From c44dde87b2df05c40d045de158d8b3589ddbae21 Mon Sep 17 00:00:00 2001 From: kilian Date: Mon, 4 May 2026 11:05:45 +0200 Subject: [PATCH] Dateien nach "Kaffee/caffeine" hochladen --- Kaffee/caffeine/orca_nmr.out | 3258 ++++++++ Kaffee/caffeine/orca_opt.out | 14098 ++++++++++++++++++++++++++++++++ Kaffee/caffeine/orca_sscc.out | 3195 ++++++++ Kaffee/caffeine/output | 83 + 4 files changed, 20634 insertions(+) create mode 100644 Kaffee/caffeine/orca_nmr.out create mode 100644 Kaffee/caffeine/orca_opt.out create mode 100644 Kaffee/caffeine/orca_sscc.out create mode 100644 Kaffee/caffeine/output diff --git a/Kaffee/caffeine/orca_nmr.out b/Kaffee/caffeine/orca_nmr.out new file mode 100644 index 0000000..451c7c6 --- /dev/null +++ b/Kaffee/caffeine/orca_nmr.out @@ -0,0 +1,3258 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Fri Apr 17 11:31:29 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 32260 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/caffeine + *********************************** + + + +*************************************** +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> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.533694 0.655116 -0.071051 + C 1.702756 -0.746988 -0.139393 + N 0.541795 -1.526845 -0.076998 + C 0.308774 1.373874 0.053624 + C -0.806898 0.468047 0.122423 + C -0.687636 -0.920489 0.051777 + N -2.169234 0.706600 0.236542 + C -2.764138 -0.523119 0.231776 + N -1.900053 -1.534472 0.118778 + C 0.679145 -2.974993 -0.150886 + O 2.812335 -1.256406 -0.249935 + O 0.262550 2.605642 0.090683 + C -2.803085 2.005517 0.385561 + C 2.768824 1.429726 -0.145431 + H -3.854121 -0.631890 0.312058 + H 1.177107 -3.267028 -1.096154 + H -0.334166 -3.411021 -0.100588 + H 1.298785 -3.348278 0.688178 + H -2.366726 2.719109 -0.336982 + H -2.636424 2.410856 1.403853 + H -3.889012 1.898589 0.206516 + H 3.294851 1.228389 -1.099099 + H 3.450034 1.147481 0.680650 + H 2.489441 2.495283 -0.074600 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.898262 1.237990 -0.134267 + 1 C 6.0000 0 12.011 3.217743 -1.411603 -0.263415 + 2 N 7.0000 0 14.007 1.023844 -2.885319 -0.145505 + 3 C 6.0000 0 12.011 0.583498 2.596246 0.101335 + 4 C 6.0000 0 12.011 -1.524816 0.884481 0.231346 + 5 C 6.0000 0 12.011 -1.299444 -1.739472 0.097844 + 6 N 7.0000 0 14.007 -4.099258 1.335280 0.447000 + 7 C 6.0000 0 12.011 -5.223464 -0.988552 0.437993 + 8 N 7.0000 0 14.007 -3.590580 -2.899732 0.224458 + 9 C 6.0000 0 12.011 1.283398 -5.621922 -0.285133 + 10 O 8.0000 0 15.999 5.314543 -2.374263 -0.472309 + 11 O 8.0000 0 15.999 0.496148 4.923950 0.171366 + 12 C 6.0000 0 12.011 -5.297063 3.789878 0.728605 + 13 C 6.0000 0 12.011 5.232319 2.701791 -0.274825 + 14 H 1.0000 0 1.008 -7.283233 -1.194099 0.589704 + 15 H 1.0000 0 1.008 2.224410 -6.173788 -2.071431 + 16 H 1.0000 0 1.008 -0.631482 -6.445896 -0.190084 + 17 H 1.0000 0 1.008 2.454348 -6.327328 1.300468 + 18 H 1.0000 0 1.008 -4.472464 5.138371 -0.636804 + 19 H 1.0000 0 1.008 -4.982119 4.555858 2.652898 + 20 H 1.0000 0 1.008 -7.349168 3.587813 0.390259 + 21 H 1.0000 0 1.008 6.226366 2.321319 -2.076996 + 22 H 1.0000 0 1.008 6.519619 2.168425 1.286242 + 23 H 1.0000 0 1.008 4.704362 4.715401 -0.140974 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413912379048 0.00000000 0.00000000 + N 2 1 0 1.399964470976 116.81371214 0.00000000 + C 1 2 3 1.425687877689 127.36546640 359.92816466 + C 4 1 2 1.438742460593 110.67221069 0.69907277 + C 3 2 1 1.376862804757 119.95559209 359.67912336 + N 5 4 1 1.387764409713 131.06744336 180.46126755 + C 7 5 4 1.366068191172 105.81188629 178.92555772 + N 8 7 5 1.335007987181 113.60170094 359.74746398 + C 3 2 1 1.456522258308 118.25458485 179.72051503 + O 2 1 3 1.225924871160 121.64457026 179.89867425 + O 4 1 2 1.233191969436 122.57470412 180.81969052 + C 7 5 4 1.452982837287 126.18199001 356.62283616 + C 1 2 3 1.459828467115 114.99612472 180.25215569 + H 8 7 5 1.098334771485 121.40391183 179.92437681 + H 10 3 2 1.107601998234 110.35514755 301.26857126 + H 10 3 2 1.104286868666 107.68227760 180.79839959 + H 10 3 2 1.107846477144 110.44644518 60.39445675 + H 13 7 5 1.105301364422 109.74805706 45.78078951 + H 13 7 5 1.108600104233 110.82322118 286.87970864 + H 13 7 5 1.105770391419 108.98737017 166.46940756 + H 14 1 2 1.107575571472 110.44129477 59.87410357 + H 14 1 2 1.107302633739 110.31880163 300.94056482 + H 14 1 2 1.103849451465 107.14549123 180.33296877 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671907173761 0.00000000 0.00000000 + N 2 1 0 2.645549447365 116.81371214 0.00000000 + C 1 2 3 2.694159641283 127.36546640 359.92816466 + C 4 1 2 2.718829227765 110.67221069 0.69907277 + C 3 2 1 2.601893624973 119.95559209 359.67912336 + N 5 4 1 2.622494672760 131.06744336 180.46126755 + C 7 5 4 2.581494761577 105.81188629 178.92555772 + N 8 7 5 2.522799482370 113.60170094 359.74746398 + C 3 2 1 2.752428176164 118.25458485 179.72051503 + O 2 1 3 2.316662267255 121.64457026 179.89867425 + O 4 1 2 2.330395092785 122.57470412 180.81969052 + C 7 5 4 2.745739639761 126.18199001 356.62283616 + C 1 2 3 2.758676005350 114.99612472 180.25215569 + H 8 7 5 2.075551921470 121.40391183 179.92437681 + H 10 3 2 2.093064442047 110.35514755 301.26857126 + H 10 3 2 2.086799755065 107.68227760 180.79839959 + H 10 3 2 2.093526440232 110.44644518 60.39445675 + H 13 7 5 2.088716874208 109.74805706 45.78078951 + H 13 7 5 2.094950589037 110.82322118 286.87970864 + H 13 7 5 2.089603206780 108.98737017 166.46940756 + H 14 1 2 2.093014502704 110.44129477 59.87410357 + H 14 1 2 2.092498725137 110.31880163 300.94056482 + H 14 1 2 2.085973156348 107.14549123 180.33296877 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 3 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 4 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 3 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 1338 +Number of shells ... 390 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 5988 + # of shells in Aux-J ... 1356 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5988 + # of shells in Aux-JK ... 1356 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5988 + # of shells in Aux-C ... 1356 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 390 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 76245 +Shell pairs after pre-screening ... 54884 +Total number of primitive shell pairs ... 192019 +Primitive shell pairs kept ... 98149 + la=0 lb=0: 4992 shell pairs + la=1 lb=0: 12636 shell pairs + la=1 lb=1: 7914 shell pairs + la=2 lb=0: 6396 shell pairs + la=2 lb=1: 7938 shell pairs + la=2 lb=2: 2048 shell pairs + la=3 lb=0: 3081 shell pairs + la=3 lb=1: 3732 shell pairs + la=3 lb=2: 1905 shell pairs + la=3 lb=3: 464 shell pairs + la=4 lb=0: 1179 shell pairs + la=4 lb=1: 1437 shell pairs + la=4 lb=2: 738 shell pairs + la=4 lb=3: 346 shell pairs + la=4 lb=4: 78 shell pairs + +Checking whether 4 symmetric matrices of dimension 1338 fit in memory +:Max Core in MB = 4096.00 + MB in use = 77.49 + MB left = 4018.51 + MB needed = 27.34 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 7.5 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 4.6 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.7 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.406877917253 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.887e-06 +Time for diagonalization ... 0.649 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.286 sec +Total time needed ... 1.208 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 ... 121562 +Total number of batches ... 1912 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5065 +Grids setup in 1.9 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 22.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 542.7 MB +------------------------------------------------------------------------------- + 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 .... 5988 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 102 + Basis Dimension Dim .... 1338 + Nuclear Repulsion ENuc .... 924.4068779173 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 ( 6.2 sec) +Making the grid ... done ( 0.6 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 4.0 sec) + promolecular density results + # of electrons = 101.996147781 + EX = -86.375985420 + EC = -3.456199031 + EX+EC = -89.832184451 +Transforming the Hamiltonian ... done ( 0.2 sec) +Diagonalizing the Hamiltonian ... done ( 0.6 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 12.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 14.0 sec +Maximum memory used throughout the entire GUESS-calculation: 314.7 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -680.4386436630240951 0.00e+00 3.94e-04 5.01e-02 3.01e-01 0.700 83.2 + 2 -680.6158854339894333 -1.77e-01 2.63e-04 3.86e-02 8.32e-02 0.700 76.7 + ***Turning on AO-DIIS*** + 3 -680.6657438378788356 -4.99e-02 1.72e-04 2.07e-02 3.41e-02 0.700 74.5 + 4 -680.7035549321228700 -3.78e-02 3.95e-04 4.90e-02 2.06e-02 0.000 71.9 + 5 -680.7897762849697756 -8.62e-02 5.22e-05 4.25e-03 8.31e-03 0.000 73.5 + 6 -680.7906045323313720 -8.28e-04 2.65e-05 2.48e-03 3.58e-03 0.000 69.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -680.7906789397109151 -7.44e-05 1.29e-05 1.13e-03 1.92e-03 69.1 + *** Restarting incremental Fock matrix formation *** + 8 -680.7906957929535565 -1.69e-05 1.01e-05 7.76e-04 1.45e-04 81.7 + 9 -680.7906951708396264 6.22e-07 2.81e-06 2.50e-04 2.25e-04 64.3 + 10 -680.7906976868828224 -2.52e-06 3.06e-06 2.24e-04 8.13e-05 62.9 + 11 -680.7906969214061519 7.65e-07 7.40e-07 7.87e-05 2.08e-04 61.1 + 12 -680.7906979871618205 -1.07e-06 1.37e-06 9.38e-05 4.12e-05 58.4 + 13 -680.7906980656039195 -7.84e-08 4.57e-07 3.11e-05 8.20e-05 59.7 + 14 -680.7906979820202196 8.36e-08 7.37e-07 5.16e-05 1.95e-05 57.8 + 15 -680.7906977093714431 2.73e-07 4.02e-07 2.90e-05 3.78e-05 57.9 + 16 -680.7906980052880499 -2.96e-07 4.36e-07 5.19e-05 6.19e-06 56.6 + 17 -680.7906981453502340 -1.40e-07 3.04e-07 4.28e-05 9.42e-06 54.8 + 18 -680.7906977382858713 4.07e-07 5.46e-07 6.12e-05 1.01e-06 54.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -680.79069769666057 Eh -18525.25669 eV + +Components: +Nuclear Repulsion : 924.40687791725281 Eh 25154.38997 eV +Electronic Energy : -1605.19757561391339 Eh -43679.64666 eV +One Electron Energy: -2759.79775740335890 Eh -75097.91488 eV +Two Electron Energy: 1154.60018178944551 Eh 31418.26822 eV + +Virial components: +Potential Energy : -1358.55671085052745 Eh -36968.20753 eV +Kinetic Energy : 677.76601315386677 Eh 18442.95084 eV +Virial Ratio : 2.00446272678785 + +DFT components: +N(Alpha) : 51.000088718682 electrons +N(Beta) : 51.000088718682 electrons +N(Total) : 102.000177437364 electrons +E(X) : -88.752363866022 Eh +E(C) : -3.461601926274 Eh +E(XC) : -92.213965792296 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.0706e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.1161e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.4614e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9218e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0071e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.3569e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.861424 -513.2455 + 1 2.0000 -18.858546 -513.1671 + 2 2.0000 -14.187117 -386.0511 + 3 2.0000 -14.166086 -385.4788 + 4 2.0000 -14.158337 -385.2679 + 5 2.0000 -14.110898 -383.9771 + 6 2.0000 -10.122134 -275.4373 + 7 2.0000 -10.103384 -274.9271 + 8 2.0000 -10.071757 -274.0664 + 9 2.0000 -10.069944 -274.0171 + 10 2.0000 -10.054190 -273.5884 + 11 2.0000 -10.034447 -273.0512 + 12 2.0000 -10.033394 -273.0225 + 13 2.0000 -10.021814 -272.7074 + 14 2.0000 -1.001695 -27.2575 + 15 2.0000 -0.978190 -26.6179 + 16 2.0000 -0.967986 -26.3402 + 17 2.0000 -0.908256 -24.7149 + 18 2.0000 -0.872995 -23.7554 + 19 2.0000 -0.845167 -22.9982 + 20 2.0000 -0.736999 -20.0548 + 21 2.0000 -0.686188 -18.6721 + 22 2.0000 -0.676840 -18.4177 + 23 2.0000 -0.657138 -17.8816 + 24 2.0000 -0.605424 -16.4744 + 25 2.0000 -0.590808 -16.0767 + 26 2.0000 -0.553266 -15.0551 + 27 2.0000 -0.534489 -14.5442 + 28 2.0000 -0.490196 -13.3389 + 29 2.0000 -0.465555 -12.6684 + 30 2.0000 -0.463233 -12.6052 + 31 2.0000 -0.439147 -11.9498 + 32 2.0000 -0.436743 -11.8844 + 33 2.0000 -0.413517 -11.2524 + 34 2.0000 -0.412445 -11.2232 + 35 2.0000 -0.410957 -11.1827 + 36 2.0000 -0.394070 -10.7232 + 37 2.0000 -0.387890 -10.5550 + 38 2.0000 -0.382966 -10.4210 + 39 2.0000 -0.380713 -10.3597 + 40 2.0000 -0.362436 -9.8624 + 41 2.0000 -0.353369 -9.6157 + 42 2.0000 -0.351479 -9.5642 + 43 2.0000 -0.349544 -9.5116 + 44 2.0000 -0.294351 -8.0097 + 45 2.0000 -0.271051 -7.3757 + 46 2.0000 -0.257899 -7.0178 + 47 2.0000 -0.251516 -6.8441 + 48 2.0000 -0.239852 -6.5267 + 49 2.0000 -0.226006 -6.1499 + 50 2.0000 -0.200184 -5.4473 + 51 0.0000 -0.068339 -1.8596 + 52 0.0000 -0.019742 -0.5372 + 53 0.0000 -0.014059 -0.3826 + 54 0.0000 -0.011979 -0.3260 + 55 0.0000 -0.001192 -0.0324 + 56 0.0000 0.011448 0.3115 + 57 0.0000 0.022454 0.6110 + 58 0.0000 0.028719 0.7815 + 59 0.0000 0.031118 0.8468 + 60 0.0000 0.035959 0.9785 + 61 0.0000 0.042055 1.1444 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.290589 + 1 C : 0.620944 + 2 N : -0.297773 + 3 C : 0.476670 + 4 C : -0.012496 + 5 C : 0.312882 + 6 N : -0.172928 + 7 C : 0.146326 + 8 N : -0.414845 + 9 C : -0.227202 + 10 O : -0.463268 + 11 O : -0.493975 + 12 C : -0.218320 + 13 C : -0.256196 + 14 H : 0.127605 + 15 H : 0.141408 + 16 H : 0.098363 + 17 H : 0.141978 + 18 H : 0.139257 + 19 H : 0.142500 + 20 H : 0.100224 + 21 H : 0.143200 + 22 H : 0.143300 + 23 H : 0.112935 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.568934 s : 3.568934 + pz : 1.516014 p : 3.605565 + px : 1.082110 + py : 1.007441 + dz2 : 0.008155 d : 0.107965 + dxz : 0.022363 + dyz : 0.015843 + dx2y2 : 0.028091 + dxy : 0.033514 + f0 : 0.001267 f : 0.007540 + f+1 : 0.000763 + f-1 : 0.000799 + f+2 : 0.000657 + f-2 : 0.000713 + f+3 : 0.001888 + f-3 : 0.001452 + g0 : 0.000025 g : 0.000585 + g+1 : 0.000036 + g-1 : 0.000036 + g+2 : 0.000041 + g-2 : 0.000036 + g+3 : 0.000007 + g-3 : 0.000086 + g+4 : 0.000160 + g-4 : 0.000158 + + 1 C s : 3.064170 s : 3.064170 + pz : 0.836936 p : 2.099443 + px : 0.666965 + py : 0.595542 + dz2 : 0.011809 d : 0.198440 + dxz : 0.057259 + dyz : 0.036790 + dx2y2 : 0.044609 + dxy : 0.047973 + f0 : 0.002179 f : 0.015515 + f+1 : 0.000776 + f-1 : 0.000576 + f+2 : 0.002267 + f-2 : 0.002411 + f+3 : 0.005862 + f-3 : 0.001444 + g0 : 0.000049 g : 0.001488 + g+1 : 0.000178 + g-1 : 0.000112 + g+2 : 0.000096 + g-2 : 0.000095 + g+3 : 0.000028 + g-3 : 0.000199 + g+4 : 0.000394 + g-4 : 0.000337 + + 2 N s : 3.565174 s : 3.565174 + pz : 1.517672 p : 3.607096 + px : 1.012149 + py : 1.077274 + dz2 : 0.007349 d : 0.116611 + dxz : 0.020639 + dyz : 0.021719 + dx2y2 : 0.038525 + dxy : 0.028378 + f0 : 0.001325 f : 0.008247 + f+1 : 0.000964 + f-1 : 0.000839 + f+2 : 0.000687 + f-2 : 0.000728 + f+3 : 0.002081 + f-3 : 0.001623 + g0 : 0.000029 g : 0.000645 + g+1 : 0.000044 + g-1 : 0.000041 + g+2 : 0.000039 + g-2 : 0.000051 + g+3 : 0.000010 + g-3 : 0.000092 + g+4 : 0.000165 + g-4 : 0.000175 + + 3 C s : 3.130632 s : 3.130632 + pz : 0.813368 p : 2.216997 + px : 0.698295 + py : 0.705334 + dz2 : 0.011019 d : 0.160643 + dxz : 0.026007 + dyz : 0.050857 + dx2y2 : 0.039920 + dxy : 0.032841 + f0 : 0.001933 f : 0.013713 + f+1 : 0.000652 + f-1 : 0.000827 + f+2 : 0.002105 + f-2 : 0.001593 + f+3 : 0.004859 + f-3 : 0.001743 + g0 : 0.000039 g : 0.001345 + g+1 : 0.000063 + g-1 : 0.000183 + g+2 : 0.000074 + g-2 : 0.000088 + g+3 : 0.000014 + g-3 : 0.000193 + g+4 : 0.000303 + g-4 : 0.000389 + + 4 C s : 3.339784 s : 3.339784 + pz : 1.110873 p : 2.601151 + px : 0.653413 + py : 0.836865 + dz2 : 0.005231 d : 0.057101 + dxz : 0.039944 + dyz : 0.021652 + dx2y2 : -0.014062 + dxy : 0.004336 + f0 : 0.002305 f : 0.013637 + f+1 : 0.001135 + f-1 : 0.000984 + f+2 : 0.002063 + f-2 : 0.000775 + f+3 : 0.003002 + f-3 : 0.003373 + g0 : 0.000033 g : 0.000823 + g+1 : 0.000085 + g-1 : 0.000051 + g+2 : 0.000061 + g-2 : 0.000040 + g+3 : 0.000060 + g-3 : 0.000091 + g+4 : 0.000196 + g-4 : 0.000206 + + 5 C s : 3.168183 s : 3.168183 + pz : 0.937379 p : 2.396624 + px : 0.720620 + py : 0.738626 + dz2 : 0.004543 d : 0.106438 + dxz : 0.044807 + dyz : 0.029708 + dx2y2 : -0.013102 + dxy : 0.040482 + f0 : 0.002405 f : 0.014845 + f+1 : 0.000892 + f-1 : 0.000836 + f+2 : 0.002060 + f-2 : 0.001535 + f+3 : 0.005511 + f-3 : 0.001607 + g0 : 0.000037 g : 0.001027 + g+1 : 0.000127 + g-1 : 0.000075 + g+2 : 0.000070 + g-2 : 0.000051 + g+3 : 0.000016 + g-3 : 0.000153 + g+4 : 0.000276 + g-4 : 0.000221 + + 6 N s : 3.494519 s : 3.494519 + pz : 1.432414 p : 3.557656 + px : 1.071451 + py : 1.053791 + dz2 : 0.006049 d : 0.110481 + dxz : 0.028853 + dyz : 0.022497 + dx2y2 : 0.030293 + dxy : 0.022789 + f0 : 0.001334 f : 0.009578 + f+1 : 0.000985 + f-1 : 0.001065 + f+2 : 0.001097 + f-2 : 0.000710 + f+3 : 0.001843 + f-3 : 0.002545 + g0 : 0.000033 g : 0.000693 + g+1 : 0.000051 + g-1 : 0.000055 + g+2 : 0.000052 + g-2 : 0.000044 + g+3 : 0.000091 + g-3 : 0.000014 + g+4 : 0.000169 + g-4 : 0.000185 + + 7 C s : 3.120288 s : 3.120288 + pz : 0.940648 p : 2.591526 + px : 0.946108 + py : 0.704770 + dz2 : 0.004449 d : 0.129986 + dxz : 0.013713 + dyz : 0.040387 + dx2y2 : 0.058379 + dxy : 0.013057 + f0 : 0.001853 f : 0.010993 + f+1 : 0.001140 + f-1 : 0.000246 + f+2 : 0.000549 + f-2 : 0.002350 + f+3 : 0.001350 + f-3 : 0.003504 + g0 : 0.000027 g : 0.000881 + g+1 : 0.000053 + g-1 : 0.000113 + g+2 : 0.000057 + g-2 : 0.000063 + g+3 : 0.000102 + g-3 : 0.000028 + g+4 : 0.000218 + g-4 : 0.000221 + + 8 N s : 3.637919 s : 3.637919 + pz : 1.223057 p : 3.694551 + px : 1.035505 + py : 1.435989 + dz2 : 0.008623 d : 0.073837 + dxz : 0.015530 + dyz : 0.013553 + dx2y2 : 0.013303 + dxy : 0.022829 + f0 : 0.001021 f : 0.007968 + f+1 : 0.000959 + f-1 : 0.000682 + f+2 : 0.000303 + f-2 : 0.001233 + f+3 : 0.001858 + f-3 : 0.001913 + g0 : 0.000038 g : 0.000570 + g+1 : 0.000041 + g-1 : 0.000055 + g+2 : 0.000021 + g-2 : 0.000065 + g+3 : 0.000036 + g-3 : 0.000052 + g+4 : 0.000128 + g-4 : 0.000134 + + 9 C s : 3.242038 s : 3.242038 + pz : 1.070885 p : 2.880705 + px : 1.031397 + py : 0.778423 + dz2 : 0.015463 d : 0.097689 + dxz : 0.019051 + dyz : 0.027572 + dx2y2 : 0.019832 + dxy : 0.015770 + f0 : 0.000834 f : 0.006287 + f+1 : 0.000531 + f-1 : 0.000764 + f+2 : 0.001571 + f-2 : 0.000573 + f+3 : 0.001277 + f-3 : 0.000737 + g0 : 0.000043 g : 0.000484 + g+1 : 0.000053 + g-1 : 0.000065 + g+2 : 0.000068 + g-2 : 0.000043 + g+3 : 0.000004 + g-3 : 0.000051 + g+4 : 0.000066 + g-4 : 0.000091 + + 10 O s : 3.776535 s : 3.776535 + pz : 1.480735 p : 4.638340 + px : 1.448261 + py : 1.709343 + dz2 : 0.005280 d : 0.043566 + dxz : 0.012386 + dyz : 0.003088 + dx2y2 : 0.010786 + dxy : 0.012026 + f0 : 0.000420 f : 0.004451 + f+1 : 0.000655 + f-1 : 0.000181 + f+2 : 0.000381 + f-2 : 0.000489 + f+3 : 0.000960 + f-3 : 0.001365 + g0 : 0.000027 g : 0.000376 + g+1 : 0.000053 + g-1 : 0.000012 + g+2 : 0.000030 + g-2 : 0.000037 + g+3 : 0.000007 + g-3 : 0.000047 + g+4 : 0.000065 + g-4 : 0.000099 + + 11 O s : 3.782134 s : 3.782134 + pz : 1.472500 p : 4.663313 + px : 1.796678 + py : 1.394135 + dz2 : 0.005668 d : 0.043958 + dxz : 0.000444 + dyz : 0.014213 + dx2y2 : 0.015321 + dxy : 0.008314 + f0 : 0.000414 f : 0.004213 + f+1 : 0.000060 + f-1 : 0.000762 + f+2 : 0.000728 + f-2 : 0.000030 + f+3 : 0.000896 + f-3 : 0.001322 + g0 : 0.000025 g : 0.000356 + g+1 : 0.000000 + g-1 : 0.000061 + g+2 : 0.000055 + g-2 : 0.000009 + g+3 : 0.000002 + g-3 : 0.000046 + g+4 : 0.000095 + g-4 : 0.000062 + + 12 C s : 3.240590 s : 3.240590 + pz : 1.066521 p : 2.878964 + px : 0.978230 + py : 0.834212 + dz2 : 0.017559 d : 0.092532 + dxz : 0.008300 + dyz : 0.029713 + dx2y2 : 0.022103 + dxy : 0.014857 + f0 : 0.000815 f : 0.005767 + f+1 : 0.000544 + f-1 : 0.000622 + f+2 : 0.000652 + f-2 : 0.001226 + f+3 : 0.000664 + f-3 : 0.001244 + g0 : 0.000052 g : 0.000467 + g+1 : 0.000033 + g-1 : 0.000083 + g+2 : 0.000042 + g-2 : 0.000046 + g+3 : 0.000054 + g-3 : 0.000007 + g+4 : 0.000085 + g-4 : 0.000066 + + 13 C s : 3.236882 s : 3.236882 + pz : 1.071728 p : 2.912123 + px : 0.867237 + py : 0.973158 + dz2 : 0.015300 d : 0.100367 + dxz : 0.036500 + dyz : 0.010555 + dx2y2 : 0.020210 + dxy : 0.017802 + f0 : 0.000788 f : 0.006332 + f+1 : 0.000603 + f-1 : 0.000695 + f+2 : 0.000564 + f-2 : 0.001529 + f+3 : 0.001454 + f-3 : 0.000699 + g0 : 0.000043 g : 0.000491 + g+1 : 0.000089 + g-1 : 0.000029 + g+2 : 0.000046 + g-2 : 0.000066 + g+3 : 0.000006 + g-3 : 0.000050 + g+4 : 0.000082 + g-4 : 0.000082 + + 14 H s : 0.826894 s : 0.826894 + pz : 0.016470 p : 0.041077 + px : 0.017728 + py : 0.006880 + dz2 : 0.000581 d : 0.004347 + dxz : 0.001152 + dyz : 0.000058 + dx2y2 : 0.001324 + dxy : 0.001232 + f0 : 0.000000 f : 0.000078 + f+1 : 0.000031 + f-1 : 0.000001 + f+2 : -0.000002 + f-2 : 0.000000 + f+3 : 0.000049 + f-3 : -0.000001 + + 15 H s : 0.816422 s : 0.816422 + pz : 0.013026 p : 0.037152 + px : 0.014737 + py : 0.009388 + dz2 : 0.001594 d : 0.004929 + dxz : 0.001144 + dyz : 0.001070 + dx2y2 : 0.000628 + dxy : 0.000494 + f0 : 0.000007 f : 0.000089 + f+1 : 0.000045 + f-1 : 0.000016 + f+2 : 0.000005 + f-2 : 0.000014 + f+3 : 0.000001 + f-3 : 0.000001 + + 16 H s : 0.852906 s : 0.852906 + pz : 0.014777 p : 0.043120 + px : 0.016272 + py : 0.012070 + dz2 : 0.000523 d : 0.005518 + dxz : 0.001636 + dyz : 0.000251 + dx2y2 : 0.001382 + dxy : 0.001726 + f0 : 0.000000 f : 0.000094 + f+1 : 0.000030 + f-1 : 0.000005 + f+2 : 0.000002 + f-2 : -0.000000 + f+3 : 0.000007 + f-3 : 0.000049 + + 17 H s : 0.815943 s : 0.815943 + pz : 0.013380 p : 0.037073 + px : 0.014016 + py : 0.009677 + dz2 : 0.001573 d : 0.004916 + dxz : 0.000932 + dyz : 0.000851 + dx2y2 : 0.000867 + dxy : 0.000693 + f0 : 0.000002 f : 0.000089 + f+1 : 0.000034 + f-1 : 0.000013 + f+2 : 0.000007 + f-2 : 0.000027 + f+3 : 0.000002 + f-3 : 0.000004 + + 18 H s : 0.816893 s : 0.816893 + pz : 0.012560 p : 0.038721 + px : 0.014891 + py : 0.011270 + dz2 : 0.001393 d : 0.005037 + dxz : 0.000646 + dyz : 0.000997 + dx2y2 : 0.001201 + dxy : 0.000800 + f0 : 0.000010 f : 0.000092 + f+1 : 0.000006 + f-1 : 0.000017 + f+2 : 0.000010 + f-2 : 0.000036 + f+3 : 0.000011 + f-3 : 0.000002 + + 19 H s : 0.816951 s : 0.816951 + pz : 0.013085 p : 0.035692 + px : 0.013708 + py : 0.008900 + dz2 : 0.001454 d : 0.004769 + dxz : 0.001326 + dyz : 0.001317 + dx2y2 : 0.000372 + dxy : 0.000300 + f0 : 0.000026 f : 0.000089 + f+1 : 0.000007 + f-1 : 0.000046 + f+2 : 0.000005 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : 0.000001 + + 20 H s : 0.855699 s : 0.855699 + pz : 0.015392 p : 0.038870 + px : 0.013546 + py : 0.009932 + dz2 : 0.000610 d : 0.005116 + dxz : 0.001632 + dyz : 0.000158 + dx2y2 : 0.001168 + dxy : 0.001548 + f0 : 0.000005 f : 0.000091 + f+1 : 0.000025 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000001 + f+3 : 0.000047 + f-3 : 0.000005 + + 21 H s : 0.814877 s : 0.814877 + pz : 0.012771 p : 0.036873 + px : 0.009737 + py : 0.014365 + dz2 : 0.001592 d : 0.004961 + dxz : 0.001227 + dyz : 0.001047 + dx2y2 : 0.000577 + dxy : 0.000518 + f0 : 0.000009 f : 0.000089 + f+1 : 0.000054 + f-1 : 0.000006 + f+2 : 0.000010 + f-2 : 0.000008 + f+3 : 0.000001 + f-3 : 0.000001 + + 22 H s : 0.814957 s : 0.814957 + pz : 0.013024 p : 0.036700 + px : 0.009630 + py : 0.014046 + dz2 : 0.001566 d : 0.004954 + dxz : 0.001024 + dyz : 0.000735 + dx2y2 : 0.000863 + dxy : 0.000766 + f0 : 0.000003 f : 0.000089 + f+1 : 0.000038 + f-1 : 0.000005 + f+2 : 0.000019 + f-2 : 0.000017 + f+3 : 0.000002 + f-3 : 0.000005 + + 23 H s : 0.833973 s : 0.833973 + pz : 0.015204 p : 0.047292 + px : 0.016241 + py : 0.015848 + dz2 : 0.000529 d : 0.005705 + dxz : 0.000324 + dyz : 0.001582 + dx2y2 : 0.001842 + dxy : 0.001427 + f0 : 0.000001 f : 0.000094 + f+1 : 0.000003 + f-1 : 0.000031 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000027 + f-3 : 0.000029 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.229399 + 1 C : -0.566946 + 2 N : 0.221554 + 3 C : -0.500483 + 4 C : -0.120479 + 5 C : -0.282863 + 6 N : 0.218695 + 7 C : -0.084886 + 8 N : 0.228751 + 9 C : 0.224554 + 10 O : 0.250949 + 11 O : 0.234290 + 12 C : 0.235789 + 13 C : 0.211988 + 14 H : -0.060778 + 15 H : -0.045159 + 16 H : -0.054227 + 17 H : -0.045026 + 18 H : -0.043305 + 19 H : -0.041410 + 20 H : -0.048024 + 21 H : -0.047450 + 22 H : -0.047823 + 23 H : -0.067107 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.721207 s : 2.721207 + pz : 1.233863 p : 3.453856 + px : 1.110008 + py : 1.109985 + dz2 : 0.050180 d : 0.546817 + dxz : 0.083672 + dyz : 0.072503 + dx2y2 : 0.178440 + dxy : 0.162021 + f0 : 0.004173 f : 0.046011 + f+1 : 0.003171 + f-1 : 0.003503 + f+2 : 0.005288 + f-2 : 0.005650 + f+3 : 0.017351 + f-3 : 0.006876 + g0 : 0.000111 g : 0.002711 + g+1 : 0.000296 + g-1 : 0.000300 + g+2 : 0.000301 + g-2 : 0.000307 + g+3 : 0.000071 + g-3 : 0.000266 + g+4 : 0.000526 + g-4 : 0.000533 + + 1 C s : 2.525144 s : 2.525144 + pz : 0.744623 p : 2.609712 + px : 0.970628 + py : 0.894461 + dz2 : 0.101034 d : 1.222613 + dxz : 0.217306 + dyz : 0.155140 + dx2y2 : 0.381401 + dxy : 0.367734 + f0 : 0.009609 f : 0.194851 + f+1 : 0.014807 + f-1 : 0.010651 + f+2 : 0.024686 + f-2 : 0.027288 + f+3 : 0.068984 + f-3 : 0.038827 + g0 : 0.000704 g : 0.014625 + g+1 : 0.002450 + g-1 : 0.001332 + g+2 : 0.001665 + g-2 : 0.001673 + g+3 : 0.000222 + g-3 : 0.000977 + g+4 : 0.003197 + g-4 : 0.002405 + + 2 N s : 2.697428 s : 2.697428 + pz : 1.235663 p : 3.453473 + px : 1.127042 + py : 1.090767 + dz2 : 0.047447 d : 0.574315 + dxz : 0.086362 + dyz : 0.087154 + dx2y2 : 0.163457 + dxy : 0.189896 + f0 : 0.004756 f : 0.050244 + f+1 : 0.003807 + f-1 : 0.003204 + f+2 : 0.005903 + f-2 : 0.006738 + f+3 : 0.018286 + f-3 : 0.007550 + g0 : 0.000118 g : 0.002986 + g+1 : 0.000388 + g-1 : 0.000321 + g+2 : 0.000310 + g-2 : 0.000346 + g+3 : 0.000073 + g-3 : 0.000320 + g+4 : 0.000545 + g-4 : 0.000565 + + 3 C s : 2.542810 s : 2.542810 + pz : 0.728618 p : 2.634321 + px : 0.897591 + py : 1.008113 + dz2 : 0.089427 d : 1.145479 + dxz : 0.116923 + dyz : 0.229601 + dx2y2 : 0.294813 + dxy : 0.414716 + f0 : 0.008858 f : 0.164844 + f+1 : 0.007101 + f-1 : 0.015188 + f+2 : 0.025662 + f-2 : 0.015551 + f+3 : 0.059898 + f-3 : 0.032587 + g0 : 0.000545 g : 0.013029 + g+1 : 0.000653 + g-1 : 0.002566 + g+2 : 0.001361 + g-2 : 0.001475 + g+3 : 0.000092 + g-3 : 0.000974 + g+4 : 0.002209 + g-4 : 0.003153 + + 4 C s : 2.519154 s : 2.519154 + pz : 0.886204 p : 2.751963 + px : 0.889978 + py : 0.975781 + dz2 : 0.073178 d : 0.739774 + dxz : 0.129080 + dyz : 0.089533 + dx2y2 : 0.236644 + dxy : 0.211339 + f0 : 0.007106 f : 0.103577 + f+1 : 0.009165 + f-1 : 0.005874 + f+2 : 0.020516 + f-2 : 0.006326 + f+3 : 0.030418 + f-3 : 0.024171 + g0 : 0.000280 g : 0.006011 + g+1 : 0.000864 + g-1 : 0.000443 + g+2 : 0.000781 + g-2 : 0.000489 + g+3 : 0.000448 + g-3 : 0.000258 + g+4 : 0.001087 + g-4 : 0.001362 + + 5 C s : 2.512754 s : 2.512754 + pz : 0.788409 p : 2.667315 + px : 0.915975 + py : 0.962931 + dz2 : 0.084409 d : 0.958642 + dxz : 0.177949 + dyz : 0.131390 + dx2y2 : 0.272896 + dxy : 0.291998 + f0 : 0.007719 f : 0.135945 + f+1 : 0.011476 + f-1 : 0.006889 + f+2 : 0.019979 + f-2 : 0.017475 + f+3 : 0.047827 + f-3 : 0.024579 + g0 : 0.000377 g : 0.008207 + g+1 : 0.001352 + g-1 : 0.000753 + g+2 : 0.000898 + g-2 : 0.000901 + g+3 : 0.000159 + g-3 : 0.000542 + g+4 : 0.001806 + g-4 : 0.001418 + + 6 N s : 2.693706 s : 2.693706 + pz : 1.170058 p : 3.400025 + px : 1.112578 + py : 1.117389 + dz2 : 0.049137 d : 0.626970 + dxz : 0.109403 + dyz : 0.098506 + dx2y2 : 0.185609 + dxy : 0.184314 + f0 : 0.003780 f : 0.057296 + f+1 : 0.003295 + f-1 : 0.004023 + f+2 : 0.009876 + f-2 : 0.006671 + f+3 : 0.008182 + f-3 : 0.021469 + g0 : 0.000124 g : 0.003308 + g+1 : 0.000459 + g-1 : 0.000400 + g+2 : 0.000372 + g-2 : 0.000328 + g+3 : 0.000195 + g-3 : 0.000148 + g+4 : 0.000808 + g-4 : 0.000473 + + 7 C s : 2.541830 s : 2.541830 + pz : 0.778576 p : 2.648294 + px : 0.967046 + py : 0.902672 + dz2 : 0.067313 d : 0.770239 + dxz : 0.046604 + dyz : 0.159960 + dx2y2 : 0.299300 + dxy : 0.197063 + f0 : 0.006029 f : 0.117199 + f+1 : 0.007653 + f-1 : 0.008992 + f+2 : 0.005477 + f-2 : 0.024292 + f+3 : 0.029939 + f-3 : 0.034817 + g0 : 0.000336 g : 0.007324 + g+1 : 0.000417 + g-1 : 0.001370 + g+2 : 0.000857 + g-2 : 0.000999 + g+3 : 0.000379 + g-3 : 0.000148 + g+4 : 0.001312 + g-4 : 0.001508 + + 8 N s : 2.871345 s : 2.871345 + pz : 1.049675 p : 3.484212 + px : 1.098601 + py : 1.335936 + dz2 : 0.035526 d : 0.366204 + dxz : 0.080769 + dyz : 0.026649 + dx2y2 : 0.102350 + dxy : 0.120911 + f0 : 0.002754 f : 0.046838 + f+1 : 0.003309 + f-1 : 0.002592 + f+2 : 0.002090 + f-2 : 0.009802 + f+3 : 0.014118 + f-3 : 0.012173 + g0 : 0.000124 g : 0.002650 + g+1 : 0.000410 + g-1 : 0.000143 + g+2 : 0.000171 + g-2 : 0.000299 + g+3 : 0.000191 + g-3 : 0.000154 + g+4 : 0.000592 + g-4 : 0.000565 + + 9 C s : 2.487543 s : 2.487543 + pz : 0.967660 p : 2.724783 + px : 0.976973 + py : 0.780149 + dz2 : 0.080974 d : 0.491601 + dxz : 0.068457 + dyz : 0.120523 + dx2y2 : 0.117463 + dxy : 0.104184 + f0 : 0.006534 f : 0.068983 + f+1 : 0.008347 + f-1 : 0.010089 + f+2 : 0.012009 + f-2 : 0.005865 + f+3 : 0.011127 + f-3 : 0.015013 + g0 : 0.000131 g : 0.002535 + g+1 : 0.000047 + g-1 : 0.000469 + g+2 : 0.000268 + g-2 : 0.000283 + g+3 : 0.000033 + g-3 : 0.000360 + g+4 : 0.000389 + g-4 : 0.000555 + + 10 O s : 3.227638 s : 3.227638 + pz : 1.339757 p : 4.348638 + px : 1.478315 + py : 1.530565 + dz2 : 0.016918 d : 0.151710 + dxz : 0.032680 + dyz : 0.007697 + dx2y2 : 0.047458 + dxy : 0.046957 + f0 : 0.001724 f : 0.019196 + f+1 : 0.002365 + f-1 : 0.000774 + f+2 : 0.001584 + f-2 : 0.002014 + f+3 : 0.005869 + f-3 : 0.004865 + g0 : 0.000104 g : 0.001869 + g+1 : 0.000224 + g-1 : 0.000051 + g+2 : 0.000130 + g-2 : 0.000153 + g+3 : 0.000053 + g-3 : 0.000219 + g+4 : 0.000521 + g-4 : 0.000415 + + 11 O s : 3.237016 s : 3.237016 + pz : 1.333270 p : 4.355099 + px : 1.553365 + py : 1.468464 + dz2 : 0.016973 d : 0.153324 + dxz : 0.000738 + dyz : 0.035790 + dx2y2 : 0.050172 + dxy : 0.049652 + f0 : 0.001652 f : 0.018498 + f+1 : 0.000442 + f-1 : 0.002610 + f+2 : 0.002828 + f-2 : 0.000124 + f+3 : 0.006265 + f-3 : 0.004576 + g0 : 0.000089 g : 0.001773 + g+1 : 0.000003 + g-1 : 0.000249 + g+2 : 0.000196 + g-2 : 0.000078 + g+3 : 0.000019 + g-3 : 0.000198 + g+4 : 0.000388 + g-4 : 0.000553 + + 12 C s : 2.489782 s : 2.489782 + pz : 0.968327 p : 2.724188 + px : 0.931828 + py : 0.824032 + dz2 : 0.088596 d : 0.479824 + dxz : 0.030718 + dyz : 0.142377 + dx2y2 : 0.128147 + dxy : 0.089986 + f0 : 0.008247 f : 0.067912 + f+1 : 0.006304 + f-1 : 0.009381 + f+2 : 0.006611 + f-2 : 0.011952 + f+3 : 0.014681 + f-3 : 0.010735 + g0 : 0.000141 g : 0.002505 + g+1 : 0.000139 + g-1 : 0.000385 + g+2 : 0.000213 + g-2 : 0.000266 + g+3 : 0.000402 + g-3 : 0.000051 + g+4 : 0.000525 + g-4 : 0.000383 + + 13 C s : 2.487435 s : 2.487435 + pz : 0.965339 p : 2.728247 + px : 0.837855 + py : 0.925053 + dz2 : 0.083023 d : 0.500458 + dxz : 0.156688 + dyz : 0.030816 + dx2y2 : 0.123856 + dxy : 0.106074 + f0 : 0.006488 f : 0.069336 + f+1 : 0.010487 + f-1 : 0.007712 + f+2 : 0.005410 + f-2 : 0.012299 + f+3 : 0.012893 + f-3 : 0.014048 + g0 : 0.000131 g : 0.002536 + g+1 : 0.000316 + g-1 : 0.000190 + g+2 : 0.000262 + g-2 : 0.000287 + g+3 : 0.000024 + g-3 : 0.000365 + g+4 : 0.000461 + g-4 : 0.000501 + + 14 H s : 0.782090 s : 0.782090 + pz : 0.065517 p : 0.216856 + px : 0.113169 + py : 0.038170 + dz2 : 0.005591 d : 0.060160 + dxz : 0.019745 + dyz : 0.000486 + dx2y2 : 0.017056 + dxy : 0.017282 + f0 : 0.000207 f : 0.001673 + f+1 : 0.000214 + f-1 : 0.000029 + f+2 : 0.000354 + f-2 : 0.000036 + f+3 : 0.000398 + f-3 : 0.000436 + + 15 H s : 0.753682 s : 0.753682 + pz : 0.102908 p : 0.227505 + px : 0.075805 + py : 0.048792 + dz2 : 0.021097 d : 0.062351 + dxz : 0.016613 + dyz : 0.013045 + dx2y2 : 0.006705 + dxy : 0.004891 + f0 : 0.000486 f : 0.001622 + f+1 : 0.000315 + f-1 : 0.000230 + f+2 : 0.000282 + f-2 : 0.000224 + f+3 : 0.000060 + f-3 : 0.000025 + + 16 H s : 0.746191 s : 0.746191 + pz : 0.065930 p : 0.242925 + px : 0.118905 + py : 0.058090 + dz2 : 0.005450 d : 0.063463 + dxz : 0.020361 + dyz : 0.002764 + dx2y2 : 0.017776 + dxy : 0.017112 + f0 : 0.000213 f : 0.001649 + f+1 : 0.000189 + f-1 : 0.000071 + f+2 : 0.000233 + f-2 : 0.000152 + f+3 : 0.000455 + f-3 : 0.000337 + + 17 H s : 0.754007 s : 0.754007 + pz : 0.094529 p : 0.227118 + px : 0.081549 + py : 0.051040 + dz2 : 0.019969 d : 0.062281 + dxz : 0.014213 + dyz : 0.010815 + dx2y2 : 0.009852 + dxy : 0.007433 + f0 : 0.000383 f : 0.001620 + f+1 : 0.000283 + f-1 : 0.000170 + f+2 : 0.000308 + f-2 : 0.000283 + f+3 : 0.000127 + f-3 : 0.000064 + + 18 H s : 0.745987 s : 0.745987 + pz : 0.087761 p : 0.232719 + px : 0.073454 + py : 0.071504 + dz2 : 0.018321 d : 0.062962 + dxz : 0.009024 + dyz : 0.013212 + dx2y2 : 0.011781 + dxy : 0.010624 + f0 : 0.000269 f : 0.001637 + f+1 : 0.000125 + f-1 : 0.000342 + f+2 : 0.000293 + f-2 : 0.000285 + f+3 : 0.000117 + f-3 : 0.000206 + + 19 H s : 0.752735 s : 0.752735 + pz : 0.108967 p : 0.225030 + px : 0.059455 + py : 0.056607 + dz2 : 0.020975 d : 0.062035 + dxz : 0.017250 + dyz : 0.016908 + dx2y2 : 0.003546 + dxy : 0.003356 + f0 : 0.000513 f : 0.001611 + f+1 : 0.000303 + f-1 : 0.000407 + f+2 : 0.000185 + f-2 : 0.000171 + f+3 : 0.000009 + f-3 : 0.000022 + + 20 H s : 0.756697 s : 0.756697 + pz : 0.067212 p : 0.227082 + px : 0.110434 + py : 0.049437 + dz2 : 0.006546 d : 0.062611 + dxz : 0.021638 + dyz : 0.000951 + dx2y2 : 0.014518 + dxy : 0.018958 + f0 : 0.000181 f : 0.001634 + f+1 : 0.000285 + f-1 : 0.000030 + f+2 : 0.000326 + f-2 : 0.000052 + f+3 : 0.000317 + f-3 : 0.000443 + + 21 H s : 0.754593 s : 0.754593 + pz : 0.103420 p : 0.228600 + px : 0.062669 + py : 0.062510 + dz2 : 0.021108 d : 0.062630 + dxz : 0.015917 + dyz : 0.014385 + dx2y2 : 0.005272 + dxy : 0.005949 + f0 : 0.000490 f : 0.001628 + f+1 : 0.000373 + f-1 : 0.000189 + f+2 : 0.000235 + f-2 : 0.000262 + f+3 : 0.000047 + f-3 : 0.000032 + + 22 H s : 0.754468 s : 0.754468 + pz : 0.093687 p : 0.229021 + px : 0.070821 + py : 0.064512 + dz2 : 0.019910 d : 0.062704 + dxz : 0.014248 + dyz : 0.010457 + dx2y2 : 0.008559 + dxy : 0.009530 + f0 : 0.000372 f : 0.001630 + f+1 : 0.000361 + f-1 : 0.000091 + f+2 : 0.000299 + f-2 : 0.000299 + f+3 : 0.000122 + f-3 : 0.000085 + + 23 H s : 0.741569 s : 0.741569 + pz : 0.066592 p : 0.258997 + px : 0.081813 + py : 0.110592 + dz2 : 0.005716 d : 0.064884 + dxz : 0.002456 + dyz : 0.020444 + dx2y2 : 0.017667 + dxy : 0.018601 + f0 : 0.000210 f : 0.001657 + f+1 : 0.000042 + f-1 : 0.000230 + f+2 : 0.000239 + f-2 : 0.000142 + f+3 : 0.000422 + f-3 : 0.000373 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 7.2906 7.0000 -0.2906 3.2305 3.2305 0.0000 + 1 C 5.3791 6.0000 0.6209 3.8444 3.8444 -0.0000 + 2 N 7.2978 7.0000 -0.2978 3.2619 3.2619 -0.0000 + 3 C 5.5233 6.0000 0.4767 3.9283 3.9283 0.0000 + 4 C 6.0125 6.0000 -0.0125 3.3707 3.3707 0.0000 + 5 C 5.6871 6.0000 0.3129 3.7539 3.7539 0.0000 + 6 N 7.1729 7.0000 -0.1729 3.3575 3.3575 -0.0000 + 7 C 5.8537 6.0000 0.1463 3.9850 3.9850 -0.0000 + 8 N 7.4148 7.0000 -0.4148 2.9290 2.9290 -0.0000 + 9 C 6.2272 6.0000 -0.2272 3.9464 3.9464 -0.0000 + 10 O 8.4633 8.0000 -0.4633 2.0829 2.0829 0.0000 + 11 O 8.4940 8.0000 -0.4940 2.0809 2.0809 -0.0000 + 12 C 6.2183 6.0000 -0.2183 3.9307 3.9307 0.0000 + 13 C 6.2562 6.0000 -0.2562 3.9493 3.9493 0.0000 + 14 H 0.8724 1.0000 0.1276 1.0252 1.0252 -0.0000 + 15 H 0.8586 1.0000 0.1414 0.9917 0.9917 -0.0000 + 16 H 0.9016 1.0000 0.0984 1.0238 1.0238 -0.0000 + 17 H 0.8580 1.0000 0.1420 0.9910 0.9910 0.0000 + 18 H 0.8607 1.0000 0.1393 0.9934 0.9934 -0.0000 + 19 H 0.8575 1.0000 0.1425 0.9825 0.9825 0.0000 + 20 H 0.8998 1.0000 0.1002 1.0061 1.0061 -0.0000 + 21 H 0.8568 1.0000 0.1432 0.9882 0.9882 0.0000 + 22 H 0.8567 1.0000 0.1433 0.9876 0.9876 -0.0000 + 23 H 0.8871 1.0000 0.1129 1.0281 1.0281 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0049 B( 0-N , 3-C ) : 1.0278 B( 0-N , 13-C ) : 1.0490 +B( 1-C , 2-N ) : 1.0461 B( 1-C , 10-O ) : 1.8572 B( 2-N , 5-C ) : 1.0473 +B( 2-N , 9-C ) : 1.0484 B( 3-C , 4-C ) : 1.0866 B( 3-C , 11-O ) : 1.8523 +B( 4-C , 5-C ) : 1.2977 B( 4-C , 6-N ) : 0.9857 B( 5-C , 8-N ) : 1.3513 +B( 6-N , 7-C ) : 1.3034 B( 6-N , 12-C ) : 1.0117 B( 7-C , 8-N ) : 1.4690 +B( 7-C , 14-H ) : 0.9963 B( 9-C , 15-H ) : 0.9524 B( 9-C , 16-H ) : 0.9780 +B( 9-C , 17-H ) : 0.9517 B( 12-C , 18-H ) : 0.9514 B( 12-C , 19-H ) : 0.9535 +B( 12-C , 20-H ) : 0.9772 B( 13-C , 21-H ) : 0.9494 B( 13-C , 22-H ) : 0.9490 +B( 13-C , 23-H ) : 0.9769 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 20 min 42 sec + +Total time .... 