio : 2.01198624160310 + +DFT components: +N(Alpha) : 29.000023005052 electrons +N(Beta) : 29.000023005052 electrons +N(Total) : 58.000046010104 electrons +E(X) : -44.592064373130 Eh +E(C) : -1.876990167814 Eh +E(XC) : -46.469054540943 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 8.2990e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1165e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.4253e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.6380e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7104e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.7815e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.907944 -269.6089 + 1 2.0000 -9.907895 -269.6075 + 2 2.0000 -9.907769 -269.6041 + 3 2.0000 -9.907739 -269.6033 + 4 2.0000 -9.907185 -269.5882 + 5 2.0000 -9.907110 -269.5862 + 6 2.0000 -9.901071 -269.4218 + 7 2.0000 -9.901008 -269.4201 + 8 2.0000 -0.742591 -20.2069 + 9 2.0000 -0.718313 -19.5463 + 10 2.0000 -0.681615 -18.5477 + 11 2.0000 -0.635004 -17.2793 + 12 2.0000 -0.564443 -15.3593 + 13 2.0000 -0.506819 -13.7913 + 14 2.0000 -0.499963 -13.6047 + 15 2.0000 -0.485081 -13.1997 + 16 2.0000 -0.430982 -11.7276 + 17 2.0000 -0.422015 -11.4836 + 18 2.0000 -0.395530 -10.7629 + 19 2.0000 -0.374685 -10.1957 + 20 2.0000 -0.351094 -9.5538 + 21 2.0000 -0.339882 -9.2487 + 22 2.0000 -0.323749 -8.8097 + 23 2.0000 -0.314942 -8.5700 + 24 2.0000 -0.309897 -8.4327 + 25 2.0000 -0.304387 -8.2828 + 26 2.0000 -0.285610 -7.7718 + 27 2.0000 -0.240661 -6.5487 + 28 2.0000 -0.182844 -4.9754 + 29 0.0000 -0.095116 -2.5882 + 30 0.0000 -0.026501 -0.7211 + 31 0.0000 0.027189 0.7399 + 32 0.0000 0.035394 0.9631 + 33 0.0000 0.050690 1.3794 + 34 0.0000 0.062355 1.6968 + 35 0.0000 0.065535 1.7833 + 36 0.0000 0.067893 1.8475 + 37 0.0000 0.088715 2.4141 + 38 0.0000 0.097935 2.6649 + 39 0.0000 0.108092 2.9413 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.049748 + 1 C : -0.013350 + 2 C : -0.003305 + 3 C : 0.001261 + 4 C : 0.001126 + 5 C : -0.003125 + 6 C : -0.013358 + 7 C : -0.049631 + 8 H : 0.036564 + 9 H : 0.029227 + 10 H : 0.004591 + 11 H : -0.002873 + 12 H : -0.002423 + 13 H : -0.002425 + 14 H : -0.002883 + 15 H : 0.004577 + 16 H : 0.029213 + 17 H : 0.036561 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.138797 s : 3.138797 + pz : 0.966489 p : 2.888733 + px : 0.959615 + py : 0.962630 + dz2 : 0.002613 d : 0.022217 + dxz : 0.005187 + dyz : 0.003002 + dx2y2 : 0.006008 + dxy : 0.005407 + + 1 C s : 3.153395 s : 3.153395 + pz : 0.945099 p : 2.827051 + px : 0.939152 + py : 0.942800 + dz2 : 0.003850 d : 0.032904 + dxz : 0.008255 + dyz : 0.003918 + dx2y2 : 0.008508 + dxy : 0.008372 + + 2 C s : 3.178507 s : 3.178507 + pz : 0.942652 p : 2.793288 + px : 0.911756 + py : 0.938879 + dz2 : 0.003639 d : 0.031510 + dxz : 0.007949 + dyz : 0.003855 + dx2y2 : 0.008015 + dxy : 0.008053 + + 3 C s : 3.179963 s : 3.179963 + pz : 0.941189 p : 2.786883 + px : 0.908251 + py : 0.937443 + dz2 : 0.003659 d : 0.031894 + dxz : 0.008111 + dyz : 0.003864 + dx2y2 : 0.008062 + dxy : 0.008198 + + 4 C s : 3.179997 s : 3.179997 + pz : 0.941234 p : 2.786984 + px : 0.908263 + py : 0.937488 + dz2 : 0.003658 d : 0.031893 + dxz : 0.008110 + dyz : 0.003864 + dx2y2 : 0.008063 + dxy : 0.008197 + + 5 C s : 3.178482 s : 3.178482 + pz : 0.942578 p : 2.793133 + px : 0.911751 + py : 0.938804 + dz2 : 0.003639 d : 0.031510 + dxz : 0.007949 + dyz : 0.003855 + dx2y2 : 0.008013 + dxy : 0.008053 + + 6 C s : 3.153410 s : 3.153410 + pz : 0.945118 p : 2.827046 + px : 0.939106 + py : 0.942822 + dz2 : 0.003849 d : 0.032902 + dxz : 0.008256 + dyz : 0.003918 + dx2y2 : 0.008507 + dxy : 0.008373 + + 7 C s : 3.138766 s : 3.138766 + pz : 0.966477 p : 2.888649 + px : 0.959552 + py : 0.962620 + dz2 : 0.002611 d : 0.022217 + dxz : 0.005189 + dyz : 0.003000 + dx2y2 : 0.006008 + dxy : 0.005409 + + 8 H s : 0.940237 s : 0.940237 + pz : 0.005754 p : 0.023200 + px : 0.011488 + py : 0.005957 + + 9 H s : 0.947611 s : 0.947611 + pz : 0.009278 p : 0.023161 + px : 0.004277 + py : 0.009607 + + 10 H s : 0.973159 s : 0.973159 + pz : 0.009091 p : 0.022249 + px : 0.003692 + py : 0.009466 + + 11 H s : 0.980468 s : 0.980468 + pz : 0.009208 p : 0.022404 + px : 0.003624 + py : 0.009572 + + 12 H s : 0.979980 s : 0.979980 + pz : 0.009185 p : 0.022443 + px : 0.003702 + py : 0.009556 + + 13 H s : 0.979982 s : 0.979982 + pz : 0.009185 p : 0.022443 + px : 0.003702 + py : 0.009556 + + 14 H s : 0.980479 s : 0.980479 + pz : 0.009208 p : 0.022404 + px : 0.003624 + py : 0.009572 + + 15 H s : 0.973173 s : 0.973173 + pz : 0.009091 p : 0.022249 + px : 0.003693 + py : 0.009466 + + 16 H s : 0.947627 s : 0.947627 + pz : 0.009277 p : 0.023161 + px : 0.004278 + py : 0.009606 + + 17 H s : 0.940240 s : 0.940240 + pz : 0.005755 p : 0.023200 + px : 0.011486 + py : 0.005958 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.054446 + 1 C : -0.037741 + 2 C : -0.030031 + 3 C : -0.031600 + 4 C : -0.031651 + 5 C : -0.029930 + 6 C : -0.037749 + 7 C : -0.054390 + 8 H : 0.030222 + 9 H : 0.027248 + 10 H : 0.033321 + 11 H : 0.031248 + 12 H : 0.031738 + 13 H : 0.031732 + 14 H : 0.031246 + 15 H : 0.033313 + 16 H : 0.027250 + 17 H : 0.030220 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.901558 s : 2.901558 + pz : 1.014868 p : 3.090740 + px : 1.058613 + py : 1.017259 + dz2 : 0.007029 d : 0.062148 + dxz : 0.014104 + dyz : 0.008498 + dx2y2 : 0.017709 + dxy : 0.014808 + + 1 C s : 2.878280 s : 2.878280 + pz : 1.002034 p : 3.070370 + px : 1.063092 + py : 1.005243 + dz2 : 0.009935 d : 0.089091 + dxz : 0.021812 + dyz : 0.010411 + dx2y2 : 0.024551 + dxy : 0.022381 + + 2 C s : 2.879108 s : 2.879108 + pz : 1.006560 p : 3.065330 + px : 1.049270 + py : 1.009500 + dz2 : 0.009494 d : 0.085593 + dxz : 0.020797 + dyz : 0.010384 + dx2y2 : 0.023560 + dxy : 0.021358 + + 3 C s : 2.876104 s : 2.876104 + pz : 1.007279 p : 3.068428 + px : 1.050966 + py : 1.010183 + dz2 : 0.009607 d : 0.087069 + dxz : 0.021317 + dyz : 0.010415 + dx2y2 : 0.023889 + dxy : 0.021841 + + 4 C s : 2.876110 s : 2.876110 + pz : 1.007300 p : 3.068475 + px : 1.050971 + py : 1.010203 + dz2 : 0.009607 d : 0.087066 + dxz : 0.021315 + dyz : 0.010415 + dx2y2 : 0.023892 + dxy : 0.021838 + + 5 C s : 2.879102 s : 2.879102 + pz : 1.006517 p : 3.065236 + px : 1.049259 + py : 1.009459 + dz2 : 0.009493 d : 0.085591 + dxz : 0.020799 + dyz : 0.010384 + dx2y2 : 0.023555 + dxy : 0.021361 + + 6 C s : 2.878275 s : 2.878275 + pz : 1.002031 p : 3.070383 + px : 1.063112 + py : 1.005240 + dz2 : 0.009934 d : 0.089091 + dxz : 0.021813 + dyz : 0.010410 + dx2y2 : 0.024552 + dxy : 0.022383 + + 7 C s : 2.901548 s : 2.901548 + pz : 1.014845 p : 3.090694 + px : 1.058612 + py : 1.017237 + dz2 : 0.007026 d : 0.062148 + dxz : 0.014107 + dyz : 0.008494 + dx2y2 : 0.017710 + dxy : 0.014811 + + 8 H s : 0.901949 s : 0.901949 + pz : 0.016787 p : 0.067829 + px : 0.033619 + py : 0.017422 + + 9 H s : 0.905172 s : 0.905172 + pz : 0.027987 p : 0.067581 + px : 0.010562 + py : 0.029032 + + 10 H s : 0.902253 s : 0.902253 + pz : 0.026458 p : 0.064426 + px : 0.010361 + py : 0.027607 + + 11 H s : 0.903112 s : 0.903112 + pz : 0.027125 p : 0.065640 + px : 0.010254 + py : 0.028261 + + 12 H s : 0.902759 s : 0.902759 + pz : 0.027013 p : 0.065503 + px : 0.010335 + py : 0.028155 + + 13 H s : 0.902763 s : 0.902763 + pz : 0.027015 p : 0.065505 + px : 0.010334 + py : 0.028156 + + 14 H s : 0.903114 s : 0.903114 + pz : 0.027124 p : 0.065639 + px : 0.010255 + py : 0.028260 + + 15 H s : 0.902263 s : 0.902263 + pz : 0.026459 p : 0.064423 + px : 0.010359 + py : 0.027606 + + 16 H s : 0.905174 s : 0.905174 + pz : 0.027985 p : 0.067576 + px : 0.010561 + py : 0.029030 + + 17 H s : 0.901951 s : 0.901951 + pz : 0.016790 p : 0.067829 + px : 0.033613 + py : 0.017426 + + + + ***************************** + * 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 6.0497 6.0000 -0.0497 3.9091 3.9091 -0.0000 + 1 C 6.0133 6.0000 -0.0133 4.0135 4.0135 -0.0000 + 2 C 6.0033 6.0000 -0.0033 3.8679 3.8679 -0.0000 + 3 C 5.9987 6.0000 0.0013 3.8633 3.8633 -0.0000 + 4 C 5.9989 6.0000 0.0011 3.8633 3.8633 -0.0000 + 5 C 6.0031 6.0000 -0.0031 3.8678 3.8678 -0.0000 + 6 C 6.0134 6.0000 -0.0134 4.0135 4.0135 -0.0000 + 7 C 6.0496 6.0000 -0.0496 3.9090 3.9090 0.0000 + 8 H 0.9634 1.0000 0.0366 0.9747 0.9747 -0.0000 + 9 H 0.9708 1.0000 0.0292 0.9829 0.9829 -0.0000 + 10 H 0.9954 1.0000 0.0046 0.9851 0.9851 0.0000 + 11 H 1.0029 1.0000 -0.0029 0.9944 0.9944 0.0000 + 12 H 1.0024 1.0000 -0.0024 0.9941 0.9941 -0.0000 + 13 H 1.0024 1.0000 -0.0024 0.9941 0.9941 -0.0000 + 14 H 1.0029 1.0000 -0.0029 0.9944 0.9944 0.0000 + 15 H 0.9954 1.0000 0.0046 0.9851 0.9851 -0.0000 + 16 H 0.9708 1.0000 0.0292 0.9829 0.9829 -0.0000 + 17 H 0.9634 1.0000 0.0366 0.9747 0.9747 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8334 B( 0-C , 3-C ) : 0.1172 B( 0-C , 8-H ) : 0.9429 +B( 0-C , 9-H ) : 0.9473 B( 1-C , 2-C ) : 1.1687 B( 1-C , 10-H ) : 0.9563 +B( 2-C , 3-C ) : 1.6033 B( 2-C , 5-C ) : 0.1017 B( 2-C , 11-H ) : 0.9608 +B( 3-C , 4-C ) : 1.1775 B( 3-C , 12-H ) : 0.9634 B( 4-C , 5-C ) : 1.6033 +B( 4-C , 7-C ) : 0.1172 B( 4-C , 13-H ) : 0.9634 B( 5-C , 6-C ) : 1.1687 +B( 5-C , 14-H ) : 0.9608 B( 6-C , 7-C ) : 1.8334 B( 6-C , 15-H ) : 0.9563 +B( 7-C , 16-H ) : 0.9473 B( 7-C , 17-H ) : 0.9430 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.968 sec +Sum of individual times .... 0.869 sec ( 89.8%) + +SCF preparation .... 0.489 sec ( 50.6%) +Fock matrix formation .... 0.302 sec ( 31.2%) + Startup .... 0.001 sec ( 0.5% of F) + Split-RI-J .... 0.109 sec ( 36.0% of F) + XC integration .... 0.226 sec ( 74.8% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.067 sec ( 29.5% of XC) + Density eval. .... 0.034 sec ( 14.8% of XC) + XC-Functional eval. .... 0.013 sec ( 5.9% of XC) + XC-Potential eval. .... 0.048 sec ( 21.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.004 sec ( 0.4%) +Total Energy calculation .... 0.002 sec ( 0.2%) +Population analysis .... 0.031 sec ( 3.2%) +Orbital Transformation .... 0.007 sec ( 0.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.009 sec ( 0.9%) +SOSCF solution .... 0.025 sec ( 2.5%) +Finished LeanSCF after 1.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.013862706 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.173036850610 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 18 +Number of basis functions ... 162 +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 ... -0.000085 -0.000063 0.037858 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... 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 : -310.1591741448492598 Eh +Basis : AO + X Y Z +Electronic contribution: -0.001289806 -0.000762054 0.000765656 +Nuclear contribution : 0.000826823 0.000611382 -0.000608814 + ----------------------------------------- +Total Dipole Moment : -0.000462983 -0.000150672 0.000156842 + ----------------------------------------- +Magnitude (a.u.) : 0.000511521 +Magnitude (Debye) : 0.001300184 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.645880 0.018738 0.018210 +Rotational constants in MHz : 19363.008344 561.765408 545.926816 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.000472 0.000196 0.000000 +x,y,z [Debye]: -0.001200 0.000499 0.000000 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 7.6 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.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. Caldeweyher, E.; Bannwarth, C.; Grimme, S. + Extension of the D3 dispersion coefficient model + J. Chem. Phys. 2017 147 , 034112 + doi.org/10.1063/1.4993215 + 3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S. + A generally applicable atomic-charge dependent London dispersion correction + J. Chem. Phys. 2019 150 , 154122 + doi.org/10.1063/1.5090222 + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +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 ... 34.682 sec (= 0.578 min) +Startup calculation ... 7.964 sec (= 0.133 min) 23.0 % +SCF iterations ... 17.771 sec (= 0.296 min) 51.2 % +Property calculations ... 0.611 sec (= 0.010 min) 1.8 % +SCF Gradient evaluation ... 8.313 sec (= 0.139 min) 24.0 % +Geometry relaxation ... 0.023 sec (= 0.000 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 39 seconds 911 msec diff --git a/Butadien/alt_p_{0,4}/orca_sscc.out b/Butadien/alt_p_{0,4}/orca_sscc.out new file mode 100644 index 0000000..dfe3baa --- /dev/null +++ b/Butadien/alt_p_{0,4}/orca_sscc.out @@ -0,0 +1,3327 @@ + + ***************** + * 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 15:14:34 2026 + * Host name: algochem-pc1 + * Process ID: 87036 + * Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,4} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.319395 0.231422 -0.312042 + C 3.136158 -0.232097 0.163677 + C 1.837599 0.240574 -0.258012 + C 0.647086 -0.233247 0.227922 + C -0.647131 0.232792 -0.187481 + C -1.837758 -0.240904 0.298334 + C -3.136089 0.232087 -0.123667 + C -4.319693 -0.230946 0.351592 + H 5.280483 -0.166335 0.046136 + H 4.355622 1.025198 -1.076354 + H 3.142772 -1.028955 0.929831 + H 1.816780 1.037573 -1.024053 + H 0.671854 -1.030312 0.993931 + H -0.671527 1.029856 -0.953498 + H -1.816891 -1.037899 1.064370 + H -3.141821 1.028944 -0.889841 + H -4.356196 -1.024721 1.115909 + H -5.280643 0.166971 -0.006742 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 8.162474 0.437324 -0.589674 + 1 C 6.0000 0 12.011 5.926480 -0.438600 0.309305 + 2 C 6.0000 0 12.011 3.472559 0.454619 -0.487572 + 3 C 6.0000 0 12.011 1.222815 -0.440773 0.430710 + 4 C 6.0000 0 12.011 -1.222900 0.439913 -0.354288 + 5 C 6.0000 0 12.011 -3.472859 -0.455243 0.563770 + 6 C 6.0000 0 12.011 -5.926349 0.438581 -0.233697 + 7 C 6.0000 0 12.011 -8.163037 -0.436425 0.664413 + 8 H 1.0000 0 1.008 9.978667 -0.314328 0.087184 + 9 H 1.0000 0 1.008 8.230933 1.937343 -2.034014 + 10 H 1.0000 0 1.008 5.938978 -1.944443 1.757126 + 11 H 1.0000 0 1.008 3.433217 1.960729 -1.935180 + 12 H 1.0000 0 1.008 1.269620 -1.947008 1.878257 + 13 H 1.0000 0 1.008 -1.269002 1.946146 -1.801850 + 14 H 1.0000 0 1.008 -3.433426 -1.961345 2.011368 + 15 H 1.0000 0 1.008 -5.937181 1.944422 -1.681556 + 16 H 1.0000 0 1.008 -8.232017 -1.936442 2.108762 + 17 H 1.0000 0 1.008 -9.978969 0.315529 -0.012741 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.356911282469 0.00000000 0.00000000 + C 2 1 0 1.444816584707 124.72630819 0.00000000 + C 3 2 1 1.370386586174 124.34623100 180.00450441 + C 4 3 2 1.436923674041 124.59788962 179.99939650 + C 5 4 3 1.370400221749 124.60651851 179.99993900 + C 6 5 4 1.444807501241 124.33496668 180.00054962 + C 7 6 5 1.356904235746 124.73864017 179.99548622 + H 1 2 3 1.100087384928 121.61217377 180.00045999 + H 1 2 3 1.102526900828 121.17352231 0.00000000 + H 2 1 3 1.105449396796 118.94734593 179.99950878 + H 3 2 1 1.105648972524 117.06250914 0.00000000 + H 4 3 2 1.105755785031 118.38666833 0.00000000 + H 5 4 3 1.105752336286 116.99616279 0.00000000 + H 6 5 4 1.105643529810 118.58013742 0.00000000 + H 7 6 5 1.105457612281 116.30051516 0.00000000 + H 8 7 6 1.102538750395 121.15562930 0.00000000 + H 8 7 6 1.100075496021 121.63073391 179.99953691 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.564190711894 0.00000000 0.00000000 + C 2 1 0 2.730307658843 124.72630819 0.00000000 + C 3 2 1 2.589655345468 124.34623100 180.00450441 + C 4 3 2 2.715392219285 124.59788962 179.99939650 + C 5 4 3 2.589681112971 124.60651851 179.99993900 + C 6 5 4 2.730290493581 124.33496668 180.00054962 + C 7 6 5 2.564177395518 124.73864017 179.99548622 + H 1 2 3 2.078863880895 121.61217377 180.00045999 + H 1 2 3 2.083473897846 121.17352231 0.00000000 + H 2 1 3 2.088996614852 118.94734593 179.99950878 + H 3 2 1 2.089373758321 117.06250914 0.00000000 + H 4 3 2 2.089575604708 118.38666833 0.00000000 + H 5 4 3 2.089569087523 116.99616279 0.00000000 + H 6 5 4 2.089363473082 118.58013742 0.00000000 + H 7 6 5 2.089012139869 116.30051516 0.00000000 + H 8 7 6 2.083496290283 121.15562930 0.00000000 + H 8 7 6 2.078841414117 121.63073391 179.99953691 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 + + + ************************************************************ + * 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 ... 18 +Number of basis functions ... 1110 +Number of shells ... 350 +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 ... 5640 + # of shells in Aux-J ... 1300 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5640 + # of shells in Aux-JK ... 1300 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5640 + # of shells in Aux-C ... 1300 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 350 + => 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 ... 61425 +Shell pairs after pre-screening ... 38212 +Total number of primitive shell pairs ... 115706 +Primitive shell pairs kept ... 57031 + la=0 lb=0: 5736 shell pairs + la=1 lb=0: 9152 shell pairs + la=1 lb=1: 3758 shell pairs + la=2 lb=0: 5544 shell pairs + la=2 lb=1: 4488 shell pairs + la=2 lb=2: 1370 shell pairs + la=3 lb=0: 2660 shell pairs + la=3 lb=1: 2144 shell pairs + la=3 lb=2: 1260 shell pairs + la=3 lb=3: 322 shell pairs + la=4 lb=0: 694 shell pairs + la=4 lb=1: 548 shell pairs + la=4 lb=2: 352 shell pairs + la=4 lb=3: 158 shell pairs + la=4 lb=4: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 1110 fit in memory +:Max Core in MB = 4096.00 + MB in use = 54.23 + MB left = 4041.77 + MB needed = 18.82 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.7 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.4 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.4 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.407420723165 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.208e-05 +Time for diagonalization ... 0.135 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.085 sec +Total time needed ... 0.229 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 ... 84972 +Total number of batches ... 1336 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4721 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 6.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 114.4 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 .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 5640 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 58 + Basis Dimension Dim .... 1110 + Nuclear Repulsion ENuc .... 295.4074207232 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 ( 0.3 sec) +Making the grid ... done ( 0.4 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 57.999241641 + EX = -43.727393109 + EC = -1.854706691 + EX+EC = -45.582099801 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.4 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 2.5 sec +Maximum memory used throughout the entire GUESS-calculation: 93.7 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 -310.3275399209285865 0.00e+00 6.29e-04 2.37e-02 1.28e-01 0.700 5.7 +Warning: op=0 Small HOMO/LUMO gap ( 0.084) - skipping pre-diagonalization + Will do a full diagonalization + 2 -310.4188069666631122 -9.13e-02 4.75e-04 1.37e-02 6.39e-02 0.700 3.4 + ***Turning on AO-DIIS*** + 3 -310.4543457044681531 -3.55e-02 2.06e-04 3.54e-03 2.16e-02 0.700 2.9 + 4 -310.4741508808867252 -1.98e-02 3.87e-04 9.48e-03 8.65e-03 0.000 2.7 + 5 -310.5178747889312376 -4.37e-02 8.38e-05 1.76e-03 6.11e-03 0.000 2.