1242.450 sec +Sum of individual times .... 1187.321 sec ( 95.6%) + +SCF preparation .... 0.491 sec ( 0.0%) +Fock matrix formation .... 1163.020 sec ( 93.6%) + Startup .... 0.162 sec ( 0.0% of F) + Split-RI-J .... 827.674 sec ( 71.2% of F) + XC integration .... 386.669 sec ( 33.2% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 27.728 sec ( 7.2% of XC) + Density eval. .... 159.580 sec ( 41.3% of XC) + XC-Functional eval. .... 2.702 sec ( 0.7% of XC) + XC-Potential eval. .... 195.291 sec ( 50.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.112 sec ( 0.1%) +Total Energy calculation .... 0.249 sec ( 0.0%) +Population analysis .... 0.640 sec ( 0.1%) +Orbital Transformation .... 2.387 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 10.942 sec ( 0.9%) +SOSCF solution .... 8.481 sec ( 0.7%) +Finished LeanSCF after 1242.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 596.3 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1338 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 24 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0062, 0.0036, 0.0570) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 1.0 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (523.3 sec) + DFT XC-terms ... done (505.1 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 51 NV=1287 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.8 sec) + Recalculating density on grid ... done ( 12.0 sec) + Calculating the xc-kernel ... done ( 0.3 sec) + Building VXC[dS/dB_ij] ... done (119.1 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (1162.8 sec) + + +Property integrals calculated in 1163.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 774.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -680.790697696661 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1338 +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 ... 0.006248 0.003617 0.057042 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1338 +Dimension of the CPSCF-problem ... 65637 +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 = 1.9516e-01 ( 26.0 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.6087e-03 ( 23.9 sec 0/ 3 done) + ITERATION 2: ||err||_max = 3.2828e-05 ( 25.0 sec 3/ 3 done) + +CP-SCF equations solved in 74.8 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 398.0 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 24 +Number of basis functions ... 1338 +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 ... 0.006248 0.003617 0.057042 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... YES ( 24 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -680.7906976966605725 Eh +Basis : AO + X Y Z +Electronic contribution: -0.195045555 -1.007397053 -0.110703374 +Nuclear contribution : -1.282210713 1.157277403 0.261775123 + ----------------------------------------- +Total Dipole Moment : -1.477256268 0.149880350 0.151071749 + ----------------------------------------- +Magnitude (a.u.) : 1.492505569 +Magnitude (Debye) : 3.793647671 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.035081 0.023329 0.014126 +Rotational constants in MHz : 1051.714502 699.391768 423.487773 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.459839 -0.309970 0.019004 +x,y,z [Debye]: 3.710616 -0.787880 0.048303 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 53.8 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 0N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 329.834 0.452 -3.287 + 0.500 337.900 2.181 + -4.288 2.128 284.341 + +Paramagnetic contribution to the shielding tensor (ppm): + -293.906 -38.674 9.953 + -49.001 -293.794 -1.443 + 8.589 -3.632 -152.673 + +Total shielding tensor (ppm): + 35.928 -38.222 6.666 + -48.501 44.106 0.738 + 4.301 -1.504 131.668 + + + Diagonalized sT*s matrix: + + sDSO 334.495 333.629 283.952 iso= 317.358 + sPSO -337.753 -250.756 -151.864 iso= -246.791 + --------------- --------------- --------------- + Total -3.258 82.873 132.088 iso= 70.567 + + Orientation: + X 0.6953792 -0.7154590 0.0675731 + Y 0.7185173 0.6939356 -0.0467571 + Z -0.0134386 0.0810664 0.9966181 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.460 0.410 -3.233 + -2.455 260.590 1.688 + -3.755 1.574 226.839 + +Paramagnetic contribution to the shielding tensor (ppm): + -223.762 -43.761 3.163 + -35.079 -295.286 -2.540 + 3.612 -2.157 -162.511 + +Total shielding tensor (ppm): + 43.698 -43.351 -0.069 + -37.534 -34.696 -0.852 + -0.143 -0.583 64.328 + + + Diagonalized sT*s matrix: + + sDSO 262.364 265.986 226.539 iso= 251.630 + sPSO -305.145 -214.214 -162.199 iso= -227.186 + --------------- --------------- --------------- + Total -42.781 51.772 64.340 iso= 24.444 + + Orientation: + X 0.6346349 -0.7714472 0.0459101 + Y 0.7727916 0.6339303 -0.0304226 + Z -0.0056344 0.0547862 0.9984822 + + -------------- + Nucleus 2N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 337.584 1.171 -3.590 + -2.561 332.464 1.977 + -3.955 2.216 292.922 + +Paramagnetic contribution to the shielding tensor (ppm): + -221.048 37.332 8.462 + 32.690 -279.090 -9.052 + 7.770 -10.301 -136.797 + +Total shielding tensor (ppm): + 116.536 38.503 4.872 + 30.129 53.374 -7.075 + 3.815 -8.085 156.124 + + + Diagonalized sT*s matrix: + + sDSO 334.217 336.231 292.521 iso= 320.990 + sPSO -296.477 -204.732 -135.726 iso= -212.312 + --------------- --------------- --------------- + Total 37.740 131.499 156.795 iso= 108.678 + + Orientation: + X -0.4240327 0.9035206 0.0620221 + Y 0.9025823 0.4272348 -0.0530622 + Z 0.0744409 -0.0334800 0.9966633 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 257.405 2.660 -2.583 + 0.775 267.077 1.508 + -3.225 0.394 224.130 + +Paramagnetic contribution to the shielding tensor (ppm): + -319.136 2.641 14.885 + 10.896 -219.306 -3.239 + 15.804 -1.624 -145.842 + +Total shielding tensor (ppm): + -61.732 5.301 12.302 + 11.671 47.771 -1.731 + 12.580 -1.230 78.288 + + + Diagonalized sT*s matrix: + + sDSO 266.563 258.198 223.851 iso= 249.537 + sPSO -222.588 -317.244 -144.452 iso= -228.095 + --------------- --------------- --------------- + Total 43.974 -59.047 79.399 iso= 21.442 + + Orientation: + X -0.1207101 -0.9885449 0.0905981 + Y 0.9920915 -0.1232969 -0.0235008 + Z 0.0344020 0.0870448 0.9956102 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.335 2.132 -1.824 + 4.199 264.821 0.671 + -3.428 0.168 242.734 + +Paramagnetic contribution to the shielding tensor (ppm): + -240.764 -4.352 10.113 + -4.348 -223.338 -4.148 + 9.516 -2.391 -114.563 + +Total shielding tensor (ppm): + 28.572 -2.220 8.289 + -0.149 41.482 -3.477 + 6.088 -2.222 128.171 + + + Diagonalized sT*s matrix: + + sDSO 269.906 264.495 242.489 iso= 258.963 + sPSO -241.914 -223.042 -113.710 iso= -192.888 + --------------- --------------- --------------- + Total 27.992 41.453 128.779 iso= 66.075 + + Orientation: + X -0.9963465 -0.0557766 0.0646726 + Y -0.0578348 0.9978632 -0.0304017 + Z 0.0628387 0.0340310 0.9974433 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.407 -1.009 -2.542 + -3.447 258.599 1.781 + -2.883 0.282 237.222 + +Paramagnetic contribution to the shielding tensor (ppm): + -294.282 24.675 13.908 + 0.137 -252.467 -5.690 + 11.810 -5.227 -138.863 + +Total shielding tensor (ppm): + -26.875 23.665 11.367 + -3.309 6.132 -3.909 + 8.927 -4.944 98.359 + + + Diagonalized sT*s matrix: + + sDSO 260.308 265.959 236.961 iso= 254.410 + sPSO -258.741 -289.205 -137.666 iso= -228.537 + --------------- --------------- --------------- + Total 1.567 -23.246 99.296 iso= 25.872 + + Orientation: + X 0.6642617 -0.7444998 0.0669060 + Y 0.7471976 0.6638738 -0.0311018 + Z -0.0212618 0.0706518 0.9972744 + + -------------- + Nucleus 6N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 329.890 -2.711 -1.929 + 3.869 336.599 1.512 + -4.372 5.109 309.135 + +Paramagnetic contribution to the shielding tensor (ppm): + -295.052 58.578 16.202 + 62.871 -309.618 -14.858 + 15.463 -14.038 -153.961 + +Total shielding tensor (ppm): + 34.838 55.867 14.272 + 66.740 26.980 -13.346 + 11.091 -8.928 155.173 + + + Diagonalized sT*s matrix: + + sDSO 333.982 333.021 308.620 iso= 325.208 + sPSO -364.918 -241.734 -151.979 iso= -252.877 + --------------- --------------- --------------- + Total -30.937 91.287 156.641 iso= 72.331 + + Orientation: + X -0.6153165 0.7856965 0.0637698 + Y 0.7854670 0.6179394 -0.0345313 + Z 0.0665370 -0.0288414 0.9973670 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 261.580 -1.641 -1.252 + 1.999 271.494 0.439 + -1.126 0.189 250.148 + +Paramagnetic contribution to the shielding tensor (ppm): + -278.562 -28.692 8.622 + -17.542 -232.306 -2.562 + 10.952 -3.371 -159.553 + +Total shielding tensor (ppm): + -16.982 -30.333 7.370 + -15.543 39.187 -2.123 + 9.826 -3.182 90.596 + + + Diagonalized sT*s matrix: + + sDSO 261.723 271.319 250.179 iso= 261.074 + sPSO -280.797 -231.134 -158.489 iso= -223.474 + --------------- --------------- --------------- + Total -19.074 40.185 91.690 iso= 37.600 + + Orientation: + X -0.9944013 -0.0232690 0.1030757 + Y -0.0337587 0.9942910 -0.1012216 + Z 0.1001320 0.1041346 0.9895098 + + -------------- + Nucleus 8N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 349.882 -4.006 -1.012 + -14.137 326.037 0.942 + -1.412 -0.406 340.354 + +Paramagnetic contribution to the shielding tensor (ppm): + -530.072 12.419 32.668 + 35.316 -374.730 -15.460 + 34.603 -14.691 -124.833 + +Total shielding tensor (ppm): + -180.190 8.413 31.656 + 21.179 -48.693 -14.518 + 33.191 -15.097 215.521 + + + Diagonalized sT*s matrix: + + sDSO 324.602 351.439 340.233 iso= 338.758 + sPSO -372.205 -535.942 -121.488 iso= -343.212 + --------------- --------------- --------------- + Total -47.603 -184.503 218.744 iso= -4.454 + + Orientation: + X 0.0937756 0.9911314 0.0941520 + Y 0.9944545 -0.0887266 -0.0564602 + Z 0.0476056 -0.0989245 0.9939556 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 243.679 6.175 -0.895 + -4.121 263.764 1.496 + -1.252 1.058 228.914 + +Paramagnetic contribution to the shielding tensor (ppm): + -118.135 -9.331 2.329 + 0.866 -89.568 0.143 + 2.559 0.597 -84.614 + +Total shielding tensor (ppm): + 125.544 -3.156 1.435 + -3.256 174.196 1.639 + 1.307 1.655 144.300 + + + Diagonalized sT*s matrix: + + sDSO 243.973 228.787 263.597 iso= 245.452 + sPSO -118.754 -84.453 -89.110 iso= -97.439 + --------------- --------------- --------------- + Total 125.219 144.334 174.487 iso= 148.013 + + Orientation: + X 0.9947127 0.0803068 -0.0640118 + Y 0.0678681 -0.0462446 0.9966220 + Z -0.0770753 0.9956969 0.0514503 + + -------------- + Nucleus 10O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 420.430 -12.186 -3.390 + -12.034 400.493 1.781 + -3.725 2.258 380.451 + +Paramagnetic contribution to the shielding tensor (ppm): + -638.260 65.477 48.139 + 80.409 -523.653 -24.254 + 46.040 -23.632 -82.853 + +Total shielding tensor (ppm): + -217.830 53.291 44.749 + 68.375 -123.161 -22.472 + 42.315 -21.374 297.597 + + + Diagonalized sT*s matrix: + + sDSO 394.782 426.472 380.120 iso= 400.458 + sPSO -488.269 -677.893 -78.605 iso= -414.922 + --------------- --------------- --------------- + Total -93.487 -251.421 301.514 iso= -14.464 + + Orientation: + X 0.4204044 -0.9057919 0.0529252 + Y 0.9073126 0.4192507 -0.0318241 + Z 0.0066371 0.0613987 0.9980913 + + -------------- + Nucleus 11O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 401.126 -0.660 -0.367 + 1.745 426.614 1.749 + -1.099 0.307 391.457 + +Paramagnetic contribution to the shielding tensor (ppm): + -530.803 63.981 43.690 + 31.718 -755.071 -22.941 + 41.002 -28.510 -58.626 + +Total shielding tensor (ppm): + -129.677 63.321 43.322 + 33.463 -328.457 -21.192 + 39.904 -28.202 332.830 + + + Diagonalized sT*s matrix: + + sDSO 402.416 395.103 421.678 iso= 406.399 + sPSO -523.814 -133.303 -687.383 iso= -448.167 + --------------- --------------- --------------- + Total -121.399 261.800 -265.705 iso= -41.768 + + Orientation: + X -0.9766793 0.0067616 0.2145970 + Y -0.2030575 0.2956213 -0.9334751 + Z 0.0697513 0.9552813 0.2873542 + + -------------- + Nucleus 12C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 249.648 -9.352 -2.029 + -7.086 252.436 2.662 + -2.720 3.391 232.767 + +Paramagnetic contribution to the shielding tensor (ppm): + -115.094 -13.389 -0.082 + -13.612 -87.784 0.412 + 1.602 3.314 -103.364 + +Total shielding tensor (ppm): + 134.554 -22.742 -2.110 + -20.698 164.652 3.073 + -1.118 6.705 129.403 + + + Diagonalized sT*s matrix: + + sDSO 243.391 232.409 259.051 iso= 244.950 + sPSO -120.331 -103.432 -82.479 iso= -102.081 + --------------- --------------- --------------- + Total 123.060 128.977 176.572 iso= 142.870 + + Orientation: + X 0.8719867 -0.1768290 -0.4564763 + Y 0.4673195 0.0230028 0.8837892 + Z -0.1457794 -0.9839727 0.1026938 + + -------------- + Nucleus 13C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.145 3.946 -1.618 + 15.293 252.589 0.039 + -1.381 0.423 231.610 + +Paramagnetic contribution to the shielding tensor (ppm): + -97.960 17.377 2.266 + 6.488 -113.962 -2.321 + 2.436 -2.675 -75.634 + +Total shielding tensor (ppm): + 158.185 21.322 0.648 + 21.781 138.627 -2.282 + 1.055 -2.252 155.976 + + + Diagonalized sT*s matrix: + + sDSO 244.956 231.483 263.905 iso= 246.781 + sPSO -120.395 -75.345 -91.816 iso= -95.852 + --------------- --------------- --------------- + Total 124.561 156.138 172.089 iso= 150.930 + + Orientation: + X 0.5387503 0.0682387 0.8396973 + Y -0.8390762 -0.0458527 0.5420781 + Z -0.0754931 0.9966148 -0.0325543 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.940 2.030 -2.399 + 4.351 26.821 -0.895 + -1.973 -0.320 20.457 + +Paramagnetic contribution to the shielding tensor (ppm): + -18.393 -0.706 2.043 + -3.984 -0.457 1.178 + 1.751 0.632 -0.261 + +Total shielding tensor (ppm): + 25.547 1.324 -0.356 + 0.368 26.364 0.282 + -0.222 0.312 20.195 + + + Diagonalized sT*s matrix: + + sDSO 20.337 36.620 34.260 iso= 30.406 + sPSO -0.177 -11.571 -7.364 iso= -6.371 + --------------- --------------- --------------- + Total 20.161 25.050 26.896 iso= 24.035 + + Orientation: + X 0.0641959 -0.8511035 -0.5210582 + Y -0.0551493 0.5183116 -0.8534118 + Z 0.9964123 0.0835215 -0.0136643 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 24.057 -4.732 -5.304 + -4.240 29.833 6.848 + -6.528 8.323 29.395 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.508 4.098 3.292 + 2.469 -0.327 -3.084 + 3.300 -3.928 -0.382 + +Total shielding tensor (ppm): + 25.565 -0.633 -2.012 + -1.771 29.506 3.765 + -3.229 4.395 29.013 + + + Diagonalized sT*s matrix: + + sDSO 20.383 22.615 40.287 iso= 27.762 + sPSO 3.512 3.389 -6.102 iso= 0.266 + --------------- --------------- --------------- + Total 23.895 26.005 34.185 iso= 28.028 + + Orientation: + X -0.7412968 0.5935262 -0.3133779 + Y 0.2700489 0.6912017 0.6703087 + Z -0.6144532 -0.4122703 0.6726667 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.731 7.849 -0.509 + 3.159 35.338 0.229 + -0.672 0.074 22.294 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.043 -6.729 -0.098 + -0.742 -5.390 0.023 + 0.141 0.319 -1.555 + +Total shielding tensor (ppm): + 29.688 1.120 -0.608 + 2.416 29.949 0.252 + -0.532 0.393 20.739 + + + Diagonalized sT*s matrix: + + sDSO 22.246 29.042 40.075 iso= 30.454 + sPSO -1.564 -0.942 -8.482 iso= -3.662 + --------------- --------------- --------------- + Total 20.682 28.100 31.593 iso= 26.792 + + Orientation: + X 0.0726730 -0.7198963 -0.6902666 + Y -0.0480648 0.6887645 -0.7233901 + Z 0.9961970 0.0857485 0.0154530 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.496 -6.457 5.272 + -5.827 30.941 -6.234 + 6.587 -7.357 26.366 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.837 4.948 -3.016 + 3.232 -0.738 2.867 + -3.251 3.222 1.233 + +Total shielding tensor (ppm): + 26.333 -1.510 2.255 + -2.595 30.203 -3.367 + 3.336 -4.135 27.599 + + + Diagonalized sT*s matrix: + + sDSO 20.156 22.267 40.379 iso= 27.601 + sPSO 3.779 3.674 -6.120 iso= 0.444 + --------------- --------------- --------------- + Total 23.935 25.941 34.259 iso= 28.045 + + Orientation: + X -0.6499390 0.6460097 0.4003134 + Y 0.2079349 0.6577953 -0.7239257 + Z 0.7309873 0.3872684 0.5618548 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.976 1.753 -1.843 + -2.150 35.738 -6.334 + 0.550 -6.730 29.128 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.813 -2.862 1.033 + 2.734 -5.598 2.907 + -1.710 2.768 -6.174 + +Total shielding tensor (ppm): + 26.789 -1.109 -0.810 + 0.584 30.140 -3.428 + -1.161 -3.962 22.954 + + + Diagonalized sT*s matrix: + + sDSO 25.271 26.183 39.389 iso= 30.281 + sPSO -4.059 0.786 -7.686 iso= -3.653 + --------------- --------------- --------------- + Total 21.211 26.969 31.703 iso= 26.628 + + Orientation: + X 0.1805943 0.9825869 0.0436890 + Y 0.3730873 -0.1095358 0.9213077 + Z 0.9100503 -0.1500831 -0.3863722 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 22.502 -1.496 -0.692 + -3.573 29.132 7.953 + -5.569 9.302 34.485 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.158 -0.010 -0.346 + 2.692 -0.561 -3.693 + 4.622 -4.042 -6.311 + +Total shielding tensor (ppm): + 25.660 -1.506 -1.038 + -0.881 28.570 4.260 + -0.947 5.259 28.174 + + + Diagonalized sT*s matrix: + + sDSO 23.356 21.670 41.093 iso= 28.706 + sPSO 0.246 3.688 -7.650 iso= -1.238 + --------------- --------------- --------------- + Total 23.602 25.359 33.443 iso= 27.468 + + Orientation: + X 0.0630323 0.9795869 -0.1908835 + Y 0.6912988 0.0950938 0.7162843 + Z -0.7198145 0.1771066 0.6711932 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 40.286 -5.344 1.132 + -2.119 23.627 0.335 + 2.328 -0.360 17.102 + +Paramagnetic contribution to the shielding tensor (ppm): + -8.274 4.207 -0.466 + -0.874 4.347 -0.063 + -1.294 0.638 5.906 + +Total shielding tensor (ppm): + 32.011 -1.137 0.666 + -2.993 27.975 0.273 + 1.034 0.278 23.008 + + + Diagonalized sT*s matrix: + + sDSO 16.991 23.325 40.699 iso= 27.005 + sPSO 5.891 3.862 -7.773 iso= 0.660 + --------------- --------------- --------------- + Total 22.882 27.187 32.925 iso= 27.665 + + Orientation: + X -0.1092692 0.3557731 -0.9281626 + Y -0.1006546 0.9249939 0.3664082 + Z 0.9889029 0.1334610 -0.0652631 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.998 2.602 -8.482 + 1.850 21.891 -0.141 + -10.469 0.144 29.657 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.850 -1.522 4.408 + 0.170 4.295 -0.513 + 4.835 -0.400 0.455 + +Total shielding tensor (ppm): + 29.148 1.080 -4.074 + 2.020 26.186 -0.654 + -5.633 -0.257 30.112 + + + Diagonalized sT*s matrix: + + sDSO 20.408 22.860 40.278 iso= 27.849 + sPSO 3.923 3.527 -5.549 iso= 0.634 + --------------- --------------- --------------- + Total 24.330 26.387 34.729 iso= 28.482 + + Orientation: + X 0.6904825 -0.2372997 -0.6833175 + Y -0.4530997 -0.8782578 -0.1528530 + Z 0.5638569 -0.4151532 0.7139420 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.040 1.790 8.202 + 0.954 21.839 -0.354 + 9.550 -0.915 26.397 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.260 -1.082 -4.183 + 0.688 4.338 0.422 + -3.899 0.688 1.984 + +Total shielding tensor (ppm): + 30.780 0.708 4.019 + 1.642 26.177 0.068 + 5.652 -0.227 28.381 + + + Diagonalized sT*s matrix: + + sDSO 20.271 22.583 40.423 iso= 27.759 + sPSO 3.994 3.838 -5.771 iso= 0.687 + --------------- --------------- --------------- + Total 24.265 26.422 34.651 iso= 28.446 + + Orientation: + X -0.5796723 0.1670443 0.7975439 + Y 0.3953589 0.9134935 0.0960257 + Z 0.7125106 -0.3709795 0.5955693 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.163 -0.340 -0.152 + 4.495 39.021 0.532 + -0.305 0.760 23.852 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.043 0.771 -0.417 + -5.347 -8.802 -0.077 + -0.303 -0.379 -3.092 + +Total shielding tensor (ppm): + 28.119 0.431 -0.569 + -0.852 30.219 0.456 + -0.608 0.381 20.760 + + + Diagonalized sT*s matrix: + + sDSO 23.808 29.828 38.400 iso= 30.678 + sPSO -3.112 -1.690 -8.136 iso= -4.312 + --------------- --------------- --------------- + Total 20.696 28.138 30.263 iso= 26.366 + + Orientation: + X 0.0779383 -0.9894495 0.1221279 + Y -0.0417838 -0.1256348 -0.9911963 + Z 0.9960822 0.0721492 -0.0511347 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 N 70.567 92.280 + 1 C 24.444 59.845 + 2 N 108.678 72.176 + 3 C 21.442 86.935 + 4 C 66.075 94.056 + 5 C 25.872 110.135 + 6 N 72.331 126.466 + 7 C 37.600 81.134 + 8 N -4.454 334.797 + 9 C 148.013 39.710 + 10 O -14.464 473.968 + 11 O -41.768 -335.905 + 12 C 142.870 50.554 + 13 C 150.930 31.739 + 14 H 24.035 4.291 + 15 H 28.028 9.235 + 16 H 26.792 7.202 + 17 H 28.045 9.321 + 18 H 26.628 7.613 + 19 H 27.468 8.962 + 20 H 27.665 7.891 + 21 H 28.482 9.371 + 22 H 28.446 9.308 + 23 H 26.366 5.846 + + +NMR shielding tensor and spin rotation calculation done in 53.8 sec + +Maximum memory used throughout the entire PROP-calculation: 343.2 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 + +It goes without saying that in many instances, there are alternative algorithms to achieve similar +results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances +ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also +fully appreciative of our colleagues work. Hence this citation list should not be read as indicating +that the listed papers, which are focused on our own work, are the only ones worth citing. It simply +meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your +own literature research and citing the relevant literature in a scientifically appropriate manner. + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.70019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. 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 ... 2576.757 sec (= 42.946 min) +Startup calculation ... 22.607 sec (= 0.377 min) 0.9 % +SCF iterations ... 1257.327 sec (= 20.955 min) 48.8 % +Property integrals ... 1163.780 sec (= 19.396 min) 45.2 % +SCF Response ... 78.542 sec (= 1.309 min) 3.0 % +Property calculations ... 54.501 sec (= 0.908 min) 2.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 42 minutes 57 seconds 359 msec diff --git a/Kaffee/caffeine/orca_opt.out b/Kaffee/caffeine/orca_opt.out new file mode 100644 index 0000000..ececc80 --- /dev/null +++ b/Kaffee/caffeine/orca_opt.out @@ -0,0 +1,14098 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Fri Apr 17 11:21:08 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 29205 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/caffeine + *********************************** + + + +*************************************** +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> * xyzfile 0 1 orca.xyz +| 3> +| 4> ****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 .... 72 + +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 .... 119 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,N 0) 1.4456 0.456164 + 2. B(N 2,C 1) 1.4427 0.461082 + 3. B(C 3,N 0) 1.4419 0.462485 + 4. B(C 4,C 3) 1.4528 0.496113 + 5. B(C 5,C 4) 1.4001 0.601949 + 6. B(C 5,N 2) 1.4137 0.513013 + 7. B(N 6,C 4) 1.4115 0.517159 + 8. B(C 7,N 6) 1.3881 0.563496 + 9. B(N 8,C 7) 1.3588 0.627452 + 10. B(N 8,C 5) 1.3914 0.556732 + 11. B(C 9,N 2) 1.4768 0.406793 + 12. B(O 10,C 1) 1.2235 1.031616 + 13. B(O 11,C 3) 1.2221 1.036862 + 14. B(C 12,N 6) 1.4618 0.429835 + 15. B(C 13,N 0) 1.4826 0.398263 + 16. B(H 14,C 7) 1.0944 0.354323 + 17. B(H 15,C 9) 1.0986 0.348919 + 18. B(H 16,C 9) 1.0979 0.349765 + 19. B(H 17,C 9) 1.0993 0.347999 + 20. B(H 18,C 12) 1.0997 0.347512 + 21. B(H 19,C 12) 1.0996 0.347559 + 22. B(H 20,C 12) 1.0980 0.349623 + 23. B(H 21,C 13) 1.0988 0.348652 + 24. B(H 22,C 13) 1.0987 0.348763 + 25. B(H 23,C 13) 1.0985 0.349069 + 26. A(C 3,N 0,C 13) 119.0795 0.376347 + 27. A(C 1,N 0,C 13) 117.5597 0.375454 + 28. A(C 1,N 0,C 3) 121.8642 0.385312 + 29. A(N 0,C 1,N 2) 120.0932 0.385109 + 30. A(N 0,C 1,O 10) 120.0642 0.444312 + 31. A(N 2,C 1,O 10) 119.6768 0.445176 + 32. A(C 1,N 2,C 9) 119.2941 0.377530 + 33. A(C 1,N 2,C 5) 115.4596 0.393086 + 34. A(C 5,N 2,C 9) 119.4465 0.384585 + 35. A(N 0,C 3,C 4) 113.8560 0.393502 + 36. A(N 0,C 3,O 11) 119.9556 0.445830 + 37. A(C 4,C 3,O 11) 126.1818 0.454552 + 38. A(C 3,C 4,N 6) 131.2808 0.401301 + 39. A(C 3,C 4,C 5) 123.2739 0.414901 + 40. A(C 5,C 4,N 6) 105.4453 0.415273 + 41. A(N 2,C 5,C 4) 122.5591 0.414679 + 42. A(C 4,C 5,N 8) 109.5687 0.420764 + 43. A(N 2,C 5,N 8) 127.7964 0.406341 + 44. A(C 7,N 6,C 12) 125.7147 0.394720 + 45. A(C 4,N 6,C 12) 126.1349 0.388840 + 46. A(C 4,N 6,C 7) 108.1341 0.407790 + 47. A(N 8,C 7,H 14) 124.0932 0.350487 + 48. A(N 6,C 7,H 14) 126.4579 0.344201 + 49. A(N 6,C 7,N 8) 109.4483 0.422048 + 50. A(C 5,N 8,C 7) 107.4023 0.421139 + 51. A(H 15,C 9,H 17) 108.3496 0.287859 + 52. A(N 2,C 9,H 17) 112.1626 0.325092 + 53. A(H 15,C 9,H 16) 108.4702 0.288087 + 54. A(N 2,C 9,H 16) 109.7403 0.325363 + 55. A(H 16,C 9,H 17) 108.6322 0.287968 + 56. A(N 2,C 9,H 15) 109.4054 0.325233 + 57. A(H 19,C 12,H 20) 108.5587 0.287893 + 58. A(H 18,C 12,H 20) 108.7962 0.287887 + 59. A(N 6,C 12,H 20) 110.2591 0.328307 + 60. A(H 18,C 12,H 19) 107.7802 0.287620 + 61. A(N 6,C 12,H 19) 110.7596 0.327987 + 62. A(N 6,C 12,H 18) 110.6118 0.327979 + 63. A(H 21,C 13,H 23) 108.0237 0.287963 + 64. A(N 0,C 13,H 23) 110.1960 0.324126 + 65. A(H 21,C 13,H 22) 108.5054 0.287923 + 66. A(N 0,C 13,H 22) 111.1524 0.324079 + 67. A(H 22,C 13,H 23) 108.6108 0.287977 + 68. A(N 0,C 13,H 21) 110.2699 0.324062 + 69. D(N 2,C 1,N 0,C 13) -174.9850 0.016390 + 70. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 + 71. D(O 10,C 1,N 0,C 13) 0.3199 0.016390 + 72. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 + 73. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 + 74. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 + 75. D(C 9,N 2,C 1,N 0) -172.5657 0.016749 + 76. D(C 9,N 2,C 1,O 10) 12.1112 0.016749 + 77. D(O 11,C 3,N 0,C 13) 5.8477 0.016852 + 78. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 + 79. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 + 80. D(C 4,C 3,N 0,C 13) -175.0314 0.016852 + 81. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 + 82. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 + 83. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 + 84. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 + 85. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 + 86. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 + 87. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 + 88. D(N 8,C 5,N 2,C 9) -18.4552 0.020844 + 89. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 + 90. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 + 91. D(C 4,C 5,N 2,C 9) 165.0503 0.020844 + 92. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 + 93. D(C 12,N 6,C 4,C 5) 178.9731 0.021195 + 94. D(C 12,N 6,C 4,C 3) -0.9432 0.021195 + 95. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 + 96. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 + 97. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 + 98. D(N 8,C 7,N 6,C 12) -178.9242 0.025377 + 99. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 + 100. D(H 14,C 7,N 6,C 12) 1.3589 0.025377 + 101. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 + 102. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 + 103. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 + 104. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 + 105. D(H 17,C 9,N 2,C 1) 69.6344 0.014120 + 106. D(H 16,C 9,N 2,C 5) 38.5004 0.014120 + 107. D(H 16,C 9,N 2,C 1) -169.5226 0.014120 + 108. D(H 15,C 9,N 2,C 5) 157.3997 0.014120 + 109. D(H 15,C 9,N 2,C 1) -50.6232 0.014120 + 110. D(H 20,C 12,N 6,C 4) 165.6268 0.015752 + 111. D(H 19,C 12,N 6,C 7) 104.1670 0.015752 + 112. D(H 19,C 12,N 6,C 4) -74.1924 0.015752 + 113. D(H 18,C 12,N 6,C 7) -136.3957 0.015752 + 114. D(H 18,C 12,N 6,C 4) 45.2449 0.015752 + 115. D(H 23,C 13,N 0,C 1) 159.0509 0.013545 + 116. D(H 22,C 13,N 0,C 3) 85.8242 0.013545 + 117. D(H 22,C 13,N 0,C 1) -80.4890 0.013545 + 118. D(H 21,C 13,N 0,C 3) -153.7990 0.013545 + 119. D(H 21,C 13,N 0,C 1) 39.8878 0.013545 + ----------------------------------------------------------------- + +Number of atoms .... 24 +Number of degrees of freedom .... 119 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.580800 0.702700 -0.227900 + C 1.706200 -0.737400 -0.212600 + N 0.534000 -1.567100 -0.350300 + C 0.323100 1.360000 0.027400 + C -0.812300 0.455300 0.081700 + C -0.696700 -0.932200 -0.066200 + N -2.188600 0.699000 0.278300 + C -2.851200 -0.520500 0.253200 + N -1.953700 -1.518800 0.042600 + C 0.656800 -3.027400 -0.167500 + O 2.813600 -1.255800 -0.169300 + O 0.284900 2.574400 0.159100 + C -2.809600 2.003100 0.503200 + C 2.830100 1.500400 -0.196800 + H -3.927100 -0.678700 0.376200 + H 1.482300 -3.404600 -0.786500 + H -0.270800 -3.520400 -0.486800 + H 0.856700 -3.299000 0.878800 + H -2.412300 2.747800 -0.201700 + H -2.604200 2.362100 1.522100 + H -3.897300 1.934400 0.369500 + H 3.595900 1.033300 -0.831400 + H 3.224900 1.579100 0.825500 + H 2.643100 2.513000 -0.579300 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.987279 1.327911 -0.430669 + 1 C 6.0000 0 12.011 3.224251 -1.393484 -0.401756 + 2 N 7.0000 0 14.007 1.009114 -2.961390 -0.661971 + 3 C 6.0000 0 12.011 0.610571 2.570028 0.051778 + 4 C 6.0000 0 12.011 -1.535025 0.860392 0.154391 + 5 C 6.0000 0 12.011 -1.316572 -1.761603 -0.125100 + 6 N 7.0000 0 14.007 -4.135855 1.320919 0.525911 + 7 C 6.0000 0 12.011 -5.387987 -0.983602 0.478479 + 8 N 7.0000 0 14.007 -3.691958 -2.870116 0.080502 + 9 C 6.0000 0 12.011 1.241172 -5.720957 -0.316529 + 10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931 + 11 O 8.0000 0 15.999 0.538383 4.864911 0.300655 + 12 C 6.0000 0 12.011 -5.309375 3.785310 0.950910 + 13 C 6.0000 0 12.011 5.348114 2.835345 -0.371898 + 14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915 + 15 H 1.0000 0 1.008 2.801141 -6.433762 -1.486270 + 16 H 1.0000 0 1.008 -0.511738 -6.652592 -0.919919 + 17 H 1.0000 0 1.008 1.618928 -6.234207 1.660691 + 18 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158 + 19 H 1.0000 0 1.008 -4.921225 4.463722 2.876352 + 20 H 1.0000 0 1.008 -7.364830 3.655486 0.698254 + 21 H 1.0000 0 1.008 6.795266 1.952654 -1.571118 + 22 H 1.0000 0 1.008 6.094178 2.984067 1.559969 + 23 H 1.0000 0 1.008 4.994735 4.748882 -1.094718 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.445630402281 0.00000000 0.00000000 + N 2 1 0 1.442711412584 120.09319559 0.00000000 + C 1 2 3 1.441884416311 121.86418049 19.10701699 + C 4 1 2 1.452777938984 113.85604766 350.66936348 + C 5 4 1 1.400140714357 123.27386094 1.52279710 + N 5 4 1 1.411468363089 131.28083079 181.42635102 + C 7 5 4 1.388109873173 108.13414035 180.45832195 + N 8 7 5 1.358845649807 109.44825229 359.68163997 + C 3 2 1 1.476811352204 119.29410346 187.43429542 + O 2 1 3 1.223498348998 120.06417376 175.30490446 + O 4 1 2 1.222117625272 119.95556043 171.54853194 + C 7 5 4 1.461813196000 126.13493083 359.05676594 + C 1 2 3 1.482579842707 117.55972723 185.01498923 + H 8 7 5 1.094402599595 126.45793862 179.96476547 + H 10 3 2 1.098585950211 109.40538202 309.37676050 + H 10 3 2 1.097926796285 109.74031442 190.47741752 + H 10 3 2 1.099304443728 112.16255185 69.63441972 + H 13 7 5 1.099686041559 110.61180407 45.24486107 + H 13 7 5 1.099648748465 110.75964277 285.80755888 + H 13 7 5 1.098037645074 110.25911030 165.62676229 + H 14 1 2 1.098794434824 110.26987206 39.88780691 + H 14 1 2 1.098707431485 111.15240057 279.51098611 + H 14 1 2 1.098468939024 110.19604906 159.05085428 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.731845551182 0.00000000 0.00000000 + N 2 1 0 2.726329460066 120.09319559 0.00000000 + C 1 2 3 2.724766663596 121.86418049 19.10701699 + C 4 1 2 2.745352438083 113.85604766 350.66936348 + C 5 4 1 2.645882499088 123.27386094 1.52279710 + N 5 4 1 2.667288652932 131.28083079 181.42635102 + C 7 5 4 2.623147504089 108.13414035 180.45832195 + N 8 7 5 2.567846136406 109.44825229 359.68163997 + C 3 2 1 2.790769007132 119.29410346 187.43429542 + O 2 1 3 2.312076804910 120.06417376 175.30490446 + O 4 1 2 2.309467615202 119.95556043 171.54853194 + C 7 5 4 2.762426599392 126.13493083 359.05676594 + C 1 2 3 2.801669874388 117.55972723 185.01498923 + H 8 7 5 2.068121193486 126.45793862 179.96476547 + H 10 3 2 2.076026580472 109.40538202 309.37676050 + H 10 3 2 2.074780960072 109.74031442 190.47741752 + H 10 3 2 2.077384336448 112.16255185 69.63441972 + H 13 7 5 2.078105451843 110.61180407 45.24486107 + H 13 7 5 2.078034978108 110.75964277 285.80755888 + H 13 7 5 2.074990433926 110.25911030 165.62676229 + H 14 1 2 2.076420559294 110.26987206 39.88780691 + H 14 1 2 2.076256146810 111.15240057 279.51098611 + H 14 1 2 2.075805461374 110.19604906 159.05085428 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5592 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14033 + la=0 lb=0: 1680 shell pairs + la=1 lb=0: 2032 shell pairs + la=1 lb=1: 641 shell pairs + la=2 lb=0: 712 shell pairs + la=2 lb=1: 441 shell pairs + la=2 lb=2: 86 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.50 + MB left = 4085.50 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 912.858679969835 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.589e-04 +Time for diagonalization ... 