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -310.5183399773472388 -4.65e-04 3.33e-05 6.77e-04 1.53e-03 2.8 + *** Restarting incremental Fock matrix formation *** + 7 -310.5183788248128280 -3.88e-05 3.21e-05 6.35e-04 3.92e-04 2.7 + 8 -310.5183653475002643 1.35e-05 1.35e-05 4.62e-04 1.15e-03 2.3 + 9 -310.5183857521577124 -2.04e-05 8.68e-06 1.55e-04 2.12e-04 2.4 + 10 -310.5183842594539669 1.49e-06 3.90e-06 1.41e-04 2.41e-04 2.3 + 11 -310.5183862435571314 -1.98e-06 2.99e-06 8.53e-05 6.69e-05 2.3 + 12 -310.5183863998003631 -1.56e-07 1.65e-06 6.35e-05 7.63e-05 2.2 + 13 -310.5183863096906975 9.01e-08 5.96e-07 1.63e-05 6.62e-06 2.3 + 14 -310.5183862536696893 5.60e-08 5.38e-07 1.48e-05 8.84e-06 2.1 + 15 -310.5183863161301474 -6.25e-08 1.01e-06 2.14e-05 7.44e-07 2.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.51838616497008 Eh -8449.63486 eV + +Components: +Nuclear Repulsion : 295.40742072316488 Eh 8038.44458 eV +Electronic Energy : -605.92580688813496 Eh -16488.07944 eV +One Electron Energy: -1001.69257760202470 Eh -27257.44078 eV +Two Electron Energy: 395.76677071388974 Eh 10769.36133 eV + +Virial components: +Potential Energy : -619.24221788398245 Eh -16850.43741 eV +Kinetic Energy : 308.72383171901231 Eh 8400.80255 eV +Virial Ratio : 2.00581281476058 + +DFT components: +N(Alpha) : 29.000039238909 electrons +N(Beta) : 29.000039238909 electrons +N(Total) : 58.000078477819 electrons +E(X) : -44.688391937148 Eh +E(C) : -1.859819530163 Eh +E(XC) : -46.548211467310 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.2460e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.1359e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0094e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5265e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.4413e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.2345e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.901547 -269.4348 + 1 2.0000 -9.901294 -269.4279 + 2 2.0000 -9.900894 -269.4170 + 3 2.0000 -9.900887 -269.4168 + 4 2.0000 -9.900453 -269.4050 + 5 2.0000 -9.900434 -269.4045 + 6 2.0000 -9.891145 -269.1517 + 7 2.0000 -9.891140 -269.1516 + 8 2.0000 -0.753175 -20.4949 + 9 2.0000 -0.728857 -19.8332 + 10 2.0000 -0.692036 -18.8313 + 11 2.0000 -0.645096 -17.5540 + 12 2.0000 -0.573471 -15.6049 + 13 2.0000 -0.515325 -14.0227 + 14 2.0000 -0.506917 -13.7939 + 15 2.0000 -0.492624 -13.4050 + 16 2.0000 -0.435159 -11.8413 + 17 2.0000 -0.426434 -11.6039 + 18 2.0000 -0.399766 -10.8782 + 19 2.0000 -0.378626 -10.3029 + 20 2.0000 -0.355012 -9.6604 + 21 2.0000 -0.343110 -9.3365 + 22 2.0000 -0.327347 -8.9076 + 23 2.0000 -0.319117 -8.6836 + 24 2.0000 -0.313663 -8.5352 + 25 2.0000 -0.308106 -8.3840 + 26 2.0000 -0.289906 -7.8888 + 27 2.0000 -0.245124 -6.6702 + 28 2.0000 -0.187471 -5.1013 + 29 0.0000 -0.100579 -2.7369 + 30 0.0000 -0.034564 -0.9405 + 31 0.0000 -0.007989 -0.2174 + 32 0.0000 0.001722 0.0469 + 33 0.0000 0.004599 0.1251 + 34 0.0000 0.007658 0.2084 + 35 0.0000 0.011320 0.3080 + 36 0.0000 0.014969 0.4073 + 37 0.0000 0.019690 0.5358 + 38 0.0000 0.040416 1.0998 + 39 0.0000 0.044545 1.2121 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.215741 + 1 C : -0.057992 + 2 C : -0.069868 + 3 C : -0.063029 + 4 C : -0.063045 + 5 C : -0.069907 + 6 C : -0.058002 + 7 C : -0.215681 + 8 H : 0.107429 + 9 H : 0.090431 + 10 H : 0.080256 + 11 H : 0.063635 + 12 H : 0.064921 + 13 H : 0.064920 + 14 H : 0.063632 + 15 H : 0.080215 + 16 H : 0.090406 + 17 H : 0.107420 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.228222 s : 3.228222 + pz : 0.972009 p : 2.921098 + px : 0.974899 + py : 0.974190 + dz2 : 0.007351 d : 0.060680 + dxz : 0.013071 + dyz : 0.009565 + dx2y2 : 0.016978 + dxy : 0.013715 + f0 : 0.000422 f : 0.005317 + f+1 : 0.000781 + f-1 : 0.000551 + f+2 : 0.000992 + f-2 : 0.000808 + f+3 : 0.000923 + f-3 : 0.000840 + g0 : 0.000031 g : 0.000424 + g+1 : 0.000046 + g-1 : 0.000010 + g+2 : 0.000061 + g-2 : 0.000018 + g+3 : 0.000041 + g-3 : 0.000088 + g+4 : 0.000053 + g-4 : 0.000075 + + 1 C s : 3.163707 s : 3.163707 + pz : 0.941759 p : 2.776409 + px : 0.891975 + py : 0.942676 + dz2 : 0.012314 d : 0.109360 + dxz : 0.027712 + dyz : 0.012017 + dx2y2 : 0.029881 + dxy : 0.027435 + f0 : 0.000532 f : 0.008020 + f+1 : 0.001336 + f-1 : 0.000671 + f+2 : 0.001360 + f-2 : 0.001167 + f+3 : 0.001807 + f-3 : 0.001148 + g0 : 0.000045 g : 0.000496 + g+1 : 0.000047 + g-1 : 0.000010 + g+2 : 0.000072 + g-2 : 0.000027 + g+3 : 0.000052 + g-3 : 0.000088 + g+4 : 0.000078 + g-4 : 0.000077 + + 2 C s : 3.176835 s : 3.176835 + pz : 0.938820 p : 2.777371 + px : 0.899620 + py : 0.938931 + dz2 : 0.011898 d : 0.107288 + dxz : 0.027812 + dyz : 0.011392 + dx2y2 : 0.028644 + dxy : 0.027543 + f0 : 0.000537 f : 0.007893 + f+1 : 0.001256 + f-1 : 0.000669 + f+2 : 0.001368 + f-2 : 0.001175 + f+3 : 0.001723 + f-3 : 0.001164 + g0 : 0.000043 g : 0.000481 + g+1 : 0.000046 + g-1 : 0.000010 + g+2 : 0.000069 + g-2 : 0.000026 + g+3 : 0.000051 + g-3 : 0.000086 + g+4 : 0.000074 + g-4 : 0.000076 + + 3 C s : 3.175078 s : 3.175078 + pz : 0.938946 p : 2.772663 + px : 0.894544 + py : 0.939174 + dz2 : 0.011396 d : 0.106798 + dxz : 0.028102 + dyz : 0.012027 + dx2y2 : 0.027585 + dxy : 0.027688 + f0 : 0.000540 f : 0.008002 + f+1 : 0.001294 + f-1 : 0.000676 + f+2 : 0.001384 + f-2 : 0.001177 + f+3 : 0.001758 + f-3 : 0.001173 + g0 : 0.000044 g : 0.000489 + g+1 : 0.000047 + g-1 : 0.000010 + g+2 : 0.000070 + g-2 : 0.000027 + g+3 : 0.000052 + g-3 : 0.000087 + g+4 : 0.000076 + g-4 : 0.000077 + + 4 C s : 3.175175 s : 3.175175 + pz : 0.938948 p : 2.772580 + px : 0.894454 + py : 0.939178 + dz2 : 0.011393 d : 0.106799 + dxz : 0.028104 + dyz : 0.012030 + dx2y2 : 0.027581 + dxy : 0.027690 + f0 : 0.000540 f : 0.008002 + f+1 : 0.001294 + f-1 : 0.000676 + f+2 : 0.001384 + f-2 : 0.001177 + f+3 : 0.001758 + f-3 : 0.001174 + g0 : 0.000044 g : 0.000489 + g+1 : 0.000047 + g-1 : 0.000010 + g+2 : 0.000070 + g-2 : 0.000026 + g+3 : 0.000052 + g-3 : 0.000087 + g+4 : 0.000076 + g-4 : 0.000077 + + 5 C s : 3.176846 s : 3.176846 + pz : 0.938816 p : 2.777405 + px : 0.899665 + py : 0.938924 + dz2 : 0.011899 d : 0.107281 + dxz : 0.027809 + dyz : 0.011391 + dx2y2 : 0.028643 + dxy : 0.027540 + f0 : 0.000537 f : 0.007893 + f+1 : 0.001256 + f-1 : 0.000669 + f+2 : 0.001368 + f-2 : 0.001175 + f+3 : 0.001723 + f-3 : 0.001164 + g0 : 0.000043 g : 0.000482 + g+1 : 0.000046 + g-1 : 0.000010 + g+2 : 0.000069 + g-2 : 0.000026 + g+3 : 0.000051 + g-3 : 0.000086 + g+4 : 0.000074 + g-4 : 0.000076 + + 6 C s : 3.163712 s : 3.163712 + pz : 0.941762 p : 2.776410 + px : 0.891969 + py : 0.942679 + dz2 : 0.012313 d : 0.109365 + dxz : 0.027719 + dyz : 0.012011 + dx2y2 : 0.029881 + dxy : 0.027442 + f0 : 0.000532 f : 0.008020 + f+1 : 0.001336 + f-1 : 0.000670 + f+2 : 0.001360 + f-2 : 0.001167 + f+3 : 0.001807 + f-3 : 0.001148 + g0 : 0.000045 g : 0.000496 + g+1 : 0.000047 + g-1 : 0.000010 + g+2 : 0.000072 + g-2 : 0.000026 + g+3 : 0.000052 + g-3 : 0.000088 + g+4 : 0.000078 + g-4 : 0.000077 + + 7 C s : 3.228159 s : 3.228159 + pz : 0.972041 p : 2.921109 + px : 0.974847 + py : 0.974221 + dz2 : 0.007345 d : 0.060672 + dxz : 0.013076 + dyz : 0.009559 + dx2y2 : 0.016971 + dxy : 0.013721 + f0 : 0.000423 f : 0.005317 + f+1 : 0.000781 + f-1 : 0.000550 + f+2 : 0.000992 + f-2 : 0.000808 + f+3 : 0.000923 + f-3 : 0.000840 + g0 : 0.000031 g : 0.000424 + g+1 : 0.000046 + g-1 : 0.000010 + g+2 : 0.000061 + g-2 : 0.000018 + g+3 : 0.000041 + g-3 : 0.000088 + g+4 : 0.000053 + g-4 : 0.000075 + + 8 H s : 0.844486 s : 0.844486 + pz : 0.015553 p : 0.044286 + px : 0.013457 + py : 0.015276 + dz2 : 0.000442 d : 0.003770 + dxz : 0.001044 + dyz : 0.000341 + dx2y2 : 0.000937 + dxy : 0.001007 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000006 + f-1 : 0.000002 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000007 + f-3 : 0.000004 + + 9 H s : 0.860568 s : 0.860568 + pz : 0.017171 p : 0.045173 + px : 0.010934 + py : 0.017068 + dz2 : 0.001147 d : 0.003800 + dxz : 0.000741 + dyz : 0.000576 + dx2y2 : 0.000534 + dxy : 0.000801 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000008 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000002 + + 10 H s : 0.871958 s : 0.871958 + pz : 0.016190 p : 0.043906 + px : 0.011633 + py : 0.016083 + dz2 : 0.001149 d : 0.003852 + dxz : 0.000808 + dyz : 0.000470 + dx2y2 : 0.000557 + dxy : 0.000869 + f0 : 0.000006 f : 0.000028 + f+1 : 0.000002 + f-1 : 0.000007 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000002 + + 11 H s : 0.887081 s : 0.887081 + pz : 0.016770 p : 0.045272 + px : 0.011777 + py : 0.016725 + dz2 : 0.001193 d : 0.003982 + dxz : 0.000814 + dyz : 0.000505 + dx2y2 : 0.000593 + dxy : 0.000877 + f0 : 0.000006 f : 0.000030 + f+1 : 0.000002 + f-1 : 0.000008 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000002 + + 12 H s : 0.885762 s : 0.885762 + pz : 0.016795 p : 0.045313 + px : 0.011762 + py : 0.016756 + dz2 : 0.001188 d : 0.003974 + dxz : 0.000807 + dyz : 0.000512 + dx2y2 : 0.000600 + dxy : 0.000868 + f0 : 0.000006 f : 0.000030 + f+1 : 0.000002 + f-1 : 0.000007 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000002 + + 13 H s : 0.885757 s : 0.885757 + pz : 0.016796 p : 0.045318 + px : 0.011765 + py : 0.016757 + dz2 : 0.001188 d : 0.003975 + dxz : 0.000807 + dyz : 0.000512 + dx2y2 : 0.000600 + dxy : 0.000869 + f0 : 0.000006 f : 0.000030 + f+1 : 0.000002 + f-1 : 0.000007 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000002 + + 14 H s : 0.887091 s : 0.887091 + pz : 0.016768 p : 0.045266 + px : 0.011774 + py : 0.016724 + dz2 : 0.001192 d : 0.003981 + dxz : 0.000814 + dyz : 0.000505 + dx2y2 : 0.000593 + dxy : 0.000877 + f0 : 0.000006 f : 0.000030 + f+1 : 0.000002 + f-1 : 0.000008 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000002 + + 15 H s : 0.871997 s : 0.871997 + pz : 0.016190 p : 0.043908 + px : 0.011635 + py : 0.016083 + dz2 : 0.001149 d : 0.003852 + dxz : 0.000808 + dyz : 0.000470 + dx2y2 : 0.000557 + dxy : 0.000869 + f0 : 0.000006 f : 0.000028 + f+1 : 0.000002 + f-1 : 0.000007 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000002 + + 16 H s : 0.860592 s : 0.860592 + pz : 0.017172 p : 0.045173 + px : 0.010933 + py : 0.017069 + dz2 : 0.001147 d : 0.003800 + dxz : 0.000741 + dyz : 0.000576 + dx2y2 : 0.000534 + dxy : 0.000801 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000002 + f-1 : 0.000008 + f+2 : 0.000002 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000002 + + 17 H s : 0.844492 s : 0.844492 + pz : 0.015553 p : 0.044289 + px : 0.013460 + py : 0.015276 + dz2 : 0.000442 d : 0.003770 + dxz : 0.001043 + dyz : 0.000341 + dx2y2 : 0.000937 + dxy : 0.001007 + f0 : 0.000002 f : 0.000029 + f+1 : 0.000006 + f-1 : 0.000002 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000007 + f-3 : 0.000004 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.263441 + 1 C : 0.043107 + 2 C : 0.080150 + 3 C : 0.077254 + 4 C : 0.077250 + 5 C : 0.080174 + 6 C : 0.043076 + 7 C : 0.263434 + 8 H : -0.112640 + 9 H : -0.109837 + 10 H : -0.083005 + 11 H : -0.079939 + 12 H : -0.078515 + 13 H : -0.078516 + 14 H : -0.079948 + 15 H : -0.083004 + 16 H : -0.109834 + 17 H : -0.112647 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.627390 s : 2.627390 + pz : 0.869595 p : 2.743756 + px : 0.997657 + py : 0.876505 + dz2 : 0.038817 d : 0.333299 + dxz : 0.070857 + dyz : 0.050758 + dx2y2 : 0.098125 + dxy : 0.074742 + f0 : 0.002286 f : 0.030411 + f+1 : 0.006142 + f-1 : 0.001382 + f+2 : 0.003707 + f-2 : 0.004785 + f+3 : 0.007484 + f-3 : 0.004625 + g0 : 0.000211 g : 0.001702 + g+1 : 0.000186 + g-1 : 0.000076 + g+2 : 0.000135 + g-2 : 0.000178 + g+3 : 0.000222 + g-3 : 0.000217 + g+4 : 0.000266 + g-4 : 0.000212 + + 1 C s : 2.614762 s : 2.614762 + pz : 0.866582 p : 2.747325 + px : 1.007856 + py : 0.872887 + dz2 : 0.058236 d : 0.543363 + dxz : 0.132698 + dyz : 0.069811 + dx2y2 : 0.147978 + dxy : 0.134640 + f0 : 0.003365 f : 0.048910 + f+1 : 0.010582 + f-1 : 0.001659 + f+2 : 0.005289 + f-2 : 0.007681 + f+3 : 0.013562 + f-3 : 0.006772 + g0 : 0.000307 g : 0.002534 + g+1 : 0.000262 + g-1 : 0.000099 + g+2 : 0.000217 + g-2 : 0.000232 + g+3 : 0.000314 + g-3 : 0.000297 + g+4 : 0.000476 + g-4 : 0.000331 + + 2 C s : 2.608107 s : 2.608107 + pz : 0.862014 p : 2.731664 + px : 1.001102 + py : 0.868547 + dz2 : 0.056405 d : 0.528721 + dxz : 0.128673 + dyz : 0.070540 + dx2y2 : 0.142630 + dxy : 0.130473 + f0 : 0.003351 f : 0.048869 + f+1 : 0.010285 + f-1 : 0.001755 + f+2 : 0.005501 + f-2 : 0.007689 + f+3 : 0.013441 + f-3 : 0.006846 + g0 : 0.000303 g : 0.002488 + g+1 : 0.000264 + g-1 : 0.000096 + g+2 : 0.000217 + g-2 : 0.000216 + g+3 : 0.000301 + g-3 : 0.000290 + g+4 : 0.000467 + g-4 : 0.000335 + + 3 C s : 2.605877 s : 2.605877 + pz : 0.861833 p : 2.732263 + px : 1.002103 + py : 0.868327 + dz2 : 0.056229 d : 0.532720 + dxz : 0.130935 + dyz : 0.070477 + dx2y2 : 0.142493 + dxy : 0.132586 + f0 : 0.003393 f : 0.049363 + f+1 : 0.010510 + f-1 : 0.001735 + f+2 : 0.005509 + f-2 : 0.007681 + f+3 : 0.013627 + f-3 : 0.006908 + g0 : 0.000305 g : 0.002523 + g+1 : 0.000267 + g-1 : 0.000096 + g+2 : 0.000218 + g-2 : 0.000222 + g+3 : 0.000309 + g-3 : 0.000290 + g+4 : 0.000474 + g-4 : 0.000341 + + 4 C s : 2.605875 s : 2.605875 + pz : 0.861822 p : 2.732249 + px : 1.002110 + py : 0.868317 + dz2 : 0.056230 d : 0.532743 + dxz : 0.130944 + dyz : 0.070470 + dx2y2 : 0.142504 + dxy : 0.132595 + f0 : 0.003393 f : 0.049362 + f+1 : 0.010509 + f-1 : 0.001735 + f+2 : 0.005509 + f-2 : 0.007680 + f+3 : 0.013627 + f-3 : 0.006909 + g0 : 0.000305 g : 0.002523 + g+1 : 0.000267 + g-1 : 0.000096 + g+2 : 0.000218 + g-2 : 0.000222 + g+3 : 0.000309 + g-3 : 0.000290 + g+4 : 0.000474 + g-4 : 0.000341 + + 5 C s : 2.608109 s : 2.608109 + pz : 0.862021 p : 2.731667 + px : 1.001092 + py : 0.868555 + dz2 : 0.056400 d : 0.528692 + dxz : 0.128667 + dyz : 0.070547 + dx2y2 : 0.142610 + dxy : 0.130468 + f0 : 0.003351 f : 0.048871 + f+1 : 0.010287 + f-1 : 0.001755 + f+2 : 0.005499 + f-2 : 0.007692 + f+3 : 0.013442 + f-3 : 0.006845 + g0 : 0.000303 g : 0.002488 + g+1 : 0.000264 + g-1 : 0.000096 + g+2 : 0.000217 + g-2 : 0.000216 + g+3 : 0.000301 + g-3 : 0.000290 + g+4 : 0.000467 + g-4 : 0.000335 + + 6 C s : 2.614761 s : 2.614761 + pz : 0.866564 p : 2.747332 + px : 1.007901 + py : 0.872868 + dz2 : 0.058227 d : 0.543387 + dxz : 0.132724 + dyz : 0.069797 + dx2y2 : 0.147971 + dxy : 0.134668 + f0 : 0.003365 f : 0.048909 + f+1 : 0.010581 + f-1 : 0.001659 + f+2 : 0.005289 + f-2 : 0.007679 + f+3 : 0.013562 + f-3 : 0.006773 + g0 : 0.000307 g : 0.002534 + g+1 : 0.000262 + g-1 : 0.000099 + g+2 : 0.000217 + g-2 : 0.000232 + g+3 : 0.000314 + g-3 : 0.000297 + g+4 : 0.000476 + g-4 : 0.000331 + + 7 C s : 2.627393 s : 2.627393 + pz : 0.869592 p : 2.743785 + px : 0.997693 + py : 0.876501 + dz2 : 0.038795 d : 0.333275 + dxz : 0.070889 + dyz : 0.050717 + dx2y2 : 0.098097 + dxy : 0.074777 + f0 : 0.002287 f : 0.030411 + f+1 : 0.006140 + f-1 : 0.001381 + f+2 : 0.003708 + f-2 : 0.004782 + f+3 : 0.007483 + f-3 : 0.004629 + g0 : 0.000211 g : 0.001702 + g+1 : 0.000186 + g-1 : 0.000076 + g+2 : 0.000135 + g-2 : 0.000177 + g+3 : 0.000221 + g-3 : 0.000217 + g+4 : 0.000266 + g-4 : 0.000213 + + 8 H s : 0.814240 s : 0.814240 + pz : 0.070710 p : 0.238872 + px : 0.096317 + py : 0.071845 + dz2 : 0.007459 d : 0.057928 + dxz : 0.015000 + dyz : 0.004633 + dx2y2 : 0.015889 + dxy : 0.014946 + f0 : 0.000117 f : 0.001601 + f+1 : 0.000306 + f-1 : 0.000056 + f+2 : 0.000220 + f-2 : 0.000210 + f+3 : 0.000410 + f-3 : 0.000282 + + 9 H s : 0.811710 s : 0.811710 + pz : 0.090533 p : 0.238454 + px : 0.055364 + py : 0.092557 + dz2 : 0.015059 d : 0.058082 + dxz : 0.010676 + dyz : 0.012533 + dx2y2 : 0.008280 + dxy : 0.011534 + f0 : 0.000226 f : 0.001592 + f+1 : 0.000082 + f-1 : 0.000389 + f+2 : 0.000240 + f-2 : 0.000384 + f+3 : 0.000161 + f-3 : 0.000110 + + 10 H s : 0.794314 s : 0.794314 + pz : 0.087482 p : 0.227951 + px : 0.050732 + py : 0.089737 + dz2 : 0.014637 d : 0.059131 + dxz : 0.010975 + dyz : 0.013258 + dx2y2 : 0.008386 + dxy : 0.011876 + f0 : 0.000219 f : 0.001609 + f+1 : 0.000084 + f-1 : 0.000387 + f+2 : 0.000247 + f-2 : 0.000395 + f+3 : 0.000167 + f-3 : 0.000110 + + 11 H s : 0.790681 s : 0.790681 + pz : 0.088107 p : 0.228102 + px : 0.049611 + py : 0.090384 + dz2 : 0.014941 d : 0.059534 + dxz : 0.010922 + dyz : 0.013312 + dx2y2 : 0.008528 + dxy : 0.011830 + f0 : 0.000226 f : 0.001622 + f+1 : 0.000084 + f-1 : 0.000392 + f+2 : 0.000246 + f-2 : 0.000393 + f+3 : 0.000168 + f-3 : 0.000113 + + 12 H s : 0.789013 s : 0.789013 + pz : 0.087967 p : 0.228322 + px : 0.050100 + py : 0.090254 + dz2 : 0.014874 d : 0.059559 + dxz : 0.010974 + dyz : 0.013312 + dx2y2 : 0.008509 + dxy : 0.011891 + f0 : 0.000224 f : 0.001620 + f+1 : 0.000084 + f-1 : 0.000391 + f+2 : 0.000246 + f-2 : 0.000394 + f+3 : 0.000168 + f-3 : 0.000113 + + 13 H s : 0.789003 s : 0.789003 + pz : 0.087969 p : 0.228331 + px : 0.050106 + py : 0.090256 + dz2 : 0.014874 d : 0.059562 + dxz : 0.010975 + dyz : 0.013312 + dx2y2 : 0.008509 + dxy : 0.011891 + f0 : 0.000224 f : 0.001620 + f+1 : 0.000084 + f-1 : 0.000391 + f+2 : 0.000246 + f-2 : 0.000394 + f+3 : 0.000168 + f-3 : 0.000113 + + 14 H s : 0.790695 s : 0.790695 + pz : 0.088108 p : 0.228099 + px : 0.049607 + py : 0.090384 + dz2 : 0.014941 d : 0.059532 + dxz : 0.010922 + dyz : 0.013312 + dx2y2 : 0.008528 + dxy : 0.011830 + f0 : 0.000226 f : 0.001622 + f+1 : 0.000084 + f-1 : 0.000392 + f+2 : 0.000246 + f-2 : 0.000393 + f+3 : 0.000168 + f-3 : 0.000113 + + 15 H s : 0.794303 s : 0.794303 + pz : 0.087483 p : 0.227960 + px : 0.050739 + py : 0.089737 + dz2 : 0.014636 d : 0.059133 + dxz : 0.010977 + dyz : 0.013258 + dx2y2 : 0.008386 + dxy : 0.011877 + f0 : 0.000219 f : 0.001609 + f+1 : 0.000084 + f-1 : 0.000387 + f+2 : 0.000247 + f-2 : 0.000395 + f+3 : 0.000167 + f-3 : 0.000110 + + 16 H s : 0.811696 s : 0.811696 + pz : 0.090538 p : 0.238462 + px : 0.055363 + py : 0.092561 + dz2 : 0.015059 d : 0.058084 + dxz : 0.010677 + dyz : 0.012532 + dx2y2 : 0.008280 + dxy : 0.011535 + f0 : 0.000226 f : 0.001592 + f+1 : 0.000082 + f-1 : 0.000389 + f+2 : 0.000240 + f-2 : 0.000384 + f+3 : 0.000161 + f-3 : 0.000110 + + 17 H s : 0.814252 s : 0.814252 + pz : 0.070718 p : 0.238868 + px : 0.096295 + py : 0.071854 + dz2 : 0.007461 d : 0.057926 + dxz : 0.014996 + dyz : 0.004636 + dx2y2 : 0.015889 + dxy : 0.014942 + f0 : 0.000117 f : 0.001601 + f+1 : 0.000306 + f-1 : 0.000056 + f+2 : 0.000220 + f-2 : 0.000210 + f+3 : 0.000410 + f-3 : 0.000282 + + + + ***************************** + * 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 6.2157 6.0000 -0.2157 3.9055 3.9055 -0.0000 + 1 C 6.0580 6.0000 -0.0580 3.9479 3.9479 -0.0000 + 2 C 6.0699 6.0000 -0.0699 3.9555 3.9555 0.0000 + 3 C 6.0630 6.0000 -0.0630 3.9500 3.9500 0.0000 + 4 C 6.0630 6.0000 -0.0630 3.9501 3.9501 -0.0000 + 5 C 6.0699 6.0000 -0.0699 3.9555 3.9555 -0.0000 + 6 C 6.0580 6.0000 -0.0580 3.9480 3.9480 0.0000 + 7 C 6.2157 6.0000 -0.2157 3.9055 3.9055 -0.0000 + 8 H 0.8926 1.0000 0.1074 1.0233 1.0233 0.0000 + 9 H 0.9096 1.0000 0.0904 1.0402 1.0402 0.0000 + 10 H 0.9197 1.0000 0.0803 1.0371 1.0371 -0.0000 + 11 H 0.9364 1.0000 0.0636 1.0496 1.0496 -0.0000 + 12 H 0.9351 1.0000 0.0649 1.0486 1.0486 0.0000 + 13 H 0.9351 1.0000 0.0649 1.0486 1.0486 -0.0000 + 14 H 0.9364 1.0000 0.0636 1.0496 1.0496 -0.0000 + 15 H 0.9198 1.0000 0.0802 1.0371 1.0371 -0.0000 + 16 H 0.9096 1.0000 0.0904 1.0402 1.0402 -0.0000 + 17 H 0.8926 1.0000 0.1074 1.0233 1.0233 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.7057 B( 0-C , 8-H ) : 0.9823 B( 0-C , 9-H ) : 0.9967 +B( 1-C , 2-C ) : 1.1660 B( 1-C , 10-H ) : 0.9907 B( 2-C , 3-C ) : 1.5833 +B( 2-C , 11-H ) : 0.9980 B( 3-C , 4-C ) : 1.1896 B( 3-C , 12-H ) : 0.9961 +B( 4-C , 5-C ) : 1.5833 B( 4-C , 13-H ) : 0.9962 B( 5-C , 6-C ) : 1.1660 +B( 5-C , 14-H ) : 0.9980 B( 6-C , 7-C ) : 1.7058 B( 6-C , 15-H ) : 0.9907 +B( 7-C , 16-H ) : 0.9967 B( 7-C , 17-H ) : 0.9823 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 43 sec + +Total time .... 