0.007 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 ... 0.010 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 ... 116283 +Total number of batches ... 1829 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4845 +Grids setup in 1.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 2.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.3 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 796 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 102 + Basis Dimension Dim .... 246 + Nuclear Repulsion ENuc .... 912.8586799698 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 ( 0.4 sec) +Making the grid ... done ( 0.3 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 101.997012674 + EX = -86.287713196 + EC = -3.439862382 + EX+EC = -89.727575578 +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 ( 1.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 1.3 sec +Maximum memory used throughout the entire GUESS-calculation: 17.5 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -678.7653167604145210 0.00e+00 4.22e-03 1.45e-01 2.61e-01 0.700 2.6 + 2 -678.9371550103713844 -1.72e-01 2.11e-03 6.98e-02 6.73e-02 0.700 2.1 + ***Turning on AO-DIIS*** + 3 -678.9790683474760726 -4.19e-02 7.19e-04 1.46e-02 3.36e-02 0.700 1.9 + 4 -679.0139686808842043 -3.49e-02 1.20e-03 2.70e-02 3.35e-02 0.000 1.9 + 5 -679.0963416639057186 -8.24e-02 3.44e-04 9.13e-03 7.92e-03 0.000 1.9 + 6 -679.0972841007886700 -9.42e-04 1.46e-04 4.58e-03 4.27e-03 0.000 1.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -679.0974114587078247 -1.27e-04 5.62e-05 1.58e-03 1.68e-03 1.6 + *** Restarting incremental Fock matrix formation *** + 8 -679.0974277783135449 -1.63e-05 4.63e-05 1.09e-03 2.09e-04 2.0 + 9 -679.0974261298630381 1.65e-06 2.22e-05 9.56e-04 3.70e-04 1.5 + 10 -679.0974296450932570 -3.52e-06 2.35e-05 6.57e-04 1.86e-04 1.4 + 11 -679.0974284620550634 1.18e-06 1.33e-05 5.27e-04 1.86e-04 1.4 + 12 -679.0974303112305961 -1.85e-06 1.06e-05 3.12e-04 3.70e-05 1.4 + 13 -679.0974301650722964 1.46e-07 6.38e-06 2.28e-04 5.61e-05 1.4 + 14 -679.0974303859726433 -2.21e-07 5.02e-06 1.61e-04 2.39e-05 1.4 + 15 -679.0974303321621619 5.38e-08 3.28e-06 8.52e-05 2.74e-05 1.4 + 16 -679.0974304134700787 -8.13e-08 1.34e-06 4.65e-05 8.61e-06 1.3 + 17 -679.0974304121101568 1.36e-09 9.34e-07 3.38e-05 2.00e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.09743041388913 Eh -18479.18054 eV + +Components: +Nuclear Repulsion : 912.85867996983495 Eh 24840.14753 eV +Electronic Energy : -1591.95611038372408 Eh -43319.32808 eV +One Electron Energy: -2735.81659045769220 Eh -74445.35416 eV +Two Electron Energy: 1143.86048007396812 Eh 31126.02608 eV + +Virial components: +Potential Energy : -1351.16013176812226 Eh -36766.93638 eV +Kinetic Energy : 672.06270135423313 Eh 18287.75584 eV +Virial Ratio : 2.01046737015085 + +DFT components: +N(Alpha) : 51.000033067592 electrons +N(Beta) : 51.000033067592 electrons +N(Total) : 102.000066135185 electrons +E(X) : -87.509591621452 Eh +E(C) : -3.459171008330 Eh +E(XC) : -90.968762629783 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.3599e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3812e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.3364e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6773e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9962e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6729e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.734262 -509.7852 + 1 2.0000 -18.733144 -509.7548 + 2 2.0000 -14.081455 -383.1759 + 3 2.0000 -14.059489 -382.5781 + 4 2.0000 -14.052408 -382.3855 + 5 2.0000 -13.995198 -380.8287 + 6 2.0000 -10.027442 -272.8606 + 7 2.0000 -10.005333 -272.2590 + 8 2.0000 -9.974843 -271.4293 + 9 2.0000 -9.972365 -271.3619 + 10 2.0000 -9.954304 -270.8704 + 11 2.0000 -9.942563 -270.5509 + 12 2.0000 -9.935982 -270.3718 + 13 2.0000 -9.931999 -270.2634 + 14 2.0000 -0.963476 -26.2175 + 15 2.0000 -0.942420 -25.6446 + 16 2.0000 -0.932357 -25.3707 + 17 2.0000 -0.865955 -23.5638 + 18 2.0000 -0.834113 -22.6974 + 19 2.0000 -0.802540 -21.8382 + 20 2.0000 -0.709808 -19.3149 + 21 2.0000 -0.657455 -17.8903 + 22 2.0000 -0.650431 -17.6991 + 23 2.0000 -0.631676 -17.1888 + 24 2.0000 -0.578712 -15.7476 + 25 2.0000 -0.567945 -15.4546 + 26 2.0000 -0.534437 -14.5428 + 27 2.0000 -0.516051 -14.0425 + 28 2.0000 -0.478524 -13.0213 + 29 2.0000 -0.453838 -12.3496 + 30 2.0000 -0.444308 -12.0902 + 31 2.0000 -0.431695 -11.7470 + 32 2.0000 -0.422707 -11.5025 + 33 2.0000 -0.408492 -11.1156 + 34 2.0000 -0.402622 -10.9559 + 35 2.0000 -0.397643 -10.8204 + 36 2.0000 -0.379090 -10.3156 + 37 2.0000 -0.375816 -10.2265 + 38 2.0000 -0.368810 -10.0358 + 39 2.0000 -0.367248 -9.9933 + 40 2.0000 -0.348992 -9.4965 + 41 2.0000 -0.345085 -9.3902 + 42 2.0000 -0.342764 -9.3271 + 43 2.0000 -0.339881 -9.2486 + 44 2.0000 -0.281598 -7.6627 + 45 2.0000 -0.247717 -6.7407 + 46 2.0000 -0.244684 -6.6582 + 47 2.0000 -0.238149 -6.4804 + 48 2.0000 -0.227299 -6.1851 + 49 2.0000 -0.212566 -5.7842 + 50 2.0000 -0.195526 -5.3205 + 51 0.0000 -0.067432 -1.8349 + 52 0.0000 -0.020765 -0.5650 + 53 0.0000 -0.008513 -0.2317 + 54 0.0000 0.036040 0.9807 + 55 0.0000 0.049491 1.3467 + 56 0.0000 0.057352 1.5606 + 57 0.0000 0.066253 1.8028 + 58 0.0000 0.070908 1.9295 + 59 0.0000 0.074864 2.0372 + 60 0.0000 0.080301 2.1851 + 61 0.0000 0.086758 2.3608 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.335354 + 1 C : 0.238061 + 2 N : -0.278444 + 3 C : 0.161882 + 4 C : -0.010811 + 5 C : 0.091979 + 6 N : -0.226835 + 7 C : 0.136292 + 8 N : -0.192488 + 9 C : 0.101880 + 10 O : -0.217521 + 11 O : -0.192309 + 12 C : 0.090643 + 13 C : 0.105023 + 14 H : 0.043439 + 15 H : 0.054126 + 16 H : 0.057021 + 17 H : 0.045750 + 18 H : 0.069475 + 19 H : 0.060234 + 20 H : 0.041746 + 21 H : 0.053933 + 22 H : 0.048482 + 23 H : 0.053796 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.491961 s : 3.491961 + pz : 1.578282 p : 3.821201 + px : 1.150232 + py : 1.092687 + dz2 : 0.002337 d : 0.022192 + dxz : 0.003662 + dyz : 0.003095 + dx2y2 : 0.007603 + dxy : 0.005495 + + 1 C s : 3.008670 s : 3.008670 + pz : 0.915570 p : 2.634822 + px : 0.864723 + py : 0.854530 + dz2 : 0.006663 d : 0.118447 + dxz : 0.022831 + dyz : 0.014124 + dx2y2 : 0.039534 + dxy : 0.035295 + + 2 N s : 3.457543 s : 3.457543 + pz : 1.581019 p : 3.796145 + px : 1.089952 + py : 1.125175 + dz2 : 0.002546 d : 0.024755 + dxz : 0.004172 + dyz : 0.004338 + dx2y2 : 0.005384 + dxy : 0.008316 + + 3 C s : 3.002007 s : 3.002007 + pz : 0.897317 p : 2.727816 + px : 0.931702 + py : 0.898797 + dz2 : 0.006613 d : 0.108295 + dxz : 0.009547 + dyz : 0.024123 + dx2y2 : 0.021953 + dxy : 0.046059 + + 4 C s : 3.083769 s : 3.083769 + pz : 1.157094 p : 2.880617 + px : 0.833733 + py : 0.889790 + dz2 : 0.004661 d : 0.046425 + dxz : 0.009187 + dyz : 0.005779 + dx2y2 : 0.015343 + dxy : 0.011455 + + 5 C s : 3.042248 s : 3.042248 + pz : 1.012809 p : 2.795565 + px : 0.822201 + py : 0.960555 + dz2 : 0.005738 d : 0.070208 + dxz : 0.014610 + dyz : 0.009266 + dx2y2 : 0.021695 + dxy : 0.018900 + + 6 N s : 3.440205 s : 3.440205 + pz : 1.490433 p : 3.757299 + px : 1.144071 + py : 1.122795 + dz2 : 0.002511 d : 0.029330 + dxz : 0.005677 + dyz : 0.005010 + dx2y2 : 0.008376 + dxy : 0.007756 + + 7 C s : 3.112719 s : 3.112719 + pz : 1.026225 p : 2.689395 + px : 0.864062 + py : 0.799108 + dz2 : 0.004631 d : 0.061594 + dxz : 0.005096 + dyz : 0.012693 + dx2y2 : 0.021825 + dxy : 0.017349 + + 8 N s : 3.564012 s : 3.564012 + pz : 1.203255 p : 3.602261 + px : 0.972717 + py : 1.426289 + dz2 : 0.003173 d : 0.026215 + dxz : 0.003793 + dyz : 0.004903 + dx2y2 : 0.005029 + dxy : 0.009317 + + 9 C s : 3.000331 s : 3.000331 + pz : 1.039824 p : 2.863583 + px : 1.040432 + py : 0.783327 + dz2 : 0.007095 d : 0.034205 + dxz : 0.003889 + dyz : 0.008216 + dx2y2 : 0.009733 + dxy : 0.005272 + + 10 O s : 3.753761 s : 3.753761 + pz : 1.432353 p : 4.446483 + px : 1.371299 + py : 1.642831 + dz2 : 0.001948 d : 0.017277 + dxz : 0.004454 + dyz : 0.001008 + dx2y2 : 0.004737 + dxy : 0.005129 + + 11 O s : 3.723061 s : 3.723061 + pz : 1.418708 p : 4.452158 + px : 1.720133 + py : 1.313317 + dz2 : 0.001981 d : 0.017090 + dxz : 0.000081 + dyz : 0.005333 + dx2y2 : 0.005841 + dxy : 0.003855 + + 12 C s : 2.996453 s : 2.996453 + pz : 1.057212 p : 2.878337 + px : 0.977247 + py : 0.843878 + dz2 : 0.007128 d : 0.034567 + dxz : 0.002321 + dyz : 0.009584 + dx2y2 : 0.008596 + dxy : 0.006939 + + 13 C s : 2.998457 s : 2.998457 + pz : 1.045768 p : 2.862979 + px : 0.849673 + py : 0.967539 + dz2 : 0.006238 d : 0.033541 + dxz : 0.008411 + dyz : 0.004026 + dx2y2 : 0.005965 + dxy : 0.008902 + + 14 H s : 0.934210 s : 0.934210 + pz : 0.005542 p : 0.022351 + px : 0.014515 + py : 0.002293 + + 15 H s : 0.922980 s : 0.922980 + pz : 0.008040 p : 0.022894 + px : 0.010988 + py : 0.003866 + + 16 H s : 0.919816 s : 0.919816 + pz : 0.006158 p : 0.023163 + px : 0.012296 + py : 0.004710 + + 17 H s : 0.931379 s : 0.931379 + pz : 0.013255 p : 0.022871 + px : 0.006107 + py : 0.003508 + + 18 H s : 0.907427 s : 0.907427 + pz : 0.008835 p : 0.023098 + px : 0.006388 + py : 0.007876 + + 19 H s : 0.917034 s : 0.917034 + pz : 0.013005 p : 0.022732 + px : 0.005278 + py : 0.004448 + + 20 H s : 0.935450 s : 0.935450 + pz : 0.005748 p : 0.022804 + px : 0.013694 + py : 0.003363 + + 21 H s : 0.922924 s : 0.922924 + pz : 0.008215 p : 0.023143 + px : 0.008077 + py : 0.006851 + + 22 H s : 0.928585 s : 0.928585 + pz : 0.012831 p : 0.022933 + px : 0.005054 + py : 0.005048 + + 23 H s : 0.922797 s : 0.922797 + pz : 0.006435 p : 0.023407 + px : 0.004238 + py : 0.012734 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.048500 + 1 C : 0.085484 + 2 N : -0.029347 + 3 C : 0.039413 + 4 C : -0.094342 + 5 C : 0.017500 + 6 N : 0.058458 + 7 C : 0.035127 + 8 N : -0.146753 + 9 C : 0.031231 + 10 O : -0.187563 + 11 O : -0.185586 + 12 C : 0.025418 + 13 C : 0.029211 + 14 H : 0.032258 + 15 H : 0.038419 + 16 H : 0.040162 + 17 H : 0.030834 + 18 H : 0.043916 + 19 H : 0.039624 + 20 H : 0.035458 + 21 H : 0.038256 + 22 H : 0.033561 + 23 H : 0.037761 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.129339 s : 3.129339 + pz : 1.527405 p : 3.864308 + px : 1.176343 + py : 1.160560 + dz2 : 0.005255 d : 0.054854 + dxz : 0.006408 + dyz : 0.005692 + dx2y2 : 0.020790 + dxy : 0.016708 + + 1 C s : 2.834871 s : 2.834871 + pz : 0.912552 p : 2.811755 + px : 0.972301 + py : 0.926902 + dz2 : 0.014950 d : 0.267890 + dxz : 0.043871 + dyz : 0.027837 + dx2y2 : 0.094978 + dxy : 0.086254 + + 2 N s : 3.108633 s : 3.108633 + pz : 1.539382 p : 3.861406 + px : 1.158628 + py : 1.163396 + dz2 : 0.005047 d : 0.059308 + dxz : 0.008070 + dyz : 0.007289 + dx2y2 : 0.016152 + dxy : 0.022749 + + 3 C s : 2.841592 s : 2.841592 + pz : 0.894950 p : 2.864201 + px : 0.958530 + py : 1.010722 + dz2 : 0.015618 d : 0.254794 + dxz : 0.019796 + dyz : 0.047377 + dx2y2 : 0.057468 + dxy : 0.114535 + + 4 C s : 2.851937 s : 2.851937 + pz : 1.135971 p : 3.119470 + px : 0.938327 + py : 1.045172 + dz2 : 0.011200 d : 0.122935 + dxz : 0.018912 + dyz : 0.012136 + dx2y2 : 0.047948 + dxy : 0.032739 + + 5 C s : 2.840417 s : 2.840417 + pz : 1.006064 p : 2.975638 + px : 0.944635 + py : 1.024939 + dz2 : 0.012505 d : 0.166445 + dxz : 0.028396 + dyz : 0.019921 + dx2y2 : 0.057284 + dxy : 0.048339 + + 6 N s : 3.080663 s : 3.080663 + pz : 1.439331 p : 3.791866 + px : 1.176874 + py : 1.175661 + dz2 : 0.004787 d : 0.069013 + dxz : 0.011303 + dyz : 0.008633 + dx2y2 : 0.022900 + dxy : 0.021389 + + 7 C s : 2.876132 s : 2.876132 + pz : 1.020747 p : 2.946858 + px : 1.012829 + py : 0.913282 + dz2 : 0.009919 d : 0.141882 + dxz : 0.008127 + dyz : 0.026186 + dx2y2 : 0.050263 + dxy : 0.047387 + + 8 N s : 3.264981 s : 3.264981 + pz : 1.208492 p : 3.827308 + px : 1.111899 + py : 1.506916 + dz2 : 0.006222 d : 0.054465 + dxz : 0.008215 + dyz : 0.006034 + dx2y2 : 0.010724 + dxy : 0.023270 + + 9 C s : 2.840902 s : 2.840902 + pz : 1.088513 p : 3.040365 + px : 1.095080 + py : 0.856772 + dz2 : 0.019089 d : 0.087502 + dxz : 0.010794 + dyz : 0.019556 + dx2y2 : 0.024871 + dxy : 0.013193 + + 10 O s : 3.556508 s : 3.556508 + pz : 1.434547 p : 4.600692 + px : 1.489417 + py : 1.676729 + dz2 : 0.004316 d : 0.030362 + dxz : 0.005965 + dyz : 0.001335 + dx2y2 : 0.008678 + dxy : 0.010068 + + 11 O s : 3.551446 s : 3.551446 + pz : 1.424727 p : 4.603971 + px : 1.736226 + py : 1.443018 + dz2 : 0.004224 d : 0.030168 + dxz : 0.000107 + dyz : 0.007267 + dx2y2 : 0.012568 + dxy : 0.006002 + + 12 C s : 2.838855 s : 2.838855 + pz : 1.092243 p : 3.046760 + px : 1.041798 + py : 0.912719 + dz2 : 0.019045 d : 0.088966 + dxz : 0.005113 + dyz : 0.024720 + dx2y2 : 0.023068 + dxy : 0.017021 + + 13 C s : 2.841265 s : 2.841265 + pz : 1.091888 p : 3.043466 + px : 0.922309 + py : 1.029269 + dz2 : 0.016454 d : 0.086058 + dxz : 0.021810 + dyz : 0.010010 + dx2y2 : 0.015054 + dxy : 0.022729 + + 14 H s : 0.897239 s : 0.897239 + pz : 0.016527 p : 0.070504 + px : 0.045115 + py : 0.008861 + + 15 H s : 0.895009 s : 0.895009 + pz : 0.022349 p : 0.066572 + px : 0.031399 + py : 0.012824 + + 16 H s : 0.892687 s : 0.892687 + pz : 0.015550 p : 0.067151 + px : 0.036105 + py : 0.015496 + + 17 H s : 0.903325 s : 0.903325 + pz : 0.040229 p : 0.065841 + px : 0.014099 + py : 0.011513 + + 18 H s : 0.888970 s : 0.888970 + pz : 0.025356 p : 0.067114 + px : 0.016531 + py : 0.025228 + + 19 H s : 0.894712 s : 0.894712 + pz : 0.038951 p : 0.065664 + px : 0.012899 + py : 0.013813 + + 20 H s : 0.899242 s : 0.899242 + pz : 0.013881 p : 0.065299 + px : 0.041518 + py : 0.009901 + + 21 H s : 0.894411 s : 0.894411 + pz : 0.022986 p : 0.067332 + px : 0.025428 + py : 0.018919 + + 22 H s : 0.900921 s : 0.900921 + pz : 0.038704 p : 0.065518 + px : 0.014568 + py : 0.012247 + + 23 H s : 0.894061 s : 0.894061 + pz : 0.016716 p : 0.068179 + px : 0.012290 + py : 0.039173 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 7.3354 7.0000 -0.3354 3.1768 3.1768 -0.0000 + 1 C 5.7619 6.0000 0.2381 4.2311 4.2311 -0.0000 + 2 N 7.2784 7.0000 -0.2784 3.2557 3.2557 0.0000 + 3 C 5.8381 6.0000 0.1619 4.2127 4.2127 -0.0000 + 4 C 6.0108 6.0000 -0.0108 3.7045 3.7045 -0.0000 + 5 C 5.9080 6.0000 0.0920 4.0272 4.0272 -0.0000 + 6 N 7.2268 7.0000 -0.2268 3.5054 3.5054 -0.0000 + 7 C 5.8637 6.0000 0.1363 3.9251 3.9251 0.0000 + 8 N 7.1925 7.0000 -0.1925 3.1189 3.1189 -0.0000 + 9 C 5.8981 6.0000 0.1019 3.9180 3.9180 0.0000 + 10 O 8.2175 8.0000 -0.2175 2.3071 2.3071 0.0000 + 11 O 8.1923 8.0000 -0.1923 2.3578 2.3578 0.0000 + 12 C 5.9094 6.0000 0.0906 3.9074 3.9074 -0.0000 + 13 C 5.8950 6.0000 0.1050 3.9273 3.9273 -0.0000 + 14 H 0.9566 1.0000 0.0434 0.9992 0.9992 0.0000 + 15 H 0.9459 1.0000 0.0541 1.0062 1.0062 0.0000 + 16 H 0.9430 1.0000 0.0570 1.0131 1.0131 0.0000 + 17 H 0.9543 1.0000 0.0457 0.9921 0.9921 0.0000 + 18 H 0.9305 1.0000 0.0695 1.0104 1.0104 -0.0000 + 19 H 0.9398 1.0000 0.0602 0.9910 0.9910 0.0000 + 20 H 0.9583 1.0000 0.0417 0.9934 0.9934 -0.0000 + 21 H 0.9461 1.0000 0.0539 1.0088 1.0088 -0.0000 + 22 H 0.9515 1.0000 0.0485 0.9923 0.9923 0.0000 + 23 H 0.9462 1.0000 0.0538 1.0149 1.0149 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0349 B( 0-N , 3-C ) : 1.0077 B( 0-N , 13-C ) : 0.9520 +B( 1-C , 2-N ) : 1.0337 B( 1-C , 10-O ) : 2.0293 B( 2-N , 5-C ) : 1.0850 +B( 2-N , 9-C ) : 0.9584 B( 3-C , 4-C ) : 1.0236 B( 3-C , 11-O ) : 2.0828 +B( 4-C , 5-C ) : 1.3370 B( 4-C , 6-N ) : 1.1435 B( 5-C , 8-N ) : 1.4089 +B( 6-N , 7-C ) : 1.2324 B( 6-N , 12-C ) : 0.9670 B( 7-C , 8-N ) : 1.5144 +B( 7-C , 14-H ) : 0.9675 B( 9-C , 15-H ) : 0.9642 B( 9-C , 16-H ) : 0.9588 +B( 9-C , 17-H ) : 0.9706 B( 12-C , 18-H ) : 0.9609 B( 12-C , 19-H ) : 0.9655 +B( 12-C , 20-H ) : 0.9639 B( 13-C , 21-H ) : 0.9616 B( 13-C , 22-H ) : 0.9749 +B( 13-C , 23-H ) : 0.9560 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 29 sec + +Total time .... 29.770 sec +Sum of individual times .... 28.434 sec ( 95.5%) + +SCF preparation .... 0.114 sec ( 0.4%) +Fock matrix formation .... 28.035 sec ( 94.2%) + Startup .... 0.003 sec ( 0.0% of F) + Split-RI-J .... 11.902 sec ( 42.5% of F) + XC integration .... 17.300 sec ( 61.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 6.512 sec ( 37.6% of XC) + Density eval. .... 4.105 sec ( 23.7% of XC) + XC-Functional eval. .... 0.951 sec ( 5.5% of XC) + XC-Potential eval. .... 5.140 sec ( 29.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.023 sec ( 0.1%) +Total Energy calculation .... 0.004 sec ( 0.0%) +Population analysis .... 0.009 sec ( 0.0%) +Orbital Transformation .... 0.023 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.116 sec ( 0.4%) +SOSCF solution .... 0.109 sec ( 0.4%) +Finished LeanSCF after 29.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 27.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.028871806 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.126302219570 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.6 sec) +XC gradient ... done ( 9.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000360099 0.000240307 -0.000054975 + 2 C : 0.000371398 -0.000152001 -0.000040975 + 3 N : 0.000151771 -0.000426800 -0.000108874 + 4 C : 0.000164714 0.000401073 -0.000001977 + 5 C : -0.000249059 0.000090162 0.000014790 + 6 C : -0.000227940 -0.000231165 -0.000018738 + 7 N : -0.000394560 0.000053653 0.000048417 + 8 C : -0.000444966 -0.000123337 0.000040096 + 9 N : -0.000419822 -0.000291778 -0.000002259 + 10 C : 0.000112005 -0.000559378 -0.000012946 + 11 O : 0.000441163 -0.000205663 -0.000020565 + 12 O : 0.000127471 0.000514876 0.000017274 + 13 C : -0.000401803 0.000384107 0.000092023 + 14 C : 0.000429179 0.000282648 -0.000021549 + 15 H : -0.000106087 -0.000059093 0.000007694 + 16 H : 0.000025808 -0.000100578 -0.000017525 + 17 H : 0.000016378 -0.000126429 -0.000018134 + 18 H : 0.000031917 -0.000129349 0.000035292 + 19 H : -0.000087346 0.000100322 -0.000002737 + 20 H : -0.000089798 0.000091449 0.000059498 + 21 H : -0.000078169 0.000076374 0.000010813 + 22 H : 0.000092941 0.000040451 -0.000020142 + 23 H : 0.000102937 0.000060307 0.000029799 + 24 H : 0.000071769 0.000069842 -0.000014301 + +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 ... 0.0017734910 +RMS gradient ... 0.0002090079 +MAX gradient ... 0.0005593781 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.020656855 0.023218308 -0.005579412 + 2 C : -0.007573090 0.004058816 0.010342068 + 3 N : 0.013699118 -0.025211504 -0.019772304 + 4 C : -0.009424370 0.000846054 0.005053124 + 5 C : 0.006941937 0.008309075 -0.000021330 + 6 C : 0.023810483 0.006574703 0.003364372 + 7 N : 0.005799357 -0.000963834 0.000154570 + 8 C : -0.061761012 0.004764550 0.008319377 + 9 N : -0.004777133 -0.001905621 0.000834838 + 10 C : -0.003674768 -0.011038473 0.007389675 + 11 O : 0.000307485 0.000424126 -0.000763585 + 12 O : 0.003955878 -0.014921817 -0.002332922 + 13 C : -0.006100662 0.003158779 0.001162422 + 14 C : 0.011652674 0.008292001 0.003680636 + 15 H : 0.001571403 -0.004764304 -0.000678349 + 16 H : -0.004606820 -0.001151535 0.001793503 + 17 H : 0.006234418 -0.002967067 0.001135961 + 18 H : -0.001511140 -0.000329129 -0.006916907 + 19 H : -0.003030700 -0.001696245 0.002538739 + 20 H : -0.001866255 -0.002088413 -0.005271075 + 21 H : 0.004677392 0.003572156 0.001091342 + 22 H : -0.000277044 0.006424618 0.001134710 + 23 H : -0.001917687 0.000199553 -0.006367718 + 24 H : 0.007213680 -0.002804796 -0.000291735 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001140440 -0.0000567160 -0.0001808698 + +Norm of the Cartesian gradient ... 0.0911177831 +RMS gradient ... 0.0107383337 +MAX gradient ... 0.0617610117 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.313 sec + +Densities .... 0.002 sec ( 0.0%) +One electron gradient .... 0.526 sec ( 4.3%) +RI-J Coulomb gradient .... 2.616 sec ( 21.2%) +XC gradient .... 9.129 sec ( 74.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.126302220 Eh +Current gradient norm .... 0.091117783 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 .... 0.972128364 +Lowest eigenvalues of augmented Hessian: + -0.020971731 0.013547444 0.014120133 0.015752061 0.016780858 +Length of the computed step .... 0.241171068 +The final length of the internal step .... 0.241171068 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0221081155 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0579250961 RMS(Int)= 0.5759735245 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0090089881 0.0001000000 NO + MAX gradient 0.0311690203 0.0003000000 NO + RMS step 0.0221081155 0.0020000000 NO + MAX step 0.0551120190 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0292 Max(Angles) 3.14 + Max(Dihed) 2.55 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,N 0) 1.4456 0.020435 -0.0226 1.4231 + 2. B(N 2,C 1) 1.4427 0.023730 -0.0264 1.4163 + 3. B(C 3,N 0) 1.4419 0.012412 -0.0131 1.4288 + 4. B(C 4,C 3) 1.4528 0.011245 -0.0112 1.4416 + 5. B(C 5,C 4) 1.4001 0.007125 -0.0058 1.3944 + 6. B(C 5,N 2) 1.4137 0.025683 -0.0259 1.3878 + 7. B(N 6,C 4) 1.4115 0.030213 -0.0292 1.3823 + 8. B(C 7,N 6) 1.3881 0.017278 -0.0157 1.3724 + 9. B(N 8,C 7) 1.3588 0.022847 -0.0192 1.3397 + 10. B(N 8,C 5) 1.3914 0.031169 -0.0288 1.3626 + 11. B(C 9,N 2) 1.4768 0.015436 -0.0191 1.4577 + 12. B(O 10,C 1) 1.2235 0.000071 -0.0000 1.2235 + 13. B(O 11,C 3) 1.2221 -0.015202 0.0076 1.2297 + 14. B(C 12,N 6) 1.4618 0.005237 -0.0061 1.4557 + 15. B(C 13,N 0) 1.4826 0.020527 -0.0259 1.4567 + 16. B(H 14,C 7) 1.0944 -0.000932 0.0013 1.0957 + 17. B(H 15,C 9) 1.0986 -0.004075 0.0058 1.1044 + 18. B(H 16,C 9) 1.0979 -0.004266 0.0061 1.1040 + 19. B(H 17,C 9) 1.0993 -0.006778 0.0097 1.1090 + 20. B(H 18,C 12) 1.0997 -0.003873 0.0056 1.1052 + 21. B(H 19,C 12) 1.0996 -0.005914 0.0085 1.1081 + 22. B(H 20,C 12) 1.0980 -0.004989 0.0071 1.1052 + 23. B(H 21,C 13) 1.0988 -0.003581 0.0051 1.1039 + 24. B(H 22,C 13) 1.0987 -0.006600 0.0094 1.1082 + 25. B(H 23,C 13) 1.0985 -0.003711 0.0053 1.1038 + 26. A(C 3,N 0,C 13) 119.08 0.009332 -1.30 117.78 + 27. A(C 1,N 0,C 13) 117.56 0.009904 -1.35 116.21 + 28. A(C 1,N 0,C 3) 121.86 -0.019418 2.95 124.81 + 29. A(N 0,C 1,N 2) 120.09 0.013996 -1.96 118.13 + 30. A(N 0,C 1,O 10) 120.06 -0.007596 1.11 121.17 + 31. A(N 2,C 1,O 10) 119.68 -0.006502 0.98 120.65 + 32. A(C 1,N 2,C 9) 119.29 0.009963 -1.04 118.25 + 33. A(C 1,N 2,C 5) 115.46 -0.011699 1.96 117.42 + 34. A(C 5,N 2,C 9) 119.45 0.000946 0.27 119.72 + 35. A(N 0,C 3,C 4) 113.86 0.016452 -2.10 111.76 + 36. A(N 0,C 3,O 11) 119.96 -0.012333 1.56 121.52 + 37. A(C 4,C 3,O 11) 126.18 -0.004119 0.54 126.73 + 38. A(C 3,C 4,N 6) 131.28 0.002625 -0.40 130.88 + 39. A(C 3,C 4,C 5) 123.27 -0.003968 0.47 123.74 + 40. A(C 5,C 4,N 6) 105.45 0.001342 -0.07 105.38 + 41. A(N 2,C 5,C 4) 122.56 0.004295 -0.63 121.93 + 42. A(C 4,C 5,N 8) 109.57 -0.012767 1.73 111.30 + 43. A(N 2,C 5,N 8) 127.80 0.008469 -1.07 126.73 + 44. A(C 7,N 6,C 12) 125.71 -0.011494 1.54 127.26 + 45. A(C 4,N 6,C 12) 126.13 -0.002578 0.32 126.46 + 46. A(C 4,N 6,C 7) 108.13 0.014073 -1.87 106.26 + 47. A(N 8,C 7,H 14) 124.09 0.006720 -0.76 123.34 + 48. A(N 6,C 7,H 14) 126.46 0.017015 -2.38 124.07 + 49. A(N 6,C 7,N 8) 109.45 -0.023734 3.14 112.59 + 50. A(C 5,N 8,C 7) 107.40 0.021084 -2.93 104.47 + 51. A(H 15,C 9,H 17) 108.35 -0.001160 0.22 108.57 + 52. A(N 2,C 9,H 17) 112.16 0.001526 -0.34 111.82 + 53. A(H 15,C 9,H 16) 108.47 -0.005038 1.03 109.50 + 54. A(N 2,C 9,H 16) 109.74 0.006385 -1.11 108.63 + 55. A(H 16,C 9,H 17) 108.63 -0.004103 0.56 109.19 + 56. A(N 2,C 9,H 15) 109.41 0.002010 -0.29 109.12 + 57. A(H 19,C 12,H 20) 108.56 -0.002105 0.40 108.95 + 58. A(H 18,C 12,H 20) 108.80 -0.002825 0.48 109.28 + 59. A(N 6,C 12,H 20) 110.26 0.004269 -0.72 109.54 + 60. A(H 18,C 12,H 19) 107.78 -0.000430 0.06 107.84 + 61. A(N 6,C 12,H 19) 110.76 -0.000838 0.13 110.89 + 62. A(N 6,C 12,H 18) 110.61 0.001705 -0.31 110.30 + 63. A(H 21,C 13,H 23) 108.02 -0.008146 1.54 109.57 + 64. A(N 0,C 13,H 23) 110.20 0.007642 -1.29 108.90 + 65. A(H 21,C 13,H 22) 108.51 -0.002006 0.30 108.81 + 66. A(N 0,C 13,H 22) 111.15 -0.000528 0.02 111.17 + 67. A(H 22,C 13,H 23) 108.61 -0.002167 0.32 108.93 + 68. A(N 0,C 13,H 21) 110.27 0.004741 -0.81 109.46 + 69. D(N 2,C 1,N 0,C 13) -174.99 0.001852 -0.98 -175.97 + 70. D(O 10,C 1,N 0,C 3) -165.59 -0.000541 -0.39 -165.98 + 71. D(O 10,C 1,N 0,C 13) 0.32 0.000117 0.78 1.10 + 72. D(N 2,C 1,N 0,C 3) 19.11 0.001194 -2.15 16.95 + 73. D(C 5,N 2,C 1,O 10) 165.17 -0.000501 0.79 165.95 + 74. D(C 5,N 2,C 1,N 0) -19.51 -0.002285 2.55 -16.96 + 75. D(C 9,N 2,C 1,N 0) -172.57 -0.000617 -0.15 -172.72 + 76. D(C 9,N 2,C 1,O 10) 12.11 0.001168 -1.91 10.20 + 77. D(O 11,C 3,N 0,C 13) 5.85 0.000341 -0.85 4.99 + 78. D(O 11,C 3,N 0,C 1) 171.55 0.001005 0.34 171.89 + 79. D(C 4,C 3,N 0,C 1) -9.33 0.000960 0.72 -8.61 + 80. D(C 4,C 3,N 0,C 13) -175.03 0.000297 -0.47 -175.50 + 81. D(N 6,C 4,C 3,N 0) -178.57 0.000483 -0.57 -179.15 + 82. D(C 5,C 4,C 3,O 11) -179.42 0.000586 0.12 -179.30 + 83. D(C 5,C 4,C 3,N 0) 1.52 0.000702 -0.29 1.23 + 84. D(N 6,C 4,C 3,O 11) 0.48 0.000368 -0.16 0.33 + 85. D(N 8,C 5,C 4,N 6) -0.30 -0.000446 0.40 0.10 + 86. D(N 8,C 5,C 4,C 3) 179.62 -0.000613 0.19 179.81 + 87. D(N 2,C 5,C 4,C 3) -3.32 -0.000461 0.67 -2.64 + 88. D(N 8,C 5,N 2,C 9) -18.46 -0.000471 1.57 -16.88 + 89. D(N 2,C 5,C 4,N 6) 176.76 -0.000293 0.89 177.65 + 90. D(N 8,C 5,N 2,C 1) -171.47 -0.001374 -0.76 -172.22 + 91. D(C 4,C 5,N 2,C 9) 165.05 0.000028 0.90 165.95 + 92. D(C 4,C 5,N 2,C 1) 12.04 -0.000875 -1.43 10.61 + 93. D(C 12,N 6,C 4,C 5) 178.97 0.000300 -0.51 178.47 + 94. D(C 12,N 6,C 4,C 3) -0.94 0.000493 -0.26 -1.21 + 95. D(C 7,N 6,C 4,C 5) 0.37 0.000383 -0.33 0.04 + 96. D(C 7,N 6,C 4,C 3) -179.54 0.000577 -0.09 -179.63 + 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000022 -0.02 179.94 + 98. D(N 8,C 7,N 6,C 12) -178.92 -0.000071 0.32 -178.61 + 99. D(N 8,C 7,N 6,C 4) -0.32 0.000001 0.12 -0.19 + 100. D(H 14,C 7,N 6,C 12) 1.36 -0.000095 0.17 1.53 + 101. D(C 5,N 8,C 7,H 14) 179.85 -0.000235 0.27 180.12 + 102. D(C 5,N 8,C 7,N 6) 0.13 -0.000296 0.13 0.26 + 103. D(C 7,N 8,C 5,C 4) 0.12 0.000478 -0.34 -0.22 + 104. D(C 7,N 8,C 5,N 2) -176.75 0.000526 -0.88 -177.63 + 105. D(H 17,C 9,N 2,C 1) 69.63 -0.001713 1.33 70.97 + 106. D(H 16,C 9,N 2,C 5) 38.50 0.003494 -2.19 36.31 + 107. D(H 16,C 9,N 2,C 1) -169.52 -0.001501 1.05 -168.47 + 108. D(H 15,C 9,N 2,C 5) 157.40 0.002395 -1.78 155.62 + 109. D(H 15,C 9,N 2,C 1) -50.62 -0.002600 1.47 -49.16 + 110. D(H 20,C 12,N 6,C 4) 165.63 0.000168 0.06 165.69 + 111. D(H 19,C 12,N 6,C 7) 104.17 0.000054 -0.08 104.09 + 112. D(H 19,C 12,N 6,C 4) -74.19 -0.000217 0.17 -74.02 + 113. D(H 18,C 12,N 6,C 7) -136.40 0.000079 -0.12 -136.51 + 114. D(H 18,C 12,N 6,C 4) 45.24 -0.000192 0.13 45.38 + 115. D(H 23,C 13,N 0,C 1) 159.05 -0.000445 -0.05 159.00 + 116. D(H 22,C 13,N 0,C 3) 85.82 -0.001994 1.26 87.09 + 117. D(H 22,C 13,N 0,C 1) -80.49 0.001570 -0.49 -80.98 + 118. D(H 21,C 13,N 0,C 3) -153.80 -0.001708 1.12 -152.68 + 119. D(H 21,C 13,N 0,C 1) 39.89 0.001856 -0.64 39.25 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.606 %) +Internal coordinates : 0.000 s ( 0.887 %) +B/P matrices and projection : 0.002 s (35.172 %) +Hessian update/contruction : 0.001 s (12.784 %) +Making the step : 0.001 s (28.228 %) +Converting the step to Cartesian: 0.000 s ( 3.418 %) +Storing new data : 0.000 s ( 1.038 %) +Checking convergence : 0.000 s ( 1.125 %) +Final printing : 0.001 s (16.721 %) +Total time : 0.005 s + +Time for energy+gradient : 46.577 s +Time for complete geometry iter : 46.779 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.540770 0.676358 -0.214910 + C 1.691308 -0.738788 -0.213912 + N 0.524555 -1.534249 -0.323340 + C 0.313178 1.366358 0.026585 + C -0.807388 0.460971 0.078154 + C -0.693230 -0.921320 -0.064047 + N -2.155267 0.699480 0.270576 + C -2.771228 -0.526450 0.236275 + N -1.908337 -1.530519 0.030923 + C 0.655923 -2.976952 -0.161209 + O 2.798560 -1.257775 -0.175106 + O 0.277627 2.588650 0.156802 + C -2.780441 1.993748 0.500775 + C 2.772204 1.454153 -0.192723 + H -3.849717 -0.675207 0.360085 + H 1.483955 -3.338442 -0.796365 + H -0.287470 -3.454727 -0.478370 + H 0.869905 -3.255693 0.890672 + H -2.381930 2.743398 -0.206888 + H -2.575590 2.354356 1.528380 + H -3.873386 1.906179 0.362264 + H 3.524754 0.969823 -0.839047 + H 3.179456 1.529531 0.835123 + H 2.560386 2.469815 -0.569396 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.911633 1.278131 -0.406121 + 1 C 6.0000 0 12.011 3.196108 -1.396107 -0.404234 + 2 N 7.0000 0 14.007 0.991266 -2.899310 -0.611024 + 3 C 6.0000 0 12.011 0.591822 2.582043 0.050239 + 4 C 6.0000 0 12.011 -1.525743 0.871110 0.147689 + 5 C 6.0000 0 12.011 -1.310014 -1.741042 -0.121031 + 6 N 7.0000 0 14.007 -4.072864 1.321826 0.511314 + 7 C 6.0000 0 12.011 -5.236861 -0.994846 0.446495 + 8 N 7.0000 0 14.007 -3.606234 -2.892262 0.058437 + 9 C 6.0000 0 12.011 1.239515 -5.625623 -0.304642 + 10 O 8.0000 0 15.999 5.288512 -2.376850 -0.330903 + 11 O 8.0000 0 15.999 0.524640 4.891840 0.296314 + 12 C 6.0000 0 12.011 -5.254271 3.767637 0.946327 + 13 C 6.0000 0 12.011 5.238706 2.747950 -0.364193 + 14 H 1.0000 0 1.008 -7.274911 -1.275956 0.680462 + 15 H 1.0000 0 1.008 2.804269 -6.308741 -1.504911 + 16 H 1.0000 0 1.008 -0.543240 -6.528488 -0.903989 + 17 H 1.0000 0 1.008 1.643883 -6.152368 1.683125 + 18 H 1.0000 0 1.008 -4.501195 5.184271 -0.390963 + 19 H 1.0000 0 1.008 -4.867159 4.449088 2.888219 + 20 H 1.0000 0 1.008 -7.319638 3.602156 0.684580 + 21 H 1.0000 0 1.008 6.660819 1.832701 -1.585570 + 22 H 1.0000 0 1.008 6.008302 2.890394 1.578153 + 23 H 1.0000 0 1.008 4.838428 4.667274 -1.076003 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.423130487320 0.00000000 0.00000000 + N 2 1 0 1.416348609197 118.11769375 0.00000000 + C 1 2 3 1.428776303552 124.81913522 16.95690123 + C 4 1 2 1.441546193812 111.75348724 351.41783375 + C 3 2 1 1.387773616638 117.41191417 343.02705812 + N 5 4 1 1.382276866249 130.88939847 180.84464451 + C 7 5 4 1.372402107425 106.26252833 180.38145569 + N 8 7 5 1.339740907900 112.59548668 359.80742212 + C 3 2 1 1.457715588610 118.23003485 187.26539122 + O 2 1 3 1.223462437866 121.16932194 177.05298812 + O 4 1 2 1.229722558078 121.51691141 171.90397551 + C 7 5 4 1.455665739773 126.45697307 358.80661027 + C 1 2 3 1.456669886077 116.20118117 184.05461018 + H 8 7 5 1.095717363941 124.07040498 179.94130666 + H 10 3 2 1.104415890395 109.11981481 310.83196874 + H 10 3 2 1.104015967639 108.62330176 191.51534967 + H 10 3 2 1.109025994481 111.81616279 70.95921318 + H 13 7 5 1.105248237137 110.30120334 45.37955363 + H 13 7 5 1.108140052550 110.89095317 285.98342382 + H 13 7 5 1.105161704122 109.53957633 165.69299415 + H 14 1 2 1.103920732394 109.45801880 39.25927274 + H 14 1 2 1.108153082902 111.16951019 279.03074845 + H 14 1 2 1.103775462465 108.89900381 159.00754358 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.689326873869 0.00000000 0.00000000 + N 2 1 0 2.676510981542 118.11769375 0.00000000 + C 1 2 3 2.699995920349 124.81913522 16.95690123 + C 4 1 2 2.724127515701 111.75348724 351.41783375 + C 3 2 1 2.622512071327 117.41191417 343.02705812 + N 5 4 1 2.612124718466 130.88939847 180.84464451 + C 7 5 4 2.593464128650 106.26252833 180.38145569 + N 8 7 5 2.531743406343 112.59548668 359.80742212 + C 3 2 1 2.754683243620 118.23003485 187.26539122 + O 2 1 3 2.312008942706 121.16932194 177.05298812 + O 4 1 2 2.323838855472 121.51691141 171.90397551 + C 7 5 4 2.750809590702 126.45697307 358.80661027 + C 1 2 3 2.752707152216 116.20118117 184.05461018 + H 8 7 5 2.070605738030 124.07040498 179.94130666 + H 10 3 2 2.087043570797 109.11981481 310.83196874 + H 10 3 2 2.086287826315 108.62330176 191.51534967 + H 10 3 2 2.095755404968 111.81616279 70.95921318 + H 13 7 5 2.088616478188 110.30120334 45.37955363 + H 13 7 5 2.094081217348 110.89095317 285.98342382 + H 13 7 5 2.088452954487 109.53957633 165.69299415 + H 14 1 2 2.086107857782 109.45801880 39.25927274 + H 14 1 2 2.094105841145 111.16951019 279.03074845 + H 14 1 2 2.085833337400 108.89900381 159.00754358 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5622 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14134 + la=0 lb=0: 1687 shell pairs + la=1 lb=0: 2035 shell pairs + la=1 lb=1: 646 shell pairs + la=2 lb=0: 717 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 923.222840281196 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.110e-04 +Time for diagonalization ... 0.006 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 ... 0.009 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 ... 116181 +Total number of batches ... 1827 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4841 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1067397721636780 0.00e+00 2.93e-04 8.21e-03 9.16e-03 0.700 2.0 + 2 -679.1077227806264318 -9.83e-04 2.53e-04 7.60e-03 6.39e-03 0.700 1.6 + ***Turning on AO-DIIS*** + 3 -679.1084187256057021 -6.96e-04 1.83e-04 5.48e-03 4.73e-03 0.700 1.6 + 4 -679.1088956384613766 -4.77e-04 4.50e-04 1.51e-02 3.36e-03 0.000 1.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1100130087046409 -1.12e-03 3.37e-05 1.17e-03 1.04e-03 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -679.1100149110478696 -1.90e-06 6.06e-05 2.69e-03 3.15e-04 2.0 + 7 -679.1099938565531602 2.11e-05 4.82e-05 2.05e-03 9.97e-04 1.5 + 8 -679.1100175960187926 -2.37e-05 2.05e-05 5.51e-04 8.33e-05 1.5 + 9 -679.1100161181501562 1.48e-06 1.44e-05 4.27e-04 2.15e-04 1.5 + 10 -679.1100179962721768 -1.88e-06 8.98e-06 2.75e-04 5.58e-05 1.4 + 11 -679.1100176338349002 3.62e-07 6.28e-06 2.34e-04 1.16e-04 1.4 + 12 -679.1100180650954599 -4.31e-07 1.93e-06 8.43e-05 1.03e-05 1.4 + 13 -679.1100180497627434 1.53e-08 1.27e-06 5.31e-05 2.20e-05 1.3 + 14 -679.1100180689462604 -1.92e-08 6.40e-07 1.92e-05 2.59e-06 1.3 + 15 -679.1100180656343355 3.31e-09 4.24e-07 1.28e-05 5.84e-06 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11001806397405 Eh -18479.52307 eV + +Components: +Nuclear Repulsion : 923.22284028119577 Eh 25122.17067 eV +Electronic Energy : -1602.33285834516983 Eh -43601.69374 eV +One Electron Energy: -2756.28322439670501 Eh -75002.27958 eV +Two Electron Energy: 1153.95036605153518 Eh 31400.58584 eV + +Virial components: +Potential Energy : -1351.58717366852329 Eh -36778.55678 eV +Kinetic Energy : 672.47715560454924 Eh 18299.03371 eV +Virial Ratio : 2.00986332755566 + +DFT components: +N(Alpha) : 51.000029668367 electrons +N(Beta) : 51.000029668367 electrons +N(Total) : 102.000059336733 electrons +E(X) : -87.606150258813 Eh +E(C) : -3.469890626941 Eh +E(XC) : -91.076040885754 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.3119e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2794e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.2447e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0393e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.8416e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.4844e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 24 sec +Finished LeanSCF after 24.