43.870 sec +Sum of individual times .... 42.117 sec ( 96.0%) + +SCF preparation .... 0.732 sec ( 1.7%) +Fock matrix formation .... 35.394 sec ( 80.7%) + Startup .... 0.227 sec ( 0.6% of F) + Split-RI-J .... 29.404 sec ( 83.1% of F) + XC integration .... 6.673 sec ( 18.9% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.013 sec ( 15.2% of XC) + Density eval. .... 1.986 sec ( 29.8% of XC) + XC-Functional eval. .... 0.046 sec ( 0.7% of XC) + XC-Potential eval. .... 2.913 sec ( 43.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.608 sec ( 1.4%) +Total Energy calculation .... 0.217 sec ( 0.5%) +Population analysis .... 0.176 sec ( 0.4%) +Orbital Transformation .... 0.561 sec ( 1.3%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.913 sec ( 6.6%) +SOSCF solution .... 1.516 sec ( 3.5%) +Finished LeanSCF after 43.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 122.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1110 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 10 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 10 nuclei) +Geometric perturbations ... NO ( 18 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0001, -0.0001, 0.0379) +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 ... Nucleus-Orbit integrals done ( 1.9 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 1.6 sec) + +Property integrals calculated in 3.6 sec + +Maximum memory used throughout the entire PROPINT-calculation: 127.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.518386164970 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1110 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... NO +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.000085 -0.000062 0.037858 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 54 perturbations) +Nucleus-orbit perturbations ... YES ( 24 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 56 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 24 +Total number of triplet perturbations ... 56 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_sscc.grid_cpscf.tmp) +Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1110 +Dimension of the CPSCF-problem ... 31349 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 24 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.0562e-17 ( 0.9 sec 24/ 24 done) + +CP-SCF equations solved in 1.0 sec +Response densities calculated in 0.6 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1110 +Dimension of the CPSCF-problem ... 31349 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 56 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5479e-01 ( 9.8 sec 0/ 56 done) + ITERATION 1: ||err||_max = 1.1229e-01 ( 9.3 sec 0/ 56 done) + ITERATION 2: ||err||_max = 4.2241e-02 ( 9.4 sec 0/ 56 done) + ITERATION 3: ||err||_max = 9.7901e-03 ( 9.6 sec 0/ 56 done) + ITERATION 4: ||err||_max = 1.5886e-03 ( 9.8 sec 5/ 56 done) + ITERATION 5: ||err||_max = 3.2814e-04 ( 9.0 sec 47/ 56 done) + ITERATION 6: ||err||_max = 5.2211e-05 ( 1.6 sec 56/ 56 done) + +CP-SCF equations solved in 58.8 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1160.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1110 +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 ... -0.000085 -0.000062 0.037858 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... YES ( 10 nuclei, 28 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 : -310.5183861649700816 Eh +Basis : AO + X Y Z +Electronic contribution: -0.000525047 -0.000634418 0.000623062 +Nuclear contribution : 0.000827238 0.000610292 -0.000606896 + ----------------------------------------- +Total Dipole Moment : 0.000302191 -0.000024125 0.000016166 + ----------------------------------------- +Magnitude (a.u.) : 0.000303584 +Magnitude (Debye) : 0.000771648 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.645880 0.018738 0.018210 +Rotational constants in MHz : 19363.004775 561.765402 545.926807 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.000301 0.000042 0.000000 +x,y,z [Debye]: 0.000764 0.000107 0.000001 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 28 + ---- + Number of nuclear pairs to calculate DSO terms: 28 + Number of nuclear pairs to calculate PSO terms: 28 + Number of nuclear pairs to calculate FC terms: 28 + Number of nuclear pairs to calculate SD terms: 28 + Number of nuclear pairs to calculate SD/FC terms: 28 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.3 sec) + +Processing PSO nuclear pairs ... done ( 0.6 sec) +Processing SD/FC nuclear pairs ... done ( 1.2 sec) + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8802 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.8743 -1.3999 1.3226 + -8.1389 -1.9445 -4.4706 + 7.8038 -4.6414 -2.5415 +Paramagnetic contribution to J (Hz): + 6.4164 1.0543 -1.0351 + 6.8191 2.3766 2.9092 + -6.5792 3.0553 2.8097 +Fermi-contact contribution to J (Hz): + 2.5016 0.0000 0.0000 + 0.0000 2.5016 0.0000 + 0.0000 0.0000 2.5016 +Spin-dipolar contribution to J (Hz): + 0.8104 0.9336 -0.9223 + -0.7867 0.2818 -0.3959 + 0.7327 -0.4394 0.2536 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.9977 -0.1175 0.2557 + -0.1175 0.9026 2.6047 + 0.2557 2.6047 1.0949 + +Total spin-spin coupling tensor J (Hz): + 1.8564 0.4706 -0.3791 + -2.2241 4.1181 0.6474 + 2.2130 0.5792 4.1183 + + Diagonalized JT*J matrix: + + J[8,9](DSO) -8.243 -6.807 4.690 iso= -3.453 + J[8,9](PSO) 8.376 5.581 -2.354 iso= 3.868 + J[8,9](FC) 2.502 2.502 2.502 iso= 2.502 + J[8,9](SD) 0.865 -0.150 0.632 iso= 0.449 + J[8,9](SD/FC) -2.059 3.607 -1.548 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) 1.440 4.732 3.921 iso= 3.364 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4688 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4860 -0.2805 0.1908 + 4.8144 -1.7124 -0.0472 + -4.7089 0.0818 -1.5941 +Paramagnetic contribution to J (Hz): + -1.0997 1.1266 -1.0264 + -4.3590 1.1681 0.0978 + 4.2491 -0.0411 1.0870 +Fermi-contact contribution to J (Hz): + 10.5783 0.0000 0.0000 + 0.0000 10.5783 0.0000 + 0.0000 0.0000 10.5783 +Spin-dipolar contribution to J (Hz): + 0.1268 -0.2358 0.2202 + 0.3388 -0.0285 -0.1156 + -0.3328 -0.1013 -0.0340 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1532 -0.2130 0.2128 + -0.2130 0.0781 0.0888 + 0.2128 0.0888 0.0750 + +Total spin-spin coupling tensor J (Hz): + 10.9382 0.3973 -0.4026 + 0.5811 10.0837 0.0238 + -0.5798 0.0282 10.1121 + + Diagonalized JT*J matrix: + + J[8,10](DSO) -3.639 -1.635 3.454 iso= -0.607 + J[8,10](PSO) 2.515 1.155 -2.515 iso= 0.385 + J[8,10](FC) 10.578 10.578 10.578 iso= 10.578 + J[8,10](SD) 0.025 -0.140 0.180 iso= 0.021 + J[8,10](SD/FC) 0.209 0.165 -0.374 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) 9.687 10.124 11.322 iso= 10.378 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8199 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2754 -0.8374 0.7440 + -2.2391 -2.2654 -0.3578 + 2.0923 -0.3933 -2.3711 +Paramagnetic contribution to J (Hz): + 0.3989 0.7784 -0.6939 + 2.1714 2.1071 0.3816 + -2.0337 0.4169 2.2116 +Fermi-contact contribution to J (Hz): + -0.9229 0.0000 0.0000 + 0.0000 -0.9229 0.0000 + 0.0000 0.0000 -0.9229 +Spin-dipolar contribution to J (Hz): + 0.0157 0.0973 -0.0940 + -0.0868 0.0162 -0.0167 + 0.0829 -0.0213 0.0149 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2348 0.2520 -0.2293 + 0.2520 0.1049 0.1614 + -0.2293 0.1614 0.1298 + +Total spin-spin coupling tensor J (Hz): + -1.0185 0.2903 -0.2732 + 0.0975 -0.9600 0.1685 + -0.0878 0.1637 -0.9376 + + Diagonalized JT*J matrix: + + J[8,11](DSO) -2.696 -2.853 0.637 iso= -1.637 + J[8,11](PSO) 2.561 2.790 -0.633 iso= 1.573 + J[8,11](FC) -0.923 -0.923 -0.923 iso= -0.923 + J[8,11](SD) -0.003 0.030 0.021 iso= 0.016 + J[8,11](SD/FC) 0.279 0.157 -0.436 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,11](Total) -0.782 -0.800 -1.334 iso= -0.972 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7837 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3341 -0.2472 0.1967 + 1.2928 -1.3518 0.0290 + -1.2845 0.0680 -1.3204 +Paramagnetic contribution to J (Hz): + -0.2044 0.2734 -0.2266 + -1.2680 1.3290 -0.0637 + 1.2559 -0.1027 1.2964 +Fermi-contact contribution to J (Hz): + 0.7400 0.0000 0.0000 + 0.0000 0.7400 0.0000 + 0.0000 0.0000 0.7400 +Spin-dipolar contribution to J (Hz): + -0.0729 -0.1551 0.1513 + 0.1639 -0.0367 0.0390 + -0.1556 0.0470 -0.0331 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1585 -0.1870 0.1866 + -0.1870 0.0831 0.0232 + 0.1866 0.0232 0.0754 + +Total spin-spin coupling tensor J (Hz): + 0.6382 -0.3160 0.3079 + 0.0016 0.7637 0.0275 + 0.0024 0.0355 0.7582 + + Diagonalized JT*J matrix: + + J[8,12](DSO) 0.555 -1.288 -1.605 iso= -0.779 + J[8,12](PSO) -0.421 1.229 1.613 iso= 0.807 + J[8,12](FC) 0.740 0.740 0.740 iso= 0.740 + J[8,12](SD) -0.070 0.008 -0.081 iso= -0.048 + J[8,12](SD/FC) -0.334 0.102 0.232 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,12](Total) 0.469 0.792 0.899 iso= 0.720 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1169 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.4051 1.3194 -1.2627 + 1.8729 -1.9128 -3.1714 + -1.7949 -3.1573 -2.0793 +Paramagnetic contribution to J (Hz): + 5.2389 -1.0095 0.9613 + -1.4895 1.4897 3.2800 + 1.4228 3.2678 1.6824 +Fermi-contact contribution to J (Hz): + 17.7964 0.0000 0.0000 + 0.0000 17.7964 0.0000 + 0.0000 0.0000 17.7964 +Spin-dipolar contribution to J (Hz): + 0.3941 0.0006 -0.0116 + -0.0768 0.0683 -0.1065 + 0.0628 -0.1084 0.0583 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.1879 -0.3309 0.3594 + -0.3309 0.6080 -0.1428 + 0.3594 -0.1428 0.5800 + +Total spin-spin coupling tensor J (Hz): + 16.8365 -0.0205 0.0463 + -0.0243 18.0497 -0.1407 + 0.0501 -0.1407 18.0379 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -5.234 -5.161 0.998 iso= -3.132 + J[9,10](PSO) 5.103 4.861 -1.553 iso= 2.804 + J[9,10](FC) 17.796 17.796 17.796 iso= 17.796 + J[9,10](SD) 0.391 -0.044 0.175 iso= 0.174 + J[9,10](SD/FC) -1.222 0.451 0.770 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) 16.834 17.903 18.186 iso= 17.641 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5394 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.0315 2.0023 -1.9701 + -2.1864 0.3053 0.9867 + 2.0585 0.8807 0.3746 +Paramagnetic contribution to J (Hz): + -2.2692 -2.0409 1.9788 + 2.2361 -0.7351 -0.9232 + -2.1347 -0.8150 -0.7983 +Fermi-contact contribution to J (Hz): + -0.8463 0.0000 0.0000 + 0.0000 -0.8463 0.0000 + 0.0000 0.0000 -0.8463 +Spin-dipolar contribution to J (Hz): + -0.0043 -0.0978 0.0941 + 0.1026 -0.0145 0.0033 + -0.0987 0.0083 -0.0139 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7612 0.0262 -0.0457 + 0.0262 -0.3935 0.3069 + -0.0457 0.3069 -0.3677 + +Total spin-spin coupling tensor J (Hz): + 0.6730 -0.1102 0.0570 + 0.1784 -1.6841 0.3737 + -0.2206 0.3810 -1.6516 + + Diagonalized JT*J matrix: + + J[9,11](DSO) 2.893 1.274 -0.456 iso= 1.237 + J[9,11](PSO) -2.158 -1.636 -0.008 iso= -1.268 + J[9,11](FC) -0.846 -0.846 -0.846 iso= -0.846 + J[9,11](SD) -0.004 -0.008 -0.021 iso= -0.011 + J[9,11](SD/FC) 0.736 -0.074 -0.662 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) 0.622 -1.291 -1.993 iso= -0.888 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6991 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2175 1.0640 -1.0390 + 1.2206 -1.0963 -0.7444 + -1.1897 -0.7405 -1.0958 +Paramagnetic contribution to J (Hz): + 1.2833 -1.0149 0.9884 + -1.1691 1.1009 0.6725 + 1.1368 0.6687 1.0975 +Fermi-contact contribution to J (Hz): + 0.7457 0.0000 0.0000 + 0.0000 0.7457 0.0000 + 0.0000 0.0000 0.7457 +Spin-dipolar contribution to J (Hz): + 0.1965 0.0264 -0.0305 + -0.0250 0.1073 -0.1051 + 0.0190 -0.1064 0.0992 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5930 -0.0005 0.0184 + -0.0005 0.3040 -0.1874 + 0.0184 -0.1874 0.2890 + +Total spin-spin coupling tensor J (Hz): + 0.4151 0.0750 -0.0627 + 0.0260 1.1616 -0.3645 + -0.0155 -0.3657 1.1356 + + Diagonalized JT*J matrix: + + J[9,12](DSO) -1.343 -1.838 -0.228 iso= -1.137 + J[9,12](PSO) 1.403 1.769 0.309 iso= 1.161 + J[9,12](FC) 0.746 0.746 0.746 iso= 0.746 + J[9,12](SD) 0.196 -0.003 0.209 iso= 0.134 + J[9,12](SD/FC) -0.590 0.109 0.481 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,12](Total) 0.412 0.783 1.517 iso= 0.904 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1379 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.2165 -1.7274 1.6729 + -1.8274 -1.5213 -3.0645 + 1.7693 -3.0673 -1.8509 +Paramagnetic contribution to J (Hz): + 5.0834 1.4753 -1.4340 + 1.5819 1.3833 2.9421 + -1.5367 2.9450 1.6909 +Fermi-contact contribution to J (Hz): + 12.1849 0.0000 0.0000 + 0.0000 12.1849 0.0000 + 0.0000 0.0000 12.1849 +Spin-dipolar contribution to J (Hz): + -0.0246 0.0517 -0.0485 + 0.0350 -0.0340 0.0553 + -0.0324 0.0549 -0.0275 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6334 0.3614 -0.3201 + 0.3614 0.3027 0.1286 + -0.3201 0.1286 0.3307 + +Total spin-spin coupling tensor J (Hz): + 11.3939 0.1611 -0.1297 + 0.1509 12.3157 0.0615 + -0.1200 0.0612 12.3281 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.885 0.052 -4.756 iso= -2.863 + J[10,11](PSO) 3.900 -0.226 4.484 iso= 2.719 + J[10,11](FC) 12.185 12.185 12.185 iso= 12.185 + J[10,11](SD) -0.052 -0.058 0.024 iso= -0.029 + J[10,11](SD/FC) -0.797 0.351 0.446 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 11.350 12.304 12.384 iso= 12.013 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4717 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2576 -2.1186 1.9978 + 2.2309 0.6527 0.9484 + -2.1854 1.0590 0.7349 +Paramagnetic contribution to J (Hz): + -2.4533 2.1571 -2.0648 + -2.2493 -1.1028 -0.8795 + 2.1730 -0.9915 -1.1784 +Fermi-contact contribution to J (Hz): + -0.6216 0.0000 0.0000 + 0.0000 -0.6216 0.0000 + 0.0000 0.0000 -0.6216 +Spin-dipolar contribution to J (Hz): + 0.0538 0.0959 -0.0937 + -0.0960 0.0160 -0.0266 + 0.0906 -0.0314 0.0138 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7456 0.0239 -0.0448 + 0.0239 -0.3828 0.2351 + -0.0448 0.2351 -0.3628 + +Total spin-spin coupling tensor J (Hz): + 0.9821 0.1582 -0.2055 + -0.0905 -1.4386 0.2774 + 0.0334 0.2713 -1.4141 + + Diagonalized JT*J matrix: + + J[10,12](DSO) 3.088 1.698 -0.140 iso= 1.548 + J[10,12](PSO) -2.344 -2.077 -0.313 iso= -1.578 + J[10,12](FC) -0.622 -0.622 -0.622 iso= -0.622 + J[10,12](SD) 0.053 -0.014 0.045 iso= 0.028 + J[10,12](SD/FC) 0.678 -0.138 -0.540 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 0.853 -1.152 -1.571 iso= -0.624 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7259 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0977 -1.1731 1.1127 + -1.2074 -0.9727 -0.6791 + 1.1457 -0.6800 -1.0857 +Paramagnetic contribution to J (Hz): + 1.1526 1.1149 -1.0597 + 1.1489 0.9542 0.6352 + -1.0925 0.6362 1.0609 +Fermi-contact contribution to J (Hz): + 0.1840 0.0000 0.0000 + 0.0000 0.1840 0.0000 + 0.0000 0.0000 0.1840 +Spin-dipolar contribution to J (Hz): + 0.0257 0.0020 -0.0021 + -0.0026 0.0156 0.0021 + 0.0023 0.0019 0.0158 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2270 -0.0115 0.0199 + -0.0115 0.1136 0.0075 + 0.0199 0.0075 0.1134 + +Total spin-spin coupling tensor J (Hz): + 0.0375 -0.0677 0.0707 + -0.0725 0.2947 -0.0342 + 0.0754 -0.0343 0.2884 + + Diagonalized JT*J matrix: + + J[10,13](DSO) -1.993 -1.711 0.547 iso= -1.052 + J[10,13](PSO) 1.998 1.645 -0.475 iso= 1.056 + J[10,13](FC) 0.184 0.184 0.184 iso= 0.184 + J[10,13](SD) 0.024 0.018 0.015 iso= 0.019 + J[10,13](SD/FC) -0.208 0.121 0.087 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) 0.006 0.257 0.358 iso= 0.207 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9615 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6446 -0.7916 0.7433 + 0.8235 -0.2985 0.2050 + -0.8100 0.2460 -0.2796 +Paramagnetic contribution to J (Hz): + -0.5314 0.7924 -0.7481 + -0.8269 0.2553 -0.2079 + 0.8092 -0.2491 0.2362 +Fermi-contact contribution to J (Hz): + -0.1432 0.0000 0.0000 + 0.0000 -0.1432 0.0000 + 0.0000 0.0000 -0.1432 +Spin-dipolar contribution to J (Hz): + -0.0324 -0.0047 0.0055 + 0.0043 0.0027 0.0028 + -0.0032 0.0031 0.0029 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1103 -0.0001 -0.0036 + -0.0001 -0.0559 0.0199 + -0.0036 0.0199 -0.0543 + +Total spin-spin coupling tensor J (Hz): + 0.0479 -0.0040 -0.0029 + 0.0009 -0.2396 0.0198 + -0.0076 0.0200 -0.2380 + + Diagonalized JT*J matrix: + + J[10,14](DSO) 0.646 -0.064 -0.516 iso= 0.022 + J[10,14](PSO) -0.533 0.017 0.475 iso= -0.013 + J[10,14](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[10,14](SD) -0.032 0.006 -0.000 iso= -0.009 + J[10,14](SD/FC) 0.110 -0.035 -0.075 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 0.048 -0.219 -0.259 iso= -0.143 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1079 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.6690 1.5601 -1.4813 + 1.5953 -1.5055 -3.3158 + -1.5152 -3.3149 -1.6841 +Paramagnetic contribution to J (Hz): + 5.4641 -1.2392 1.1705 + -1.2739 1.1217 3.3990 + 1.2039 3.3982 1.3231 +Fermi-contact contribution to J (Hz): + 15.3852 0.0000 0.0000 + 0.0000 15.3852 0.0000 + 0.0000 0.0000 15.3852 +Spin-dipolar contribution to J (Hz): + 0.3172 -0.0290 0.0191 + -0.0399 0.0718 -0.0945 + 0.0297 -0.0948 0.0630 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.0876 -0.4155 0.4380 + -0.4155 0.5587 -0.1064 + 0.4380 -0.1064 0.5291 + +Total spin-spin coupling tensor J (Hz): + 14.4099 -0.1236 0.1463 + -0.1340 15.6319 -0.1176 + 0.1564 -0.1179 15.6163 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -4.896 -4.911 0.948 iso= -2.953 + J[11,12](PSO) 4.813 4.622 -1.526 iso= 2.636 + J[11,12](FC) 15.385 15.385 15.385 iso= 15.385 + J[11,12](SD) 0.302 -0.027 0.177 iso= 0.151 + J[11,12](SD/FC) -1.224 0.437 0.787 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 14.381 15.506 15.771 iso= 15.219 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4893 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2305 2.2019 -2.1558 + -2.1387 0.6956 1.0539 + 2.0191 0.9438 0.7759 +Paramagnetic contribution to J (Hz): + -2.4352 -2.2233 2.1467 + 2.1864 -1.1405 -0.9878 + -2.0947 -0.8759 -1.2142 +Fermi-contact contribution to J (Hz): + -0.7312 0.0000 0.0000 + 0.0000 -0.7312 0.0000 + 0.0000 0.0000 -0.7312 +Spin-dipolar contribution to J (Hz): + 0.0312 -0.0974 0.0927 + 0.0997 0.0030 -0.0145 + -0.0967 -0.0096 0.0021 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7656 0.0303 -0.0508 + 0.0303 -0.3943 0.2689 + -0.0508 0.2689 -0.3713 + +Total spin-spin coupling tensor J (Hz): + 0.8609 -0.0886 0.0328 + 0.1777 -1.5675 0.3206 + -0.2231 0.3273 -1.5387 + + Diagonalized JT*J matrix: + + J[11,13](DSO) 3.108 1.735 -0.140 iso= 1.567 + J[11,13](PSO) -2.353 -2.110 -0.327 iso= -1.597 + J[11,13](FC) -0.731 -0.731 -0.731 iso= -0.731 + J[11,13](SD) 0.031 -0.009 0.014 iso= 0.012 + J[11,13](SD/FC) 0.727 -0.114 -0.614 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 0.782 -1.229 -1.798 iso= -0.748 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6768 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2860 1.1777 -1.1443 + 1.1777 -0.9604 -0.7813 + -1.1443 -0.7813 -0.9612 +Paramagnetic contribution to J (Hz): + 1.3503 -1.1279 1.0931 + -1.1279 0.9652 0.7103 + 1.0931 0.7103 0.9631 +Fermi-contact contribution to J (Hz): + 0.7106 0.0000 0.0000 + 0.0000 0.7106 