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 27.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029346949 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.139365013370 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000364071 0.000239525 -0.000054338 + 2 C : 0.000365693 -0.000154777 -0.000041621 + 3 N : 0.000145549 -0.000426029 -0.000101845 + 4 C : 0.000165239 0.000406227 -0.000003115 + 5 C : -0.000350201 0.000031927 0.000020596 + 6 C : -0.000477271 -0.000140460 0.000024590 + 7 N : -0.000364797 0.000014183 0.000038981 + 8 C : -0.000142311 -0.000114877 -0.000000140 + 9 N : -0.000416002 -0.000304468 -0.000006555 + 10 C : 0.000110425 -0.000558692 -0.000012007 + 11 O : 0.000446296 -0.000206727 -0.000023954 + 12 O : 0.000130633 0.000525237 0.000015670 + 13 C : -0.000405852 0.000382713 0.000093692 + 14 C : 0.000438223 0.000285395 -0.000021740 + 15 H : -0.000099581 -0.000057892 0.000006555 + 16 H : 0.000029125 -0.000101466 -0.000017514 + 17 H : 0.000015827 -0.000127542 -0.000017570 + 18 H : 0.000033913 -0.000130435 0.000034959 + 19 H : -0.000087907 0.000099507 -0.000000904 + 20 H : -0.000091710 0.000091300 0.000058401 + 21 H : -0.000079151 0.000077297 0.000011631 + 22 H : 0.000094681 0.000038562 -0.000019905 + 23 H : 0.000104116 0.000059761 0.000029557 + 24 H : 0.000070991 0.000071730 -0.000013424 + +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 ... 0.0017792260 +RMS gradient ... 0.0002096838 +MAX gradient ... 0.0005586922 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.011804710 0.010901787 -0.004566186 + 2 C : -0.002448217 0.003325211 0.006461842 + 3 N : 0.002305735 -0.012731902 -0.013486615 + 4 C : -0.003676298 -0.001308980 0.002836270 + 5 C : -0.005598805 0.001147519 0.000481682 + 6 C : 0.003410330 0.003171753 0.005414428 + 7 N : 0.010733211 -0.000512358 -0.000623578 + 8 C : -0.013595034 0.003355728 0.001880458 + 9 N : 0.000331651 -0.000532954 -0.000374710 + 10 C : -0.001812289 0.001514260 0.005699664 + 11 O : -0.002747503 0.000711816 0.000193977 + 12 O : 0.001011205 -0.004221157 -0.000418977 + 13 C : -0.000472645 -0.000761345 -0.000308852 + 14 C : -0.001213555 -0.001259321 0.003053182 + 15 H : 0.001712933 -0.003895708 -0.000549211 + 16 H : -0.001035649 -0.000677508 -0.000771192 + 17 H : 0.001344534 -0.001496231 -0.000683987 + 18 H : -0.000323006 -0.000400538 -0.000847223 + 19 H : -0.001184492 0.000576110 -0.000021294 + 20 H : -0.000622652 -0.000112279 -0.000129972 + 21 H : 0.000275220 0.001646288 0.000061465 + 22 H : 0.000138756 0.002036268 -0.001154054 + 23 H : -0.001013040 -0.000084596 -0.000587545 + 24 H : 0.002674901 -0.000391861 -0.001559571 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001223740 -0.0000220441 -0.0002813584 + +Norm of the Cartesian gradient ... 0.0351623956 +RMS gradient ... 0.0041439281 +MAX gradient ... 0.0135950345 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.893 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.459 sec ( 3.9%) +RI-J Coulomb gradient .... 2.521 sec ( 21.2%) +XC gradient .... 8.884 sec ( 74.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.139365013 Eh +Current gradient norm .... 0.035162396 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 .... 0.966600962 +Lowest eigenvalues of augmented Hessian: + -0.003373707 0.013558694 0.014120319 0.015752645 0.016795797 +Length of the computed step .... 0.265141605 +The final length of the internal step .... 0.265141605 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0243054911 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0343593693 RMS(Int)= 0.0245099712 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001805439 +Previously predicted energy change .... -0.011095760 +Actually observed energy change .... -0.013062794 +Ratio of predicted to observed change .... 1.177277984 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0130627938 0.0000050000 NO + RMS gradient 0.0022472292 0.0001000000 NO + MAX gradient 0.0077922507 0.0003000000 NO + RMS step 0.0243054911 0.0020000000 NO + MAX step 0.0813580097 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0123 Max(Angles) 2.00 + Max(Dihed) 4.66 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,N 0) 1.4231 0.005025 -0.0087 1.4145 + 2. B(N 2,C 1) 1.4163 0.007043 -0.0123 1.4041 + 3. B(C 3,N 0) 1.4288 0.002779 -0.0043 1.4245 + 4. B(C 4,C 3) 1.4415 0.002366 -0.0036 1.4380 + 5. B(C 5,C 4) 1.3943 0.000637 -0.0010 1.3932 + 6. B(C 5,N 2) 1.3878 0.004478 -0.0080 1.3798 + 7. B(N 6,C 4) 1.3823 -0.000878 -0.0004 1.3818 + 8. B(C 7,N 6) 1.3724 0.004793 -0.0068 1.3656 + 9. B(N 8,C 7) 1.3397 0.003246 -0.0049 1.3348 + 10. B(N 8,C 5) 1.3626 0.003077 -0.0056 1.3570 + 11. B(C 9,N 2) 1.4577 0.001260 -0.0032 1.4545 + 12. B(O 10,C 1) 1.2235 -0.002782 0.0018 1.2253 + 13. B(O 11,C 3) 1.2297 -0.004269 0.0033 1.2330 + 14. B(C 12,N 6) 1.4557 0.001993 -0.0035 1.4522 + 15. B(C 13,N 0) 1.4567 0.000654 -0.0026 1.4541 + 16. B(H 14,C 7) 1.0957 -0.001219 0.0024 1.0981 + 17. B(H 15,C 9) 1.1044 -0.000109 0.0005 1.1050 + 18. B(H 16,C 9) 1.1040 -0.000306 0.0009 1.1049 + 19. B(H 17,C 9) 1.1090 -0.000767 0.0020 1.1111 + 20. B(H 18,C 12) 1.1052 -0.000025 0.0004 1.1056 + 21. B(H 19,C 12) 1.1081 -0.000272 0.0010 1.1091 + 22. B(H 20,C 12) 1.1052 -0.000409 0.0012 1.1063 + 23. B(H 21,C 13) 1.1039 -0.000125 0.0005 1.1044 + 24. B(H 22,C 13) 1.1082 -0.000923 0.0023 1.1105 + 25. B(H 23,C 13) 1.1038 -0.000340 0.0010 1.1047 + 26. A(C 3,N 0,C 13) 117.77 0.004521 -0.76 117.01 + 27. A(C 1,N 0,C 13) 116.20 0.003028 -0.44 115.76 + 28. A(C 1,N 0,C 3) 124.82 -0.007792 2.00 126.82 + 29. A(N 0,C 1,N 2) 118.12 0.006257 -1.31 116.81 + 30. A(N 0,C 1,O 10) 121.17 -0.002547 0.59 121.76 + 31. A(N 2,C 1,O 10) 120.65 -0.003736 0.78 121.43 + 32. A(C 1,N 2,C 9) 118.23 0.004194 0.01 118.24 + 33. A(C 1,N 2,C 5) 117.41 -0.005031 1.81 119.23 + 34. A(C 5,N 2,C 9) 119.70 -0.000126 0.94 120.64 + 35. A(N 0,C 3,C 4) 111.75 0.004748 -0.86 110.90 + 36. A(N 0,C 3,O 11) 121.52 -0.003393 0.62 122.14 + 37. A(C 4,C 3,O 11) 126.73 -0.001353 0.23 126.95 + 38. A(C 3,C 4,N 6) 130.89 -0.000758 0.08 130.97 + 39. A(C 3,C 4,C 5) 123.74 -0.000174 0.05 123.79 + 40. A(C 5,C 4,N 6) 105.37 0.000931 -0.13 105.24 + 41. A(N 2,C 5,C 4) 121.92 0.001619 -0.41 121.52 + 42. A(C 4,C 5,N 8) 111.29 -0.001681 0.46 111.75 + 43. A(N 2,C 5,N 8) 126.73 0.000053 -0.01 126.72 + 44. A(C 7,N 6,C 12) 127.26 -0.002601 0.56 127.82 + 45. A(C 4,N 6,C 12) 126.46 -0.000094 0.03 126.48 + 46. A(C 4,N 6,C 7) 106.26 0.002697 -0.59 105.67 + 47. A(N 8,C 7,H 14) 123.33 -0.001791 0.43 123.76 + 48. A(N 6,C 7,H 14) 124.07 0.006733 -1.46 122.61 + 49. A(N 6,C 7,N 8) 112.60 -0.004942 1.04 113.63 + 50. A(C 5,N 8,C 7) 104.48 0.002994 -0.77 103.70 + 51. A(H 15,C 9,H 17) 108.57 0.000354 -0.14 108.43 + 52. A(N 2,C 9,H 17) 111.82 0.000766 -0.30 111.52 + 53. A(H 15,C 9,H 16) 109.50 -0.002072 0.78 110.28 + 54. A(N 2,C 9,H 16) 108.62 0.001856 -0.47 108.16 + 55. A(H 16,C 9,H 17) 109.18 -0.001336 0.20 109.38 + 56. A(N 2,C 9,H 15) 109.12 0.000352 -0.04 109.08 + 57. A(H 19,C 12,H 20) 108.95 -0.001046 0.30 109.26 + 58. A(H 18,C 12,H 20) 109.27 -0.001733 0.48 109.75 + 59. A(N 6,C 12,H 20) 109.54 0.001866 -0.44 109.10 + 60. A(H 18,C 12,H 19) 107.84 -0.000296 0.00 107.84 + 61. A(N 6,C 12,H 19) 110.89 -0.000141 0.01 110.90 + 62. A(N 6,C 12,H 18) 110.30 0.001253 -0.32 109.98 + 63. A(H 21,C 13,H 23) 109.56 -0.003782 1.21 110.77 + 64. A(N 0,C 13,H 23) 108.90 0.002976 -0.71 108.19 + 65. A(H 21,C 13,H 22) 108.81 0.000372 -0.19 108.62 + 66. A(N 0,C 13,H 22) 111.17 -0.000977 0.12 111.29 + 67. A(H 22,C 13,H 23) 108.93 0.000259 -0.15 108.78 + 68. A(N 0,C 13,H 21) 109.46 0.001063 -0.25 109.20 + 69. D(N 2,C 1,N 0,C 13) -175.95 0.000735 -0.48 -176.43 + 70. D(O 10,C 1,N 0,C 3) -165.99 0.000623 -2.99 -168.98 + 71. D(O 10,C 1,N 0,C 13) 1.11 0.000048 0.59 1.70 + 72. D(N 2,C 1,N 0,C 3) 16.96 0.001310 -4.06 12.89 + 73. D(C 5,N 2,C 1,O 10) 165.96 -0.001246 3.61 169.56 + 74. D(C 5,N 2,C 1,N 0) -16.97 -0.001895 4.66 -12.31 + 75. D(C 9,N 2,C 1,N 0) -172.73 0.000522 -1.66 -174.39 + 76. D(C 9,N 2,C 1,O 10) 10.20 0.001171 -2.71 7.49 + 77. D(O 11,C 3,N 0,C 13) 4.99 0.000652 -1.79 3.20 + 78. D(O 11,C 3,N 0,C 1) 171.90 -0.000138 1.90 173.80 + 79. D(C 4,C 3,N 0,C 1) -8.58 0.000077 1.42 -7.16 + 80. D(C 4,C 3,N 0,C 13) -175.50 0.000868 -2.27 -177.76 + 81. D(N 6,C 4,C 3,N 0) -179.16 0.000067 0.02 -179.14 + 82. D(C 5,C 4,C 3,O 11) -179.29 0.000492 -0.61 -179.90 + 83. D(C 5,C 4,C 3,N 0) 1.23 0.000273 -0.10 1.13 + 84. D(N 6,C 4,C 3,O 11) 0.33 0.000287 -0.49 -0.16 + 85. D(N 8,C 5,C 4,N 6) 0.10 -0.000080 0.04 0.14 + 86. D(N 8,C 5,C 4,C 3) 179.80 -0.000246 0.13 179.93 + 87. D(N 2,C 5,C 4,C 3) -2.64 -0.000461 0.96 -1.68 + 88. D(N 8,C 5,N 2,C 9) -16.88 -0.001285 4.15 -12.72 + 89. D(N 2,C 5,C 4,N 6) 177.66 -0.000294 0.87 178.53 + 90. D(N 8,C 5,N 2,C 1) -172.27 0.000110 -1.92 -174.19 + 91. D(C 4,C 5,N 2,C 9) 165.96 -0.001001 3.16 169.12 + 92. D(C 4,C 5,N 2,C 1) 10.57 0.000394 -2.92 7.65 + 93. D(C 12,N 6,C 4,C 5) 178.47 0.000065 -0.28 178.20 + 94. D(C 12,N 6,C 4,C 3) -1.19 0.000244 -0.38 -1.57 + 95. D(C 7,N 6,C 4,C 5) 0.05 0.000034 -0.02 0.03 + 96. D(C 7,N 6,C 4,C 3) -179.62 0.000214 -0.12 -179.74 + 97. D(H 14,C 7,N 6,C 4) 179.94 -0.000000 -0.03 179.91 + 98. D(N 8,C 7,N 6,C 12) -178.60 -0.000054 0.26 -178.34 + 99. D(N 8,C 7,N 6,C 4) -0.19 0.000030 -0.00 -0.20 + 100. D(H 14,C 7,N 6,C 12) 1.53 -0.000084 0.23 1.77 + 101. D(C 5,N 8,C 7,H 14) -179.88 -0.000033 0.05 -179.84 + 102. D(C 5,N 8,C 7,N 6) 0.25 -0.000075 0.03 0.27 + 103. D(C 7,N 8,C 5,C 4) -0.21 0.000086 -0.04 -0.25 + 104. D(C 7,N 8,C 5,N 2) -177.62 0.000269 -0.91 -178.53 + 105. D(H 17,C 9,N 2,C 1) 70.96 -0.000989 2.55 73.51 + 106. D(H 16,C 9,N 2,C 5) 36.32 0.002713 -4.49 31.83 + 107. D(H 16,C 9,N 2,C 1) -168.48 -0.000942 2.29 -166.19 + 108. D(H 15,C 9,N 2,C 5) 155.64 0.001504 -3.83 151.81 + 109. D(H 15,C 9,N 2,C 1) -49.17 -0.002150 2.95 -46.22 + 110. D(H 20,C 12,N 6,C 4) 165.69 -0.000098 0.32 166.01 + 111. D(H 19,C 12,N 6,C 7) 104.08 -0.000149 0.09 104.18 + 112. D(H 19,C 12,N 6,C 4) -74.02 -0.000278 0.41 -73.60 + 113. D(H 18,C 12,N 6,C 7) -136.52 0.000202 -0.11 -136.63 + 114. D(H 18,C 12,N 6,C 4) 45.38 0.000074 0.21 45.59 + 115. D(H 23,C 13,N 0,C 1) 159.01 -0.000871 -0.07 158.94 + 116. D(H 22,C 13,N 0,C 3) 87.07 -0.001419 3.22 90.29 + 117. D(H 22,C 13,N 0,C 1) -80.97 0.000765 -0.64 -81.61 + 118. D(H 21,C 13,N 0,C 3) -152.70 -0.000880 2.90 -149.80 + 119. D(H 21,C 13,N 0,C 1) 39.26 0.001303 -0.96 38.30 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.654 %) +Internal coordinates : 0.000 s ( 1.105 %) +B/P matrices and projection : 0.002 s (37.151 %) +Hessian update/contruction : 0.000 s ( 9.445 %) +Making the step : 0.001 s (28.021 %) +Converting the step to Cartesian: 0.000 s ( 3.359 %) +Storing new data : 0.000 s ( 1.262 %) +Checking convergence : 0.000 s ( 1.375 %) +Final printing : 0.001 s (17.628 %) +Total time : 0.004 s + +Time for energy+gradient : 38.114 s +Time for complete geometry iter : 38.170 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.529366 0.657187 -0.175493 + C 1.697354 -0.747080 -0.198927 + N 0.528681 -1.522910 -0.261930 + C 0.314504 1.366889 0.046563 + C -0.804517 0.465095 0.092216 + C -0.691040 -0.917170 -0.039676 + N -2.154267 0.703682 0.267275 + C -2.753307 -0.523010 0.231137 + N -1.898483 -1.530843 0.042984 + C 0.662021 -2.967935 -0.163315 + O 2.808288 -1.263953 -0.201092 + O 0.282687 2.594395 0.158744 + C -2.781504 1.994815 0.487150 + C 2.754948 1.439405 -0.194697 + H -3.837353 -0.655676 0.345573 + H 1.480934 -3.301339 -0.825993 + H -0.294310 -3.423982 -0.476938 + H 0.898639 -3.285385 0.874797 + H -2.373419 2.738598 -0.221808 + H -2.583498 2.360988 1.515209 + H -3.873459 1.896754 0.338738 + H 3.484736 0.954350 -0.866960 + H 3.201855 1.514014 0.819127 + H 2.509745 2.455808 -0.551384 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.890082 1.241904 -0.331635 + 1 C 6.0000 0 12.011 3.207533 -1.411776 -0.375918 + 2 N 7.0000 0 14.007 0.999062 -2.877883 -0.494976 + 3 C 6.0000 0 12.011 0.594326 2.583046 0.087992 + 4 C 6.0000 0 12.011 -1.520317 0.878903 0.174262 + 5 C 6.0000 0 12.011 -1.305877 -1.733201 -0.074977 + 6 N 7.0000 0 14.007 -4.070975 1.329767 0.505077 + 7 C 6.0000 0 12.011 -5.202997 -0.988346 0.436786 + 8 N 7.0000 0 14.007 -3.587613 -2.892874 0.081227 + 9 C 6.0000 0 12.011 1.251038 -5.608584 -0.308621 + 10 O 8.0000 0 15.999 5.306896 -2.388524 -0.380010 + 11 O 8.0000 0 15.999 0.534201 4.902695 0.299984 + 12 C 6.0000 0 12.011 -5.256281 3.769655 0.920581 + 13 C 6.0000 0 12.011 5.206097 2.720082 -0.367924 + 14 H 1.0000 0 1.008 -7.251547 -1.239047 0.653039 + 15 H 1.0000 0 1.008 2.798560 -6.238627 -1.560900 + 16 H 1.0000 0 1.008 -0.556166 -6.470388 -0.901282 + 17 H 1.0000 0 1.008 1.698182 -6.208477 1.653127 + 18 H 1.0000 0 1.008 -4.485112 5.175200 -0.419157 + 19 H 1.0000 0 1.008 -4.882104 4.461621 2.863330 + 20 H 1.0000 0 1.008 -7.319776 3.584345 0.640122 + 21 H 1.0000 0 1.008 6.585197 1.803461 -1.638317 + 22 H 1.0000 0 1.008 6.050630 2.861072 1.547925 + 23 H 1.0000 0 1.008 4.742730 4.640805 -1.041964 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414473625942 0.00000000 0.00000000 + N 2 1 0 1.404164861365 116.77138244 0.00000000 + C 1 2 3 1.424385644745 126.76486537 12.90245305 + C 4 1 2 1.437888950425 110.86856975 352.95794736 + C 3 2 1 1.379868482562 119.07276957 347.67609012 + N 5 4 1 1.381808332306 130.98927870 180.83978958 + C 7 5 4 1.365623974360 105.66607545 180.29013305 + N 8 7 5 1.334860979220 113.64194470 359.80981879 + C 3 2 1 1.454510175769 118.00680056 185.54876242 + O 2 1 3 1.225290986167 121.76938980 178.06723202 + O 4 1 2 1.233031297458 122.15487879 173.88576646 + C 7 5 4 1.452169373508 126.48466589 358.45826644 + C 1 2 3 1.454058443713 115.70592098 183.69862840 + H 8 7 5 1.098112691167 122.60208516 179.90564257 + H 10 3 2 1.104951712697 109.08978049 313.73370392 + H 10 3 2 1.104946867767 108.14684036 193.76724913 + H 10 3 2 1.111053905354 111.51397461 73.48323439 + H 13 7 5 1.105607399380 109.97535259 45.59448515 + H 13 7 5 1.109140914599 110.90158548 286.40122181 + H 13 7 5 1.106348691692 109.09854024 166.01489425 + H 14 1 2 1.104448534504 109.19125499 38.37102308 + H 14 1 2 1.110464584701 111.30298829 278.46343711 + H 14 1 2 1.104728285050 108.18744601 158.97648196 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672967776686 0.00000000 0.00000000 + N 2 1 0 2.653487034855 116.77138244 0.00000000 + C 1 2 3 2.691698777656 126.76486537 12.90245305 + C 4 1 2 2.717216327295 110.86856975 352.95794736 + C 3 2 1 2.607573532871 119.07276957 347.67609012 + N 5 4 1 2.611239317629 130.98927870 180.83978958 + C 7 5 4 2.580655313457 105.66607545 180.29013305 + N 8 7 5 2.522521677584 113.64194470 359.80981879 + C 3 2 1 2.748625891205 118.00680056 185.54876242 + O 2 1 3 2.315464398218 121.76938980 178.06723202 + O 4 1 2 2.330091466749 122.15487879 173.88576646 + C 7 5 4 2.744202415997 126.48466589 358.45826644 + C 1 2 3 2.747772241334 115.70592098 183.69862840 + H 8 7 5 2.075132250490 122.60208516 179.90564257 + H 10 3 2 2.088056128205 109.08978049 313.73370392 + H 10 3 2 2.088046972614 108.14684036 193.76724913 + H 10 3 2 2.099587601143 111.51397461 73.48323439 + H 13 7 5 2.089295196465 109.97535259 45.59448515 + H 13 7 5 2.095972572518 110.90158548 286.40122181 + H 13 7 5 2.090696035919 109.09854024 166.01489425 + H 14 1 2 2.087105259223 109.19125499 38.37102308 + H 14 1 2 2.098473946504 111.30298829 278.46343711 + H 14 1 2 2.087633911141 108.18744601 158.97648196 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5628 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14149 + la=0 lb=0: 1688 shell pairs + la=1 lb=0: 2036 shell pairs + la=1 lb=1: 647 shell pairs + la=2 lb=0: 717 shell pairs + la=2 lb=1: 451 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 925.487922551769 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.977e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116140 +Total number of batches ... 1827 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1082572106467978 0.00e+00 1.86e-04 4.86e-03 2.31e-02 0.700 1.9 + 2 -679.1093543136714743 -1.10e-03 1.71e-04 4.75e-03 1.79e-02 0.700 1.6 + ***Turning on AO-DIIS*** + 3 -679.1101893969132561 -8.35e-04 1.30e-04 3.70e-03 1.30e-02 0.700 1.5 + 4 -679.1107763023726420 -5.87e-04 3.17e-04 9.07e-03 9.23e-03 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1121457883975836 -1.37e-03 1.70e-05 6.93e-04 4.77e-04 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -679.1121459292985492 -1.41e-07 3.44e-05 1.73e-03 2.01e-04 1.9 + 7 -679.1121386894001262 7.24e-06 2.67e-05 1.29e-03 6.01e-04 1.5 + 8 -679.1121469295985662 -8.24e-06 9.54e-06 3.40e-04 4.09e-05 1.4 + 9 -679.1121466230708847 3.07e-07 6.96e-06 2.97e-04 9.71e-05 1.4 + 10 -679.1121469851802885 -3.62e-07 3.23e-06 9.04e-05 1.27e-05 1.4 + 11 -679.1121469536437871 3.15e-08 2.02e-06 4.89e-05 2.22e-05 1.4 + 12 -679.1121469959182377 -4.23e-08 8.86e-07 3.50e-05 5.71e-06 1.3 + 13 -679.1121469913389319 4.58e-09 5.97e-07 2.64e-05 1.44e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11214699521042 Eh -18479.58100 eV + +Components: +Nuclear Repulsion : 925.48792255176909 Eh 25183.80669 eV +Electronic Energy : -1604.60006954697951 Eh -43663.38770 eV +One Electron Energy: -2760.73181081035773 Eh -75123.33177 eV +Two Electron Energy: 1156.13174126337822 Eh 31459.94407 eV + +Virial components: +Potential Energy : -1351.69011081512190 Eh -36781.35784 eV +Kinetic Energy : 672.57796381991136 Eh 18301.77684 eV +Virial Ratio : 2.00971513122165 + +DFT components: +N(Alpha) : 51.000031145096 electrons +N(Beta) : 51.000031145096 electrons +N(Total) : 102.000062290192 electrons +E(X) : -87.630949436489 Eh +E(C) : -3.472809385392 Eh +E(XC) : -91.103758821881 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.5793e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6369e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.9684e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.7668e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4448e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7815e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 21 sec +Finished LeanSCF after 21.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029432207 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.141579201814 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000360547 0.000235822 -0.000044464 + 2 C : 0.000358996 -0.000157404 -0.000040826 + 3 N : 0.000143729 -0.000422917 -0.000083354 + 4 C : 0.000166422 0.000404137 0.000000628 + 5 C : -0.000430502 -0.000017397 0.000028224 + 6 C : -0.000685536 -0.000070908 0.000056209 + 7 N : -0.000340895 -0.000014800 0.000031031 + 8 C : 0.000126498 -0.000106662 -0.000030149 + 9 N : -0.000413702 -0.000306104 -0.000004638 + 10 C : 0.000107803 -0.000555222 -0.000017572 + 11 O : 0.000445559 -0.000205733 -0.000032400 + 12 O : 0.000134886 0.000527582 0.000014407 + 13 C : -0.000408328 0.000379932 0.000088141 + 14 C : 0.000437826 0.000286854 -0.000026368 + 15 H : -0.000091910 -0.000056245 0.000004868 + 16 H : 0.000030364 -0.000101736 -0.000018876 + 17 H : 0.000015284 -0.000128134 -0.000017949 + 18 H : 0.000033137 -0.000129905 0.000033379 + 19 H : -0.000088398 0.000099451 -0.000001965 + 20 H : -0.000092718 0.000091622 0.000056980 + 21 H : -0.000079196 0.000077260 0.000010618 + 22 H : 0.000095751 0.000037889 -0.000021654 + 23 H : 0.000104750 0.000059594 0.000028853 + 24 H : 0.000069632 0.000073024 -0.000013123 + +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 ... 0.0018477806 +RMS gradient ... 0.0002177630 +MAX gradient ... 0.0006855362 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.003205620 0.002069246 -0.003456450 + 2 C : -0.000557107 0.001569007 0.003458941 + 3 N : -0.000347395 -0.003072109 -0.008496328 + 4 C : -0.000270555 -0.001706011 0.002608131 + 5 C : -0.004077248 -0.001386084 -0.000289825 + 6 C : -0.002594434 0.000887618 0.003869376 + 7 N : 0.004706322 0.000099641 -0.000242815 + 8 C : 0.002054080 0.003179064 0.000015844 + 9 N : 0.001394012 0.000680439 -0.000444670 + 10 C : -0.000021696 0.002784026 0.003778748 + 11 O : -0.000797125 0.000032344 0.000546248 + 12 O : 0.000006470 0.000351282 -0.000139679 + 13 C : 0.000819723 -0.001261512 -0.000323973 + 14 C : -0.003122863 -0.002827914 0.001878790 + 15 H : 0.000376524 -0.002301225 -0.000139622 + 16 H : -0.000300306 -0.000261326 -0.000669681 + 17 H : 0.000121736 -0.000321821 -0.000850054 + 18 H : 0.000109143 -0.000284086 0.000401145 + 19 H : -0.000424168 0.000338219 -0.000224721 + 20 H : -0.000197784 0.000111055 0.000412661 + 21 H : -0.000360765 0.000431957 -0.000172656 + 22 H : -0.000112884 0.000557916 -0.000918484 + 23 H : -0.000317379 0.000194547 0.000548324 + 24 H : 0.000708078 0.000135726 -0.001149250 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001132452 0.0000430668 -0.0004077896 + +Norm of the Cartesian gradient ... 0.0164716827 +RMS gradient ... 0.0019412064 +MAX gradient ... 0.0084963282 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.883 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.473 sec ( 4.0%) +RI-J Coulomb gradient .... 2.518 sec ( 21.2%) +XC gradient .... 8.865 sec ( 74.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.141579202 Eh +Current gradient norm .... 0.016471683 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 .... 0.963325213 +Lowest eigenvalues of augmented Hessian: + -0.001312275 0.013064917 0.014094355 0.014459800 0.015757597 +Length of the computed step .... 0.278552460 +The final length of the internal step .... 0.278552460 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0255348621 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0320494848 RMS(Int)= 0.9971377336 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000707048 +Previously predicted energy change .... -0.001805439 +Actually observed energy change .... -0.002214188 +Ratio of predicted to observed change .... 1.226398771 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0022141884 0.0000050000 NO + RMS gradient 0.0009167421 0.0001000000 NO + MAX gradient 0.0045658654 0.0003000000 NO + RMS step 0.0255348621 0.0020000000 NO + MAX step 0.0866419457 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0047 Max(Angles) 1.22 + Max(Dihed) 4.96 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,N 0) 1.4145 -0.000950 -0.0013 1.4132 + 2. B(N 2,C 1) 1.4042 -0.000034 -0.0043 1.3999 + 3. B(C 3,N 0) 1.4244 -0.000469 -0.0004 1.4240 + 4. B(C 4,C 3) 1.4379 -0.000689 -0.0002 1.4377 + 5. B(C 5,C 4) 1.3932 -0.001304 0.0008 1.3940 + 6. B(C 5,N 2) 1.3799 -0.000317 -0.0032 1.3767 + 7. B(N 6,C 4) 1.3818 -0.004566 0.0047 1.3865 + 8. B(C 7,N 6) 1.3656 -0.000736 -0.0014 1.3643 + 9. B(N 8,C 7) 1.3349 -0.001386 -0.0005 1.3344 + 10. B(N 8,C 5) 1.3570 -0.003671 0.0020 1.3590 + 11. B(C 9,N 2) 1.4545 -0.001735 0.0014 1.4559 + 12. B(O 10,C 1) 1.2253 -0.000737 0.0009 1.2262 + 13. B(O 11,C 3) 1.2330 0.000337 0.0009 1.2339 + 14. B(C 12,N 6) 1.4522 -0.000321 -0.0005 1.4516 + 15. B(C 13,N 0) 1.4541 -0.003445 0.0043 1.4584 + 16. B(H 14,C 7) 1.0981 -0.000108 0.0008 1.0989 + 17. B(H 15,C 9) 1.1050 0.000261 -0.0001 1.1049 + 18. B(H 16,C 9) 1.1049 0.000266 -0.0000 1.1049 + 19. B(H 17,C 9) 1.1111 0.000478 -0.0000 1.1110 + 20. B(H 18,C 12) 1.1056 0.000212 -0.0000 1.1056 + 21. B(H 19,C 12) 1.1091 0.000383 -0.0001 1.1090 + 22. B(H 20,C 12) 1.1063 0.000343 -0.0001 1.1063 + 23. B(H 21,C 13) 1.1044 0.000237 -0.0001 1.1044 + 24. B(H 22,C 13) 1.1105 0.000387 0.0002 1.1107 + 25. B(H 23,C 13) 1.1047 0.000341 -0.0002 1.1045 + 26. A(C 3,N 0,C 13) 116.93 0.000670 -0.29 116.64 + 27. A(C 1,N 0,C 13) 115.71 0.000105 -0.08 115.63 + 28. A(C 1,N 0,C 3) 126.76 -0.000895 1.08 127.84 + 29. A(N 0,C 1,N 2) 116.77 0.000851 -0.55 116.22 + 30. A(N 0,C 1,O 10) 121.77 -0.000090 0.22 121.99 + 31. A(N 2,C 1,O 10) 121.43 -0.000766 0.37 121.80 + 32. A(C 1,N 2,C 9) 118.01 0.000381 0.49 118.50 + 33. A(C 1,N 2,C 5) 119.07 -0.000888 1.22 120.29 + 34. A(C 5,N 2,C 9) 120.41 -0.000007 0.85 121.27 + 35. A(N 0,C 3,C 4) 110.87 0.000336 -0.25 110.62 + 36. A(N 0,C 3,O 11) 122.15 -0.000208 0.21 122.36 + 37. A(C 4,C 3,O 11) 126.97 -0.000131 0.05 127.02 + 38. A(C 3,C 4,N 6) 130.99 -0.000790 0.16 131.14 + 39. A(C 3,C 4,C 5) 123.77 0.000128 0.01 123.78 + 40. A(C 5,C 4,N 6) 105.24 0.000662 -0.17 105.07 + 41. A(N 2,C 5,C 4) 121.52 0.000250 -0.25 121.27 + 42. A(C 4,C 5,N 8) 111.74 0.000610 0.12 111.87 + 43. A(N 2,C 5,N 8) 126.71 -0.000864 0.16 126.87 + 44. A(C 7,N 6,C 12) 127.82 -0.000042 0.22 128.04 + 45. A(C 4,N 6,C 12) 126.48 0.000945 -0.16 126.32 + 46. A(C 4,N 6,C 7) 105.67 -0.000903 -0.06 105.60 + 47. A(N 8,C 7,H 14) 123.76 -0.002782 0.68 124.43 + 48. A(N 6,C 7,H 14) 122.60 0.002064 -0.93 121.68 + 49. A(N 6,C 7,N 8) 113.64 0.000717 0.25 113.89 + 50. A(C 5,N 8,C 7) 103.71 -0.001087 -0.14 103.57 + 51. A(H 15,C 9,H 17) 108.44 0.000381 -0.19 108.25 + 52. A(N 2,C 9,H 17) 111.51 0.000441 -0.27 111.24 + 53. A(H 15,C 9,H 16) 110.28 -0.000737 0.60 110.89 + 54. A(N 2,C 9,H 16) 108.15 -0.000020 -0.13 108.01 + 55. A(H 16,C 9,H 17) 109.37 -0.000151 0.01 109.38 + 56. A(N 2,C 9,H 15) 109.09 0.000067 0.00 109.09 + 57. A(H 19,C 12,H 20) 109.26 -0.000272 0.17 109.43 + 58. A(H 18,C 12,H 20) 109.75 -0.000656 0.34 110.09 + 59. A(N 6,C 12,H 20) 109.10 0.000408 -0.21 108.89 + 60. A(H 18,C 12,H 19) 107.84 -0.000059 -0.04 107.80 + 61. A(N 6,C 12,H 19) 110.90 0.000076 -0.03 110.87 + 62. A(N 6,C 12,H 18) 109.98 0.000479 -0.22 109.76 + 63. A(H 21,C 13,H 23) 110.74 -0.001473 0.91 111.65 + 64. A(N 0,C 13,H 23) 108.19 0.000753 -0.36 107.82 + 65. A(H 21,C 13,H 22) 108.62 0.000585 -0.29 108.33 + 66. A(N 0,C 13,H 22) 111.30 -0.000206 0.00 111.31 + 67. A(H 22,C 13,H 23) 108.80 0.000408 -0.18 108.62 + 68. A(N 0,C 13,H 21) 109.19 -0.000097 -0.06 109.13 + 69. D(N 2,C 1,N 0,C 13) -176.30 0.000278 -1.11 -177.41 + 70. D(O 10,C 1,N 0,C 3) -169.03 0.000920 -4.09 -173.13 + 71. D(O 10,C 1,N 0,C 13) 1.77 0.000080 -0.24 1.53 + 72. D(N 2,C 1,N 0,C 3) 12.90 0.001118 -4.96 7.94 + 73. D(C 5,N 2,C 1,O 10) 169.60 -0.000941 3.84 173.44 + 74. D(C 5,N 2,C 1,N 0) -12.32 -0.001125 4.70 -7.62 + 75. D(C 9,N 2,C 1,N 0) -174.45 0.000651 -2.04 -176.49 + 76. D(C 9,N 2,C 1,O 10) 7.47 0.000835 -2.90 4.58 + 77. D(O 11,C 3,N 0,C 13) 3.19 0.000533 -2.21 0.98 + 78. D(O 11,C 3,N 0,C 1) 173.89 -0.000363 1.73 175.61 + 79. D(C 4,C 3,N 0,C 1) -7.04 -0.000554 2.74 -4.30 + 80. D(C 4,C 3,N 0,C 13) -177.74 0.000342 -1.19 -178.93 + 81. D(N 6,C 4,C 3,N 0) -179.16 0.000073 -0.54 -179.70 + 82. D(C 5,C 4,C 3,O 11) -179.85 -0.000018 0.27 -179.57 + 83. D(C 5,C 4,C 3,N 0) 1.14 0.000185 -0.83 0.31 + 84. D(N 6,C 4,C 3,O 11) -0.14 -0.000130 0.56 0.41 + 85. D(N 8,C 5,C 4,N 6) 0.13 -0.000037 0.11 0.24 + 86. D(N 8,C 5,C 4,C 3) 179.89 -0.000128 0.33 180.23 + 87. D(N 2,C 5,C 4,C 3) -1.70 -0.000285 0.97 -0.73 + 88. D(N 8,C 5,N 2,C 9) -12.67 -0.001245 4.71 -7.95 + 89. D(N 2,C 5,C 4,N 6) 178.53 -0.000193 0.75 179.28 + 90. D(N 8,C 5,N 2,C 1) -174.36 0.000510 -2.05 -176.40 + 91. D(C 4,C 5,N 2,C 9) 169.18 -0.001093 3.97 173.16 + 92. D(C 4,C 5,N 2,C 1) 7.49 0.000662 -2.79 4.71 + 93. D(C 12,N 6,C 4,C 5) 178.20 0.000043 -0.27 177.94 + 94. D(C 12,N 6,C 4,C 3) -1.54 0.000140 -0.51 -2.05 + 95. D(C 7,N 6,C 4,C 5) 0.03 0.000056 -0.18 -0.15 + 96. D(C 7,N 6,C 4,C 3) -179.71 0.000153 -0.43 -180.14 + 97. D(H 14,C 7,N 6,C 4) 179.91 -0.000063 0.17 180.08 + 98. D(N 8,C 7,N 6,C 12) -178.33 -0.000069 0.29 -178.04 + 99. D(N 8,C 7,N 6,C 4) -0.19 -0.000059 0.19 -0.00 + 100. D(H 14,C 7,N 6,C 12) 1.77 -0.000074 0.27 2.04 + 101. D(C 5,N 8,C 7,H 14) -179.84 0.000043 -0.10 -179.94 + 102. D(C 5,N 8,C 7,N 6) 0.26 0.000034 -0.12 0.14 + 103. D(C 7,N 8,C 5,C 4) -0.23 0.000006 0.00 -0.23 + 104. D(C 7,N 8,C 5,N 2) -178.53 0.000148 -0.66 -179.20 + 105. D(H 17,C 9,N 2,C 1) 73.48 -0.000445 2.46 75.94 + 106. D(H 16,C 9,N 2,C 5) 31.89 0.001587 -4.78 27.11 + 107. D(H 16,C 9,N 2,C 1) -166.23 -0.000376 2.21 -164.02 + 108. D(H 15,C 9,N 2,C 5) 151.86 0.000724 -4.13 147.73 + 109. D(H 15,C 9,N 2,C 1) -46.27 -0.001238 2.87 -43.40 + 110. D(H 20,C 12,N 6,C 4) 166.01 -0.000121 0.29 166.30 + 111. D(H 19,C 12,N 6,C 7) 104.17 -0.000171 0.23 104.40 + 112. D(H 19,C 12,N 6,C 4) -73.60 -0.000147 0.35 -73.25 + 113. D(H 18,C 12,N 6,C 7) -136.64 0.000111 0.02 -136.62 + 114. D(H 18,C 12,N 6,C 4) 45.59 0.000136 0.13 45.73 + 115. D(H 23,C 13,N 0,C 1) 158.98 -0.000754 0.30 159.27 + 116. D(H 22,C 13,N 0,C 3) 90.20 -0.000798 3.60 93.80 + 117. D(H 22,C 13,N 0,C 1) -81.54 0.000102 -0.16 -81.70 + 118. D(H 21,C 13,N 0,C 3) -149.89 -0.000263 3.19 -146.70 + 119. D(H 21,C 13,N 0,C 1) 38.37 0.000636 -0.56 37.81 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.055 %) +Internal coordinates : 0.000 s ( 0.071 %) +B/P matrices and projection : 0.002 s ( 2.930 %) +Hessian update/contruction : 0.050 s (89.512 %) +Making the step : 0.002 s ( 4.001 %) +Converting the step to Cartesian: 0.000 s ( 0.493 %) +Storing new data : 0.000 s ( 0.185 %) +Checking convergence : 0.000 s ( 0.219 %) +Final printing : 0.001 s ( 2.531 %) +Total time : 0.056 s + +Time for energy+gradient : 34.796 s +Time for complete geometry iter : 34.882 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.528774 0.648871 -0.141098 + C 1.704179 -0.752455 -0.186992 + N 0.534190 -1.521316 -0.199623 + C 0.315261 1.368656 0.049215 + C -0.803244 0.467191 0.103138 + C -0.688754 -0.917652 -0.009800 + N -2.159485 0.704870 0.266085 + C -2.753235 -0.523031 0.237294 + N -1.897693 -1.533274 0.070059 + C 0.665031 -2.970985 -0.169485 + O 2.816228 -1.266919 -0.234448 + O 0.284839 2.598070 0.150193 + C -2.787479 1.997647 0.470004 + C 2.754119 1.438167 -0.190332 + H -3.840641 -0.640814 0.343536 + H 1.469047 -3.275850 -0.863256 + H -0.303566 -3.407784 -0.472656 + H 0.928783 -3.330248 0.848237 + H -2.372923 2.731545 -0.245396 + H -2.591592 2.374864 1.494355 + H -3.878401 1.893694 0.318473 + H 3.466139 0.958065 -0.884695 + H 3.232329 1.504014 0.809964 + H 2.486694 2.457375 -0.521474 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.888964 1.226188 -0.266637 + 1 C 6.0000 0 12.011 3.220433 -1.421935 -0.353363 + 2 N 7.0000 0 14.007 1.009474 -2.874871 -0.377232 + 3 C 6.0000 0 12.011 0.595758 2.586385 0.093003 + 4 C 6.0000 0 12.011 -1.517911 0.882863 0.194903 + 5 C 6.0000 0 12.011 -1.301557 -1.734111 -0.018519 + 6 N 7.0000 0 14.007 -4.080835 1.332012 0.502828 + 7 C 6.0000 0 12.011 -5.202860 -0.988385 0.448421 + 8 N 7.0000 0 14.007 -3.586121 -2.897468 0.132392 + 9 C 6.0000 0 12.011 1.256726 -5.614348 -0.320281 + 10 O 8.0000 0 15.999 5.321900 -2.394130 -0.443042 + 11 O 8.0000 0 15.999 0.538267 4.909640 0.283823 + 12 C 6.0000 0 12.011 -5.267573 3.775007 0.888180 + 13 C 6.0000 0 12.011 5.204531 2.717741 -0.359676 + 14 H 1.0000 0 1.008 -7.257761 -1.210963 0.649190 + 15 H 1.0000 0 1.008 2.776096 -6.190459 -1.631318 + 16 H 1.0000 0 1.008 -0.573656 -6.439778 -0.893189 + 17 H 1.0000 0 1.008 1.755145 -6.293256 1.602935 + 18 H 1.0000 0 1.008 -4.484174 5.161871 -0.463730 + 19 H 1.0000 0 1.008 -4.897399 4.487843 2.823921 + 20 H 1.0000 0 1.008 -7.329115 3.578562 0.601828 + 21 H 1.0000 0 1.008 6.550053 1.810480 -1.671830 + 22 H 1.0000 0 1.008 6.108218 2.842175 1.530611 + 23 H 1.0000 0 1.008 4.699171 4.643765 -0.985443 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413006710374 0.00000000 0.00000000 + N 2 1 0 1.400064589688 116.17903993 0.00000000 + C 1 2 3 1.423700354723 127.70132422 7.93585316 + C 4 1 2 1.437567639246 110.55871105 355.81504101 + C 3 2 1 1.376966534497 120.01302178 352.35629562 + N 5 4 1 1.386518513535 131.14580451 180.31269210 + C 7 5 4 1.364224862930 105.60195539 179.89289723 + N 8 7 5 1.334357647221 113.89346840 0.00000000 + C 3 2 1 1.455873212908 118.13377653 183.44154436 + O 2 1 3 1.226204139114 122.00045740 178.88620896 + O 4 1 2 1.233928756945 122.38991415 175.69721146 + C 7 5 4 1.451631039484 126.32308928 357.97091361 + C 1 2 3 1.458383749968 115.55276235 182.69767815 + H 8 7 5 1.098914330720 121.67508519 180.07444772 + H 10 3 2 1.104854179190 109.09633724 316.57251734 + H 10 3 2 1.104936475855 108.00921776 195.95518418 + H 10 3 2 1.111032329144 111.24017740 75.92462666 + H 13 7 5 1.105558502172 109.75881779 45.73050508 + H 13 7 5 1.109034672305 110.86991072 286.74790631 + H 13 7 5 1.106289754878 108.88552753 166.30439769 + H 14 1 2 1.104358734657 109.12647426 37.86458599 + H 14 1 2 1.110681843763 111.31149367 278.35761101 + H 14 1 2 1.104516436980 107.82448134 159.29690397 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.670195707999 0.00000000 0.00000000 + N 2 1 0 2.645738644312 116.17903993 0.00000000 + C 1 2 3 2.690403767193 127.70132422 7.93585316 + C 4 1 2 2.716609137163 110.55871105 355.81504101 + C 3 2 1 2.602089645775 120.01302178 352.35629562 + N 5 4 1 2.620140270192 131.14580451 180.31269210 + C 7 5 4 2.578011376024 105.60195539 179.89289723 + N 8 7 5 2.521570517952 113.89346840 0.00000000 + C 3 2 1 2.751201658108 118.13377653 183.44154436 + O 2 1 3 2.317190007206 122.00045740 178.88620896 + O 4 1 2 2.331787419396 122.38991415 175.69721146 + C 7 5 4 2.743185112125 126.32308928 357.97091361 + C 1 2 3 2.755945885601 115.55276235 182.69767815 + H 8 7 5 2.076647129701 121.67508519 180.07444772 + H 10 3 2 2.087871816588 109.09633724 316.57251734 + H 10 3 2 2.088027334746 108.00921776 195.95518418 + H 10 3 2 2.099546828014 111.24017740 75.92462666 + H 13 7 5 2.089202794133 109.75881779 45.73050508 + H 13 7 5 2.095771803680 110.86991072 286.74790631 + H 13 7 5 2.090584661482 108.88552753 166.30439769 + H 14 1 2 2.086935562106 109.12647426 37.86458599 + H 14 1 2 2.098884506630 111.31149367 278.35761101 + H 14 1 2 2.087233576306 107.82448134 159.29690397 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5624 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14137 + la=0 lb=0: 1685 shell pairs + la=1 lb=0: 2036 shell pairs + la=1 lb=1: 647 shell pairs + la=2 lb=0: 717 shell pairs + la=2 lb=1: 450 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 925.153590624795 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.997e-04 +Time for diagonalization ... 0.007 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 ... 0.010 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 ... 116145 +Total number of batches ... 1825 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1092132267001489 0.00e+00 1.88e-04 5.34e-03 2.53e-02 0.700 1.9 + 2 -679.1102923966948310 -1.08e-03 1.74e-04 5.22e-03 1.96e-02 0.700 1.6 + ***Turning on AO-DIIS*** + 3 -679.1111180939831229 -8.26e-04 1.34e-04 4.06e-03 1.42e-02 0.700 1.5 + 4 -679.1117001064553733 -5.82e-04 3.28e-04 9.97e-03 1.01e-02 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1130577675328368 -1.36e-03 1.54e-05 4.32e-04 3.16e-04 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -679.1130580675376223 -3.00e-07 2.99e-05 1.23e-03 1.02e-04 2.0 + 7 -679.1130544530674342 3.61e-06 2.23e-05 9.98e-04 3.67e-04 1.5 + 8 -679.1130586795932231 -4.23e-06 5.58e-06 2.09e-04 2.67e-05 1.4 + 9 -679.1130585111427536 1.68e-07 4.14e-06 1.54e-04 8.77e-05 1.4 + 10 -679.1130587009970441 -1.90e-07 1.71e-06 6.93e-05 7.17e-06 1.4 + 11 -679.1130586936856162 7.31e-09 1.09e-06 4.63e-05 1.29e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11305870412775 Eh -18479.60581 eV + +Components: +Nuclear Repulsion : 925.15359062479524 Eh 25174.70906 eV +Electronic Energy : -1604.26664932892299 Eh -43654.31487 eV +One Electron Energy: -2760.05742888105033 Eh -75104.98090 eV +Two Electron Energy: 1155.79077955212733 Eh 31450.66603 eV + +Virial components: +Potential Energy : -1351.67470401570245 Eh -36780.93860 eV +Kinetic Energy : 672.56164531157469 Eh 18301.33279 eV +Virial Ratio : 2.00974098573450 + +DFT components: +N(Alpha) : 51.000030888930 electrons +N(Beta) : 51.000030888930 electrons +N(Total) : 102.000061777859 electrons +E(X) : -87.628625848392 Eh +E(C) : -3.472870602729 Eh +E(XC) : -91.101496451121 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.3114e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.6330e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0865e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1558e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2892e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1156e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029415962 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.142474665873 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000359414 0.000233496 -0.000035417 + 2 C : 0.000362419 -0.000157994 -0.000041740 + 3 N : 0.000145292 -0.000421986 -0.000064153 + 4 C : 0.000167383 0.000404490 -0.000000896 + 5 C : -0.000421110 -0.000013276 0.000030452 + 6 C : -0.000678982 -0.000074795 0.000054712 + 7 N : -0.000344309 -0.000011224 0.000030769 + 8 C : 0.000113487 -0.000107978 -0.000024909 + 9 N : -0.000413602 -0.000310110 0.000002205 + 10 C : 0.000107990 -0.000555868 -0.000024728 + 11 O : 0.000443795 -0.000204436 -0.000041896 + 12 O : 0.000136724 0.000527883 0.000010441 + 13 C : -0.000409714 0.000380192 0.000081673 + 14 C : 0.000436249 0.000287290 -0.000028515 + 15 H : -0.000091745 -0.000055755 0.000004624 + 16 H : 0.000030803 -0.000101907 -0.000020570 + 17 H : 0.000015055 -0.000128350 -0.000018382 + 18 H : 0.000031984 -0.000128837 0.000031280 + 19 H : -0.000088690 0.000099338 -0.000003548 + 20 H : -0.000093215 0.000092193 0.000055519 + 21 H : -0.000079051 0.000077138 0.000009382 + 22 H : 0.000096006 0.000037731 -0.000022666 + 23 H : 0.000105240 0.000059474 0.000028678 + 24 H : 0.000068580 0.000073290 -0.000012316 + +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 ... 0.0018428319 +RMS gradient ... 0.0002171798 +MAX gradient ... 0.0006789823 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.001964672 -0.002263146 -0.001341082 + 2 C : 0.000568695 -0.000186264 0.001354154 + 3 N : -0.000793694 0.002084193 -0.004307624 + 4 C : 0.000852437 -0.000563243 -0.000465545 + 5 C : -0.000074366 -0.001234387 -0.000389161 + 6 C : -0.001921674 -0.000393902 0.002110827 + 7 N : -0.000599305 0.000418863 0.000529229 + 8 C : 0.004055792 0.001945585 -0.000481724 + 9 N : 0.000171578 -0.000028618 -0.000252790 + 10 C : 0.000516182 0.001268080 0.001865025 + 11 O : 0.000607232 -0.000292372 0.000416593 + 12 O : -0.000078531 0.001529487 0.000884411 + 13 C : 0.000613751 -0.000700537 -0.000059247 + 14 C : -0.001529556 -0.001361272 0.000624603 + 15 H : -0.000193640 -0.000768396 0.000006121 + 16 H : -0.000037021 -0.000037436 -0.000204964 + 17 H : -0.000229824 0.000125651 -0.000544587 + 18 H : 0.000239707 -0.000150722 0.000468887 + 19 H : 0.000061703 0.000046522 -0.000157964 + 20 H : 0.000005815 0.000125917 0.000300149 + 21 H : -0.000280239 -0.000198707 -0.000151990 + 22 H : -0.000083954 -0.000096504 -0.000265741 + 23 H : 0.000147601 0.000495019 0.000423298 + 24 H : -0.000054015 0.000236187 -0.000360879 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000920726 0.0000836255 -0.0004250430 + +Norm of the Cartesian gradient ... 0.0092748005 +RMS gradient ... 0.0010930457 +MAX gradient ... 0.0043076245 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.958 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.492 sec ( 4.1%) +RI-J Coulomb gradient .... 2.531 sec ( 21.2%) +XC gradient .... 8.906 sec ( 74.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.142474666 Eh +Current gradient norm .... 0.009274800 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 .... 0.969508957 +Lowest eigenvalues of augmented Hessian: + -0.000645040 0.008074854 0.013863531 0.014175818 0.015755684 +Length of the computed step .... 0.252762878 +The final length of the internal step .... 0.252762878 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0231707350 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0371344450 RMS(Int)= 1.1493160614 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000343125 +Previously predicted energy change .... -0.000707048 +Actually observed energy change .... -0.000895464 +Ratio of predicted to observed change .... 1.266482134 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0008954641 0.0000050000 NO + RMS gradient 0.0006938346 0.0001000000 NO + MAX gradient 0.0021381467 0.0003000000 NO + RMS step 0.0231707350 0.0020000000 NO + MAX step 0.0773220137 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0037 Max(Angles) 0.58 + Max(Dihed) 4.43 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,N 0) 1.4130 -0.001713 0.0013 1.4143 + 2. B(N 2,C 1) 1.4001 -0.001670 -0.0002 1.3999 + 3. B(C 3,N 0) 1.4237 -0.000997 0.0010 1.4247 + 4. B(C 4,C 3) 1.4376 -0.000913 0.0008 1.4383 + 5. B(C 5,C 4) 1.3941 -0.000810 0.0009 1.3951 + 6. B(C 5,N 2) 1.3770 -0.000852 -0.0012 1.3758 + 7. B(N 6,C 4) 1.3865 -0.001429 0.0027 1.3892 + 8. B(C 7,N 6) 1.3642 -0.001573 0.0008 1.3650 + 9. B(N 8,C 7) 1.3344 -0.001140 0.0004 1.3348 + 10. B(N 8,C 5) 1.3590 -0.002138 0.0024 1.3614 + 11. B(C 9,N 2) 1.4559 -0.001126 0.0018 1.4577 + 12. B(O 10,C 1) 1.2262 0.000657 -0.0001 1.2261 + 13. B(O 11,C 3) 1.2339 0.001599 -0.0005 1.2335 + 14. B(C 12,N 6) 1.4516 -0.000837 0.0009 1.4525 + 15. B(C 13,N 0) 1.4584 -0.001683 0.0037 1.4621 + 16. B(H 14,C 7) 1.0989 0.000274 -0.0001 1.0988 + 17. B(H 15,C 9) 1.1049 0.000115 -0.0001 1.1048 + 18. B(H 16,C 9) 1.1049 0.000298 -0.0004 1.1045 + 19. B(H 17,C 9) 1.1110 0.000535 -0.0008 1.1103 + 20. B(H 18,C 12) 1.1056 0.000154 -0.0002 1.1054 + 21. B(H 19,C 12) 1.1090 0.000320 -0.0004 1.1086 + 22. B(H 20,C 12) 1.1063 0.000318 -0.0004 1.1059 + 23. B(H 21,C 13) 1.1044 0.000152 -0.0002 1.1042 + 24. B(H 22,C 13) 1.1107 0.000475 -0.0005 1.1101 + 25. B(H 23,C 13) 1.1045 0.000342 -0.0006 1.1039 + 26. A(C 3,N 0,C 13) 116.55 -0.001364 0.10 116.65 + 27. A(C 1,N 0,C 13) 115.55 -0.000520 0.00 115.56 + 28. A(C 1,N 0,C 3) 127.70 0.001854 0.23 127.93 + 29. A(N 0,C 1,N 2) 116.18 -0.001554 -0.02 116.16 + 30. A(N 0,C 1,O 10) 122.00 0.000776 -0.02 121.98 + 31. A(N 2,C 1,O 10) 121.81 0.000779 0.03 121.84 + 32. A(C 1,N 2,C 9) 118.13 -0.001042 0.54 118.67 + 33. A(C 1,N 2,C 5) 120.01 0.001016 0.53 120.54 + 34. A(C 5,N 2,C 9) 120.90 -0.000153 0.56 121.46 + 35. A(N 0,C 3,C 4) 110.56 -0.001026 0.02 110.58 + 36. A(N 0,C 3,O 11) 122.39 0.000658 -0.00 122.39 + 37. A(C 4,C 3,O 11) 127.05 0.000367 -0.05 127.00 + 38. A(C 3,C 4,N 6) 131.15 -0.000199 0.10 131.25 + 39. A(C 3,C 4,C 5) 123.78 0.000047 0.01 123.79 + 40. A(C 5,C 4,N 6) 105.08 0.000151 -0.11 104.96 + 41. A(N 2,C 5,C 4) 121.30 -0.000405 -0.07 121.23 + 42. A(C 4,C 5,N 8) 111.85 0.000640 -0.00 111.84 + 43. A(N 2,C 5,N 8) 126.84 -0.000236 0.08 126.92 + 44. A(C 7,N 6,C 12) 128.04 0.000435 0.07 128.11 + 45. A(C 4,N 6,C 12) 126.32 0.000723 -0.19 126.13 + 46. A(C 4,N 6,C 7) 105.60 -0.001156 0.12 105.72 + 47. A(N 8,C 7,H 14) 124.43 -0.001583 0.58 125.01 + 48. A(N 6,C 7,H 14) 121.68 -0.000033 -0.50 121.17 + 49. A(N 6,C 7,N 8) 113.89 0.001616 -0.08 113.81 + 50. A(C 5,N 8,C 7) 103.58 -0.001252 0.08 103.65 + 51. A(H 15,C 9,H 17) 108.25 0.000174 -0.15 108.11 + 52. A(N 2,C 9,H 17) 111.24 0.000164 -0.20 111.04 + 53. A(H 15,C 9,H 16) 110.89 -0.000096 0.40 111.29 + 54. A(N 2,C 9,H 16) 108.01 -0.000482 0.03 108.04 + 55. A(H 16,C 9,H 17) 109.37 0.000217 -0.08 109.28 + 56. A(N 2,C 9,H 15) 109.10 0.000023 0.01 109.11 + 57. A(H 19,C 12,H 20) 109.43 0.000106 0.06 109.49 + 58. A(H 18,C 12,H 20) 110.09 0.000072 0.16 110.25 + 59. A(N 6,C 12,H 20) 108.89 -0.000313 -0.03 108.86 + 60. A(H 18,C 12,H 19) 107.80 0.000052 -0.05 107.75 + 61. A(N 6,C 12,H 19) 110.87 0.000161 -0.06 110.81 + 62. A(N 6,C 12,H 18) 109.76 -0.000071 -0.08 109.67 + 63. A(H 21,C 13,H 23) 111.64 -0.000203 0.56 112.20 + 64. A(N 0,C 13,H 23) 107.82 -0.000138 -0.14 107.69 + 65. A(H 21,C 13,H 22) 108.33 0.000190 -0.23 108.10 + 66. A(N 0,C 13,H 22) 111.31 0.000544 -0.17 111.14 + 67. A(H 22,C 13,H 23) 108.64 -0.000027 -0.04 108.59 + 68. A(N 0,C 13,H 21) 109.13 -0.000358 0.03 109.15 + 69. D(N 2,C 1,N 0,C 13) -177.30 0.000028 -0.77 -178.07 + 70. D(O 10,C 1,N 0,C 3) -173.18 0.000573 -3.64 -176.82 + 71. D(O 10,C 1,N 0,C 13) 1.58 0.000080 -0.50 1.09 + 72. D(N 2,C 1,N 0,C 3) 7.94 0.000520 -3.92 4.02 + 73. D(C 5,N 2,C 1,O 10) 173.47 -0.000629 3.84 177.31 + 74. D(C 5,N 2,C 1,N 0) -7.64 -0.000576 4.11 -3.53 + 75. D(C 9,N 2,C 1,N 0) -176.56 0.000477 -2.04 -178.60 + 76. D(C 9,N 2,C 1,O 10) 4.55 0.000425 -2.31 2.24 + 77. D(O 11,C 3,N 0,C 13) 0.98 -0.000221 0.39 1.37 + 78. D(O 11,C 3,N 0,C 1) 175.70 -0.000678 3.55 179.24 + 79. D(C 4,C 3,N 0,C 1) -4.18 -0.000212 1.67 -2.52 + 80. D(C 4,C 3,N 0,C 13) -178.90 0.000244 -1.49 -180.39 + 81. D(N 6,C 4,C 3,N 0) -179.69 -0.000288 0.87 -178.82 + 82. D(C 5,C 4,C 3,O 11) -179.52 0.000339 -1.80 -181.32 + 83. D(C 5,C 4,C 3,N 0) 0.36 -0.000153 0.23 0.59 + 84. D(N 6,C 4,C 3,O 11) 0.44 0.000204 -1.16 -0.72 + 85. D(N 8,C 5,C 4,N 6) 0.24 0.000141 -0.50 -0.27 + 86. D(N 8,C 5,C 4,C 3) -179.80 0.000036 -0.00 -179.80 + 87. D(N 2,C 5,C 4,C 3) -0.74 -0.000008 0.34 -0.39 + 88. D(N 8,C 5,N 2,C 9) -7.91 -0.000734 4.12 -3.79 + 89. D(N 2,C 5,C 4,N 6) 179.30 0.000097 -0.16 179.14 + 90. D(N 8,C 5,N 2,C 1) -176.51 0.000444 -2.19 -178.70 + 91. D(C 4,C 5,N 2,C 9) 173.19 -0.000692 3.72 176.90 + 92. D(C 4,C 5,N 2,C 1) 4.58 0.000486 -2.59 1.99 + 93. D(C 12,N 6,C 4,C 5) 177.93 -0.000066 0.13 178.06 + 94. D(C 12,N 6,C 4,C 3) -2.03 0.000050 -0.43 -2.46 + 95. D(C 7,N 6,C 4,C 5) -0.14 -0.000132 0.51 0.37 + 96. D(C 7,N 6,C 4,C 3) 179.89 -0.000016 -0.04 179.85 + 97. D(H 14,C 7,N 6,C 4) -179.93 0.000030 -0.11 -180.04 + 98. D(N 8,C 7,N 6,C 12) -178.02 0.000019 0.06 -177.96 + 99. D(N 8,C 7,N 6,C 4) 0.01 0.000093 -0.33 -0.32 + 100. D(H 14,C 7,N 6,C 12) 2.04 -0.000045 0.28 2.32 + 101. D(C 5,N 8,C 7,H 14) -179.94 0.000058 -0.20 -180.13 + 102. D(C 5,N 8,C 7,N 6) 0.13 -0.000009 0.01 0.14 + 103. D(C 7,N 8,C 5,C 4) -0.23 -0.000081 0.31 0.09 + 104. D(C 7,N 8,C 5,N 2) -179.22 -0.000033 -0.06 -179.28 + 105. D(H 17,C 9,N 2,C 1) 75.92 -0.000198 1.99 77.92 + 106. D(H 16,C 9,N 2,C 5) 27.14 0.000789 -4.43 22.71 + 107. D(H 16,C 9,N 2,C 1) -164.04 -0.000140 1.79 -162.26 + 108. D(H 15,C 9,N 2,C 5) 147.76 0.000400 -3.92 143.84 + 109. D(H 15,C 9,N 2,C 1) -43.43 -0.000530 2.29 -41.14 + 110. D(H 20,C 12,N 6,C 4) 166.30 -0.000118 0.42 166.73 + 111. D(H 19,C 12,N 6,C 7) 104.40 -0.000034 -0.01 104.39 + 112. D(H 19,C 12,N 6,C 4) -73.25 -0.000087 0.44 -72.81 + 113. D(H 18,C 12,N 6,C 7) -136.62 0.000085 -0.16 -136.78 + 114. D(H 18,C 12,N 6,C 4) 45.73 0.000032 0.29 46.02 + 115. D(H 23,C 13,N 0,C 1) 159.30 -0.000389 0.85 160.15 + 116. D(H 22,C 13,N 0,C 3) 93.73 -0.000454 3.40 97.12 + 117. D(H 22,C 13,N 0,C 1) -81.64 -0.000190 0.61 -81.03 + 118. D(H 21,C 13,N 0,C 3) -146.77 -0.000113 3.03 -143.74 + 119. D(H 21,C 13,N 0,C 1) 37.86 0.000151 0.24 38.10 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.113 %) +Internal coordinates : 0.000 s ( 0.142 %) +B/P matrices and projection : 0.002 s ( 5.883 %) +Hessian update/contruction : 0.023 s (85.295 %) +Making the step : 0.001 s ( 4.716 %) +Converting the step to Cartesian: 0.000 s ( 0.578 %) +Storing new data : 0.000 s ( 0.182 %) +Checking convergence : 0.000 s ( 0.225 %) +Final printing : 0.001 s ( 2.856 %) +Total time : 0.028 s + +Time for energy+gradient : 32.263 s +Time for complete geometry iter : 32.320 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.532531 0.648028 -0.104932 + C 1.707699 -0.753557 -0.174029 + N 0.539297 -1.523985 -0.140324 + C 0.317072 1.368961 0.073989 + C -0.801780 0.466760 0.127123 + C -0.685675 -0.920097 0.027590 + N -2.163577 0.703843 0.265775 + C -2.756586 -0.525504 0.248629 + N -1.897163 -1.536450 0.104064 + C 0.665661 -2.975679 -0.177431 + O 2.817461 -1.265246 -0.273967 + O 0.281489 2.600482 0.133172 + C -2.793089 2.000399 0.446191 + C 2.758357 1.440768 -0.185887 + H -3.846036 -0.632831 0.342994 + H 1.450001 -3.251866 -0.904810 + H -0.314063 -3.396996 -0.464803 + H 0.959790 -3.375674 0.815634 + H -2.368840 2.723556 -0.274184 + H -2.605722 2.390651 1.466785 + H -3.882113 1.894395 0.285829 + H 3.445210 0.972595 -0.912709 + H 3.273091 1.483686 0.796774 + H 2.475584 2.466463 -0.480175 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.896063 1.224595 -0.198292 + 1 C 6.0000 0 12.011 3.227083 -1.424017 -0.328867 + 2 N 7.0000 0 14.007 1.019124 -2.879914 -0.265175 + 3 C 6.0000 0 12.011 0.599179 2.586961 0.139819 + 4 C 6.0000 0 12.011 -1.515145 0.882049 0.240228 + 5 C 6.0000 0 12.011 -1.295738 -1.738732 0.052138 + 6 N 7.0000 0 14.007 -4.088567 1.330070 0.502242 + 7 C 6.0000 0 12.011 -5.209193 -0.993059 0.469841 + 8 N 7.0000 0 14.007 -3.585119 -2.903469 0.196653 + 9 C 6.0000 0 12.011 1.257917 -5.623218 -0.335295 + 10 O 8.0000 0 15.999 5.324230 -2.390969 -0.517723 + 11 O 8.0000 0 15.999 0.531937 4.914199 0.251659 + 12 C 6.0000 0 12.011 -5.278172 3.780206 0.843179 + 13 C 6.0000 0 12.011 5.212540 2.722656 -0.351275 + 14 H 1.0000 0 1.008 -7.267955 -1.195876 0.648164 + 15 H 1.0000 0 1.008 2.740105 -6.145137 -1.709843 + 16 H 1.0000 0 1.008 -0.593493 -6.419392 -0.878350 + 17 H 1.0000 0 1.008 1.813739 -6.379100 1.541326 + 18 H 1.0000 0 1.008 -4.476458 5.146775 -0.518133 + 19 H 1.0000 0 1.008 -4.924100 4.517675 2.771821 + 20 H 1.0000 0 1.008 -7.336131 3.579888 0.540138 + 21 H 1.0000 0 1.008 6.510504 1.837938 -1.724769 + 22 H 1.0000 0 1.008 6.185246 2.803760 1.505686 + 23 H 1.0000 0 1.008 4.678176 4.660940 -0.907399 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414177902213 0.00000000 0.00000000 + N 2 1 0 1.399948902024 116.15940268 0.00000000 + C 1 2 3 1.424463493486 127.83795691 4.04693000 + C 4 1 2 1.438269495487 110.54500249 357.49783110 + C 3 2 1 1.376020746215 120.29194322 356.48694043 + N 5 4 1 1.389216506644 131.23864092 181.15095969 + C 7 5 4 1.365008350826 105.71840915 179.84019049 + N 8 7 5 1.334735127251 113.81397526 359.67554908 + C 3 2 1 1.457655201863 118.36654878 181.39663837 + O 2 1 3 1.226126287554 121.98509155 179.15183275 + O 4 1 2 1.233455889823 122.40881839 179.26103208 + C 7 5 4 1.452546977824 126.12575330 357.54459139 + C 1 2 3 1.462067630881 115.51957467 181.94691775 + H 8 7 5 1.098783245320 121.17390974 179.95642351 + H 10 3 2 1.104785171744 109.10346094 318.87137492 + H 10 3 2 1.104513441275 108.03622407 197.74867793 + H 10 3 2 1.110264010921 111.03843364 77.92074068 + H 13 7 5 1.105388511436 109.67447500 46.02358977 + H 13 7 5 1.108609147666 110.81272962 287.19456883 + H 13 7 5 1.105860901019 108.85736316 166.72717713 + H 14 1 2 1.104184062728 109.15279612 38.10745135 + H 14 1 2 1.110142071512 111.14291335 278.97190064 + H 14 1 2 1.103910377672 107.68493440 160.14926430 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672408939825 0.00000000 0.00000000 + N 2 1 0 2.645520026310 116.15940268 0.00000000 + C 1 2 3 2.691845890457 127.83795691 4.04693000 + C 4 1 2 2.717935453244 110.54500249 357.49783110 + C 3 2 1 2.600302364939 120.29194322 356.48694043 + N 5 4 1 2.625238738280 131.23864092 181.15095969 + C 7 5 4 2.579491953577 105.71840915 179.84019049 + N 8 7 5 2.522283851828 113.81397526 359.67554908 + C 3 2 1 2.754569129207 118.36654878 181.39663837 + O 2 1 3 2.317042889079 121.98509155 179.15183275 + O 4 1 2 2.330893830038 122.40881839 179.26103208 + C 7 5 4 2.744915984742 126.12575330 357.54459139 + C 1 2 3 2.762907411636 115.51957467 181.94691775 + H 8 7 5 2.076399414196 121.17390974 179.95642351 + H 10 3 2 2.087741411413 109.10346094 318.87137492 + H 10 3 2 2.087227915244 108.03622407 197.74867793 + H 10 3 2 2.098094916990 111.03843364 77.92074068 + H 13 7 5 2.088881558197 109.67447500 46.02358977 + H 13 7 5 2.094967678649 110.81272962 287.19456883 + H 13 7 5 2.089774245137 108.85736316 166.72717713 + H 14 1 2 2.086605479996 109.15279612 38.10745135 + H 14 1 2 2.097864484903 111.14291335 278.97190064 + H 14 1 2 2.086088290194 107.68493440 160.14926430 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5620 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14124 + la=0 lb=0: 1683 shell pairs + la=1 lb=0: 2036 shell pairs + la=1 lb=1: 646 shell pairs + la=2 lb=0: 716 shell pairs + la=2 lb=1: 450 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.00 + MB left = 4085.00 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.454356789723 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.040e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116134 +Total number of batches ... 1825 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1086705042594076 0.00e+00 1.97e-04 6.00e-03 2.72e-02 0.700 1.9 + 2 -679.1100082875530006 -1.34e-03 1.83e-04 5.84e-03 2.11e-02 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -679.1110317660593410 -1.02e-03 1.39e-04 4.54e-03 1.53e-02 0.700 1.5 + 4 -679.1117540718198597 -7.22e-04 3.38e-04 1.11e-02 1.09e-02 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1134392611311341 -1.69e-03 1.38e-05 4.08e-04 2.87e-04 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -679.1134397037787949 -4.43e-07 2.66e-05 1.14e-03 9.99e-05 1.9 + 7 -679.1134369622052418 2.74e-06 1.97e-05 9.10e-04 3.31e-04 1.4 + 8 -679.1134402095458427 -3.25e-06 5.26e-06 1.75e-04 2.50e-05 1.4 + 9 -679.1134400712785464 1.38e-07 3.75e-06 1.39e-04 8.22e-05 1.4 + 10 -679.1134402284710632 -1.57e-07 1.65e-06 5.32e-05 5.30e-06 1.3 + 11 -679.1134402279860751 4.85e-10 9.47e-07 3.37e-05 9.98e-06 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11344022898311 Eh -18479.61619 eV + +Components: +Nuclear Repulsion : 924.45435678972308 Eh 25155.68194 eV +Electronic Energy : -1603.56779701870619 Eh -43635.29813 eV +One Electron Energy: -2758.67335425850388 Eh -75067.31832 eV +Two Electron Energy: 1155.10555723979769 Eh 31432.02019 eV + +Virial components: +Potential Energy : -1351.64554639262747 Eh -36780.14518 eV +Kinetic Energy : 672.53210616364436 Eh 18300.52899 eV +Virial Ratio : 2.00978590316361 + +DFT components: +N(Alpha) : 51.000027159594 electrons +N(Beta) : 51.000027159594 electrons +N(Total) : 102.000054319188 electrons +E(X) : -87.622661680407 Eh +E(C) : -3.472391416416 Eh +E(XC) : -91.095053096823 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.8499e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3715e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.4699e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8695e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.9768e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.5780e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029385892 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.142826121027 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000360463 0.000232901 -0.000026606 + 2 C : 0.000365670 -0.000157194 -0.000042851 + 3 N : 0.000147493 -0.000422905 -0.000047020 + 4 C : 0.000167858 0.000405039 0.000004183 + 5 C : -0.000393915 0.000001775 0.000034127 + 6 C : -0.000625371 -0.000092921 0.000049724 + 7 N : -0.000351225 -0.000003516 0.000031386 + 8 C : 0.000039787 -0.000111906 -0.000012373 + 9 N : -0.000413153 -0.000313044 0.000010606 + 10 C : 0.000108305 -0.000556749 -0.000033043 + 11 O : 0.000441886 -0.000202920 -0.000053562 + 12 O : 0.000136176 0.000527969 0.000004646 + 13 C : -0.000410486 0.000381449 0.000072750 + 14 C : 0.000435381 0.000286846 -0.000030704 + 15 H : -0.000093792 -0.000055712 0.000004519 + 16 H : 0.000031041 -0.000102077 -0.000022642 + 17 H : 0.000014902 -0.000128427 -0.000019010 + 18 H : 0.000031023 -0.000127885 0.000028856 + 19 H : -0.000088587 0.000099203 -0.000005924 + 20 H : -0.000093788 0.000092932 0.000053404 + 21 H : -0.000079162 0.000077130 0.000007337 + 22 H : 0.000095978 0.000037971 -0.000024135 + 23 H : 0.000105747 0.000058910 0.000027959 + 24 H : 0.000067767 0.000073131 -0.000011626 + +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 ... 0.0018176141 +RMS gradient ... 0.0002142079 +MAX gradient ... 0.0006253705 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.003218788 -0.002708542 -0.001132961 + 2 C : 0.001125192 -0.001024014 0.000231405 + 3 N : -0.000705395 0.003127300 -0.001291267 + 4 C : 0.001307697 0.000319939 0.003624608 + 5 C : 0.001774978 -0.000177610 -0.000879039 + 6 C : -0.000197140 -0.000811440 -0.000066997 + 7 N : -0.002541223 0.000185380 -0.000318279 + 8 C : 0.002119232 0.000257358 0.000143482 + 9 N : -0.000683329 -0.000579158 0.000224348 + 10 C : 0.000163252 -0.000308936 0.000298435 + 11 O : 0.000580722 -0.000135744 -0.000017972 + 12 O : -0.000117591 0.000887679 -0.001148463 + 13 C : 0.000070855 0.000108823 0.000010646 + 14 C : 0.000111907 0.000328313 -0.000590763 + 15 H : -0.000216638 0.000275769 0.000068627 + 16 H : 0.000096416 0.000079635 0.000181369 + 17 H : -0.000130662 0.000177029 -0.000138984 + 18 H : 0.000159103 0.000027796 0.000126512 + 19 H : 0.000192139 -0.000056033 -0.000002202 + 20 H : 0.000109131 0.000026541 0.000009859 + 21 H : -0.000029929 -0.000323730 -0.000056191 + 22 H : -0.000006145 -0.000431500 0.000290223 + 23 H : 0.000117253 0.000627179 0.000051009 + 24 H : -0.000081037 0.000127965 0.000382597 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000727031 0.0000753797 -0.0004222520 + +Norm of the Cartesian gradient ... 0.0083304187 +RMS gradient ... 0.0009817493 +MAX gradient ... 0.0036246078 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.815 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.457 sec ( 3.9%) +RI-J Coulomb gradient .... 2.507 sec ( 21.2%) +XC gradient .... 8.822 sec ( 74.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.142826121 Eh +Current gradient norm .... 0.008330419 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 .... 0.985581867 +Lowest eigenvalues of augmented Hessian: + -0.000301225 0.005326759 0.013966523 0.014312355 0.015755712 +Length of the computed step .... 0.171674464 +The final length of the internal step .... 0.171674464 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0157373723 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0193036885 RMS(Int)= 0.9953650780 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000155052 +Previously predicted energy change .... -0.000343125 +Actually observed energy change .... -0.000351455 +Ratio of predicted to observed change .... 1.024276022 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003514552 0.0000050000 NO + RMS gradient 0.0004755412 0.0001000000 NO + MAX gradient 0.0017951509 0.0003000000 NO + RMS step 0.0157373723 0.0020000000 NO + MAX step 0.0536800595 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.31 + Max(Dihed) 3.08 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,N 0) 1.4142 -0.000706 0.0015 1.4157 + 2. B(N 2,C 1) 1.3999 -0.000985 0.0012 1.4011 + 3. B(C 3,N 0) 1.4245 -0.000619 0.0013 1.4258 + 4. B(C 4,C 3) 1.4383 -0.000298 0.0006 1.4389 + 5. B(C 5,C 4) 1.3953 0.000079 0.0002 1.3955 + 6. B(C 5,N 2) 1.3760 -0.000589 0.0001 1.3761 + 7. B(N 6,C 4) 1.3892 0.000971 -0.0000 1.3892 + 8. B(C 7,N 6) 1.3650 -0.000783 0.0012 1.3662 + 9. B(N 8,C 7) 1.3347 -0.000234 0.0004 1.3351 + 10. B(N 8,C 5) 1.3614 0.000173 0.0008 1.3622 + 11. B(C 9,N 2) 1.4577 0.000035 0.0007 1.4584 + 12. B(O 10,C 1) 1.2261 0.000584 -0.0004 1.2258 + 13. B(O 11,C 3) 1.2335 0.000835 -0.0007 1.2328 + 14. B(C 12,N 6) 1.4525 -0.000378 0.0009 1.4535 + 15. B(C 13,N 0) 1.4621 0.000467 0.0008 1.4629 + 16. B(H 14,C 7) 1.0988 0.000193 -0.0004 1.0984 + 17. B(H 15,C 9) 1.1048 -0.000068 0.0001 1.1049 + 18. B(H 16,C 9) 1.1045 0.000082 -0.0003 1.1042 + 19. B(H 17,C 9) 1.1103 0.000145 -0.0006 1.1097 + 20. B(H 18,C 12) 1.1054 0.000036 -0.0001 1.1052 + 21. B(H 19,C 12) 1.1086 0.000035 -0.0003 1.1083 + 22. B(H 20,C 12) 1.1059 0.000071 -0.0003 1.1055 + 23. B(H 21,C 13) 1.1042 -0.000015 -0.0001 1.1041 + 24. B(H 22,C 13) 1.1101 0.000124 -0.0004 1.1097 + 25. B(H 23,C 13) 1.1039 0.000040 -0.0003 1.1036 + 26. A(C 3,N 0,C 13) 116.61 -0.001601 0.27 116.88 + 27. A(C 1,N 0,C 13) 115.52 -0.000195 -0.01 115.51 + 28. A(C 1,N 0,C 3) 127.84 0.001795 -0.16 127.68 + 29. A(N 0,C 1,N 2) 116.16 -0.001655 0.31 116.47 + 30. A(N 0,C 1,O 10) 121.99 0.000687 -0.12 121.86 + 31. A(N 2,C 1,O 10) 121.85 0.000966 -0.14 121.71 + 32. A(C 1,N 2,C 9) 118.37 -0.000921 0.29 118.66 + 33. A(C 1,N 2,C 5) 120.29 0.001221 -0.05 120.24 + 34. A(C 5,N 2,C 9) 121.15 -0.000317 0.21 121.37 + 35. A(N 0,C 3,C 4) 110.55 -0.000923 0.20 110.74 + 36. A(N 0,C 3,O 11) 122.41 0.000420 -0.06 122.34 + 37. A(C 4,C 3,O 11) 127.02 0.000471 -0.09 126.93 + 38. A(C 3,C 4,N 6) 131.24 0.000233 0.01 131.25 + 39. A(C 3,C 4,C 5) 123.79 0.000026 0.01 123.79 + 40. A(C 5,C 4,N 6) 104.97 -0.000259 -0.02 104.95 + 41. A(N 2,C 5,C 4) 121.27 -0.000481 0.03 121.30 + 42. A(C 4,C 5,N 8) 111.84 0.000293 -0.05 111.79 + 43. A(N 2,C 5,N 8) 126.90 0.000189 0.01 126.90 + 44. A(C 7,N 6,C 12) 128.11 0.000324 -0.02 128.09 + 45. A(C 4,N 6,C 12) 126.13 0.000101 -0.10 126.02 + 46. A(C 4,N 6,C 7) 105.72 -0.000430 0.12 105.84 + 47. A(N 8,C 7,H 14) 125.01 -0.000174 0.27 125.28 + 48. A(N 6,C 7,H 14) 121.17 -0.000785 -0.10 121.08 + 49. A(N 6,C 7,N 8) 113.81 0.000958 -0.17 113.64 + 50. A(C 5,N 8,C 7) 103.66 -0.000564 0.12 103.78 + 51. A(H 15,C 9,H 17) 108.10 -0.000022 -0.05 108.06 + 52. A(N 2,C 9,H 17) 111.04 -0.000062 -0.08 110.96 + 53. A(H 15,C 9,H 16) 111.29 0.000174 0.14 111.43 + 54. A(N 2,C 9,H 16) 108.04 -0.000260 0.06 108.09 + 55. A(H 16,C 9,H 17) 109.29 0.000218 -0.09 109.19 + 56. A(N 2,C 9,H 15) 109.10 -0.000047 0.02 109.12 + 57. A(H 19,C 12,H 20) 109.49 0.000248 -0.03 109.46 + 58. A(H 18,C 12,H 20) 110.25 0.000263 0.02 110.27 + 59. A(N 6,C 12,H 20) 108.86 -0.000420 0.07 108.93 + 60. A(H 18,C 12,H 19) 107.75 0.000035 -0.02 107.72 + 61. A(N 6,C 12,H 19) 110.81 0.000061 -0.04 110.78 + 62. A(N 6,C 12,H 18) 109.67 -0.000176 0.00 109.68 + 63. A(H 21,C 13,H 23) 112.20 0.000445 0.13 112.33 + 64. A(N 0,C 13,H 23) 107.68 -0.000100 -0.04 107.65 + 65. A(H 21,C 13,H 22) 108.10 -0.000068 -0.10 108.00 + 66. A(N 0,C 13,H 22) 111.14 0.000609 -0.19 110.95 + 67. A(H 22,C 13,H 23) 108.59 -0.000499 0.13 108.72 + 68. A(N 0,C 13,H 21) 109.15 -0.000367 0.07 109.22 + 69. D(N 2,C 1,N 0,C 13) -178.05 0.000279 -1.34 -179.39 + 70. D(O 10,C 1,N 0,C 3) -176.80 0.000256 -2.41 -179.21 + 71. D(O 10,C 1,N 0,C 13) 1.10 0.000159 -0.67 0.42 + 72. D(N 2,C 1,N 0,C 3) 4.05 0.000376 -3.08 0.97 + 73. D(C 5,N 2,C 1,O 10) 177.33 0.000067 1.45 178.78 + 74. D(C 5,N 2,C 1,N 0) -3.51 -0.000055 2.11 -1.40 + 75. D(C 9,N 2,C 1,N 0) -178.60 0.000182 -1.27 -179.87 + 76. D(C 9,N 2,C 1,O 10) 2.24 0.000304 -1.93 0.31 + 77. D(O 11,C 3,N 0,C 13) 1.38 0.000529 -1.70 -0.32 + 78. D(O 11,C 3,N 0,C 1) 179.26 0.000458 0.02 179.28 + 79. D(C 4,C 3,N 0,C 1) -2.50 -0.000561 2.62 0.12 + 80. D(C 4,C 3,N 0,C 13) 179.62 -0.000490 0.91 180.52 + 81. D(N 6,C 4,C 3,N 0) -178.85 0.000454 -1.16 -180.01 + 82. D(C 5,C 4,C 3,O 11) 178.70 -0.000673 1.44 180.13 + 83. D(C 5,C 4,C 3,N 0) 0.56 0.000407 -1.38 -0.81 + 84. D(N 6,C 4,C 3,O 11) -0.71 -0.000626 1.65 0.94 + 85. D(N 8,C 5,C 4,N 6) -0.28 -0.000285 0.52 0.24 + 86. D(N 8,C 5,C 4,C 3) -179.82 -0.000250 0.69 -179.13 + 87. D(N 2,C 5,C 4,C 3) -0.42 -0.000212 0.70 0.28 + 88. D(N 8,C 5,N 2,C 9) -3.78 -0.000174 2.38 -1.40 + 89. D(N 2,C 5,C 4,N 6) 179.12 -0.000247 0.53 179.66 + 90. D(N 8,C 5,N 2,C 1) -178.73 0.000097 -1.11 -179.84 + 91. D(C 4,C 5,N 2,C 9) 176.92 -0.000218 2.37 179.28 + 92. D(C 4,C 5,N 2,C 1) 1.97 0.000053 -1.12 0.85 + 93. D(C 12,N 6,C 4,C 5) 178.05 0.000166 -0.37 177.68 + 94. D(C 12,N 6,C 4,C 3) -2.46 0.000126 -0.56 -3.01 + 95. D(C 7,N 6,C 4,C 5) 0.35 0.000279 -0.55 -0.20 + 96. D(C 7,N 6,C 4,C 3) 179.84 0.000239 -0.73 179.11 + 97. D(H 14,C 7,N 6,C 4) 179.96 -0.000121 0.26 180.22 + 98. D(N 8,C 7,N 6,C 12) -177.97 -0.000080 0.19 -177.78 + 99. D(N 8,C 7,N 6,C 4) -0.32 -0.000204 0.36 0.03 + 100. D(H 14,C 7,N 6,C 12) 2.31 0.000003 0.10 2.41 + 101. D(C 5,N 8,C 7,H 14) 179.86 -0.000059 0.06 179.91 + 102. D(C 5,N 8,C 7,N 6) 0.15 0.000030 -0.02 0.13 + 103. D(C 7,N 8,C 5,C 4) 0.09 0.000165 -0.32 -0.23 + 104. D(C 7,N 8,C 5,N 2) -179.27 0.000129 -0.34 -179.61 + 105. D(H 17,C 9,N 2,C 1) 77.92 -0.000055 0.83 78.75 + 106. D(H 16,C 9,N 2,C 5) 22.70 0.000173 -2.65 20.06 + 107. D(H 16,C 9,N 2,C 1) -162.25 0.000012 0.70 -161.55 + 108. D(H 15,C 9,N 2,C 5) 143.83 0.000200 -2.43 141.39 + 109. D(H 15,C 9,N 2,C 1) -41.13 0.000039 0.92 -40.21 + 110. D(H 20,C 12,N 6,C 4) 166.73 0.000011 0.06 166.78 + 111. D(H 19,C 12,N 6,C 7) 104.39 -0.000071 0.24 104.62 + 112. D(H 19,C 12,N 6,C 4) -72.81 0.000086 0.04 -72.76 + 113. D(H 18,C 12,N 6,C 7) -136.79 -0.000101 0.19 -136.60 + 114. D(H 18,C 12,N 6,C 4) 46.02 0.000056 -0.01 46.01 + 115. D(H 23,C 13,N 0,C 1) 160.15 0.000040 1.09 161.24 + 116. D(H 22,C 13,N 0,C 3) 97.12 -0.000291 2.60 99.72 + 117. D(H 22,C 13,N 0,C 1) -81.03 -0.000277 1.11 -79.92 + 118. D(H 21,C 13,N 0,C 3) -143.75 -0.000235 2.41 -141.34 + 119. D(H 21,C 13,N 0,C 1) 38.11 -0.000221 0.92 39.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.492 %) +Internal coordinates : 0.000 s ( 0.615 %) +B/P matrices and projection : 0.004 s (56.420 %) +Hessian update/contruction : 0.000 s ( 6.551 %) +Making the step : 0.001 s (19.622 %) +Converting the step to Cartesian: 0.000 s ( 2.307 %) +Storing new data : 0.000 s ( 0.723 %) +Checking convergence : 0.000 s ( 0.953 %) +Final printing : 0.001 s (12.302 %) +Total time : 0.007 s + +Time for energy+gradient : 31.876 s +Time for complete geometry iter : 31.912 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.534797 0.651679 -0.098520 + C 1.707141 -0.751397 -0.172070 + N 0.541688 -1.526888 -0.111477 + C 0.313128 1.371267 0.049030 + C -0.803489 0.466879 0.123500 + C -0.684673 -0.921365 0.042477 + N -2.165186 0.702512 0.265306 + C -2.759382 -0.527626 0.256139 + N -1.896860 -1.537799 0.121343 + C 0.665772 -2.978329 -0.180165 + O 2.815619 -1.262054 -0.285995 + O 0.275849 2.601665 0.115662 + C -2.794619 2.001144 0.438234 + C 2.763136 1.442355 -0.176758 + H -3.848796 -0.631781 0.350262 + H 1.435513 -3.240737 -0.928080 + H -0.320038 -3.394266 -0.452893 + H 0.980286 -3.396651 0.798337 + H -2.373157 2.718793 -0.289023 + H -2.602539 2.398896 1.454765 + H -3.884200 1.894910 0.284074 + H 3.443291 0.985053 -0.916598 + H 3.285058 1.462601 0.802329 + H 2.480264 2.473841 -0.448577 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.900346 1.231495 -0.186176 + 1 C 6.0000 0 12.011 3.226028 -1.419935 -0.325165 + 2 N 7.0000 0 14.007 1.023642 -2.885401 -0.210661 + 3 C 6.0000 0 12.011 0.591725 2.591319 0.092654 + 4 C 6.0000 0 12.011 -1.518374 0.882274 0.233381 + 5 C 6.0000 0 12.011 -1.293845 -1.741128 0.080270 + 6 N 7.0000 0 14.007 -4.091608 1.327555 0.501356 + 7 C 6.0000 0 12.011 -5.214477 -0.997068 0.484032 + 8 N 7.0000 0 14.007 -3.584547 -2.906018 0.229304 + 9 C 6.0000 0 12.011 1.258127 -5.628225 -0.340463 + 10 O 8.0000 0 15.999 5.320748 -2.384937 -0.540453 + 11 O 8.0000 0 15.999 0.521280 4.916433 0.218570 + 12 C 6.0000 0 12.011 -5.281064 3.781614 0.828141 + 13 C 6.0000 0 12.011 5.221569 2.725655 -0.334025 + 14 H 1.0000 0 1.008 -7.273171 -1.193894 0.661899 + 15 H 1.0000 0 1.008 2.712726 -6.124105 -1.753817 + 16 H 1.0000 0 1.008 -0.604785 -6.414234 -0.855844 + 17 H 1.0000 0 1.008 1.852472 -6.418740 1.508639 + 18 H 1.0000 0 1.008 -4.484616 5.137774 -0.546175 + 19 H 1.0000 0 1.008 -4.918086 4.533256 2.749107 + 20 H 1.0000 0 1.008 -7.340074 3.580860 0.536822 + 21 H 1.0000 0 1.008 6.506876 1.861480 -1.732119 + 22 H 1.0000 0 1.008 6.207860 2.763916 1.516182 + 23 H 1.0000 0 1.008 4.687020 4.674882 -0.847687 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415533395067 0.00000000 0.00000000 + N 2 1 0 1.401191598344 116.42753447 0.00000000 + C 1 2 3 1.425501557735 127.59489105 0.95075137 + C 4 1 2 1.438851705325 110.68002462 0.12264407 + C 3 2 1 1.376343669460 120.16331345 358.57572075 + N 5 4 1 1.389190550246 131.25092835 180.04128869 + C 7 5 4 1.366159354811 105.83787618 179.12126835 + N 8 7 5 1.335126915946 113.63924303 0.04254563 + C 3 2 1 1.458353162040 118.55618602 180.13560835 + O 2 1 3 1.225754174868 121.86178883 179.82594483 + O 4 1 2 1.232764404357 122.36680060 179.27933795 + C 7 5 4 1.453456189637 126.02825911 356.99027127 + C 1 2 3 1.462909547816 115.51307769 180.57231123 + H 8 7 5 1.098421527409 121.07634075 180.22575043 + H 10 3 2 1.104869000181 109.11929735 319.79927794 + H 10 3 2 1.104177118849 108.09409763 198.46410642 + H 10 3 2 1.109675141968 110.96353589 78.75128058 + H 13 7 5 1.105238959104 109.67733321 46.01155309 + H 13 7 5 1.108348900711 110.77579302 287.23324348 + H 13 7 5 1.105548681486 108.92671836 166.78224949 + H 14 1 2 1.104127702989 109.22136380 39.01275883 + H 14 1 2 1.109696060008 110.95218507 280.06914786 + H 14 1 2 1.103569450339 107.64554636 161.23352955 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.674970450097 0.00000000 0.00000000 + N 2 1 0 2.647868382022 116.42753447 0.00000000 + C 1 2 3 2.693807547597 127.59489105 0.95075137 + C 4 1 2 2.719035670390 110.68002462 0.12264407 + C 3 2 1 2.600912601435 120.16331345 358.57572075 + N 5 4 1 2.625189687796 131.25092835 180.04128869 + C 7 5 4 2.581667035887 105.83787618 179.12126835 + N 8 7 5 2.523024225164 113.63924303 0.04254563 + C 3 2 1 2.755888082794 118.55618602 180.13560835 + O 2 1 3 2.316339698012 121.86178883 179.82594483 + O 4 1 2 2.329587111881 122.36680060 179.27933795 + C 7 5 4 2.746634146067 126.02825911 356.99027127 + C 1 2 3 2.764498404072 115.51307769 180.57231123 + H 8 7 5 2.075715866406 121.07634075 180.22575043 + H 10 3 2 2.087899824201 109.11929735 319.79927794 + H 10 3 2 2.086592357968 108.09409763 198.46410642 + H 10 3 2 2.096982115940 110.96353589 78.75128058 + H 13 7 5 2.088598945246 109.67733321 46.01155309 + H 13 7 5 2.094475883177 110.77579302 287.23324348 + H 13 7 5 2.089184235727 108.92671836 166.78224949 + H 14 1 2 2.086498975526 109.22136380 39.01275883 + H 14 1 2 2.097021645306 110.95218507 280.06914786 + H 14 1 2 2.085444030902 107.64554636 161.23352955 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5618 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14123 + la=0 lb=0: 1683 shell pairs + la=1 lb=0: 2036 shell pairs + la=1 lb=1: 646 shell pairs + la=2 lb=0: 716 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.00 + MB left = 4085.00 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.060397266344 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.103e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116125 +Total number of batches ... 