0.0000 + 0.0000 0.0000 0.7106 +Spin-dipolar contribution to J (Hz): + 0.1718 0.0001 -0.0044 + 0.0000 0.1053 -0.1020 + -0.0044 -0.1020 0.0976 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5428 -0.0136 0.0291 + -0.0136 0.2792 -0.1865 + 0.0291 -0.1865 0.2636 + +Total spin-spin coupling tensor J (Hz): + 0.4038 0.0362 -0.0265 + 0.0362 1.0999 -0.3595 + -0.0265 -0.3595 1.0737 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -1.423 -1.742 -0.043 iso= -1.069 + J[11,14](PSO) 1.482 1.674 0.123 iso= 1.093 + J[11,14](FC) 0.711 0.711 0.711 iso= 0.711 + J[11,14](SD) 0.172 -0.001 0.204 iso= 0.125 + J[11,14](SD/FC) -0.539 0.085 0.454 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 0.402 0.727 1.448 iso= 0.859 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9604 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6450 0.8237 -0.8102 + -0.7920 -0.2979 0.2462 + 0.7436 0.2051 -0.2790 +Paramagnetic contribution to J (Hz): + -0.5317 -0.8271 0.8094 + 0.7927 0.2546 -0.2492 + -0.7485 -0.2081 0.2356 +Fermi-contact contribution to J (Hz): + -0.1430 0.0000 0.0000 + 0.0000 -0.1430 0.0000 + 0.0000 0.0000 -0.1430 +Spin-dipolar contribution to J (Hz): + -0.0323 0.0042 -0.0031 + -0.0047 0.0028 0.0030 + 0.0054 0.0028 0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1101 -0.0004 -0.0033 + -0.0004 -0.0558 0.0198 + -0.0033 0.0198 -0.0542 + +Total spin-spin coupling tensor J (Hz): + 0.0481 0.0005 -0.0072 + -0.0043 -0.2393 0.0198 + -0.0027 0.0197 -0.2377 + + Diagonalized JT*J matrix: + + J[11,15](DSO) 0.645 -0.063 -0.514 iso= 0.023 + J[11,15](PSO) -0.531 0.016 0.473 iso= -0.014 + J[11,15](FC) -0.143 -0.143 -0.143 iso= -0.143 + J[11,15](SD) -0.032 0.006 -0.000 iso= -0.009 + J[11,15](SD/FC) 0.110 -0.035 -0.075 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) 0.048 -0.219 -0.258 iso= -0.143 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1371 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.2167 -1.8103 1.7554 + -1.8106 -1.4164 -3.0698 + 1.7557 -3.0698 -1.7478 +Paramagnetic contribution to J (Hz): + 5.0847 1.5568 -1.5152 + 1.5571 1.2555 2.9662 + -1.5155 2.9663 1.5660 +Fermi-contact contribution to J (Hz): + 12.4263 0.0000 0.0000 + 0.0000 12.4263 0.0000 + 0.0000 0.0000 12.4263 +Spin-dipolar contribution to J (Hz): + -0.0089 0.0438 -0.0414 + 0.0438 -0.0306 0.0474 + -0.0414 0.0474 -0.0247 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6567 0.3523 -0.3108 + 0.3523 0.3151 0.1139 + -0.3108 0.1139 0.3416 + +Total spin-spin coupling tensor J (Hz): + 11.6287 0.1426 -0.1120 + 0.1425 12.5499 0.0578 + -0.1119 0.0578 12.5615 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -3.994 0.269 -4.656 iso= -2.794 + J[12,13](PSO) 3.998 -0.472 4.381 iso= 2.635 + J[12,13](FC) 12.426 12.426 12.426 iso= 12.426 + J[12,13](SD) -0.035 -0.050 0.020 iso= -0.021 + J[12,13](SD/FC) -0.804 0.361 0.443 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 11.592 12.534 12.614 iso= 12.247 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4898 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2295 -2.1386 2.0190 + 2.2013 0.6945 0.9436 + -2.1553 1.0537 0.7748 +Paramagnetic contribution to J (Hz): + -2.4346 2.1863 -2.0946 + -2.2228 -1.1392 -0.8757 + 2.1462 -0.9876 -1.2129 +Fermi-contact contribution to J (Hz): + -0.7311 0.0000 0.0000 + 0.0000 -0.7311 0.0000 + 0.0000 0.0000 -0.7311 +Spin-dipolar contribution to J (Hz): + 0.0311 0.0997 -0.0967 + -0.0975 0.0029 -0.0096 + 0.0927 -0.0144 0.0021 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7650 0.0298 -0.0503 + 0.0298 -0.3940 0.2688 + -0.0503 0.2688 -0.3710 + +Total spin-spin coupling tensor J (Hz): + 0.8599 0.1772 -0.2225 + -0.0891 -1.5668 0.3271 + 0.0334 0.3205 -1.5380 + + Diagonalized JT*J matrix: + + J[12,14](DSO) 3.144 1.734 -0.179 iso= 1.566 + J[12,14](PSO) -2.384 -2.108 -0.294 iso= -1.596 + J[12,14](FC) -0.731 -0.731 -0.731 iso= -0.731 + J[12,14](SD) 0.030 -0.009 0.015 iso= 0.012 + J[12,14](SD/FC) 0.723 -0.114 -0.609 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 0.781 -1.229 -1.797 iso= -0.748 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7258 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0984 -1.2072 1.1456 + -1.1732 -0.9724 -0.6803 + 1.1128 -0.6794 -1.0854 +Paramagnetic contribution to J (Hz): + 1.1532 1.1487 -1.0924 + 1.1150 0.9539 0.6365 + -1.0599 0.6356 1.0607 +Fermi-contact contribution to J (Hz): + 0.1838 0.0000 0.0000 + 0.0000 0.1838 0.0000 + 0.0000 0.0000 0.1838 +Spin-dipolar contribution to J (Hz): + 0.0256 -0.0026 0.0023 + 0.0020 0.0156 0.0020 + -0.0021 0.0021 0.0157 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2269 -0.0114 0.0198 + -0.0114 0.1135 0.0076 + 0.0198 0.0076 0.1133 + +Total spin-spin coupling tensor J (Hz): + 0.0373 -0.0725 0.0753 + -0.0676 0.2943 -0.0342 + 0.0706 -0.0341 0.2880 + + Diagonalized JT*J matrix: + + J[12,15](DSO) -1.951 -1.711 0.506 iso= -1.052 + J[12,15](PSO) 1.959 1.645 -0.436 iso= 1.056 + J[12,15](FC) 0.184 0.184 0.184 iso= 0.184 + J[12,15](SD) 0.024 0.018 0.015 iso= 0.019 + J[12,15](SD/FC) -0.211 0.121 0.090 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) 0.005 0.257 0.357 iso= 0.207 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1079 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.6684 1.5958 -1.5157 + 1.5612 -1.5059 -3.3146 + -1.4824 -3.3154 -1.6844 +Paramagnetic contribution to J (Hz): + 5.4636 -1.2745 1.2045 + -1.2402 1.1219 3.3979 + 1.1715 3.3988 1.3233 +Fermi-contact contribution to J (Hz): + 15.3835 0.0000 0.0000 + 0.0000 15.3835 0.0000 + 0.0000 0.0000 15.3835 +Spin-dipolar contribution to J (Hz): + 0.3170 -0.0398 0.0296 + -0.0290 0.0717 -0.0947 + 0.0191 -0.0944 0.0629 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.0875 -0.4151 0.4376 + -0.4151 0.5586 -0.1062 + 0.4376 -0.1062 0.5290 + +Total spin-spin coupling tensor J (Hz): + 14.4083 -0.1337 0.1560 + -0.1231 15.6299 -0.1175 + 0.1458 -0.1173 15.6143 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -4.900 -4.911 0.952 iso= -2.953 + J[13,14](PSO) 4.817 4.622 -1.530 iso= 2.636 + J[13,14](FC) 15.384 15.384 15.384 iso= 15.384 + J[13,14](SD) 0.302 -0.028 0.177 iso= 0.151 + J[13,14](SD/FC) -1.223 0.438 0.786 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 14.379 15.505 15.768 iso= 15.217 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4711 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2592 2.2308 -2.1853 + -2.1197 0.6542 1.0594 + 1.9988 0.9488 0.7364 +Paramagnetic contribution to J (Hz): + -2.4543 -2.2494 2.1731 + 2.1578 -1.1047 -0.9918 + -2.0656 -0.8798 -1.1803 +Fermi-contact contribution to J (Hz): + -0.6217 0.0000 0.0000 + 0.0000 -0.6217 0.0000 + 0.0000 0.0000 -0.6217 +Spin-dipolar contribution to J (Hz): + 0.0538 -0.0960 0.0906 + 0.0960 0.0160 -0.0314 + -0.0938 -0.0266 0.0138 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7466 0.0238 -0.0447 + 0.0238 -0.3834 0.2353 + -0.0447 0.2353 -0.3633 + +Total spin-spin coupling tensor J (Hz): + 0.9837 -0.0909 0.0338 + 0.1579 -1.4396 0.2716 + -0.2053 0.2777 -1.4151 + + Diagonalized JT*J matrix: + + J[13,15](DSO) 3.084 1.700 -0.133 iso= 1.550 + J[13,15](PSO) -2.346 -2.079 -0.315 iso= -1.580 + J[13,15](FC) -0.622 -0.622 -0.622 iso= -0.622 + J[13,15](SD) 0.054 -0.014 0.044 iso= 0.028 + J[13,15](SD/FC) 0.684 -0.138 -0.546 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 0.854 -1.153 -1.572 iso= -0.624 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6990 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2165 1.2208 -1.1899 + 1.0641 -1.0968 -0.7400 + -1.0391 -0.7439 -1.0963 +Paramagnetic contribution to J (Hz): + 1.2824 -1.1693 1.1370 + -1.0151 1.1013 0.6682 + 0.9886 0.6720 1.0979 +Fermi-contact contribution to J (Hz): + 0.7457 0.0000 0.0000 + 0.0000 0.7457 0.0000 + 0.0000 0.0000 0.7457 +Spin-dipolar contribution to J (Hz): + 0.1965 -0.0249 0.0189 + 0.0264 0.1073 -0.1064 + -0.0304 -0.1051 0.0992 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5930 -0.0003 0.0182 + -0.0003 0.3040 -0.1874 + 0.0182 -0.1874 0.2890 + +Total spin-spin coupling tensor J (Hz): + 0.4151 0.0263 -0.0158 + 0.0752 1.1616 -0.3657 + -0.0629 -0.3645 1.1356 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -1.451 -1.838 -0.120 iso= -1.137 + J[13,16](PSO) 1.506 1.769 0.206 iso= 1.161 + J[13,16](FC) 0.746 0.746 0.746 iso= 0.746 + J[13,16](SD) 0.196 -0.003 0.210 iso= 0.134 + J[13,16](SD/FC) -0.585 0.109 0.476 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) 0.412 0.783 1.517 iso= 0.904 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7838 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3346 1.2923 -1.2841 + -0.2477 -1.3519 0.0683 + 0.1971 0.0293 -1.3206 +Paramagnetic contribution to J (Hz): + -0.2049 -1.2676 1.2555 + 0.2738 1.3291 -0.1030 + -0.2270 -0.0639 1.2965 +Fermi-contact contribution to J (Hz): + 0.7402 0.0000 0.0000 + 0.0000 0.7402 0.0000 + 0.0000 0.0000 0.7402 +Spin-dipolar contribution to J (Hz): + -0.0730 0.1638 -0.1556 + -0.1551 -0.0367 0.0471 + 0.1513 0.0390 -0.0331 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1593 -0.1867 0.1863 + -0.1867 0.0836 0.0228 + 0.1863 0.0228 0.0758 + +Total spin-spin coupling tensor J (Hz): + 0.6377 0.0019 0.0022 + -0.3157 0.7643 0.0352 + 0.3077 0.0272 0.7588 + + Diagonalized JT*J matrix: + + J[13,17](DSO) 0.135 -1.287 -1.185 iso= -0.779 + J[13,17](PSO) -0.032 1.229 1.223 iso= 0.807 + J[13,17](FC) 0.740 0.740 0.740 iso= 0.740 + J[13,17](SD) -0.071 0.008 -0.080 iso= -0.048 + J[13,17](SD/FC) -0.302 0.102 0.200 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 0.470 0.793 0.899 iso= 0.720 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1379 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.2184 -1.8253 1.7673 + -1.7261 -1.5203 -3.0683 + 1.6717 -3.0655 -1.8500 +Paramagnetic contribution to J (Hz): + 