1826 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.7 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1124323601322885 0.00e+00 1.82e-04 5.79e-03 9.82e-03 0.700 1.9 + 2 -679.1127481714845544 -3.16e-04 1.68e-04 5.08e-03 7.60e-03 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -679.1129907609756629 -2.43e-04 1.30e-04 3.76e-03 5.52e-03 0.700 1.5 + 4 -679.1131623555309034 -1.72e-04 3.18e-04 8.94e-03 3.91e-03 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1135630150163252 -4.01e-04 9.31e-06 2.26e-04 1.50e-04 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -679.1135632013110808 -1.86e-07 1.53e-05 6.07e-04 6.39e-05 2.0 + 7 -679.1135624803753217 7.21e-07 1.05e-05 5.02e-04 1.88e-04 1.4 + 8 -679.1135633664534907 -8.86e-07 3.42e-06 1.02e-04 1.77e-05 1.4 + 9 -679.1135633227218023 4.37e-08 2.22e-06 7.89e-05 4.86e-05 1.4 + 10 -679.1135633738208526 -5.11e-08 1.12e-06 2.97e-05 3.51e-06 1.3 + 11 -679.1135633765518378 -2.73e-09 6.02e-07 2.09e-05 6.83e-06 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11356337646134 Eh -18479.61955 eV + +Components: +Nuclear Repulsion : 924.06039726634435 Eh 25144.96175 eV +Electronic Energy : -1603.17396064280570 Eh -43624.58130 eV +One Electron Energy: -2757.89925847153791 Eh -75046.25410 eV +Two Electron Energy: 1154.72529782873221 Eh 31421.67280 eV + +Virial components: +Potential Energy : -1351.62959820645960 Eh -36779.71121 eV +Kinetic Energy : 672.51603482999826 Eh 18300.09167 eV +Virial Ratio : 2.00981021745917 + +DFT components: +N(Alpha) : 51.000019949825 electrons +N(Beta) : 51.000019949825 electrons +N(Total) : 102.000039899650 electrons +E(X) : -87.619386805469 Eh +E(C) : -3.472044746485 Eh +E(XC) : -91.091431551954 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.7310e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0942e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.0156e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5012e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.8297e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0955e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029368592 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.142931968584 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000361592 0.000233496 -0.000024814 + 2 C : 0.000366898 -0.000155941 -0.000043592 + 3 N : 0.000148893 -0.000424284 -0.000037521 + 4 C : 0.000166109 0.000405979 -0.000004360 + 5 C : -0.000379494 0.000010275 0.000033583 + 6 C : -0.000591626 -0.000103728 0.000047637 + 7 N : -0.000354591 0.000000282 0.000032563 + 8 C : -0.000005257 -0.000113942 -0.000006545 + 9 N : -0.000412444 -0.000313694 0.000016091 + 10 C : 0.000108709 -0.000557342 -0.000036169 + 11 O : 0.000441197 -0.000201937 -0.000056407 + 12 O : 0.000134580 0.000528163 -0.000000524 + 13 C : -0.000410150 0.000382079 0.000070801 + 14 C : 0.000435868 0.000285807 -0.000028800 + 15 H : -0.000095167 -0.000055839 0.000004992 + 16 H : 0.000031143 -0.000102518 -0.000023629 + 17 H : 0.000014937 -0.000128506 -0.000018821 + 18 H : 0.000030628 -0.000127017 0.000027718 + 19 H : -0.000088394 0.000099026 -0.000006448 + 20 H : -0.000093697 0.000093309 0.000053143 + 21 H : -0.000079301 0.000077089 0.000007093 + 22 H : 0.000095954 0.000038145 -0.000023959 + 23 H : 0.000106007 0.000058352 0.000028513 + 24 H : 0.000067605 0.000072746 -0.000010546 + +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 ... 0.0018046890 +RMS gradient ... 0.0002126846 +MAX gradient ... 0.0005916259 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.001488366 -0.001305057 0.000955303 + 2 C : 0.001086681 -0.000846517 -0.000875257 + 3 N : -0.000267280 0.001601803 0.000688746 + 4 C : 0.000050604 0.001114677 -0.002404780 + 5 C : 0.001470864 0.000508271 -0.000143247 + 6 C : 0.000829918 -0.000600001 0.000338483 + 7 N : -0.001663904 -0.000275587 0.000618883 + 8 C : -0.000146305 -0.000734459 -0.000113674 + 9 N : -0.000727250 -0.000454046 -0.000186659 + 10 C : -0.000329133 -0.001028676 -0.000469839 + 11 O : -0.000035990 0.000126264 0.000111674 + 12 O : 0.000161350 -0.000252514 0.001066908 + 13 C : -0.000279209 0.000527416 0.000129096 + 14 C : 0.000924490 0.000968446 -0.000899244 + 15 H : -0.000078933 0.000624039 -0.000023261 + 16 H : 0.000136093 0.000162839 0.000295301 + 17 H : 0.000066881 0.000066967 0.000104415 + 18 H : -0.000012793 0.000125920 -0.000113235 + 19 H : 0.000191541 -0.000118791 0.000083884 + 20 H : 0.000061785 0.000000796 -0.000138009 + 21 H : 0.000136817 -0.000189394 0.000039222 + 22 H : -0.000053263 -0.000545471 0.000540597 + 23 H : 0.000002084 0.000537862 -0.000147354 + 24 H : -0.000036682 -0.000014785 0.000542049 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001173355 0.0000715547 -0.0004027969 + +Norm of the Cartesian gradient ... 0.0057743423 +RMS gradient ... 0.0006805128 +MAX gradient ... 0.0024047801 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.778 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.465 sec ( 3.9%) +RI-J Coulomb gradient .... 2.524 sec ( 21.4%) +XC gradient .... 8.760 sec ( 74.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.142931969 Eh +Current gradient norm .... 0.005774342 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 .... 0.998899497 +Lowest eigenvalues of augmented Hessian: + -0.000087665 0.005122328 0.014011825 0.014364136 0.015756346 +Length of the computed step .... 0.046953651 +The final length of the internal step .... 0.046953651 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0043042341 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0078779418 RMS(Int)= 0.5747735526 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000043929 +Previously predicted energy change .... -0.000155052 +Actually observed energy change .... -0.000105848 +Ratio of predicted to observed change .... 0.682660619 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001058476 0.0000050000 NO + RMS gradient 0.0003349287 0.0001000000 NO + MAX gradient 0.0013910942 0.0003000000 NO + RMS step 0.0043042341 0.0020000000 NO + MAX step 0.0169502037 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0014 Max(Angles) 0.18 + Max(Dihed) 0.97 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,N 0) 1.4155 0.000346 -0.0001 1.4155 + 2. B(N 2,C 1) 1.4012 0.000212 0.0002 1.4014 + 3. B(C 3,N 0) 1.4255 0.000125 0.0001 1.4256 + 4. B(C 4,C 3) 1.4389 0.000249 -0.0001 1.4387 + 5. B(C 5,C 4) 1.3957 0.000488 -0.0004 1.3953 + 6. B(C 5,N 2) 1.3763 -0.000099 0.0004 1.3767 + 7. B(N 6,C 4) 1.3892 0.001391 -0.0012 1.3879 + 8. B(C 7,N 6) 1.3662 0.000086 0.0002 1.3663 + 9. B(N 8,C 7) 1.3351 0.000293 -0.0000 1.3351 + 10. B(N 8,C 5) 1.3622 0.001161 -0.0008 1.3614 + 11. B(C 9,N 2) 1.4584 0.000665 -0.0007 1.4577 + 12. B(O 10,C 1) 1.2258 -0.000096 -0.0000 1.2257 + 13. B(O 11,C 3) 1.2328 -0.000199 -0.0000 1.2327 + 14. B(C 12,N 6) 1.4535 0.000156 -0.0001 1.4534 + 15. B(C 13,N 0) 1.4629 0.001213 -0.0014 1.4615 + 16. B(H 14,C 7) 1.0984 0.000017 -0.0001 1.0983 + 17. B(H 15,C 9) 1.1049 -0.000141 0.0002 1.1050 + 18. B(H 16,C 9) 1.1042 -0.000113 0.0001 1.1043 + 19. B(H 17,C 9) 1.1097 -0.000152 0.0001 1.1098 + 20. B(H 18,C 12) 1.1052 -0.000062 0.0000 1.1053 + 21. B(H 19,C 12) 1.1083 -0.000117 0.0001 1.1085 + 22. B(H 20,C 12) 1.1055 -0.000120 0.0001 1.1057 + 23. B(H 21,C 13) 1.1041 -0.000172 0.0002 1.1043 + 24. B(H 22,C 13) 1.1097 -0.000118 0.0001 1.1098 + 25. B(H 23,C 13) 1.1036 -0.000135 0.0002 1.1037 + 26. A(C 3,N 0,C 13) 116.89 -0.000679 0.13 117.02 + 27. A(C 1,N 0,C 13) 115.51 0.000100 -0.00 115.51 + 28. A(C 1,N 0,C 3) 127.59 0.000580 -0.15 127.45 + 29. A(N 0,C 1,N 2) 116.43 -0.000672 0.13 116.56 + 30. A(N 0,C 1,O 10) 121.86 0.000216 -0.05 121.81 + 31. A(N 2,C 1,O 10) 121.71 0.000456 -0.09 121.62 + 32. A(C 1,N 2,C 9) 118.56 -0.000188 0.06 118.62 + 33. A(C 1,N 2,C 5) 120.16 0.000530 -0.10 120.06 + 34. A(C 5,N 2,C 9) 121.26 -0.000342 0.06 121.32 + 35. A(N 0,C 3,C 4) 110.68 -0.000285 0.06 110.74 + 36. A(N 0,C 3,O 11) 122.37 0.000083 -0.03 122.33 + 37. A(C 4,C 3,O 11) 126.95 0.000189 -0.04 126.91 + 38. A(C 3,C 4,N 6) 131.25 0.000293 -0.04 131.22 + 39. A(C 3,C 4,C 5) 123.79 0.000044 -0.01 123.78 + 40. A(C 5,C 4,N 6) 104.96 -0.000335 0.04 105.00 + 41. A(N 2,C 5,C 4) 121.33 -0.000198 0.04 121.37 + 42. A(C 4,C 5,N 8) 111.78 -0.000024 -0.02 111.76 + 43. A(N 2,C 5,N 8) 126.89 0.000222 -0.02 126.87 + 44. A(C 7,N 6,C 12) 128.09 0.000123 -0.04 128.06 + 45. A(C 4,N 6,C 12) 126.03 -0.000349 0.04 126.07 + 46. A(C 4,N 6,C 7) 105.84 0.000230 -0.01 105.83 + 47. A(N 8,C 7,H 14) 125.28 0.000621 -0.09 125.19 + 48. A(N 6,C 7,H 14) 121.08 -0.000671 0.14 121.21 + 49. A(N 6,C 7,N 8) 113.64 0.000050 -0.04 113.60 + 50. A(C 5,N 8,C 7) 103.79 0.000078 0.02 103.81 + 51. A(H 15,C 9,H 17) 108.05 -0.000027 0.03 108.09 + 52. A(N 2,C 9,H 17) 110.96 -0.000141 0.04 111.01 + 53. A(H 15,C 9,H 16) 111.43 0.000222 -0.08 111.34 + 54. A(N 2,C 9,H 16) 108.09 0.000068 -0.01 108.09 + 55. A(H 16,C 9,H 17) 109.20 0.000047 -0.01 109.19 + 56. A(N 2,C 9,H 15) 109.12 -0.000170 0.03 109.15 + 57. A(H 19,C 12,H 20) 109.46 0.000103 -0.04 109.43 + 58. A(H 18,C 12,H 20) 110.27 0.000280 -0.06 110.21 + 59. A(N 6,C 12,H 20) 108.93 -0.000219 0.04 108.97 + 60. A(H 18,C 12,H 19) 107.72 0.000005 0.01 107.73 + 61. A(N 6,C 12,H 19) 110.78 0.000048 -0.00 110.77 + 62. A(N 6,C 12,H 18) 109.68 -0.000210 0.04 109.72 + 63. A(H 21,C 13,H 23) 112.33 0.000631 -0.18 112.15 + 64. A(N 0,C 13,H 23) 107.65 -0.000006 0.01 107.65 + 65. A(H 21,C 13,H 22) 108.00 -0.000113 0.04 108.04 + 66. A(N 0,C 13,H 22) 110.95 0.000465 -0.06 110.89 + 67. A(H 22,C 13,H 23) 108.71 -0.000525 0.13 108.84 + 68. A(N 0,C 13,H 21) 109.22 -0.000434 0.07 109.29 + 69. D(N 2,C 1,N 0,C 13) -179.43 -0.000140 0.17 -179.26 + 70. D(O 10,C 1,N 0,C 3) -179.22 -0.000098 0.09 -179.13 + 71. D(O 10,C 1,N 0,C 13) 0.40 0.000011 -0.07 0.33 + 72. D(N 2,C 1,N 0,C 3) 0.95 -0.000249 0.33 1.28 + 73. D(C 5,N 2,C 1,O 10) 178.75 -0.000136 0.13 178.88 + 74. D(C 5,N 2,C 1,N 0) -1.42 0.000015 -0.10 -1.53 + 75. D(C 9,N 2,C 1,N 0) -179.86 -0.000002 -0.03 -179.89 + 76. D(C 9,N 2,C 1,O 10) 0.31 -0.000153 0.20 0.51 + 77. D(O 11,C 3,N 0,C 13) -0.34 -0.000585 0.75 0.41 + 78. D(O 11,C 3,N 0,C 1) 179.28 -0.000472 0.57 179.85 + 79. D(C 4,C 3,N 0,C 1) 0.12 0.000365 -0.38 -0.25 + 80. D(C 4,C 3,N 0,C 13) -179.49 0.000252 -0.20 -179.69 + 81. D(N 6,C 4,C 3,N 0) -179.96 -0.000447 0.53 -179.43 + 82. D(C 5,C 4,C 3,O 11) -179.88 0.000593 -0.76 -180.64 + 83. D(C 5,C 4,C 3,N 0) -0.77 -0.000294 0.26 -0.51 + 84. D(N 6,C 4,C 3,O 11) 0.93 0.000439 -0.49 0.44 + 85. D(N 8,C 5,C 4,N 6) 0.27 0.000267 -0.28 -0.01 + 86. D(N 8,C 5,C 4,C 3) -179.10 0.000143 -0.07 -179.17 + 87. D(N 2,C 5,C 4,C 3) 0.32 0.000120 -0.07 0.25 + 88. D(N 8,C 5,N 2,C 9) -1.41 0.000039 -0.11 -1.52 + 89. D(N 2,C 5,C 4,N 6) 179.69 0.000244 -0.28 179.41 + 90. D(N 8,C 5,N 2,C 1) -179.80 0.000018 -0.03 -179.83 + 91. D(C 4,C 5,N 2,C 9) 179.27 0.000067 -0.11 179.16 + 92. D(C 4,C 5,N 2,C 1) 0.87 0.000046 -0.03 0.85 + 93. D(C 12,N 6,C 4,C 5) 177.69 -0.000133 0.13 177.82 + 94. D(C 12,N 6,C 4,C 3) -3.01 0.000001 -0.10 -3.11 + 95. D(C 7,N 6,C 4,C 5) -0.18 -0.000239 0.24 0.06 + 96. D(C 7,N 6,C 4,C 3) 179.12 -0.000105 0.00 179.13 + 97. D(H 14,C 7,N 6,C 4) -179.77 0.000125 -0.15 -179.92 + 98. D(N 8,C 7,N 6,C 12) -177.77 0.000050 -0.02 -177.79 + 99. D(N 8,C 7,N 6,C 4) 0.04 0.000145 -0.12 -0.08 + 100. D(H 14,C 7,N 6,C 12) 2.42 0.000029 -0.05 2.37 + 101. D(C 5,N 8,C 7,H 14) 179.92 0.000037 -0.02 179.90 + 102. D(C 5,N 8,C 7,N 6) 0.12 0.000018 -0.05 0.06 + 103. D(C 7,N 8,C 5,C 4) -0.24 -0.000180 0.21 -0.03 + 104. D(C 7,N 8,C 5,N 2) -179.62 -0.000153 0.21 -179.41 + 105. D(H 17,C 9,N 2,C 1) 78.75 -0.000005 -0.31 78.44 + 106. D(H 16,C 9,N 2,C 5) 20.04 -0.000021 -0.20 19.84 + 107. D(H 16,C 9,N 2,C 1) -161.54 0.000011 -0.31 -161.84 + 108. D(H 15,C 9,N 2,C 5) 141.38 0.000189 -0.29 141.09 + 109. D(H 15,C 9,N 2,C 1) -40.20 0.000221 -0.40 -40.60 + 110. D(H 20,C 12,N 6,C 4) 166.78 -0.000030 0.05 166.83 + 111. D(H 19,C 12,N 6,C 7) 104.63 0.000116 -0.09 104.54 + 112. D(H 19,C 12,N 6,C 4) -72.77 -0.000012 0.03 -72.73 + 113. D(H 18,C 12,N 6,C 7) -136.59 0.000020 -0.05 -136.64 + 114. D(H 18,C 12,N 6,C 4) 46.01 -0.000108 0.07 46.08 + 115. D(H 23,C 13,N 0,C 1) 161.23 0.000097 0.79 162.02 + 116. D(H 22,C 13,N 0,C 3) 99.73 -0.000176 0.75 100.48 + 117. D(H 22,C 13,N 0,C 1) -79.93 -0.000278 0.92 -79.01 + 118. D(H 21,C 13,N 0,C 3) -141.32 -0.000306 0.80 -140.52 + 119. D(H 21,C 13,N 0,C 1) 39.01 -0.000408 0.97 39.98 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.760 %) +Internal coordinates : 0.000 s ( 0.916 %) +B/P matrices and projection : 0.002 s (36.536 %) +Hessian update/contruction : 0.000 s ( 9.587 %) +Making the step : 0.001 s (28.782 %) +Converting the step to Cartesian: 0.000 s ( 3.285 %) +Storing new data : 0.000 s ( 1.006 %) +Checking convergence : 0.000 s ( 1.363 %) +Final printing : 0.001 s (17.765 %) +Total time : 0.004 s + +Time for energy+gradient : 31.598 s +Time for complete geometry iter : 31.632 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535340 0.652952 -0.096093 + C 1.706274 -0.750234 -0.169658 + N 0.541708 -1.527430 -0.110040 + C 0.313215 1.370703 0.057393 + C -0.803486 0.466382 0.128997 + C -0.684575 -0.921303 0.045398 + N -2.164387 0.702799 0.264851 + C -2.759177 -0.527229 0.255481 + N -1.896136 -1.537237 0.123312 + C 0.666351 -2.978143 -0.179184 + O 2.814410 -1.260806 -0.287125 + O 0.273921 2.601548 0.113422 + C -2.794467 2.001410 0.435008 + C 2.763087 1.441719 -0.177010 + H -3.848480 -0.633420 0.347699 + H 1.431614 -3.240674 -0.931880 + H -0.320591 -3.394699 -0.447246 + H 0.985946 -3.396978 0.797591 + H -2.371228 2.719290 -0.291056 + H -2.606246 2.399439 1.452272 + H -3.883691 1.895903 0.277123 + H 3.435012 0.994397 -0.930630 + H 3.294681 1.447460 0.797149 + H 2.479506 2.476850 -0.434473 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.901371 1.233901 -0.181590 + 1 C 6.0000 0 12.011 3.224390 -1.417737 -0.320606 + 2 N 7.0000 0 14.007 1.023680 -2.886424 -0.207945 + 3 C 6.0000 0 12.011 0.591891 2.590254 0.108458 + 4 C 6.0000 0 12.011 -1.518368 0.881334 0.243768 + 5 C 6.0000 0 12.011 -1.293660 -1.741011 0.085790 + 6 N 7.0000 0 14.007 -4.090099 1.328098 0.500495 + 7 C 6.0000 0 12.011 -5.214089 -0.996319 0.482789 + 8 N 7.0000 0 14.007 -3.583178 -2.904957 0.233025 + 9 C 6.0000 0 12.011 1.259220 -5.627875 -0.338608 + 10 O 8.0000 0 15.999 5.318464 -2.382579 -0.542587 + 11 O 8.0000 0 15.999 0.517635 4.916214 0.214336 + 12 C 6.0000 0 12.011 -5.280777 3.782118 0.822046 + 13 C 6.0000 0 12.011 5.221478 2.724454 -0.334500 + 14 H 1.0000 0 1.008 -7.272573 -1.196991 0.657056 + 15 H 1.0000 0 1.008 2.705358 -6.123987 -1.760999 + 16 H 1.0000 0 1.008 -0.605829 -6.415052 -0.845172 + 17 H 1.0000 0 1.008 1.863169 -6.419357 1.507228 + 18 H 1.0000 0 1.008 -4.480972 5.138713 -0.550016 + 19 H 1.0000 0 1.008 -4.925092 4.534283 2.744397 + 20 H 1.0000 0 1.008 -7.339112 3.582738 0.523687 + 21 H 1.0000 0 1.008 6.491233 1.879139 -1.758637 + 22 H 1.0000 0 1.008 6.226045 2.735302 1.506393 + 23 H 1.0000 0 1.008 4.685588 4.680568 -0.821034 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415472379682 0.00000000 0.00000000 + N 2 1 0 1.401357039514 116.56558059 0.00000000 + C 1 2 3 1.425592123854 127.46138391 1.28201842 + C 4 1 2 1.438730385559 110.74980968 359.73520981 + C 3 2 1 1.376706522252 120.05646877 358.47654689 + N 5 4 1 1.387949121639 131.21230594 180.56180655 + C 7 5 4 1.366321052634 105.83231660 179.11782154 + N 8 7 5 1.335074623017 113.59847222 359.92216953 + C 3 2 1 1.457698660716 118.61153431 180.12311051 + O 2 1 3 1.225744361053 121.80839326 179.59810059 + O 4 1 2 1.232745943890 122.33839010 179.84704929 + C 7 5 4 1.453390770256 126.06703360 356.88849634 + C 1 2 3 1.461527861896 115.51070678 180.72493944 + H 8 7 5 1.098344892309 121.21166927 180.07834859 + H 10 3 2 1.105035213207 109.14522616 319.40931942 + H 10 3 2 1.104277905188 108.08974711 198.16306175 + H 10 3 2 1.109798119087 111.00589653 78.44053734 + H 13 7 5 1.105283151735 109.71949306 46.08466496 + H 13 7 5 1.108458775408 110.77335748 287.26497202 + H 13 7 5 1.105652602437 108.97172242 166.83003169 + H 14 1 2 1.104320765805 109.28698381 39.98015853 + H 14 1 2 1.109779034169 110.89042154 280.98505129 + H 14 1 2 1.103721973720 107.65161158 162.02231877 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.674855147728 0.00000000 0.00000000 + N 2 1 0 2.648181020525 116.56558059 0.00000000 + C 1 2 3 2.693978692759 127.46138391 1.28201842 + C 4 1 2 2.718806409258 110.74980968 359.73520981 + C 3 2 1 2.601598293840 120.05646877 358.47654689 + N 5 4 1 2.622843727713 131.21230594 180.56180655 + C 7 5 4 2.581972600490 105.83231660 179.11782154 + N 8 7 5 2.522925405850 113.59847222 359.92216953 + C 3 2 1 2.754651254537 118.61153431 180.12311051 + O 2 1 3 2.316321152589 121.80839326 179.59810059 + O 4 1 2 2.329552226655 122.33839010 179.84704929 + C 7 5 4 2.746510521353 126.06703360 356.88849634 + C 1 2 3 2.761887396078 115.51070678 180.72493944 + H 8 7 5 2.075571047056 121.21166927 180.07834859 + H 10 3 2 2.088213921300 109.14522616 319.40931942 + H 10 3 2 2.086782816546 108.08974711 198.16306175 + H 10 3 2 2.097214509015 111.00589653 78.44053734 + H 13 7 5 2.088682457217 109.71949306 46.08466496 + H 13 7 5 2.094683516264 110.77335748 287.26497202 + H 13 7 5 2.089380617864 108.97172242 166.83003169 + H 14 1 2 2.086863811374 109.28698381 39.98015853 + H 14 1 2 2.097178443747 110.89042154 280.98505129 + H 14 1 2 2.085732258322 107.65161158 162.02231877 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5619 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14125 + la=0 lb=0: 1684 shell pairs + la=1 lb=0: 2035 shell pairs + la=1 lb=1: 646 shell pairs + la=2 lb=0: 717 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.00 + MB left = 4085.00 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.191864365818 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.097e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116130 +Total number of batches ... 1827 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1134784397495423 0.00e+00 5.61e-05 2.01e-03 4.09e-03 0.700 1.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -679.1135187566214881 -4.03e-05 1.74e-04 6.23e-03 3.14e-03 1.5 + *** Restarting incremental Fock matrix formation *** + 3 -679.1136211475240998 -1.02e-04 2.84e-05 7.04e-04 1.12e-04 1.9 + 4 -679.1136217002135709 -5.53e-07 1.94e-05 7.03e-04 1.87e-04 1.4 + 5 -679.1136216624424833 3.78e-08 1.70e-05 4.64e-04 1.39e-04 1.4 + 6 -679.1136223830401377 -7.21e-07 7.86e-06 2.33e-04 3.80e-05 1.4 + 7 -679.1136222464394905 1.37e-07 6.74e-06 1.99e-04 9.15e-05 1.4 + 8 -679.1136224695767396 -2.23e-07 4.93e-06 1.13e-04 3.69e-05 1.4 + 9 -679.1136224080562442 6.15e-08 3.43e-06 9.20e-05 6.70e-05 1.4 + 10 -679.1136224970759940 -8.90e-08 1.24e-06 4.81e-05 9.69e-06 1.4 + 11 -679.1136224875922380 9.48e-09 7.63e-07 3.49e-05 1.74e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11362249938793 Eh -18479.62115 eV + +Components: +Nuclear Repulsion : 924.19186436581799 Eh 25148.53916 eV +Electronic Energy : -1603.30548686520592 Eh -43628.16031 eV +One Electron Energy: -2758.16081372249027 Eh -75053.37138 eV +Two Electron Energy: 1154.85532685728435 Eh 31425.21107 eV + +Virial components: +Potential Energy : -1351.63569414171843 Eh -36779.87709 eV +Kinetic Energy : 672.52207164233039 Eh 18300.25594 eV +Virial Ratio : 2.00980124093319 + +DFT components: +N(Alpha) : 51.000019121101 electrons +N(Beta) : 51.000019121101 electrons +N(Total) : 102.000038242202 electrons +E(X) : -87.620905488877 Eh +E(C) : -3.472179769477 Eh +E(XC) : -91.093085258354 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.4838e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4938e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.6314e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1423e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7439e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.1083e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 17 sec +Finished LeanSCF after 17.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029372447 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.142994945965 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000361912 0.000233760 -0.000024502 + 2 C : 0.000366326 -0.000155465 -0.000043134 + 3 N : 0.000148766 -0.000424637 -0.000037530 + 4 C : 0.000165871 0.000405663 -0.000001869 + 5 C : -0.000384056 0.000007344 0.000034669 + 6 C : -0.000599514 -0.000100585 0.000048541 + 7 N : -0.000353131 -0.000001337 0.000032290 + 8 C : 0.000005803 -0.000113377 -0.000006946 + 9 N : -0.000412055 -0.000312852 0.000016444 + 10 C : 0.000108747 -0.000557462 -0.000036396 + 11 O : 0.000441021 -0.000201641 -0.000056976 + 12 O : 0.000134133 0.000528402 -0.000000948 + 13 C : -0.000410138 0.000382090 0.000069752 + 14 C : 0.000436263 0.000285573 -0.000029226 + 15 H : -0.000094950 -0.000055903 0.000004811 + 16 H : 0.000031090 -0.000102639 -0.000023826 + 17 H : 0.000015009 -0.000128492 -0.000018706 + 18 H : 0.000030679 -0.000126906 0.000027521 + 19 H : -0.000088260 0.000099020 -0.000006710 + 20 H : -0.000093789 0.000093347 0.000052844 + 21 H : -0.000079391 0.000077134 0.000006764 + 22 H : 0.000096090 0.000038522 -0.000024597 + 23 H : 0.000106056 0.000057781 0.000028055 + 24 H : 0.000067519 0.000072660 -0.000010324 + +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 ... 0.0018074775 +RMS gradient ... 0.0002130133 +MAX gradient ... 0.0005995142 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000314673 -0.000458412 0.000253911 + 2 C : 0.000670186 -0.000354159 -0.000435149 + 3 N : -0.000009041 0.000521247 0.000307848 + 4 C : -0.000054453 0.000611083 -0.000184840 + 5 C : 0.000401685 0.000255256 -0.000169601 + 6 C : 0.000269704 -0.000108142 -0.000002575 + 7 N : -0.000581705 -0.000262499 0.000175840 + 8 C : -0.000162575 -0.000569596 -0.000075840 + 9 N : -0.000196711 -0.000099661 0.000100146 + 10 C : -0.000330014 -0.000670945 -0.000309019 + 11 O : -0.000255358 0.000086596 -0.000030451 + 12 O : 0.000144641 -0.000332200 0.000156688 + 13 C : -0.000158330 0.000317575 0.000028386 + 14 C : 0.000415252 0.000552369 -0.000783195 + 15 H : -0.000029788 0.000393265 -0.000007910 + 16 H : 0.000122152 0.000134899 0.000176001 + 17 H : 0.000055868 0.000004500 0.000055113 + 18 H : -0.000040340 0.000068179 -0.000039356 + 19 H : 0.000091619 -0.000046237 0.000048457 + 20 H : 0.000047468 -0.000004353 -0.000066616 + 21 H : 0.000061199 -0.000066402 0.000021476 + 22 H : -0.000085777 -0.000461857 0.000384181 + 23 H : -0.000109675 0.000443734 0.000030669 + 24 H : 0.000048665 0.000045759 0.000365837 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001405518 0.0000835048 -0.0004098415 + +Norm of the Cartesian gradient ... 0.0024875504 +RMS gradient ... 0.0002931606 +MAX gradient ... 0.0007831950 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.755 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.458 sec ( 3.9%) +RI-J Coulomb gradient .... 2.513 sec ( 21.4%) +XC gradient .... 8.756 sec ( 74.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.142994946 Eh +Current gradient norm .... 0.002487550 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 .... 0.994965364 +Lowest eigenvalues of augmented Hessian: + -0.000075995 0.004585178 0.009295681 0.014059917 0.015755082 +Length of the computed step .... 0.100726508 +The final length of the internal step .... 0.100726508 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0092335838 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0181146899 RMS(Int)= 0.9967376816 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000038383 +Previously predicted energy change .... -0.000043929 +Actually observed energy change .... -0.000062977 +Ratio of predicted to observed change .... 1.433617582 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000629774 0.0000050000 NO + RMS gradient 0.0001711129 0.0001000000 NO + MAX gradient 0.0005402034 0.0003000000 NO + RMS step 0.0092335838 0.0020000000 NO + MAX step 0.0424749724 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0017 Max(Angles) 0.31 + Max(Dihed) 2.43 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,N 0) 1.4155 0.000330 -0.0004 1.4151 + 2. B(N 2,C 1) 1.4014 0.000295 -0.0001 1.4012 + 3. B(C 3,N 0) 1.4256 0.000129 0.0000 1.4256 + 4. B(C 4,C 3) 1.4387 0.000176 -0.0002 1.4385 + 5. B(C 5,C 4) 1.3953 0.000168 -0.0004 1.3949 + 6. B(C 5,N 2) 1.3767 0.000069 0.0003 1.3770 + 7. B(N 6,C 4) 1.3879 0.000476 -0.0014 1.3866 + 8. B(C 7,N 6) 1.3663 0.000081 0.0002 1.3666 + 9. B(N 8,C 7) 1.3351 0.000097 0.0000 1.3351 + 10. B(N 8,C 5) 1.3614 0.000468 -0.0010 1.3604 + 11. B(C 9,N 2) 1.4577 0.000448 -0.0012 1.4565 + 12. B(O 10,C 1) 1.2257 -0.000264 0.0002 1.2259 + 13. B(O 11,C 3) 1.2327 -0.000329 0.0001 1.2329 + 14. B(C 12,N 6) 1.4534 0.000158 -0.0002 1.4532 + 15. B(C 13,N 0) 1.4615 0.000540 -0.0017 1.4598 + 16. B(H 14,C 7) 1.0983 -0.000009 -0.0001 1.0983 + 17. B(H 15,C 9) 1.1050 -0.000064 0.0002 1.1053 + 18. B(H 16,C 9) 1.1043 -0.000068 0.0002 1.1044 + 19. B(H 17,C 9) 1.1098 -0.000073 0.0001 1.1099 + 20. B(H 18,C 12) 1.1053 -0.000030 0.0001 1.1053 + 21. B(H 19,C 12) 1.1085 -0.000056 0.0001 1.1086 + 22. B(H 20,C 12) 1.1057 -0.000055 0.0001 1.1058 + 23. B(H 21,C 13) 1.1043 -0.000131 0.0004 1.1047 + 24. B(H 22,C 13) 1.1098 -0.000022 -0.0000 1.1098 + 25. B(H 23,C 13) 1.1037 -0.000052 0.0001 1.1039 + 26. A(C 3,N 0,C 13) 117.03 -0.000348 0.22 117.24 + 27. A(C 1,N 0,C 13) 115.51 0.000243 -0.06 115.45 + 28. A(C 1,N 0,C 3) 127.46 0.000106 -0.16 127.30 + 29. A(N 0,C 1,N 2) 116.57 -0.000225 0.20 116.76 + 30. A(N 0,C 1,O 10) 121.81 0.000142 -0.09 121.72 + 31. A(N 2,C 1,O 10) 121.62 0.000084 -0.09 121.53 + 32. A(C 1,N 2,C 9) 118.61 0.000052 0.03 118.64 + 33. A(C 1,N 2,C 5) 120.06 0.000148 -0.14 119.92 + 34. A(C 5,N 2,C 9) 121.31 -0.000199 0.07 121.38 + 35. A(N 0,C 3,C 4) 110.75 -0.000007 0.07 110.82 + 36. A(N 0,C 3,O 11) 122.34 -0.000129 0.00 122.34 + 37. A(C 4,C 3,O 11) 126.91 0.000136 -0.06 126.85 + 38. A(C 3,C 4,N 6) 131.21 0.000150 -0.06 131.15 + 39. A(C 3,C 4,C 5) 123.78 -0.000003 -0.00 123.78 + 40. A(C 5,C 4,N 6) 105.00 -0.000146 0.06 105.06 + 41. A(N 2,C 5,C 4) 121.37 -0.000018 0.05 121.42 + 42. A(C 4,C 5,N 8) 111.76 -0.000016 -0.03 111.73 + 43. A(N 2,C 5,N 8) 126.87 0.000034 -0.02 126.85 + 44. A(C 7,N 6,C 12) 128.06 0.000096 -0.06 128.00 + 45. A(C 4,N 6,C 12) 126.07 -0.000250 0.07 126.13 + 46. A(C 4,N 6,C 7) 105.83 0.000155 -0.01 105.82 + 47. A(N 8,C 7,H 14) 125.19 0.000436 -0.13 125.06 + 48. A(N 6,C 7,H 14) 121.21 -0.000372 0.18 121.40 + 49. A(N 6,C 7,N 8) 113.60 -0.000063 -0.05 113.55 + 50. A(C 5,N 8,C 7) 103.81 0.000071 0.03 103.84 + 51. A(H 15,C 9,H 17) 108.08 0.000009 0.03 108.12 + 52. A(N 2,C 9,H 17) 111.01 -0.000092 0.06 111.07 + 53. A(H 15,C 9,H 16) 111.34 0.000142 -0.12 111.23 + 54. A(N 2,C 9,H 16) 108.09 0.000113 -0.03 108.06 + 55. A(H 16,C 9,H 17) 109.19 0.000002 -0.01 109.17 + 56. A(N 2,C 9,H 15) 109.15 -0.000175 0.07 109.22 + 57. A(H 19,C 12,H 20) 109.43 0.000051 -0.05 109.38 + 58. A(H 18,C 12,H 20) 110.21 0.000117 -0.09 110.12 + 59. A(N 6,C 12,H 20) 108.97 -0.000065 0.05 109.03 + 60. A(H 18,C 12,H 19) 107.73 -0.000003 0.02 107.76 + 61. A(N 6,C 12,H 19) 110.77 -0.000008 0.00 110.77 + 62. A(N 6,C 12,H 18) 109.72 -0.000089 0.06 109.78 + 63. A(H 21,C 13,H 23) 112.15 0.000444 -0.31 111.84 + 64. A(N 0,C 13,H 23) 107.65 0.000154 -0.05 107.60 + 65. A(H 21,C 13,H 22) 108.04 0.000049 0.01 108.05 + 66. A(N 0,C 13,H 22) 110.89 0.000178 -0.09 110.80 + 67. A(H 22,C 13,H 23) 108.84 -0.000403 0.27 109.11 + 68. A(N 0,C 13,H 21) 109.29 -0.000416 0.16 109.45 + 69. D(N 2,C 1,N 0,C 13) -179.28 -0.000001 -0.09 -179.36 + 70. D(O 10,C 1,N 0,C 3) -179.12 -0.000076 0.01 -179.11 + 71. D(O 10,C 1,N 0,C 13) 0.32 -0.000013 0.01 0.34 + 72. D(N 2,C 1,N 0,C 3) 1.28 -0.000064 -0.09 1.19 + 73. D(C 5,N 2,C 1,O 10) 178.88 0.000034 0.08 178.96 + 74. D(C 5,N 2,C 1,N 0) -1.52 0.000022 0.18 -1.34 + 75. D(C 9,N 2,C 1,N 0) -179.88 -0.000024 -0.09 -179.97 + 76. D(C 9,N 2,C 1,O 10) 0.52 -0.000012 -0.19 0.34 + 77. D(O 11,C 3,N 0,C 13) 0.41 -0.000131 0.60 1.01 + 78. D(O 11,C 3,N 0,C 1) 179.85 -0.000065 0.59 180.44 + 79. D(C 4,C 3,N 0,C 1) -0.26 0.000064 0.01 -0.26 + 80. D(C 4,C 3,N 0,C 13) -179.70 -0.000003 0.01 -179.69 + 81. D(N 6,C 4,C 3,N 0) -179.44 -0.000078 0.40 -179.04 + 82. D(C 5,C 4,C 3,O 11) 179.36 0.000103 -0.63 178.72 + 83. D(C 5,C 4,C 3,N 0) -0.52 -0.000033 -0.01 -0.54 + 84. D(N 6,C 4,C 3,O 11) 0.44 0.000057 -0.22 0.22 + 85. D(N 8,C 5,C 4,N 6) -0.01 0.000033 -0.17 -0.18 + 86. D(N 8,C 5,C 4,C 3) -179.17 -0.000005 0.15 -179.02 + 87. D(N 2,C 5,C 4,C 3) 0.25 0.000001 0.11 0.35 + 88. D(N 8,C 5,N 2,C 9) -1.52 0.000066 0.02 -1.50 + 89. D(N 2,C 5,C 4,N 6) 179.40 0.000039 -0.21 179.19 + 90. D(N 8,C 5,N 2,C 1) -179.82 0.000015 -0.25 -180.07 + 91. D(C 4,C 5,N 2,C 9) 179.16 0.000060 0.07 179.23 + 92. D(C 4,C 5,N 2,C 1) 0.86 0.000008 -0.19 0.66 + 93. D(C 12,N 6,C 4,C 5) 177.82 -0.000018 0.09 177.91 + 94. D(C 12,N 6,C 4,C 3) -3.11 0.000022 -0.26 -3.37 + 95. D(C 7,N 6,C 4,C 5) 0.05 -0.000049 0.21 0.27 + 96. D(C 7,N 6,C 4,C 3) 179.12 -0.000009 -0.14 178.98 + 97. D(H 14,C 7,N 6,C 4) -179.92 0.000033 -0.16 -180.08 + 98. D(N 8,C 7,N 6,C 12) -177.79 0.000031 -0.08 -177.86 + 99. D(N 8,C 7,N 6,C 4) -0.08 0.000053 -0.20 -0.27 + 100. D(H 14,C 7,N 6,C 12) 2.37 0.000012 -0.04 2.33 + 101. D(C 5,N 8,C 7,H 14) 179.90 -0.000013 0.06 179.96 + 102. D(C 5,N 8,C 7,N 6) 0.07 -0.000032 0.09 0.16 + 103. D(C 7,N 8,C 5,C 4) -0.03 -0.000002 0.05 0.02 + 104. D(C 7,N 8,C 5,N 2) -179.40 -0.000008 0.10 -179.31 + 105. D(H 17,C 9,N 2,C 1) 78.44 0.000029 -0.64 77.80 + 106. D(H 16,C 9,N 2,C 5) 19.83 -0.000005 -0.91 18.92 + 107. D(H 16,C 9,N 2,C 1) -161.84 0.000047 -0.64 -162.48 + 108. D(H 15,C 9,N 2,C 5) 141.08 0.000132 -1.03 140.04 + 109. D(H 15,C 9,N 2,C 1) -40.59 0.000184 -0.76 -41.35 + 110. D(H 20,C 12,N 6,C 4) 166.83 -0.000002 0.08 166.91 + 111. D(H 19,C 12,N 6,C 7) 104.54 0.000051 -0.10 104.44 + 112. D(H 19,C 12,N 6,C 4) -72.74 0.000014 0.05 -72.69 + 113. D(H 18,C 12,N 6,C 7) -136.64 -0.000015 -0.03 -136.67 + 114. D(H 18,C 12,N 6,C 4) 46.08 -0.000051 0.11 46.20 + 115. D(H 23,C 13,N 0,C 1) 162.02 0.000028 2.12 164.14 + 116. D(H 22,C 13,N 0,C 3) 100.49 -0.000207 2.37 102.86 + 117. D(H 22,C 13,N 0,C 1) -79.01 -0.000265 2.36 -76.65 + 118. D(H 21,C 13,N 0,C 3) -140.52 -0.000300 2.43 -138.08 + 119. D(H 21,C 13,N 0,C 1) 39.98 -0.000358 2.43 42.41 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.777 %) +Internal coordinates : 0.000 s ( 0.866 %) +B/P matrices and projection : 0.002 s (36.551 %) +Hessian update/contruction : 0.000 s ( 9.277 %) +Making the step : 0.001 s (29.050 %) +Converting the step to Cartesian: 0.000 s ( 3.307 %) +Storing new data : 0.000 s ( 0.999 %) +Checking convergence : 0.000 s ( 1.398 %) +Final printing : 0.001 s (17.776 %) +Total time : 0.005 s + +Time for energy+gradient : 31.221 s +Time for complete geometry iter : 31.255 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535573 0.654677 -0.093358 + C 1.704640 -0.748370 -0.166981 + N 0.541959 -1.527919 -0.104940 + C 0.312448 1.370587 0.061082 + C -0.803769 0.466098 0.133472 + C -0.684442 -0.921137 0.049515 + N -2.163725 0.703494 0.263010 + C -2.759112 -0.526531 0.254932 + N -1.895464 -1.536319 0.124987 + C 0.668009 -2.977236 -0.176185 + O 2.813035 -1.258662 -0.285064 + O 0.270357 2.601909 0.106660 + C -2.794911 2.001851 0.429234 + C 2.763622 1.439644 -0.175232 + H -3.848182 -0.635620 0.345488 + H 1.421368 -3.239712 -0.941167 + H -0.322296 -3.394897 -0.430395 + H 1.002086 -3.396890 0.795515 + H -2.370730 2.719571 -0.296516 + H -2.610666 2.401235 1.446833 + H -3.883792 1.896583 0.268054 + H 3.417738 1.018666 -0.959679 + H 3.316224 1.408401 0.786655 + H 2.478630 2.483278 -0.394618 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.901813 1.237160 -0.176420 + 1 C 6.0000 0 12.011 3.221303 -1.414215 -0.315548 + 2 N 7.0000 0 14.007 1.024155 -2.887349 -0.198308 + 3 C 6.0000 0 12.011 0.590441 2.590034 0.115428 + 4 C 6.0000 0 12.011 -1.518904 0.880797 0.252226 + 5 C 6.0000 0 12.011 -1.293408 -1.740696 0.093570 + 6 N 7.0000 0 14.007 -4.088848 1.329412 0.497016 + 7 C 6.0000 0 12.011 -5.213965 -0.994999 0.481751 + 8 N 7.0000 0 14.007 -3.581907 -2.903222 0.236192 + 9 C 6.0000 0 12.011 1.262353 -5.626161 -0.332941 + 10 O 8.0000 0 15.999 5.315866 -2.378527 -0.538693 + 11 O 8.0000 0 15.999 0.510901 4.916895 0.201557 + 12 C 6.0000 0 12.011 -5.281617 3.782951 0.811135 + 13 C 6.0000 0 12.011 5.222488 2.720532 -0.331141 + 14 H 1.0000 0 1.008 -7.272010 -1.201148 0.652878 + 15 H 1.0000 0 1.008 2.685996 -6.122168 -1.778548 + 16 H 1.0000 0 1.008 -0.609051 -6.415425 -0.813328 + 17 H 1.0000 0 1.008 1.893667 -6.419191 1.503305 + 18 H 1.0000 0 1.008 -4.480031 5.139245 -0.560334 + 19 H 1.0000 0 1.008 -4.933444 4.537676 2.734118 + 20 H 1.0000 0 1.008 -7.339304 3.584022 0.506548 + 21 H 1.0000 0 1.008 6.458589 1.924999 -1.813531 + 22 H 1.0000 0 1.008 6.266755 2.661492 1.486562 + 23 H 1.0000 0 1.008 4.683933 4.692715 -0.745720 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415112907621 0.00000000 0.00000000 + N 2 1 0 1.401203750856 116.75398168 0.00000000 + C 1 2 3 1.425628032359 127.30284155 1.19430694 + C 4 1 2 1.438499673384 110.82030519 359.74151564 + C 3 2 1 1.376990316760 119.92310900 358.65493905 + N 5 4 1 1.386584806180 131.15562128 180.96009246 + C 7 5 4 1.366569563976 105.82246699 178.97537247 + N 8 7 5 1.335082553361 113.54792068 359.72243759 + C 3 2 1 1.456531281008 118.66006157 180.03684971 + O 2 1 3 1.225920715805 121.71760008 179.69691642 + O 4 1 2 1.232883745504 122.33243989 180.44325800 + C 7 5 4 1.453188806164 126.13276290 356.62382015 + C 1 2 3 1.459787372876 115.44965920 180.63667904 + H 8 7 5 1.098259930735 121.39605928 179.91772733 + H 10 3 2 1.105278951591 109.21650137 318.64464323 + H 10 3 2 1.104430299749 108.05657037 197.51905424 + H 10 3 2 1.109917572444 111.06623767 77.80019018 + H 13 7 5 1.105334733832 109.77653944 46.19694861 + H 13 7 5 1.108584979912 110.77441547 287.31245500 + H 13 7 5 1.105767928648 109.02512784 166.90560498 + H 14 1 2 1.104738931944 109.45228618 42.41322520 + H 14 1 2 1.109761953333 110.80243976 283.35146080 + H 14 1 2 1.103867084158 107.59833258 164.14423476 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.674175843981 0.00000000 0.00000000 + N 2 1 0 2.647891346942 116.75398168 0.00000000 + C 1 2 3 2.694046549999 127.30284155 1.19430694 + C 4 1 2 2.718370426432 110.82030519 359.74151564 + C 3 2 1 2.602134587738 119.92310900 358.65493905 + N 5 4 1 2.620265545136 131.15562128 180.96009246 + C 7 5 4 2.582442218867 105.82246699 178.97537247 + N 8 7 5 2.522940392029 113.54792068 359.72243759 + C 3 2 1 2.752445226595 118.66006157 180.03684971 + O 2 1 3 2.316654414772 121.71760008 179.69691642 + O 4 1 2 2.329812633966 122.33243989 180.44325800 + C 7 5 4 2.746128864529 126.13276290 356.62382015 + C 1 2 3 2.758598348492 115.44965920 180.63667904 + H 8 7 5 2.075410492948 121.39605928 179.91772733 + H 10 3 2 2.088674520095 109.21650137 318.64464323 + H 10 3 2 2.087070800530 108.05657037 197.51905424 + H 10 3 2 2.097440243146 111.06623767 77.80019018 + H 13 7 5 2.088779933252 109.77653944 46.19694861 + H 13 7 5 2.094922008212 110.77441547 287.31245500 + H 13 7 5 2.089598552817 109.02512784 166.90560498 + H 14 1 2 2.087654030855 109.45228618 42.41322520 + H 14 1 2 2.097146165646 110.80243976 283.35146080 + H 14 1 2 2.086006477309 107.59833258 164.14423476 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5619 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14125 + la=0 lb=0: 1684 shell pairs + la=1 lb=0: 2035 shell pairs + la=1 lb=1: 646 shell pairs + la=2 lb=0: 717 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.00 + MB left = 4085.00 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.384274123422 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.114e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116125 +Total number of batches ... 