5.0851 1.5799 -1.5348 + 1.4740 1.3825 2.9458 + -1.4328 2.9429 1.6901 +Fermi-contact contribution to J (Hz): + 12.1847 0.0000 0.0000 + 0.0000 12.1847 0.0000 + 0.0000 0.0000 12.1847 +Spin-dipolar contribution to J (Hz): + -0.0245 0.0350 -0.0324 + 0.0517 -0.0340 0.0550 + -0.0485 0.0554 -0.0275 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6330 0.3615 -0.3203 + 0.3615 0.3024 0.1288 + -0.3203 0.1288 0.3305 + +Total spin-spin coupling tensor J (Hz): + 11.3940 0.1512 -0.1202 + 0.1612 12.3153 0.0614 + -0.1298 0.0617 12.3278 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -3.881 0.048 -4.756 iso= -2.863 + J[14,15](PSO) 3.896 -0.222 4.484 iso= 2.719 + J[14,15](FC) 12.185 12.185 12.185 iso= 12.185 + J[14,15](SD) -0.052 -0.058 0.025 iso= -0.029 + J[14,15](SD/FC) -0.798 0.352 0.446 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 11.350 12.303 12.384 iso= 12.012 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5399 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.0304 -2.1873 2.0593 + 2.0008 0.3045 0.8805 + -1.9687 0.9864 0.3737 +Paramagnetic contribution to J (Hz): + -2.2685 2.2365 -2.1351 + -2.0397 -0.7341 -0.8148 + 1.9777 -0.9229 -0.7972 +Fermi-contact contribution to J (Hz): + -0.8462 0.0000 0.0000 + 0.0000 -0.8462 0.0000 + 0.0000 0.0000 -0.8462 +Spin-dipolar contribution to J (Hz): + -0.0043 0.1026 -0.0986 + -0.0978 -0.0145 0.0083 + 0.0941 0.0033 -0.0139 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7608 0.0258 -0.0453 + 0.0258 -0.3933 0.3069 + -0.0453 0.3069 -0.3674 + +Total spin-spin coupling tensor J (Hz): + 0.6722 0.1776 -0.2198 + -0.1110 -1.6835 0.3809 + 0.0578 0.3737 -1.6511 + + Diagonalized JT*J matrix: + + J[14,16](DSO) 3.007 1.273 -0.571 iso= 1.236 + J[14,16](PSO) -2.267 -1.635 0.102 iso= -1.267 + J[14,16](FC) -0.846 -0.846 -0.846 iso= -0.846 + J[14,16](SD) -0.005 -0.008 -0.019 iso= -0.011 + J[14,16](SD/FC) 0.732 -0.073 -0.658 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 0.621 -1.290 -1.993 iso= -0.887 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8205 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2768 -2.2389 2.0921 + -0.8374 -2.2644 -0.3939 + 0.7441 -0.3583 -2.3702 +Paramagnetic contribution to J (Hz): + 0.4002 2.1711 -2.0335 + 0.7785 2.1062 0.4174 + -0.6939 0.3821 2.2108 +Fermi-contact contribution to J (Hz): + -0.9241 0.0000 0.0000 + 0.0000 -0.9241 0.0000 + 0.0000 0.0000 -0.9241 +Spin-dipolar contribution to J (Hz): + 0.0156 -0.0868 0.0830 + 0.0972 0.0161 -0.0213 + -0.0939 -0.0167 0.0149 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2340 0.2515 -0.2289 + 0.2515 0.1045 0.1616 + -0.2289 0.1616 0.1295 + +Total spin-spin coupling tensor J (Hz): + -1.0191 0.0970 -0.0873 + 0.2897 -0.9616 0.1639 + -0.2727 0.1687 -0.9392 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -2.696 -3.148 0.932 iso= -1.637 + J[14,17](PSO) 2.561 3.044 -0.887 iso= 1.572 + J[14,17](FC) -0.924 -0.924 -0.924 iso= -0.924 + J[14,17](SD) -0.003 0.032 0.018 iso= 0.016 + J[14,17](SD/FC) 0.279 0.194 -0.473 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) -0.784 -0.802 -1.335 iso= -0.973 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1169 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.4028 1.8749 -1.7969 + 1.3223 -1.9139 -3.1562 + -1.2655 -3.1703 -2.0802 +Paramagnetic contribution to J (Hz): + 5.2372 -1.4918 1.4251 + -1.0123 1.4907 3.2668 + 0.9640 3.2790 1.6832 +Fermi-contact contribution to J (Hz): + 17.8035 0.0000 0.0000 + 0.0000 17.8035 0.0000 + 0.0000 0.0000 17.8035 +Spin-dipolar contribution to J (Hz): + 0.3941 -0.0766 0.0626 + 0.0002 0.0683 -0.1085 + -0.0113 -0.1065 0.0584 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.1884 -0.3303 0.3587 + -0.3303 0.6082 -0.1432 + 0.3587 -0.1432 0.5802 + +Total spin-spin coupling tensor J (Hz): + 16.8435 -0.0238 0.0496 + -0.0201 18.0568 -0.1410 + 0.0460 -0.1410 18.0451 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -5.234 -5.161 0.998 iso= -3.132 + J[15,16](PSO) 5.103 4.861 -1.553 iso= 2.804 + J[15,16](FC) 17.803 17.803 17.803 iso= 17.803 + J[15,16](SD) 0.391 -0.044 0.175 iso= 0.174 + J[15,16](SD/FC) -1.222 0.451 0.771 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 16.841 17.910 18.194 iso= 17.648 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4693 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4879 4.8120 -4.7067 + -0.2814 -1.7153 0.0831 + 0.1915 -0.0459 -1.5970 +Paramagnetic contribution to J (Hz): + -1.1007 -4.3574 4.2475 + 1.1270 1.1709 -0.0419 + -1.0266 0.0970 1.0897 +Fermi-contact contribution to J (Hz): + 10.5776 0.0000 0.0000 + 0.0000 10.5776 0.0000 + 0.0000 0.0000 10.5776 +Spin-dipolar contribution to J (Hz): + 0.1263 0.3387 -0.3326 + -0.2359 -0.0287 -0.1009 + 0.2203 -0.1152 -0.0343 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1539 -0.2133 0.2130 + -0.2133 0.0786 0.0887 + 0.2130 0.0887 0.0755 + +Total spin-spin coupling tensor J (Hz): + 10.9372 0.5800 -0.5788 + 0.3964 10.0831 0.0290 + -0.4017 0.0246 10.1115 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -3.649 -1.636 3.461 iso= -0.608 + J[15,17](PSO) 2.523 1.157 -2.520 iso= 0.387 + J[15,17](FC) 10.578 10.578 10.578 iso= 10.578 + J[15,17](SD) 0.024 -0.140 0.179 iso= 0.021 + J[15,17](SD/FC) 0.212 0.166 -0.377 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 9.687 10.124 11.320 iso= 10.377 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8802 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.8776 -8.1374 7.8023 + -1.3983 -1.9427 -4.6431 + 1.3212 -4.4723 -2.5398 +Paramagnetic contribution to J (Hz): + 6.4194 6.8177 -6.5780 + 1.0529 2.3752 3.0567 + -1.0338 2.9106 2.8082 +Fermi-contact contribution to J (Hz): + 2.4987 0.0000 0.0000 + 0.0000 2.4987 0.0000 + 0.0000 0.0000 2.4987 +Spin-dipolar contribution to J (Hz): + 0.8104 -0.7868 0.7328 + 0.9336 0.2817 -0.4395 + -0.9223 -0.3959 0.2535 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.9983 -0.1172 0.2551 + -0.1172 0.9033 2.6042 + 0.2551 2.6042 1.0956 + +Total spin-spin coupling tensor J (Hz): + 1.8525 -2.2236 2.2123 + 0.4710 4.1161 0.5783 + -0.3798 0.6466 4.1162 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -8.048 -6.807 4.495 iso= -3.453 + J[16,17](PSO) 8.220 5.581 -2.198 iso= 3.868 + J[16,17](FC) 2.499 2.499 2.499 iso= 2.499 + J[16,17](SD) 0.850 -0.151 0.646 iso= 0.449 + J[16,17](SD/FC) -2.084 3.607 -1.523 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 1.438 4.729 3.918 iso= 3.362 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 8 H 9 H 10 H 11 H 12 H 13 H + 8 H 0.000 3.364 10.378 -0.972 0.720 0.000 + 9 H 3.364 0.000 17.641 -0.888 0.904 0.000 + 10 H 10.378 17.641 0.000 12.013 -0.624 0.207 + 11 H -0.972 -0.888 12.013 0.000 15.219 -0.748 + 12 H 0.720 0.904 -0.624 15.219 0.000 12.247 + 13 H 0.000 0.000 0.207 -0.748 12.247 0.000 + 14 H 0.000 0.000 -0.143 0.859 -0.748 15.217 + 15 H 0.000 0.000 0.000 -0.143 0.207 -0.624 + 16 H 0.000 0.000 0.000 0.000 0.000 0.904 + 17 H 0.000 0.000 0.000 0.000 0.000 0.720 + 14 H 15 H 16 H 17 H + 8 H 0.000 0.000 0.000 0.000 + 9 H 0.000 0.000 0.000 0.000 + 10 H -0.143 0.000 0.000 0.000 + 11 H 0.859 -0.143 0.000 0.000 + 12 H -0.748 0.207 0.000 0.000 + 13 H 15.217 -0.624 0.904 0.720 + 14 H 0.000 12.012 -0.887 -0.973 + 15 H 12.012 0.000 17.648 10.377 + 16 H -0.887 17.648 0.000 3.362 + 17 H -0.973 10.377 3.362 0.000 + +NMR spin-spin coupling calculation done in 2.2 sec + +Maximum memory used throughout the entire PROP-calculation: 129.1 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 123.950 sec (= 2.066 min) +Startup calculation ... 6.870 sec (= 0.115 min) 5.5 % +SCF iterations ... 46.861 sec (= 0.781 min) 37.8 % +Property integrals ... 4.452 sec (= 0.074 min) 3.6 % +SCF Response ... 62.590 sec (= 1.043 min) 50.5 % +Property calculations ... 3.176 sec (= 0.053 min) 2.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 4 seconds 725 msec diff --git a/Butadien/alt_p_{0,4}/output b/Butadien/alt_p_{0,4}/output new file mode 100644 index 0000000..e851e28 --- /dev/null +++ b/Butadien/alt_p_{0,4}/output @@ -0,0 +1,105 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm + User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 18 + +Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 16 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 8 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 128 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 32 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 32 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.1100 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 8 5.20 8.00 + 8 5.17 10.00 + 8 5.11 10.00 + 8 5.07 6.00 + 8 5.14 8.00 + 8 5.04 4.00 + 9 5.35 4.00 + 9 5.29 2.00 + 9 5.13 12.00 + 9 5.33 4.00 + 9 5.27 2.00 + 10 6.70 4.00 + 10 6.67 6.00 + 10 6.65 10.00 + 10 6.62 18.00 + 10 6.64 4.00 + 10 6.58 12.00 + 10 6.56 24.00 + 10 6.54 18.00 + 10 6.50 22.00 + 10 6.52 6.00 + 10 6.47 22.00 + 10 6.59 4.00 + 10 6.48 8.00 + 10 6.45 24.00 + 10 6.43 8.00 + 10 6.40 18.00 + 10 6.41 8.00 + 10 6.36 22.00 + 10 6.33 10.00 + 10 6.38 12.00 + 10 6.30 4.00 + 11 6.28 20.00 + 11 6.24 14.00 + 11 6.15 6.00 + 11 6.26 2.00 + 11 6.22 4.00 + 11 6.13 6.00 + 11 6.10 2.00 + 12 6.17 4.00 + 13 6.11 2.00 + 14 6.07 2.00 + 15 6.79 2.00 + 15 6.72 6.00 + 15 6.19 2.00 + 16 5.36 2.00 + 16 5.25 4.00 + 16 5.22 8.00 + 16 5.31 2.00 + 16 5.09 2.00 + 17 5.19 4.00 + 17 5.06 4.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 179.7300 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 122.10 4.00 + 1 144.40 4.00 + 2 140.76 4.00 + 3 139.87 4.00 + +----------------------------------------------------- +Total time ... 0.012 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.002 sec (= 0.000 min) +------------------------------------------------------------------------------ +