1825 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1132239872753189 0.00e+00 6.49e-05 2.95e-03 9.90e-03 0.700 1.9 + 2 -679.1133496430501282 -1.26e-04 6.18e-05 2.71e-03 7.66e-03 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -679.1134458971808954 -9.63e-05 4.85e-05 2.05e-03 5.56e-03 0.700 1.5 + 4 -679.1135139580948135 -6.81e-05 1.20e-04 4.93e-03 3.95e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1136734503655816 -1.59e-04 8.05e-06 3.41e-04 2.36e-04 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -679.1136733540703290 9.63e-08 2.00e-05 9.83e-04 9.50e-05 2.0 + 7 -679.1136708116049476 2.54e-06 1.59e-05 7.36e-04 3.28e-04 1.4 + 8 -679.1136736304403030 -2.82e-06 3.91e-06 1.53e-04 1.77e-05 1.4 + 9 -679.1136735685676058 6.19e-08 2.92e-06 1.20e-04 5.34e-05 1.4 + 10 -679.1136736433069245 -7.47e-08 1.03e-06 4.24e-05 6.37e-06 1.3 + 11 -679.1136736368497395 6.46e-09 6.93e-07 2.97e-05 1.20e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11367364283262 Eh -18479.62255 eV + +Components: +Nuclear Repulsion : 924.38427412342173 Eh 25153.77489 eV +Electronic Energy : -1603.49794776625436 Eh -43633.39744 eV +One Electron Energy: -2758.54252543987695 Eh -75063.75828 eV +Two Electron Energy: 1155.04457767362260 Eh 31430.36085 eV + +Virial components: +Potential Energy : -1351.64376187958646 Eh -36780.09662 eV +Kinetic Energy : 672.53008823675384 Eh 18300.47408 eV +Virial Ratio : 2.00978928009502 + +DFT components: +N(Alpha) : 51.000018466842 electrons +N(Beta) : 51.000018466842 electrons +N(Total) : 102.000036933683 electrons +E(X) : -87.622918767363 Eh +E(C) : -3.472371892084 Eh +E(XC) : -91.095290659448 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.4572e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9736e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.9317e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3579e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1973e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.2054e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 17 sec +Finished LeanSCF after 18.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029378944 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143052586775 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000362220 0.000234106 -0.000024127 + 2 C : 0.000365459 -0.000154683 -0.000042589 + 3 N : 0.000148671 -0.000425107 -0.000036333 + 4 C : 0.000165219 0.000405580 -0.000000757 + 5 C : -0.000388921 0.000004149 0.000035516 + 6 C : -0.000606795 -0.000097578 0.000049355 + 7 N : -0.000351754 -0.000002811 0.000031990 + 8 C : 0.000016804 -0.000112680 -0.000006979 + 9 N : -0.000411594 -0.000312073 0.000016868 + 10 C : 0.000108993 -0.000557675 -0.000036461 + 11 O : 0.000440684 -0.000201034 -0.000056566 + 12 O : 0.000133485 0.000528955 -0.000002259 + 13 C : -0.000410224 0.000382075 0.000068429 + 14 C : 0.000437064 0.000284939 -0.000029271 + 15 H : -0.000094740 -0.000055999 0.000004692 + 16 H : 0.000031069 -0.000103078 -0.000024291 + 17 H : 0.000015120 -0.000128485 -0.000018187 + 18 H : 0.000030781 -0.000126451 0.000027177 + 19 H : -0.000088095 0.000098974 -0.000007056 + 20 H : -0.000093886 0.000093419 0.000052483 + 21 H : -0.000079516 0.000077164 0.000006385 + 22 H : 0.000096531 0.000039494 -0.000025865 + 23 H : 0.000106149 0.000056327 0.000027294 + 24 H : 0.000067276 0.000072472 -0.000009449 + +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 ... 0.0018102314 +RMS gradient ... 0.0002133378 +MAX gradient ... 0.0006067950 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.001056099 0.000486264 -0.000096498 + 2 C : -0.000271609 0.000334118 -0.000642966 + 3 N : 0.000363337 -0.000829715 0.000256562 + 4 C : -0.000236848 -0.000175894 0.001214257 + 5 C : -0.000771747 -0.000010275 -0.000061649 + 6 C : -0.000157195 0.000341983 -0.000112849 + 7 N : 0.000702687 -0.000091034 -0.000255246 + 8 C : -0.000282524 -0.000320401 0.000191451 + 9 N : 0.000395903 0.000300467 0.000006340 + 10 C : -0.000227889 0.000007846 -0.000146733 + 11 O : -0.000277275 -0.000075454 0.000073754 + 12 O : 0.000141163 -0.000283375 -0.000445847 + 13 C : 0.000005519 -0.000001229 -0.000098478 + 14 C : -0.000217885 0.000004731 -0.000551684 + 15 H : 0.000026693 0.000077573 0.000014599 + 16 H : 0.000086885 0.000120011 0.000019721 + 17 H : 0.000021726 -0.000056360 0.000008669 + 18 H : -0.000111691 -0.000029416 0.000057355 + 19 H : -0.000037293 0.000036329 -0.000000792 + 20 H : 0.000013778 -0.000020062 0.000020295 + 21 H : -0.000020279 0.000087309 0.000005771 + 22 H : -0.000139068 -0.000336659 0.000176767 + 23 H : -0.000205406 0.000343504 0.000246883 + 24 H : 0.000142921 0.000089741 0.000120318 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002131026 0.0001210631 -0.0004201120 + +Norm of the Cartesian gradient ... 0.0027397999 +RMS gradient ... 0.0003228885 +MAX gradient ... 0.0012142567 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.800 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.456 sec ( 3.9%) +RI-J Coulomb gradient .... 2.518 sec ( 21.3%) +XC gradient .... 8.800 sec ( 74.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143052587 Eh +Current gradient norm .... 0.002739800 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 .... 0.973820544 +Lowest eigenvalues of augmented Hessian: + -0.000120701 0.001928588 0.007090665 0.014060443 0.015755083 +Length of the computed step .... 0.233429216 +The final length of the internal step .... 0.233429216 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0213984211 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0408225858 RMS(Int)= 0.8143405377 + Iter 5: RMS(Cart)= 0.0000001296 RMS(Int)= 0.0000000955 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000063639 +Previously predicted energy change .... -0.000038383 +Actually observed energy change .... -0.000057641 +Ratio of predicted to observed change .... 1.501723066 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000576408 0.0000050000 NO + RMS gradient 0.0001618065 0.0001000000 NO + MAX gradient 0.0005325162 0.0003000000 NO + RMS step 0.0213984211 0.0020000000 NO + MAX step 0.1010842249 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0022 Max(Angles) 0.56 + Max(Dihed) 5.79 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,N 0) 1.4151 0.000212 -0.0009 1.4142 + 2. B(N 2,C 1) 1.4012 0.000182 -0.0005 1.4007 + 3. B(C 3,N 0) 1.4256 0.000055 0.0000 1.4256 + 4. B(C 4,C 3) 1.4385 0.000011 -0.0003 1.4382 + 5. B(C 5,C 4) 1.3949 -0.000176 -0.0003 1.3946 + 6. B(C 5,N 2) 1.3770 0.000137 0.0003 1.3773 + 7. B(N 6,C 4) 1.3866 -0.000533 -0.0015 1.3851 + 8. B(C 7,N 6) 1.3666 0.000132 0.0003 1.3668 + 9. B(N 8,C 7) 1.3351 -0.000052 0.0000 1.3351 + 10. B(N 8,C 5) 1.3604 -0.000308 -0.0011 1.3593 + 11. B(C 9,N 2) 1.4565 -0.000061 -0.0016 1.4549 + 12. B(O 10,C 1) 1.2259 -0.000226 0.0004 1.2263 + 13. B(O 11,C 3) 1.2329 -0.000304 0.0004 1.2333 + 14. B(C 12,N 6) 1.4532 0.000093 -0.0004 1.4528 + 15. B(C 13,N 0) 1.4598 -0.000296 -0.0022 1.4576 + 16. B(H 14,C 7) 1.0983 -0.000033 -0.0001 1.0982 + 17. B(H 15,C 9) 1.1053 0.000021 0.0004 1.1057 + 18. B(H 16,C 9) 1.1044 -0.000003 0.0002 1.1047 + 19. B(H 17,C 9) 1.1099 0.000026 0.0001 1.1100 + 20. B(H 18,C 12) 1.1053 0.000007 0.0001 1.1054 + 21. B(H 19,C 12) 1.1086 0.000013 0.0002 1.1088 + 22. B(H 20,C 12) 1.1058 0.000013 0.0002 1.1059 + 23. B(H 21,C 13) 1.1047 -0.000084 0.0009 1.1056 + 24. B(H 22,C 13) 1.1098 0.000104 -0.0003 1.1095 + 25. B(H 23,C 13) 1.1039 0.000027 0.0002 1.1040 + 26. A(C 3,N 0,C 13) 117.25 0.000053 0.38 117.63 + 27. A(C 1,N 0,C 13) 115.45 0.000384 -0.19 115.26 + 28. A(C 1,N 0,C 3) 127.30 -0.000436 -0.20 127.10 + 29. A(N 0,C 1,N 2) 116.75 0.000321 0.22 116.98 + 30. A(N 0,C 1,O 10) 121.72 0.000049 -0.17 121.54 + 31. A(N 2,C 1,O 10) 121.53 -0.000370 -0.10 121.42 + 32. A(C 1,N 2,C 9) 118.66 0.000291 -0.01 118.65 + 33. A(C 1,N 2,C 5) 119.92 -0.000281 -0.21 119.71 + 34. A(C 5,N 2,C 9) 121.40 -0.000008 0.13 121.53 + 35. A(N 0,C 3,C 4) 110.82 0.000300 0.04 110.87 + 36. A(N 0,C 3,O 11) 122.33 -0.000351 0.07 122.40 + 37. A(C 4,C 3,O 11) 126.84 0.000047 -0.12 126.72 + 38. A(C 3,C 4,N 6) 131.16 -0.000017 -0.09 131.07 + 39. A(C 3,C 4,C 5) 123.77 -0.000096 0.01 123.78 + 40. A(C 5,C 4,N 6) 105.06 0.000113 0.07 105.13 + 41. A(N 2,C 5,C 4) 121.41 0.000193 0.04 121.45 + 42. A(C 4,C 5,N 8) 111.73 -0.000037 -0.04 111.69 + 43. A(N 2,C 5,N 8) 126.85 -0.000155 0.00 126.86 + 44. A(C 7,N 6,C 12) 128.00 0.000026 -0.10 127.90 + 45. A(C 4,N 6,C 12) 126.13 -0.000078 0.11 126.25 + 46. A(C 4,N 6,C 7) 105.82 0.000050 -0.02 105.80 + 47. A(N 8,C 7,H 14) 125.06 0.000185 -0.22 124.83 + 48. A(N 6,C 7,H 14) 121.40 0.000037 0.27 121.67 + 49. A(N 6,C 7,N 8) 113.55 -0.000222 -0.05 113.50 + 50. A(C 5,N 8,C 7) 103.84 0.000095 0.03 103.88 + 51. A(H 15,C 9,H 17) 108.12 0.000078 0.02 108.14 + 52. A(N 2,C 9,H 17) 111.07 0.000018 0.08 111.15 + 53. A(H 15,C 9,H 16) 111.23 0.000062 -0.20 111.03 + 54. A(N 2,C 9,H 16) 108.06 0.000119 -0.08 107.98 + 55. A(H 16,C 9,H 17) 109.17 -0.000079 -0.00 109.17 + 56. A(N 2,C 9,H 15) 109.22 -0.000199 0.17 109.39 + 57. A(H 19,C 12,H 20) 109.38 -0.000026 -0.07 109.30 + 58. A(H 18,C 12,H 20) 110.12 -0.000080 -0.12 110.00 + 59. A(N 6,C 12,H 20) 109.03 0.000124 0.06 109.08 + 60. A(H 18,C 12,H 19) 107.76 -0.000003 0.04 107.79 + 61. A(N 6,C 12,H 19) 110.77 -0.000078 0.02 110.79 + 62. A(N 6,C 12,H 18) 109.78 0.000060 0.08 109.85 + 63. A(H 21,C 13,H 23) 111.84 0.000192 -0.56 111.28 + 64. A(N 0,C 13,H 23) 107.60 0.000307 -0.18 107.42 + 65. A(H 21,C 13,H 22) 108.05 0.000235 -0.06 107.99 + 66. A(N 0,C 13,H 22) 110.80 -0.000089 -0.14 110.66 + 67. A(H 22,C 13,H 23) 109.11 -0.000248 0.56 109.67 + 68. A(N 0,C 13,H 21) 109.45 -0.000402 0.38 109.84 + 69. D(N 2,C 1,N 0,C 13) -179.36 0.000018 -0.02 -179.38 + 70. D(O 10,C 1,N 0,C 3) -179.11 0.000032 -0.63 -179.74 + 71. D(O 10,C 1,N 0,C 13) 0.33 0.000059 -0.47 -0.13 + 72. D(N 2,C 1,N 0,C 3) 1.19 -0.000009 -0.18 1.01 + 73. D(C 5,N 2,C 1,O 10) 178.96 0.000040 0.66 179.62 + 74. D(C 5,N 2,C 1,N 0) -1.35 0.000082 0.21 -1.13 + 75. D(C 9,N 2,C 1,N 0) -179.96 -0.000011 -0.38 -180.34 + 76. D(C 9,N 2,C 1,O 10) 0.34 -0.000053 0.07 0.41 + 77. D(O 11,C 3,N 0,C 13) 1.01 0.000194 0.52 1.53 + 78. D(O 11,C 3,N 0,C 1) -179.56 0.000223 0.68 -178.88 + 79. D(C 4,C 3,N 0,C 1) -0.26 -0.000089 0.22 -0.04 + 80. D(C 4,C 3,N 0,C 13) -179.69 -0.000118 0.06 -179.63 + 81. D(N 6,C 4,C 3,N 0) -179.04 0.000155 0.45 -178.59 + 82. D(C 5,C 4,C 3,O 11) 178.72 -0.000203 -0.78 177.95 + 83. D(C 5,C 4,C 3,N 0) -0.54 0.000129 -0.30 -0.83 + 84. D(N 6,C 4,C 3,O 11) 0.22 -0.000178 -0.03 0.19 + 85. D(N 8,C 5,C 4,N 6) -0.18 -0.000093 -0.19 -0.37 + 86. D(N 8,C 5,C 4,C 3) -179.02 -0.000072 0.40 -178.62 + 87. D(N 2,C 5,C 4,C 3) 0.35 -0.000070 0.37 0.72 + 88. D(N 8,C 5,N 2,C 9) -1.49 0.000053 0.25 -1.24 + 89. D(N 2,C 5,C 4,N 6) 179.19 -0.000091 -0.21 178.97 + 90. D(N 8,C 5,N 2,C 1) 179.93 -0.000046 -0.35 179.58 + 91. D(C 4,C 5,N 2,C 9) 179.24 0.000049 0.28 179.52 + 92. D(C 4,C 5,N 2,C 1) 0.66 -0.000050 -0.32 0.34 + 93. D(C 12,N 6,C 4,C 5) 177.91 0.000062 0.04 177.95 + 94. D(C 12,N 6,C 4,C 3) -3.38 0.000038 -0.61 -3.98 + 95. D(C 7,N 6,C 4,C 5) 0.26 0.000108 0.11 0.37 + 96. D(C 7,N 6,C 4,C 3) 178.98 0.000084 -0.54 178.44 + 97. D(H 14,C 7,N 6,C 4) 179.92 -0.000043 -0.18 179.74 + 98. D(N 8,C 7,N 6,C 12) -177.87 -0.000043 0.06 -177.81 + 99. D(N 8,C 7,N 6,C 4) -0.28 -0.000094 -0.01 -0.29 + 100. D(H 14,C 7,N 6,C 12) 2.33 0.000008 -0.11 2.22 + 101. D(C 5,N 8,C 7,H 14) 179.96 -0.000017 0.06 180.01 + 102. D(C 5,N 8,C 7,N 6) 0.16 0.000036 -0.11 0.06 + 103. D(C 7,N 8,C 5,C 4) 0.02 0.000037 0.19 0.21 + 104. D(C 7,N 8,C 5,N 2) -179.31 0.000031 0.22 -179.09 + 105. D(H 17,C 9,N 2,C 1) 77.80 0.000111 -1.55 76.25 + 106. D(H 16,C 9,N 2,C 5) 18.92 0.000010 -2.15 16.77 + 107. D(H 16,C 9,N 2,C 1) -162.48 0.000100 -1.56 -164.04 + 108. D(H 15,C 9,N 2,C 5) 140.05 0.000040 -2.34 137.71 + 109. D(H 15,C 9,N 2,C 1) -41.36 0.000130 -1.74 -43.09 + 110. D(H 20,C 12,N 6,C 4) 166.91 0.000030 0.08 166.98 + 111. D(H 19,C 12,N 6,C 7) 104.44 -0.000028 -0.06 104.38 + 112. D(H 19,C 12,N 6,C 4) -72.69 0.000029 0.03 -72.65 + 113. D(H 18,C 12,N 6,C 7) -136.67 -0.000042 0.05 -136.63 + 114. D(H 18,C 12,N 6,C 4) 46.20 0.000015 0.14 46.33 + 115. D(H 23,C 13,N 0,C 1) 164.14 -0.000101 5.08 169.22 + 116. D(H 22,C 13,N 0,C 3) 102.85 -0.000244 5.71 108.56 + 117. D(H 22,C 13,N 0,C 1) -76.65 -0.000265 5.56 -71.09 + 118. D(H 21,C 13,N 0,C 3) -138.09 -0.000263 5.79 -132.29 + 119. D(H 21,C 13,N 0,C 1) 42.41 -0.000284 5.65 48.06 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.723 %) +Internal coordinates : 0.000 s ( 0.876 %) +B/P matrices and projection : 0.002 s (35.494 %) +Hessian update/contruction : 0.000 s ( 8.999 %) +Making the step : 0.001 s (30.655 %) +Converting the step to Cartesian: 0.000 s ( 3.700 %) +Storing new data : 0.000 s ( 1.007 %) +Checking convergence : 0.000 s ( 1.445 %) +Final printing : 0.001 s (17.101 %) +Total time : 0.005 s + +Time for energy+gradient : 31.418 s +Time for complete geometry iter : 31.452 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.535491 0.657097 -0.087174 + C 1.702518 -0.745512 -0.156939 + N 0.542659 -1.528200 -0.092169 + C 0.310753 1.371293 0.062801 + C -0.804254 0.466198 0.139591 + C -0.684313 -0.920723 0.057302 + N -2.163380 0.704991 0.258841 + C -2.759608 -0.524894 0.249734 + N -1.894881 -1.534835 0.128304 + C 0.671676 -2.975382 -0.168045 + O 2.811198 -1.254284 -0.282695 + O 0.263880 2.603277 0.093594 + C -2.796747 2.002635 0.418771 + C 2.765293 1.434869 -0.172126 + H -3.848526 -0.638347 0.335449 + H 1.398955 -3.238141 -0.958312 + H -0.325363 -3.395297 -0.391346 + H 1.037559 -3.395689 0.791955 + H -2.370401 2.720322 -0.305850 + H -2.620081 2.403997 1.437122 + H -3.884780 1.897028 0.251157 + H 3.377347 1.077508 -1.020730 + H 3.364823 1.321706 0.754515 + H 2.478781 2.493083 -0.302448 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.901657 1.241734 -0.164736 + 1 C 6.0000 0 12.011 3.217293 -1.408814 -0.296572 + 2 N 7.0000 0 14.007 1.025476 -2.887879 -0.174175 + 3 C 6.0000 0 12.011 0.587238 2.591368 0.118677 + 4 C 6.0000 0 12.011 -1.519820 0.880987 0.263788 + 5 C 6.0000 0 12.011 -1.293165 -1.739914 0.108285 + 6 N 7.0000 0 14.007 -4.088196 1.332239 0.489138 + 7 C 6.0000 0 12.011 -5.214903 -0.991906 0.471929 + 8 N 7.0000 0 14.007 -3.580806 -2.900418 0.242459 + 9 C 6.0000 0 12.011 1.269285 -5.622657 -0.317558 + 10 O 8.0000 0 15.999 5.312395 -2.370254 -0.534216 + 11 O 8.0000 0 15.999 0.498662 4.919481 0.176867 + 12 C 6.0000 0 12.011 -5.285086 3.784432 0.791362 + 13 C 6.0000 0 12.011 5.225646 2.711510 -0.325270 + 14 H 1.0000 0 1.008 -7.272660 -1.206302 0.633906 + 15 H 1.0000 0 1.008 2.643641 -6.119200 -1.810947 + 16 H 1.0000 0 1.008 -0.614847 -6.416182 -0.739536 + 17 H 1.0000 0 1.008 1.960702 -6.416923 1.496578 + 18 H 1.0000 0 1.008 -4.479409 5.140663 -0.577973 + 19 H 1.0000 0 1.008 -4.951236 4.542896 2.715766 + 20 H 1.0000 0 1.008 -7.341171 3.584864 0.474617 + 21 H 1.0000 0 1.008 6.382261 2.036195 -1.928900 + 22 H 1.0000 0 1.008 6.358595 2.497662 1.425827 + 23 H 1.0000 0 1.008 4.684218 4.711244 -0.571545 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414241627701 0.00000000 0.00000000 + N 2 1 0 1.400738760288 117.00681880 0.00000000 + C 1 2 3 1.425675359548 127.11951692 1.01057710 + C 4 1 2 1.438170466336 110.87759178 359.95809607 + C 3 2 1 1.377254232832 119.75152315 358.86896936 + N 5 4 1 1.385086797098 131.06097752 181.41342864 + C 7 5 4 1.366816322202 105.80332285 178.44103331 + N 8 7 5 1.335094908317 113.49978536 359.71694612 + C 3 2 1 1.454902064595 118.68296944 179.66570804 + O 2 1 3 1.226309546710 121.55401506 179.25129465 + O 4 1 2 1.233260155475 122.39215074 181.11929207 + C 7 5 4 1.452794799146 126.24660756 356.01706021 + C 1 2 3 1.457586694371 115.25776696 180.61447507 + H 8 7 5 1.098162409868 121.66731021 179.74373504 + H 10 3 2 1.105666410841 109.38971143 316.90310980 + H 10 3 2 1.104662808419 107.97588022 195.96137636 + H 10 3 2 1.110012309545 111.14739598 76.24660647 + H 13 7 5 1.105405413784 109.85276317 46.33185926 + H 13 7 5 1.108756240677 110.79204039 287.34323640 + H 13 7 5 1.105921864895 109.08279255 166.98060975 + H 14 1 2 1.105643155876 109.83589355 48.06052866 + H 14 1 2 1.109461631948 110.66032760 288.91554291 + H 14 1 2 1.104033068034 107.42027858 169.22374452 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672529363545 0.00000000 0.00000000 + N 2 1 0 2.647012642113 117.00681880 0.00000000 + C 1 2 3 2.694135985425 127.11951692 1.01057710 + C 4 1 2 2.717748315269 110.87759178 359.95809607 + C 3 2 1 2.602633316837 119.75152315 358.86896936 + N 5 4 1 2.617434718225 131.06097752 181.41342864 + C 7 5 4 2.582908524336 105.80332285 178.44103331 + N 8 7 5 2.522963739513 113.49978536 359.71694612 + C 3 2 1 2.749366453761 118.68296944 179.66570804 + O 2 1 3 2.317389198694 121.55401506 179.25129465 + O 4 1 2 2.330523945725 122.39215074 181.11929207 + C 7 5 4 2.745384299172 126.24660756 356.01706021 + C 1 2 3 2.754439668809 115.25776696 180.61447507 + H 8 7 5 2.075226205218 121.66731021 179.74373504 + H 10 3 2 2.089406711966 109.38971143 316.90310980 + H 10 3 2 2.087510178239 107.97588022 195.96137636 + H 10 3 2 2.097619270321 111.14739598 76.24660647 + H 13 7 5 2.088913499005 109.85276317 46.33185926 + H 13 7 5 2.095245644155 110.79204039 287.34323640 + H 13 7 5 2.089889450166 109.08279255 166.98060975 + H 14 1 2 2.089362766451 109.83589355 48.06052866 + H 14 1 2 2.096578640475 110.66032760 288.91554291 + H 14 1 2 2.086320141377 107.42027858 169.22374452 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5618 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14129 + la=0 lb=0: 1684 shell pairs + la=1 lb=0: 2034 shell pairs + la=1 lb=1: 646 shell pairs + la=2 lb=0: 717 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.00 + MB left = 4085.00 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.643716613729 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.167e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116131 +Total number of batches ... 1825 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1115985496923031 0.00e+00 1.33e-04 6.85e-03 2.25e-02 0.700 1.9 + 2 -679.1121991162093536 -6.01e-04 1.28e-04 6.28e-03 1.74e-02 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -679.1126600240830840 -4.61e-04 1.01e-04 4.77e-03 1.26e-02 0.700 1.5 + 4 -679.1129864112621135 -3.26e-04 2.50e-04 1.15e-02 8.98e-03 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1137507669531033 -7.64e-04 1.47e-05 6.27e-04 4.20e-04 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -679.1137505413049666 2.26e-07 3.50e-05 1.81e-03 1.77e-04 1.9 + 7 -679.1137427755644467 7.77e-06 2.76e-05 1.36e-03 6.03e-04 1.4 + 8 -679.1137514285904899 -8.65e-06 7.32e-06 3.14e-04 3.10e-05 1.4 + 9 -679.1137511962627968 2.32e-07 5.50e-06 2.43e-04 9.52e-05 1.4 + 10 -679.1137514602511374 -2.64e-07 1.65e-06 6.54e-05 1.06e-05 1.4 + 11 -679.1137514516634610 8.59e-09 1.12e-06 4.67e-05 1.99e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11375146075159 Eh -18479.62466 eV + +Components: +Nuclear Repulsion : 924.64371661372854 Eh 25160.83468 eV +Electronic Energy : -1603.75746807448013 Eh -43640.45934 eV +One Electron Energy: -2759.05534690509876 Eh -75077.71287 eV +Two Electron Energy: 1155.29787883061863 Eh 31437.25352 eV + +Virial components: +Potential Energy : -1351.65366945021879 Eh -36780.36622 eV +Kinetic Energy : 672.53991798946720 Eh 18300.74156 eV +Virial Ratio : 2.00977463685864 + +DFT components: +N(Alpha) : 51.000026155695 electrons +N(Beta) : 51.000026155695 electrons +N(Total) : 102.000052311391 electrons +E(X) : -87.625384671089 Eh +E(C) : -3.472623604363 Eh +E(XC) : -91.098008275451 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.5877e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.6682e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1153e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.1985e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9910e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6455e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029387938 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143139398500 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000362510 0.000234505 -0.000023246 + 2 C : 0.000364286 -0.000153351 -0.000040097 + 3 N : 0.000148574 -0.000425745 -0.000033036 + 4 C : 0.000163982 0.000405826 -0.000000107 + 5 C : -0.000394933 0.000000167 0.000036095 + 6 C : -0.000615800 -0.000093840 0.000049483 + 7 N : -0.000350151 -0.000004398 0.000031492 + 8 C : 0.000030772 -0.000111812 -0.000006619 + 9 N : -0.000411010 -0.000311469 0.000017745 + 10 C : 0.000109606 -0.000558095 -0.000035987 + 11 O : 0.000440041 -0.000199570 -0.000055715 + 12 O : 0.000132419 0.000529987 -0.000004562 + 13 C : -0.000410534 0.000381954 0.000066243 + 14 C : 0.000438542 0.000283448 -0.000029354 + 15 H : -0.000094472 -0.000056122 0.000004240 + 16 H : 0.000031056 -0.000104077 -0.000025278 + 17 H : 0.000015343 -0.000128489 -0.000016932 + 18 H : 0.000030941 -0.000125403 0.000026536 + 19 H : -0.000087766 0.000098858 -0.000007542 + 20 H : -0.000094073 0.000093514 0.000051964 + 21 H : -0.000079706 0.000077164 0.000005796 + 22 H : 0.000097532 0.000041855 -0.000028805 + 23 H : 0.000105942 0.000052927 0.000025212 + 24 H : 0.000066899 0.000072165 -0.000007524 + +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 ... 0.0018137332 +RMS gradient ... 0.0002137505 +MAX gradient ... 0.0006158003 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.002531515 0.001506669 -0.000790774 + 2 C : -0.001592479 0.001229971 0.000623748 + 3 N : 0.000723533 -0.002364525 -0.000118688 + 4 C : -0.000436822 -0.001329677 0.002137943 + 5 C : -0.002080237 -0.000307021 0.000116204 + 6 C : -0.000597479 0.000791559 -0.000417350 + 7 N : 0.002262271 0.000247485 -0.000387528 + 8 C : -0.000438515 0.000150492 -0.000034257 + 9 N : 0.001050284 0.000717093 0.000278784 + 10 C : 0.000062851 0.001053290 0.000045085 + 11 O : -0.000105195 -0.000276609 -0.000466385 + 12 O : 0.000008653 0.000034284 -0.000895708 + 13 C : 0.000252765 -0.000488021 -0.000151568 + 14 C : -0.000943527 -0.000874714 -0.000231665 + 15 H : 0.000103147 -0.000402764 0.000018012 + 16 H : -0.000001440 0.000053631 -0.000155008 + 17 H : -0.000043611 -0.000140824 -0.000055224 + 18 H : -0.000203802 -0.000196464 0.000188957 + 19 H : -0.000209352 0.000123529 -0.000076906 + 20 H : -0.000053670 -0.000011701 0.000130375 + 21 H : -0.000121128 0.000274806 -0.000022267 + 22 H : -0.000170543 -0.000078077 -0.000040827 + 23 H : -0.000183061 0.000174548 0.000494687 + 24 H : 0.000185842 0.000113039 -0.000189643 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0003008299 0.0002177676 -0.0004049980 + +Norm of the Cartesian gradient ... 0.0066660869 +RMS gradient ... 0.0007856059 +MAX gradient ... 0.0025315148 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.828 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.468 sec ( 4.0%) +RI-J Coulomb gradient .... 2.521 sec ( 21.3%) +XC gradient .... 8.811 sec ( 74.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143139398 Eh +Current gradient norm .... 0.006666087 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.949991959 +Lowest eigenvalues of augmented Hessian: + -0.000148772 0.000942461 0.006770060 0.014061476 0.015755083 +Length of the computed step .... 0.328712638 +The final length of the internal step .... 0.328712638 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0301330381 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0586673795 RMS(Int)= 0.0301133899 + Iter 5: RMS(Cart)= 0.0000011569 RMS(Int)= 0.0000008268 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000082424 +Previously predicted energy change .... -0.000063639 +Actually observed energy change .... -0.000086812 +Ratio of predicted to observed change .... 1.364129660 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000868117 0.0000050000 NO + RMS gradient 0.0003693438 0.0001000000 NO + MAX gradient 0.0016912940 0.0003000000 NO + RMS step 0.0301330381 0.0020000000 NO + MAX step 0.1425855648 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0013 Max(Angles) 0.72 + Max(Dihed) 8.17 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,N 0) 1.4142 -0.000160 -0.0009 1.4133 + 2. B(N 2,C 1) 1.4007 -0.000107 -0.0004 1.4003 + 3. B(C 3,N 0) 1.4257 0.000015 -0.0001 1.4256 + 4. B(C 4,C 3) 1.4382 -0.000257 -0.0002 1.4380 + 5. B(C 5,C 4) 1.3945 -0.000549 -0.0000 1.3945 + 6. B(C 5,N 2) 1.3773 0.000132 0.0002 1.3775 + 7. B(N 6,C 4) 1.3851 -0.001691 -0.0004 1.3847 + 8. B(C 7,N 6) 1.3668 0.000204 -0.0000 1.3668 + 9. B(N 8,C 7) 1.3351 -0.000238 0.0001 1.3352 + 10. B(N 8,C 5) 1.3593 -0.001218 -0.0005 1.3588 + 11. B(C 9,N 2) 1.4549 -0.000785 -0.0010 1.4539 + 12. B(O 10,C 1) 1.2263 0.000067 0.0004 1.2267 + 13. B(O 11,C 3) 1.2333 0.000012 0.0004 1.2337 + 14. B(C 12,N 6) 1.4528 -0.000053 -0.0004 1.4524 + 15. B(C 13,N 0) 1.4576 -0.001293 -0.0013 1.4563 + 16. B(H 14,C 7) 1.0982 -0.000060 -0.0000 1.0981 + 17. B(H 15,C 9) 1.1057 0.000102 0.0004 1.1061 + 18. B(H 16,C 9) 1.1047 0.000102 0.0002 1.1048 + 19. B(H 17,C 9) 1.1100 0.000168 -0.0001 1.1099 + 20. B(H 18,C 12) 1.1054 0.000047 0.0001 1.1055 + 21. B(H 19,C 12) 1.1088 0.000106 0.0001 1.1088 + 22. B(H 20,C 12) 1.1059 0.000099 0.0001 1.1060 + 23. B(H 21,C 13) 1.1056 -0.000043 0.0013 1.1069 + 24. B(H 22,C 13) 1.1095 0.000300 -0.0008 1.1086 + 25. B(H 23,C 13) 1.1040 0.000085 0.0002 1.1042 + 26. A(C 3,N 0,C 13) 117.62 0.000716 0.35 117.97 + 27. A(C 1,N 0,C 13) 115.26 0.000318 -0.28 114.97 + 28. A(C 1,N 0,C 3) 127.12 -0.001034 -0.06 127.06 + 29. A(N 0,C 1,N 2) 117.01 0.001003 0.24 117.24 + 30. A(N 0,C 1,O 10) 121.55 -0.000163 -0.14 121.41 + 31. A(N 2,C 1,O 10) 121.43 -0.000843 0.02 121.45 + 32. A(C 1,N 2,C 9) 118.68 0.000491 -0.09 118.59 + 33. A(C 1,N 2,C 5) 119.75 -0.000770 -0.11 119.64 + 34. A(C 5,N 2,C 9) 121.56 0.000281 0.11 121.67 + 35. A(N 0,C 3,C 4) 110.88 0.000595 -0.00 110.87 + 36. A(N 0,C 3,O 11) 122.39 -0.000413 0.12 122.51 + 37. A(C 4,C 3,O 11) 126.72 -0.000195 -0.12 126.60 + 38. A(C 3,C 4,N 6) 131.06 -0.000239 -0.10 130.96 + 39. A(C 3,C 4,C 5) 123.78 -0.000199 0.05 123.83 + 40. A(C 5,C 4,N 6) 105.13 0.000435 0.03 105.16 + 41. A(N 2,C 5,C 4) 121.45 0.000406 0.01 121.45 + 42. A(C 4,C 5,N 8) 111.69 -0.000068 -0.02 111.67 + 43. A(N 2,C 5,N 8) 126.86 -0.000338 0.02 126.87 + 44. A(C 7,N 6,C 12) 127.90 -0.000104 -0.10 127.80 + 45. A(C 4,N 6,C 12) 126.25 0.000220 0.11 126.36 + 46. A(C 4,N 6,C 7) 105.80 -0.000118 -0.02 105.79 + 47. A(N 8,C 7,H 14) 124.83 -0.000249 -0.23 124.61 + 48. A(N 6,C 7,H 14) 121.67 0.000609 0.24 121.90 + 49. A(N 6,C 7,N 8) 113.50 -0.000360 -0.01 113.49 + 50. A(C 5,N 8,C 7) 103.88 0.000109 0.02 103.89 + 51. A(H 15,C 9,H 17) 108.14 0.000133 -0.02 108.12 + 52. A(N 2,C 9,H 17) 111.15 0.000206 0.05 111.20 + 53. A(H 15,C 9,H 16) 111.03 -0.000072 -0.21 110.82 + 54. A(N 2,C 9,H 16) 107.98 0.000091 -0.11 107.87 + 55. A(H 16,C 9,H 17) 109.17 -0.000213 0.05 109.23 + 56. A(N 2,C 9,H 15) 109.39 -0.000147 0.24 109.63 + 57. A(H 19,C 12,H 20) 109.30 -0.000148 -0.05 109.25 + 58. A(H 18,C 12,H 20) 110.00 -0.000320 -0.08 109.92 + 59. A(N 6,C 12,H 20) 109.08 0.000338 0.02 109.10 + 60. A(H 18,C 12,H 19) 107.79 -0.000006 0.03 107.83 + 61. A(N 6,C 12,H 19) 110.79 -0.000106 0.03 110.82 + 62. A(N 6,C 12,H 18) 109.85 0.000230 0.06 109.91 + 63. A(H 21,C 13,H 23) 111.28 -0.000144 -0.67 110.61 + 64. A(N 0,C 13,H 23) 107.42 0.000350 -0.27 107.15 + 65. A(H 21,C 13,H 22) 108.00 0.000356 -0.15 107.85 + 66. A(N 0,C 13,H 22) 110.66 -0.000280 -0.16 110.50 + 67. A(H 22,C 13,H 23) 109.67 -0.000039 0.72 110.39 + 68. A(N 0,C 13,H 21) 109.84 -0.000256 0.52 110.36 + 69. D(N 2,C 1,N 0,C 13) -179.39 0.000177 -0.48 -179.86 + 70. D(O 10,C 1,N 0,C 3) -179.74 -0.000163 0.27 -179.47 + 71. D(O 10,C 1,N 0,C 13) -0.13 -0.000190 0.52 0.39 + 72. D(N 2,C 1,N 0,C 3) 1.01 0.000203 -0.73 0.28 + 73. D(C 5,N 2,C 1,O 10) 179.62 0.000342 -0.36 179.26 + 74. D(C 5,N 2,C 1,N 0) -1.13 -0.000019 0.64 -0.50 + 75. D(C 9,N 2,C 1,N 0) 179.67 -0.000151 0.12 179.79 + 76. D(C 9,N 2,C 1,O 10) 0.41 0.000210 -0.87 -0.46 + 77. D(O 11,C 3,N 0,C 13) 1.52 0.000426 0.40 1.92 + 78. D(O 11,C 3,N 0,C 1) -178.88 0.000398 0.66 -178.22 + 79. D(C 4,C 3,N 0,C 1) -0.04 -0.000284 0.58 0.54 + 80. D(C 4,C 3,N 0,C 13) -179.64 -0.000255 0.32 -179.32 + 81. D(N 6,C 4,C 3,N 0) -178.59 0.000349 0.32 -178.27 + 82. D(C 5,C 4,C 3,O 11) 177.94 -0.000498 -0.48 177.46 + 83. D(C 5,C 4,C 3,N 0) -0.84 0.000222 -0.40 -1.24 + 84. D(N 6,C 4,C 3,O 11) 0.19 -0.000371 0.24 0.43 + 85. D(N 8,C 5,C 4,N 6) -0.37 -0.000201 -0.16 -0.54 + 86. D(N 8,C 5,C 4,C 3) -178.61 -0.000092 0.40 -178.21 + 87. D(N 2,C 5,C 4,C 3) 0.73 -0.000080 0.39 1.11 + 88. D(N 8,C 5,N 2,C 9) -1.24 0.000109 0.04 -1.20 + 89. D(N 2,C 5,C 4,N 6) 178.97 -0.000189 -0.18 178.79 + 90. D(N 8,C 5,N 2,C 1) 179.58 -0.000029 -0.49 179.09 + 91. D(C 4,C 5,N 2,C 9) 179.52 0.000091 0.06 179.58 + 92. D(C 4,C 5,N 2,C 1) 0.34 -0.000046 -0.47 -0.13 + 93. D(C 12,N 6,C 4,C 5) 177.95 0.000088 0.08 178.03 + 94. D(C 12,N 6,C 4,C 3) -3.98 -0.000030 -0.54 -4.52 + 95. D(C 7,N 6,C 4,C 5) 0.38 0.000148 0.24 0.62 + 96. D(C 7,N 6,C 4,C 3) 178.44 0.000031 -0.38 178.06 + 97. D(H 14,C 7,N 6,C 4) 179.74 -0.000082 -0.20 179.54 + 98. D(N 8,C 7,N 6,C 12) -177.81 -0.000003 -0.08 -177.88 + 99. D(N 8,C 7,N 6,C 4) -0.28 -0.000055 -0.23 -0.52 + 100. D(H 14,C 7,N 6,C 12) 2.22 -0.000030 -0.04 2.18 + 101. D(C 5,N 8,C 7,H 14) -179.97 -0.000038 0.12 -179.85 + 102. D(C 5,N 8,C 7,N 6) 0.05 -0.000066 0.13 0.19 + 103. D(C 7,N 8,C 5,C 4) 0.20 0.000163 0.02 0.22 + 104. D(C 7,N 8,C 5,N 2) -179.10 0.000144 0.03 -179.06 + 105. D(H 17,C 9,N 2,C 1) 76.25 0.000244 -2.43 73.82 + 106. D(H 16,C 9,N 2,C 5) 16.77 0.000037 -2.95 13.83 + 107. D(H 16,C 9,N 2,C 1) -164.04 0.000163 -2.40 -166.44 + 108. D(H 15,C 9,N 2,C 5) 137.71 -0.000081 -3.13 134.59 + 109. D(H 15,C 9,N 2,C 1) -43.10 0.000045 -2.58 -45.68 + 110. D(H 20,C 12,N 6,C 4) 166.98 0.000030 0.11 167.09 + 111. D(H 19,C 12,N 6,C 7) 104.39 -0.000074 -0.11 104.27 + 112. D(H 19,C 12,N 6,C 4) -72.66 -0.000002 0.08 -72.58 + 113. D(H 18,C 12,N 6,C 7) -136.62 -0.000001 -0.02 -136.64 + 114. D(H 18,C 12,N 6,C 4) 46.33 0.000071 0.17 46.50 + 115. D(H 23,C 13,N 0,C 1) 169.22 -0.000249 7.26 176.48 + 116. D(H 22,C 13,N 0,C 3) 108.56 -0.000273 8.12 116.68 + 117. D(H 22,C 13,N 0,C 1) -71.08 -0.000243 7.88 -63.21 + 118. D(H 21,C 13,N 0,C 3) -132.30 -0.000169 8.17 -124.13 + 119. D(H 21,C 13,N 0,C 1) 48.06 -0.000138 7.93 55.99 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.080 %) +Internal coordinates : 0.000 s ( 0.092 %) +B/P matrices and projection : 0.002 s ( 3.333 %) +Hessian update/contruction : 0.043 s (88.444 %) +Making the step : 0.002 s ( 4.099 %) +Converting the step to Cartesian: 0.000 s ( 0.559 %) +Storing new data : 0.000 s ( 0.193 %) +Checking convergence : 0.000 s ( 0.226 %) +Final printing : 0.001 s ( 2.974 %) +Total time : 0.049 s + +Time for energy+gradient : 31.898 s +Time for complete geometry iter : 31.977 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.534580 0.659095 -0.083632 + C 1.700157 -0.742727 -0.154081 + N 0.542968 -1.527849 -0.082075 + C 0.308859 1.372866 0.059533 + C -0.804865 0.466885 0.141670 + C -0.684744 -0.920171 0.062070 + N -2.164117 0.706855 0.251651 + C -2.760464 -0.522990 0.245643 + N -1.895409 -1.533389 0.129576 + C 0.676123 -2.973702 -0.156437 + O 2.811174 -1.249893 -0.268869 + O 0.257622 2.605304 0.079951 + C -2.799858 2.003769 0.404181 + C 2.767906 1.429064 -0.166407 + H -3.849127 -0.640464 0.328742 + H 1.364075 -3.241560 -0.980060 + H -0.328947 -3.398157 -0.330496 + H 1.089311 -3.387701 0.786850 + H -2.372441 2.720138 -0.321192 + H -2.629392 2.408999 1.422157 + H -3.887076 1.896411 0.231851 + H 3.319614 1.174219 -1.091571 + H 3.426550 1.201020 0.695728 + H 2.486103 2.496679 -0.163486 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.899935 1.245509 -0.158041 + 1 C 6.0000 0 12.011 3.212830 -1.403551 -0.291171 + 2 N 7.0000 0 14.007 1.026060 -2.887216 -0.155099 + 3 C 6.0000 0 12.011 0.583660 2.594341 0.112501 + 4 C 6.0000 0 12.011 -1.520974 0.882284 0.267717 + 5 C 6.0000 0 12.011 -1.293979 -1.738871 0.117295 + 6 N 7.0000 0 14.007 -4.089588 1.335763 0.475552 + 7 C 6.0000 0 12.011 -5.216521 -0.988308 0.464198 + 8 N 7.0000 0 14.007 -3.581804 -2.897685 0.244863 + 9 C 6.0000 0 12.011 1.277687 -5.619483 -0.295624 + 10 O 8.0000 0 15.999 5.312348 -2.361955 -0.508089 + 11 O 8.0000 0 15.999 0.486834 4.923312 0.151086 + 12 C 6.0000 0 12.011 -5.290965 3.786575 0.763792 + 13 C 6.0000 0 12.011 5.230584 2.700539 -0.314463 + 14 H 1.0000 0 1.008 -7.273795 -1.210302 0.621232 + 15 H 1.0000 0 1.008 2.577728 -6.125661 -1.852044 + 16 H 1.0000 0 1.008 -0.621620 -6.421586 -0.624546 + 17 H 1.0000 0 1.008 2.058500 -6.401827 1.486932 + 18 H 1.0000 0 1.008 -4.483263 5.140316 -0.606964 + 19 H 1.0000 0 1.008 -4.968831 4.552348 2.687487 + 20 H 1.0000 0 1.008 -7.345510 3.583697 0.438135 + 21 H 1.0000 0 1.008 6.273161 2.218952 -2.062770 + 22 H 1.0000 0 1.008 6.475241 2.269599 1.314736 + 23 H 1.0000 0 1.008 4.698053 4.718040 -0.308943 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413323899946 0.00000000 0.00000000 + N 2 1 0 1.400245332330 117.17812138 0.00000000 + C 1 2 3 1.425607031368 127.03750951 0.27599309 + C 4 1 2 1.438030152072 110.86632293 0.54796314 + C 3 2 1 1.377435033317 119.64387515 359.49866790 + N 5 4 1 1.384646925621 130.96705640 181.73190377 + C 7 5 4 1.366815836937 105.78404287 178.06295933 + N 8 7 5 1.335176860256 113.49194794 359.47704965 + C 3 2 1 1.453874845044 118.63907964 179.77407123 + O 2 1 3 1.226683358279 121.38941546 180.24142552 + O 4 1 2 1.233671863994 122.51697814 181.78939173 + C 7 5 4 1.452383392237 126.35543259 355.47783877 + C 1 2 3 1.456295635917 114.98396065 180.14591403 + H 8 7 5 1.098131149558 121.90182794 179.53474750 + H 10 3 2 1.106065032490 109.62652487 314.31496756 + H 10 3 2 1.104818222621 107.86684211 193.55282489 + H 10 3 2 1.109915041046 111.19650627 73.81393764 + H 13 7 5 1.105457437313 109.90779819 46.50302566 + H 13 7 5 1.108848005361 110.82123708 287.42084320 + H 13 7 5 1.106014128896 109.10154943 167.09512920 + H 14 1 2 1.106913040657 110.35822576 55.98855257 + H 14 1 2 1.108644618211 110.49842978 296.79658023 + H 14 1 2 1.104184540122 107.15261626 176.48465279 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.670795109424 0.00000000 0.00000000 + N 2 1 0 2.646080198405 117.17812138 0.00000000 + C 1 2 3 2.694006863878 127.03750951 0.27599309 + C 4 1 2 2.717483159737 110.86632293 0.54796314 + C 3 2 1 2.602974980238 119.64387515 359.49866790 + N 5 4 1 2.616603481599 130.96705640 181.73190377 + C 7 5 4 2.582907607317 105.78404287 178.06295933 + N 8 7 5 2.523118606232 113.49194794 359.47704965 + C 3 2 1 2.747425290131 118.63907964 179.77407123 + O 2 1 3 2.318095600187 121.38941546 180.24142552 + O 4 1 2 2.331301962072 122.51697814 181.78939173 + C 7 5 4 2.744606852783 126.35543259 355.47783877 + C 1 2 3 2.751999921908 114.98396065 180.14591403 + H 8 7 5 2.075167131793 121.90182794 179.53474750 + H 10 3 2 2.090159997712 109.62652487 314.31496756 + H 10 3 2 2.087803868519 107.86684211 193.55282489 + H 10 3 2 2.097435459497 111.19650627 73.81393764 + H 13 7 5 2.089011809228 109.90779819 46.50302566 + H 13 7 5 2.095419054276 110.82123708 287.42084320 + H 13 7 5 2.090063803862 109.10154943 167.09512920 + H 14 1 2 2.091762500908 110.35822576 55.98855257 + H 14 1 2 2.095034708265 110.49842978 296.79658023 + H 14 1 2 2.086606382139 107.15261626 176.48465279 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5623 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14135 + la=0 lb=0: 1684 shell pairs + la=1 lb=0: 2038 shell pairs + la=1 lb=1: 647 shell pairs + la=2 lb=0: 717 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.781633155970 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.229e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116118 +Total number of batches ... 1825 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4838 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1096190915699253 0.00e+00 1.82e-04 1.01e-02 3.35e-02 0.700 1.9 + 2 -679.1107941598412481 -1.18e-03 1.74e-04 9.30e-03 2.60e-02 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -679.1116952060662015 -9.01e-04 1.38e-04 7.05e-03 1.89e-02 0.700 1.5 + 4 -679.1123333147126004 -6.38e-04 3.41e-04 1.69e-02 1.34e-02 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1138264558306901 -1.49e-03 1.62e-05 6.17e-04 4.04e-04 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -679.1138264305481016 2.53e-08 3.48e-05 1.81e-03 1.80e-04 1.9 + 7 -679.1138189488927992 7.48e-06 2.71e-05 1.36e-03 6.11e-04 1.5 + 8 -679.1138273346570031 -8.39e-06 7.50e-06 3.38e-04 3.13e-05 1.4 + 9 -679.1138270930590579 2.42e-07 5.66e-06 2.60e-04 9.58e-05 1.4 + 10 -679.1138273690902452 -2.76e-07 1.52e-06 6.44e-05 1.04e-05 1.4 + 11 -679.1138273629136393 6.18e-09 1.03e-06 4.10e-05 1.96e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11382737072256 Eh -18479.62673 eV + +Components: +Nuclear Repulsion : 924.78163315596987 Eh 25164.58758 eV +Electronic Energy : -1603.89546052669243 Eh -43644.21431 eV +One Electron Energy: -2759.32554227949959 Eh -75085.06526 eV +Two Electron Energy: 1155.43008175280715 Eh 31440.85095 eV + +Virial components: +Potential Energy : -1351.65764477779362 Eh -36780.47440 eV +Kinetic Energy : 672.54381740707106 Eh 18300.84767 eV +Virial Ratio : 2.00976889504238 + +DFT components: +N(Alpha) : 51.000039353209 electrons +N(Beta) : 51.000039353209 electrons +N(Total) : 102.000078706418 electrons +E(X) : -87.626391526147 Eh +E(C) : -3.472725633870 Eh +E(XC) : -91.099117160016 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.1766e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.1017e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0311e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.0428e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9590e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5714e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029393080 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143220451214 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000362446 0.000234748 -0.000022928 + 2 C : 0.000363436 -0.000152005 -0.000039255 + 3 N : 0.000148376 -0.000426134 -0.000030374 + 4 C : 0.000162865 0.000406389 -0.000000509 + 5 C : -0.000397558 -0.000001654 0.000035837 + 6 C : -0.000618873 -0.000092501 0.000048815 + 7 N : -0.000349749 -0.000004534 0.000030825 + 8 C : 0.000036585 -0.000111360 -0.000005735 + 9 N : -0.000410748 -0.000311702 0.000018485 + 10 C : 0.000110437 -0.000558660 -0.000034483 + 11 O : 0.000439895 -0.000197744 -0.000050807 + 12 O : 0.000131546 0.000530816 -0.000005752 + 13 C : -0.000411017 0.000381810 0.000063605 + 14 C : 0.000440080 0.000281566 -0.000028586 + 15 H : -0.000094306 -0.000056237 0.000004101 + 16 H : 0.000030836 -0.000105685 -0.000026625 + 17 H : 0.000015646 -0.000128446 -0.000014846 + 18 H : 0.000031252 -0.000123782 0.000025755 + 19 H : -0.000087555 0.000098728 -0.000008205 + 20 H : -0.000094258 0.000093631 0.000051296 + 21 H : -0.000079855 0.000077125 0.000005157 + 22 H : 0.000098872 0.000045864 -0.000032826 + 23 H : 0.000104775 0.000047846 0.000021699 + 24 H : 0.000066871 0.000071922 -0.000004644 + +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 ... 0.0018149687 +RMS gradient ... 0.0002138961 +MAX gradient ... 0.0006188731 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.003043916 0.002044708 -0.000560441 + 2 C : -0.002710448 0.001939016 -0.001417328 + 3 N : 0.000811364 -0.003158821 0.000383336 + 4 C : -0.000393220 -0.002144639 0.002522744 + 5 C : -0.002513131 -0.000446752 0.000470611 + 6 C : -0.000712426 0.000891514 -0.000460301 + 7 N : 0.002922279 0.000640083 -0.000727001 + 8 C : -0.000487230 0.000721565 0.000242288 + 9 N : 0.001196795 0.000819832 0.000119708 + 10 C : 0.000420168 0.001796272 0.000131162 + 11 O : 0.000439739 -0.000273293 0.000473422 + 12 O : -0.000360409 0.000513062 -0.001105466 + 13 C : 0.000426665 -0.000870438 -0.000207700 + 14 C : -0.001118178 -0.001861772 -0.000076143 + 15 H : 0.000151611 -0.000837269 0.000035898 + 16 H : -0.000084354 0.000020725 -0.000243802 + 17 H : -0.000101313 -0.000187463 -0.000044241 + 18 H : -0.000304245 -0.000414327 0.000255749 + 19 H : -0.000326977 0.000181083 -0.000136688 + 20 H : -0.000118231 -0.000020488 0.000194638 + 21 H : -0.000175640 0.000379118 -0.000037307 + 22 H : -0.000102889 0.000173812 -0.000099797 + 23 H : 0.000099039 0.000031798 0.000512852 + 24 H : -0.000002885 0.000062676 -0.000226195 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002799645 0.0002136100 -0.0003216321 + +Norm of the Cartesian gradient ... 0.0090890208 +RMS gradient ... 0.0010711514 +MAX gradient ... 0.0031588208 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.902 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.457 sec ( 3.8%) +RI-J Coulomb gradient .... 2.519 sec ( 21.2%) +XC gradient .... 8.897 sec ( 74.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143220451 Eh +Current gradient norm .... 0.009089021 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.989187942 +Lowest eigenvalues of augmented Hessian: + -0.000115008 0.000886246 0.006614709 0.014095443 0.015755402 +Length of the computed step .... 0.148256343 +The final length of the internal step .... 0.148256343 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0135906367 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0238690451 RMS(Int)= 0.5751860315 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000058768 +Previously predicted energy change .... -0.000082424 +Actually observed energy change .... -0.000081053 +Ratio of predicted to observed change .... 0.983365157 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000810527 0.0000050000 NO + RMS gradient 0.0005037656 0.0001000000 NO + MAX gradient 0.0020936132 0.0003000000 NO + RMS step 0.0135906367 0.0020000000 NO + MAX step 0.0625064833 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0012 Max(Angles) 0.30 + Max(Dihed) 3.58 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,N 0) 1.4133 -0.000707 0.0001 1.4134 + 2. B(N 2,C 1) 1.4002 -0.000234 -0.0003 1.4000 + 3. B(C 3,N 0) 1.4256 0.000155 -0.0005 1.4252 + 4. B(C 4,C 3) 1.4380 -0.000446 0.0003 1.4383 + 5. B(C 5,C 4) 1.3945 -0.000633 0.0004 1.3949 + 6. B(C 5,N 2) 1.3774 0.000122 -0.0002 1.3772 + 7. B(N 6,C 4) 1.3846 -0.002094 0.0012 1.3859 + 8. B(C 7,N 6) 1.3668 0.000224 -0.0004 1.3664 + 9. B(N 8,C 7) 1.3352 -0.000275 0.0000 1.3352 + 10. B(N 8,C 5) 1.3588 -0.001581 0.0007 1.3595 + 11. B(C 9,N 2) 1.4539 -0.001222 0.0007 1.4546 + 12. B(O 10,C 1) 1.2267 0.000467 -0.0001 1.2266 + 13. B(O 11,C 3) 1.2337 0.000510 -0.0000 1.2336 + 14. B(C 12,N 6) 1.4524 -0.000236 0.0000 1.4524 + 15. B(C 13,N 0) 1.4563 -0.001800 0.0011 1.4574 + 16. B(H 14,C 7) 1.0981 -0.000058 0.0001 1.0982 + 17. B(H 15,C 9) 1.1061 0.000128 0.0001 1.1061 + 18. B(H 16,C 9) 1.1048 0.000169 -0.0001 1.1047 + 19. B(H 17,C 9) 1.1099 0.000256 -0.0003 1.1097 + 20. B(H 18,C 12) 1.1055 0.000078 -0.0000 1.1054 + 21. B(H 19,C 12) 1.1088 0.000152 -0.0001 1.1088 + 22. B(H 20,C 12) 1.1060 0.000144 -0.0001 1.1060 + 23. B(H 21,C 13) 1.1069 -0.000013 0.0006 1.1075 + 24. B(H 22,C 13) 1.1086 0.000454 -0.0008 1.1078 + 25. B(H 23,C 13) 1.1042 0.000063 0.0001 1.1043 + 26. A(C 3,N 0,C 13) 117.98 0.001549 -0.07 117.91 + 27. A(C 1,N 0,C 13) 114.98 -0.000316 -0.04 114.94 + 28. A(C 1,N 0,C 3) 127.04 -0.001233 0.11 127.15 + 29. A(N 0,C 1,N 2) 117.18 0.001398 -0.20 116.98 + 30. A(N 0,C 1,O 10) 121.39 -0.000626 0.01 121.40 + 31. A(N 2,C 1,O 10) 121.43 -0.000773 0.07 121.50 + 32. A(C 1,N 2,C 9) 118.64 0.000564 -0.13 118.51 + 33. A(C 1,N 2,C 5) 119.64 -0.001050 0.05 119.69 + 34. A(C 5,N 2,C 9) 121.72 0.000486 -0.02 121.70 + 35. A(N 0,C 3,C 4) 110.87 0.000622 -0.11 110.75 + 36. A(N 0,C 3,O 11) 122.52 -0.000050 0.07 122.59 + 37. A(C 4,C 3,O 11) 126.60 -0.000588 0.05 126.65 + 38. A(C 3,C 4,N 6) 130.97 -0.000412 0.01 130.98 + 39. A(C 3,C 4,C 5) 123.83 -0.000200 0.03 123.86 + 40. A(C 5,C 4,N 6) 105.16 0.000606 -0.05 105.11 + 41. A(N 2,C 5,C 4) 121.44 0.000467 -0.07 121.36 + 42. A(C 4,C 5,N 8) 111.67 -0.000119 0.03 111.70 + 43. A(N 2,C 5,N 8) 126.89 -0.000348 0.04 126.93 + 44. A(C 7,N 6,C 12) 127.80 -0.000266 0.01 127.82 + 45. A(C 4,N 6,C 12) 126.36 0.000506 -0.01 126.35 + 46. A(C 4,N 6,C 7) 105.78 -0.000245 -0.00 105.78 + 47. A(N 8,C 7,H 14) 124.61 -0.000699 -0.00 124.61 + 48. A(N 6,C 7,H 14) 121.90 0.001062 -0.06 121.84 + 49. A(N 6,C 7,N 8) 113.49 -0.000363 0.06 113.56 + 50. A(C 5,N 8,C 7) 103.89 0.000118 -0.04 103.85 + 51. A(H 15,C 9,H 17) 108.12 0.000138 -0.07 108.05 + 52. A(N 2,C 9,H 17) 111.20 0.000508 -0.08 111.12 + 53. A(H 15,C 9,H 16) 110.82 -0.000134 -0.03 110.79 + 54. A(N 2,C 9,H 16) 107.87 0.000010 -0.04 107.83 + 55. A(H 16,C 9,H 17) 109.22 -0.000394 0.11 109.33 + 56. A(N 2,C 9,H 15) 109.63 -0.000129 0.11 109.73 + 57. A(H 19,C 12,H 20) 109.25 -0.000219 0.03 109.28 + 58. A(H 18,C 12,H 20) 109.92 -0.000479 0.05 109.97 + 59. A(N 6,C 12,H 20) 109.10 0.000445 -0.06 109.05 + 60. A(H 18,C 12,H 19) 107.83 0.000002 -0.01 107.82 + 61. A(N 6,C 12,H 19) 110.82 -0.000114 0.02 110.84 + 62. A(N 6,C 12,H 18) 109.91 0.000347 -0.03 109.87 + 63. A(H 21,C 13,H 23) 110.61 -0.000224 -0.21 110.40 + 64. A(N 0,C 13,H 23) 107.15 -0.000027 -0.08 107.07 + 65. A(H 21,C 13,H 22) 107.85 0.000205 -0.11 107.74 + 66. A(N 0,C 13,H 22) 110.50 -0.000062 -0.09 110.41 + 67. A(H 22,C 13,H 23) 110.39 0.000066 0.30 110.69 + 68. A(N 0,C 13,H 21) 110.36 0.000037 0.19 110.55 + 69. D(N 2,C 1,N 0,C 13) -179.85 -0.000090 0.33 -179.52 + 70. D(O 10,C 1,N 0,C 3) -179.48 0.000330 -0.60 -180.08 + 71. D(O 10,C 1,N 0,C 13) 0.39 0.000281 -0.49 -0.10 + 72. D(N 2,C 1,N 0,C 3) 0.28 -0.000041 0.22 0.50 + 73. D(C 5,N 2,C 1,O 10) 179.26 -0.000133 0.46 179.72 + 74. D(C 5,N 2,C 1,N 0) -0.50 0.000238 -0.35 -0.85 + 75. D(C 9,N 2,C 1,N 0) 179.77 0.000088 -0.14 179.64 + 76. D(C 9,N 2,C 1,O 10) -0.47 -0.000283 0.67 0.20 + 77. D(O 11,C 3,N 0,C 13) 1.92 0.000647 -0.64 1.29 + 78. D(O 11,C 3,N 0,C 1) -178.21 0.000593 -0.50 -178.71 + 79. D(C 4,C 3,N 0,C 1) 0.55 -0.000197 0.08 0.63 + 80. D(C 4,C 3,N 0,C 13) -179.32 -0.000144 -0.05 -179.37 + 81. D(N 6,C 4,C 3,N 0) -178.27 0.000429 -0.27 -178.54 + 82. D(C 5,C 4,C 3,O 11) 177.47 -0.000550 0.36 177.82 + 83. D(C 5,C 4,C 3,N 0) -1.23 0.000271 -0.26 -1.49 + 84. D(N 6,C 4,C 3,O 11) 0.43 -0.000392 0.35 0.78 + 85. D(N 8,C 5,C 4,N 6) -0.54 -0.000293 0.22 -0.31 + 86. D(N 8,C 5,C 4,C 3) -178.22 -0.000148 0.22 -178.00 + 87. D(N 2,C 5,C 4,C 3) 1.11 -0.000108 0.15 1.26 + 88. D(N 8,C 5,N 2,C 9) -1.21 0.000026 -0.12 -1.33 + 89. D(N 2,C 5,C 4,N 6) 178.80 -0.000252 0.16 178.95 + 90. D(N 8,C 5,N 2,C 1) 179.08 -0.000128 0.09 179.16 + 91. D(C 4,C 5,N 2,C 9) 179.57 -0.000024 -0.04 179.53 + 92. D(C 4,C 5,N 2,C 1) -0.15 -0.000178 0.17 0.02 + 93. D(C 12,N 6,C 4,C 5) 178.02 0.000139 -0.09 177.94 + 94. D(C 12,N 6,C 4,C 3) -4.52 -0.000010 -0.08 -4.60 + 95. D(C 7,N 6,C 4,C 5) 0.61 0.000274 -0.14 0.47 + 96. D(C 7,N 6,C 4,C 3) 178.06 0.000125 -0.14 177.92 + 97. D(H 14,C 7,N 6,C 4) 179.53 -0.000144 0.07 179.61 + 98. D(N 8,C 7,N 6,C 12) -177.89 -0.000071 -0.04 -177.93 + 99. D(N 8,C 7,N 6,C 4) -0.52 -0.000182 0.01 -0.51 + 100. D(H 14,C 7,N 6,C 12) 2.17 -0.000033 0.02 2.19 + 101. D(C 5,N 8,C 7,H 14) -179.87 -0.000034 0.06 -179.81 + 102. D(C 5,N 8,C 7,N 6) 0.19 0.000005 0.12 0.31 + 103. D(C 7,N 8,C 5,C 4) 0.22 0.000176 -0.22 0.01 + 104. D(C 7,N 8,C 5,N 2) -179.06 0.000126 -0.14 -179.21 + 105. D(H 17,C 9,N 2,C 1) 73.81 0.000378 -1.52 72.29 + 106. D(H 16,C 9,N 2,C 5) 13.83 0.000054 -1.25 12.58 + 107. D(H 16,C 9,N 2,C 1) -166.45 0.000203 -1.46 -167.91 + 108. D(H 15,C 9,N 2,C 5) 134.60 -0.000179 -1.25 133.34 + 109. D(H 15,C 9,N 2,C 1) -45.69 -0.000030 -1.46 -47.14 + 110. D(H 20,C 12,N 6,C 4) 167.10 0.000052 -0.03 167.07 + 111. D(H 19,C 12,N 6,C 7) 104.27 -0.000160 0.05 104.32 + 112. D(H 19,C 12,N 6,C 4) -72.58 -0.000003 -0.02 -72.60 + 113. D(H 18,C 12,N 6,C 7) -136.65 -0.000008 0.03 -136.62 + 114. D(H 18,C 12,N 6,C 4) 46.50 0.000149 -0.04 46.47 + 115. D(H 23,C 13,N 0,C 1) 176.48 -0.000197 3.20 179.69 + 116. D(H 22,C 13,N 0,C 3) 116.68 -0.000217 3.58 120.26 + 117. D(H 22,C 13,N 0,C 1) -63.20 -0.000169 3.47 -59.74 + 118. D(H 21,C 13,N 0,C 3) -124.13 0.000021 3.52 -120.61 + 119. D(H 21,C 13,N 0,C 1) 55.99 0.000070 3.40 59.39 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.766 %) +Internal coordinates : 0.000 s ( 0.879 %) +B/P matrices and projection : 0.002 s (36.480 %) +Hessian update/contruction : 0.000 s ( 9.621 %) +Making the step : 0.001 s (28.909 %) +Converting the step to Cartesian: 0.000 s ( 3.335 %) +Storing new data : 0.000 s ( 0.969 %) +Checking convergence : 0.000 s ( 1.487 %) +Final printing : 0.001 s (17.553 %) +Total time : 0.004 s + +Time for energy+gradient : 31.913 s +Time for complete geometry iter : 31.947 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.533932 0.657976 -0.081054 + C 1.701433 -0.744069 -0.145446 + N 0.542955 -1.527357 -0.078986 + C 0.308972 1.373650 0.054772 + C -0.804719 0.467408 0.138382 + C -0.685239 -0.920191 0.061046 + N -2.165257 0.707286 0.248160 + C -2.761143 -0.522320 0.240934 + N -1.896900 -1.533398 0.124664 + C 0.677210 -2.973991 -0.150339 + O 2.812146 -1.250599 -0.265024 + O 0.258851 2.606039 0.079229 + C -2.801146 2.004173 0.400409 + C 2.768057 1.428600 -0.165296 + H -3.850115 -0.638879 0.322402 + H 1.349375 -3.245945 -0.985670 + H -0.330519 -3.400033 -0.303290 + H 1.110261 -3.382039 0.786301 + H -2.372814 2.720189 -0.324739 + H -2.631373 2.409675 1.418308 + H -3.888058 1.895736 0.227203 + H 3.293934 1.217609 -1.116903 + H 3.450113 1.157770 0.664572 + H 2.488644 2.495410 -0.108335 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.898712 1.243395 -0.153171 + 1 C 6.0000 0 12.011 3.215243 -1.406087 -0.274852 + 2 N 7.0000 0 14.007 1.026037 -2.886286 -0.149262 + 3 C 6.0000 0 12.011 0.583873 2.595823 0.103504 + 4 C 6.0000 0 12.011 -1.520698 0.883274 0.261503 + 5 C 6.0000 0 12.011 -1.294914 -1.738909 0.115361 + 6 N 7.0000 0 14.007 -4.091743 1.336577 0.468955 + 7 C 6.0000 0 12.011 -5.217805 -0.987041 0.455299 + 8 N 7.0000 0 14.007 -3.584622 -2.897703 0.235581 + 9 C 6.0000 0 12.011 1.279741 -5.620028 -0.284099 + 10 O 8.0000 0 15.999 5.314186 -2.363290 -0.500823 + 11 O 8.0000 0 15.999 0.489157 4.924700 0.149721 + 12 C 6.0000 0 12.011 -5.293400 3.787338 0.756663 + 13 C 6.0000 0 12.011 5.230870 2.699662 -0.312365 + 14 H 1.0000 0 1.008 -7.275663 -1.207307 0.609252 + 15 H 1.0000 0 1.008 2.549949 -6.133946 -1.862647 + 16 H 1.0000 0 1.008 -0.624591 -6.425131 -0.573136 + 17 H 1.0000 0 1.008 2.098089 -6.391128 1.485894 + 18 H 1.0000 0 1.008 -4.483968 5.140412 -0.613669 + 19 H 1.0000 0 1.008 -4.972573 4.553627 2.680214 + 20 H 1.0000 0 1.008 -7.347365 3.582421 0.429351 + 21 H 1.0000 0 1.008 6.224632 2.300947 -2.110641 + 22 H 1.0000 0 1.008 6.519769 2.187868 1.255860 + 23 H 1.0000 0 1.008 4.702856 4.715641 -0.204723 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413483262146 0.00000000 0.00000000 + N 2 1 0 1.400009577685 117.04816352 0.00000000 + C 1 2 3 1.425189640720 127.17791683 0.48933195 + C 4 1 2 1.438253156573 110.77362096 0.62841825 + C 3 2 1 1.377214578965 119.74300509 359.15997723 + N 5 4 1 1.385877942181 130.97431498 181.46403908 + C 7 5 4 1.366405336267 105.78014309 177.92593526 + N 8 7 5 1.335183379299 113.55478720 359.48909680 + C 3 2 1 1.454601414633 118.53665070 179.63963338 + O 2 1 3 1.226602661564 121.42344737 179.43314400 + O 4 1 2 1.233649850468 122.57866664 181.28203897 + C 7 5 4 1.452394519691 126.34702374 355.39479930 + C 1 2 3 1.457401825206 114.92969871 180.48085061 + H 8 7 5 1.098217820336 121.83958949 179.60907348 + H 10 3 2 1.106139419426 109.73322209 312.85478683 + H 10 3 2 1.104727639589 107.82677551 192.09394763 + H 10 3 2 1.109653679849 111.12026044 72.29237818 + H 13 7 5 1.105435701132 109.87446756 46.46644998 + H 13 7 5 1.108771682060 110.84005648 287.40359431 + H 13 7 5 1.105954509375 109.04526247 167.06617316 + H 14 1 2 1.107528158891 110.54902054 59.39334965 + H 14 1 2 1.107804467012 110.41324003 300.26560275 + H 14 1 2 1.104264511751 107.07260264 179.68980318 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671096260337 0.00000000 0.00000000 + N 2 1 0 2.645634686692 117.04816352 0.00000000 + C 1 2 3 2.693218109862 127.17791683 0.48933195 + C 4 1 2 2.717904577171 110.77362096 0.62841825 + C 3 2 1 2.602558381888 119.74300509 359.15997723 + N 5 4 1 2.618929765765 130.97431498 181.46403908 + C 7 5 4 2.582131873472 105.78014309 177.92593526 + N 8 7 5 2.523130925439 113.55478720 359.48909680 + C 3 2 1 2.748798307670 118.53665070 179.63963338 + O 2 1 3 2.317943105494 121.42344737 179.43314400 + O 4 1 2 2.331260362538 122.57866664 181.28203897 + C 7 5 4 2.744627880624 126.34702374 355.39479930 + C 1 2 3 2.754090316717 114.92969871 180.48085061 + H 8 7 5 2.075330915827 121.83958949 179.60907348 + H 10 3 2 2.090300568649 109.73322209 312.85478683 + H 10 3 2 2.087632691397 107.82677551 192.09394763 + H 10 3 2 2.096941558412 111.12026044 72.29237818 + H 13 7 5 2.088970733799 109.87446756 46.46644998 + H 13 7 5 2.095274824140 110.84005648 287.40359431 + H 13 7 5 2.089951139293 109.04526247 167.06617316 + H 14 1 2 2.092924905910 110.54902054 59.39334965 + H 14 1 2 2.093447052587 110.41324003 300.26560275 + H 14 1 2 2.086757506618 107.07260264 179.68980318 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5625 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14140 + la=0 lb=0: 1685 shell pairs + la=1 lb=0: 2038 shell pairs + la=1 lb=1: 648 shell pairs + la=2 lb=0: 717 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.671270773542 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.242e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116117 +Total number of batches ... 1826 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4838 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1131937211586092 0.00e+00 7.95e-05 4.08e-03 1.33e-02 0.700 1.9 + 2 -679.1133929476271760 -1.99e-04 7.58e-05 3.74e-03 1.03e-02 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -679.1135459965959171 -1.53e-04 5.99e-05 2.84e-03 7.48e-03 0.700 1.5 + 4 -679.1136545022417295 -1.09e-04 1.48e-04 6.83e-03 5.31e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1139084250786482 -2.54e-04 6.50e-06 1.81e-04 1.23e-04 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -679.1139084638465420 -3.88e-08 1.34e-05 5.44e-04 5.68e-05 1.9 + 7 -679.1139075824092970 8.81e-07 1.03e-05 4.33e-04 1.93e-04 1.4 + 8 -679.1139085739495158 -9.92e-07 1.88e-06 5.70e-05 1.22e-05 1.4 + 9 -679.1139085600794942 1.39e-08 1.39e-06 4.90e-05 3.55e-05 1.3 + 10 -679.1139085784974441 -1.84e-08 5.97e-07 2.42e-05 2.59e-06 1.3 + 11 -679.1139085779860807 5.11e-10 3.89e-07 1.46e-05 4.63e-06 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11390857943582 Eh -18479.62894 eV + +Components: +Nuclear Repulsion : 924.67127077354155 Eh 25161.58447 eV +Electronic Energy : -1603.78517935297737 Eh -43641.21341 eV +One Electron Energy: -2759.10513373576896 Eh -75079.06763 eV +Two Electron Energy: 1155.31995438279159 Eh 31437.85423 eV + +Virial components: +Potential Energy : -1351.65266899420931 Eh -36780.33900 eV +Kinetic Energy : 672.53876041477361 Eh 18300.71006 eV +Virial Ratio : 2.00977660850448 + +DFT components: +N(Alpha) : 51.000049619051 electrons +N(Beta) : 51.000049619051 electrons +N(Total) : 102.000099238102 electrons +E(X) : -87.625132587011 Eh +E(C) : -3.472613466663 Eh +E(XC) : -91.097746053673 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.1136e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4633e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.8906e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2323e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.6329e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.8243e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 17 sec +Finished LeanSCF after 17.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029389267 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143297846886 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000362067 0.000234456 -0.000022507 + 2 C : 0.000363890 -0.000152428 -0.000036592 + 3 N : 0.000148413 -0.000425851 -0.000029655 + 4 C : 0.000163148 0.000406771 -0.000001490 + 5 C : -0.000394556 0.000000282 0.000034487 + 6 C : -0.000615625 -0.000093995 0.000047484 + 7 N : -0.000350769 -0.000003413 0.000030227 + 8 C : 0.000031258 -0.000111879 -0.000005514 + 9 N : -0.000411232 -0.000312743 0.000017092 + 10 C : 0.000110795 -0.000558653 -0.000032964 + 11 O : 0.000439870 -0.000197733 -0.000049010 + 12 O : 0.000132152 0.000530754 -0.000005019 + 13 C : -0.000411291 0.000381770 0.000063305 + 14 C : 0.000439843 0.000281575 -0.000028544 + 15 H : -0.000094361 -0.000056170 0.000003941 + 16 H : 0.000030716 -0.000106342 -0.000027103 + 17 H : 0.000015692 -0.000128416 -0.000013874 + 18 H : 0.000031362 -0.000123038 0.000025566 + 19 H : -0.000087598 0.000098719 -0.000008248 + 20 H : -0.000094330 0.000093622 0.000051270 + 21 H : -0.000079786 0.000077090 0.000005149 + 22 H : 0.000099383 0.000047813 -0.000034552 + 23 H : 0.000104117 0.000045952 0.000020101 + 24 H : 0.000066840 0.000071856 -0.000003549 + +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 ... 0.0018135289 +RMS gradient ... 0.0002137264 +MAX gradient ... 0.0006156254 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.001570065 0.001454854 -0.000629075 + 2 C : -0.001962162 0.001251255 0.000718441 + 3 N : 0.000410960 -0.001969130 -0.000141503 + 4 C : -0.000096612 -0.001607604 0.000937484 + 5 C : -0.001426444 -0.000366973 0.000448878 + 6 C : -0.000420694 0.000480173 -0.000103573 + 7 N : 0.001850387 0.000614949 -0.000509209 + 8 C : -0.000177394 0.000843251 0.000351888 + 9 N : 0.000591548 0.000423334 -0.000270723 + 10 C : 0.000480982 0.001453816 0.000095698 + 11 O : 0.000554411 -0.000176293 -0.000384257 + 12 O : -0.000295269 0.000556723 -0.000477881 + 13 C : 0.000351361 -0.000714623 -0.000116730 + 14 C : -0.000678462 -0.001643820 0.000073467 + 15 H : 0.000110929 -0.000762816 0.000032739 + 16 H : -0.000084041 -0.000042336 -0.000137246 + 17 H : -0.000090736 -0.000161491 -0.000038438 + 18 H : -0.000258067 -0.000366072 0.000190787 + 19 H : -0.000256388 0.000132320 -0.000110809 + 20 H : -0.000110790 -0.000003143 0.000137936 + 21 H : -0.000126606 0.000251804 -0.000030018 + 22 H : 0.000058644 0.000255680 -0.000071363 + 23 H : 0.000138350 -0.000013890 0.000216316 + 24 H : -0.000133971 0.000110030 -0.000182808 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002414365 0.0001466362 -0.0003258833 + +Norm of the Cartesian gradient ... 0.0059460401 +RMS gradient ... 0.0007007475 +MAX gradient ... 0.0019691298 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.746 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.460 sec ( 3.9%) +RI-J Coulomb gradient .... 2.506 sec ( 21.3%) +XC gradient .... 8.751 sec ( 74.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143297847 Eh +Current gradient norm .... 0.005946040 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 .... 0.997820779 +Lowest eigenvalues of augmented Hessian: + -0.000102181 0.000996939 0.006482837 0.013780826 0.015753662 +Length of the computed step .... 0.066126618 +The final length of the internal step .... 0.066126618 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0060618172 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106500876 RMS(Int)= 0.9961115824 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000051314 +Previously predicted energy change .... -0.000058768 +Actually observed energy change .... -0.000077396 +Ratio of predicted to observed change .... 1.316974854 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000773957 0.0000050000 NO + RMS gradient 0.0003481793 0.0001000000 NO + MAX gradient 0.0012653069 0.0003000000 NO + RMS step 0.0060618172 0.0020000000 NO + MAX step 0.0212898407 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0028 Max(Angles) 0.37 + Max(Dihed) 1.22 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,N 0) 1.4135 -0.000608 0.0010 1.4145 + 2. B(N 2,C 1) 1.4000 -0.000281 0.0001 1.4001 + 3. B(C 3,N 0) 1.4252 -0.000096 -0.0003 1.4249 + 4. B(C 4,C 3) 1.4383 -0.000340 0.0005 1.4387 + 5. B(C 5,C 4) 1.3949 -0.000352 0.0006 1.3954 + 6. B(C 5,N 2) 1.3772 0.000010 -0.0004 1.3768 + 7. B(N 6,C 4) 1.3859 -0.001265 0.0023 1.3882 + 8. B(C 7,N 6) 1.3664 0.000103 -0.0006 1.3658 + 9. B(N 8,C 7) 1.3352 -0.000188 0.0000 1.3352 + 10. B(N 8,C 5) 1.3595 -0.001010 0.0015 1.3610 + 11. B(C 9,N 2) 1.4546 -0.000882 0.0020 1.4566 + 12. B(O 10,C 1) 1.2266 0.000612 -0.0005 1.2261 + 13. B(O 11,C 3) 1.2336 0.000559 -0.0004 1.2332 + 14. B(C 12,N 6) 1.4524 -0.000254 0.0004 1.4528 + 15. B(C 13,N 0) 1.4574 -0.001205 0.0028 1.4602 + 16. B(H 14,C 7) 1.0982 -0.000027 0.0001 1.0984 + 17. B(H 15,C 9) 1.1061 0.000067 -0.0001 1.1060 + 18. B(H 16,C 9) 1.1047 0.000148 -0.0003 1.1044 + 19. B(H 17,C 9) 1.1097 0.000193 -0.0004 1.1092 + 20. B(H 18,C 12) 1.1054 0.000056 -0.0001 1.1053 + 21. B(H 19,C 12) 1.1088 0.000108 -0.0002 1.1086 + 22. B(H 20,C 12) 1.1060 0.000106 -0.0002 1.1058 + 23. B(H 21,C 13) 1.1075 0.000036 0.0002 1.1077 + 24. B(H 22,C 13) 1.1078 0.000252 -0.0008 1.1070 + 25. B(H 23,C 13) 1.1043 0.000133 -0.0002 1.1041 + 26. A(C 3,N 0,C 13) 117.89 0.001107 -0.37 117.52 + 27. A(C 1,N 0,C 13) 114.93 -0.000424 0.09 115.02 + 28. A(C 1,N 0,C 3) 127.18 -0.000683 0.29 127.47 + 29. A(N 0,C 1,N 2) 117.05 0.000914 -0.25 116.79 + 30. A(N 0,C 1,O 10) 121.42 -0.000542 0.19 121.61 + 31. A(N 2,C 1,O 10) 121.53 -0.000374 0.16 121.69 + 32. A(C 1,N 2,C 9) 118.54 0.000308 -0.15 118.38 + 33. A(C 1,N 2,C 5) 119.74 -0.000693 0.26 120.00 + 34. A(C 5,N 2,C 9) 121.72 0.000386 -0.12 121.60 + 35. A(N 0,C 3,C 4) 110.77 0.000306 -0.12 110.65 + 36. A(N 0,C 3,O 11) 122.58 0.000110 0.01 122.59 + 37. A(C 4,C 3,O 11) 126.64 -0.000420 0.13 126.77 + 38. A(C 3,C 4,N 6) 130.97 -0.000313 0.07 131.05 + 39. A(C 3,C 4,C 5) 123.87 -0.000086 0.04 123.91 + 40. A(C 5,C 4,N 6) 105.11 0.000394 -0.10 105.01 + 41. A(N 2,C 5,C 4) 121.37 0.000241 -0.08 121.30 + 42. A(C 4,C 5,N 8) 111.70 -0.000065 0.05 111.76 + 43. A(N 2,C 5,N 8) 126.92 -0.000176 0.03 126.95 + 44. A(C 7,N 6,C 12) 127.82 -0.000275 0.10 127.92 + 45. A(C 4,N 6,C 12) 126.35 0.000504 -0.12 126.23 + 46. A(C 4,N 6,C 7) 105.78 -0.000233 0.02 105.80 + 47. A(N 8,C 7,H 14) 124.61 -0.000741 0.20 124.81 + 48. A(N 6,C 7,H 14) 121.84 0.000858 -0.29 121.55 + 49. A(N 6,C 7,N 8) 113.55 -0.000117 0.09 113.64 + 50. A(C 5,N 8,C 7) 103.85 0.000019 -0.06 103.79 + 51. A(H 15,C 9,H 17) 108.05 0.000064 -0.11 107.95 + 52. A(N 2,C 9,H 17) 111.12 0.000448 -0.19 110.93 + 53. A(H 15,C 9,H 16) 110.79 -0.000140 0.09 110.88 + 54. A(N 2,C 9,H 16) 107.83 -0.000016 0.01 107.83 + 55. A(H 16,C 9,H 17) 109.33 -0.000360 0.18 109.51 + 56. A(N 2,C 9,H 15) 109.73 0.000003 0.02 109.75 + 57. A(H 19,C 12,H 20) 109.28 -0.000166 0.09 109.37 + 58. A(H 18,C 12,H 20) 109.97 -0.000345 0.15 110.13 + 59. A(N 6,C 12,H 20) 109.05 0.000270 -0.10 108.95 + 60. A(H 18,C 12,H 19) 107.82 -0.000001 -0.04 107.78 + 61. A(N 6,C 12,H 19) 110.84 -0.000039 0.01 110.85 + 62. A(N 6,C 12,H 18) 109.87 0.000270 -0.11 109.77 + 63. A(H 21,C 13,H 23) 110.40 -0.000217 0.08 110.47 + 64. A(N 0,C 13,H 23) 107.07 -0.000238 0.07 107.15 + 65. A(H 21,C 13,H 22) 107.74 -0.000010 -0.07 107.67 + 66. A(N 0,C 13,H 22) 110.41 0.000068 -0.07 110.35 + 67. A(H 22,C 13,H 23) 110.69 0.000112 0.05 110.74 + 68. A(N 0,C 13,H 21) 110.55 0.000290 -0.05 110.50 + 69. D(N 2,C 1,N 0,C 13) -179.52 0.000110 0.03 -179.49 + 70. D(O 10,C 1,N 0,C 3) 179.92 -0.000113 0.33 180.25 + 71. D(O 10,C 1,N 0,C 13) -0.09 -0.000171 0.50 0.41 + 72. D(N 2,C 1,N 0,C 3) 0.49 0.000168 -0.13 0.36 + 73. D(C 5,N 2,C 1,O 10) 179.73 0.000211 -0.45 179.28 + 74. D(C 5,N 2,C 1,N 0) -0.84 -0.000071 0.01 -0.83 + 75. D(C 9,N 2,C 1,N 0) 179.64 -0.000136 0.50 180.14 + 76. D(C 9,N 2,C 1,O 10) 0.21 0.000146 0.04 0.24 + 77. D(O 11,C 3,N 0,C 13) 1.29 0.000271 -0.87 0.42 + 78. D(O 11,C 3,N 0,C 1) -178.72 0.000212 -0.69 -179.40 + 79. D(C 4,C 3,N 0,C 1) 0.63 -0.000150 0.06 0.69 + 80. D(C 4,C 3,N 0,C 13) -179.36 -0.000090 -0.12 -179.48 + 81. D(N 6,C 4,C 3,N 0) -178.54 0.000202 -0.52 -179.05 + 82. D(C 5,C 4,C 3,O 11) 177.82 -0.000318 0.88 178.70 + 83. D(C 5,C 4,C 3,N 0) -1.49 0.000057 0.10 -1.39 + 84. D(N 6,C 4,C 3,O 11) 0.78 -0.000173 0.27 1.04 + 85. D(N 8,C 5,C 4,N 6) -0.31 -0.000082 0.17 -0.14 + 86. D(N 8,C 5,C 4,C 3) -178.00 0.000046 -0.31 -178.31 + 87. D(N 2,C 5,C 4,C 3) 1.26 0.000014 -0.22 1.05 + 88. D(N 8,C 5,N 2,C 9) -1.33 0.000015 -0.20 -1.53 + 89. D(N 2,C 5,C 4,N 6) 178.95 -0.000114 0.27 179.22 + 90. D(N 8,C 5,N 2,C 1) 179.17 -0.000052 0.29 179.46 + 91. D(C 4,C 5,N 2,C 9) 179.53 0.000051 -0.32 179.21 + 92. D(C 4,C 5,N 2,C 1) 0.03 -0.000016 0.17 0.20 + 93. D(C 12,N 6,C 4,C 5) 177.94 0.000064 -0.17 177.77 + 94. D(C 12,N 6,C 4,C 3) -4.61 -0.000067 0.36 -4.24 + 95. D(C 7,N 6,C 4,C 5) 0.47 0.000153 -0.41 0.06 + 96. D(C 7,N 6,C 4,C 3) 177.93 0.000021 0.13 178.06 + 97. D(H 14,C 7,N 6,C 4) 179.61 -0.000081 0.24 179.85 + 98. D(N 8,C 7,N 6,C 12) -177.93 -0.000121 0.29 -177.64 + 99. D(N 8,C 7,N 6,C 4) -0.51 -0.000185 0.52 0.01 + 100. D(H 14,C 7,N 6,C 12) 2.19 -0.000017 0.01 2.20 + 101. D(C 5,N 8,C 7,H 14) -179.81 0.000028 -0.15 -179.96 + 102. D(C 5,N 8,C 7,N 6) 0.31 0.000132 -0.42 -0.11 + 103. D(C 7,N 8,C 5,C 4) 0.01 -0.000028 0.16 0.17 + 104. D(C 7,N 8,C 5,N 2) -179.20 0.000002 0.05 -179.15 + 105. D(H 17,C 9,N 2,C 1) 72.29 0.000328 -1.22 71.07 + 106. D(H 16,C 9,N 2,C 5) 12.58 0.000081 -0.63 11.96 + 107. D(H 16,C 9,N 2,C 1) -167.91 0.000142 -1.10 -169.01 + 108. D(H 15,C 9,N 2,C 5) 133.34 -0.000097 -0.50 132.84 + 109. D(H 15,C 9,N 2,C 1) -47.15 -0.000036 -0.98 -48.12 + 110. D(H 20,C 12,N 6,C 4) 167.07 0.000034 -0.15 166.92 + 111. D(H 19,C 12,N 6,C 7) 104.32 -0.000122 0.18 104.50 + 112. D(H 19,C 12,N 6,C 4) -72.60 -0.000022 -0.10 -72.69 + 113. D(H 18,C 12,N 6,C 7) -136.62 0.000024 0.06 -136.56 + 114. D(H 18,C 12,N 6,C 4) 46.47 0.000124 -0.21 46.25 + 115. D(H 23,C 13,N 0,C 1) 179.69 -0.000112 0.85 180.54 + 116. D(H 22,C 13,N 0,C 3) 120.26 -0.000136 1.08 121.34 + 117. D(H 22,C 13,N 0,C 1) -59.73 -0.000083 0.92 -58.82 + 118. D(H 21,C 13,N 0,C 3) -120.61 0.000079 0.91 -119.71 + 119. D(H 21,C 13,N 0,C 1) 59.39 0.000131 0.75 60.14 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.742 %) +Internal coordinates : 0.000 s ( 0.873 %) +B/P matrices and projection : 0.002 s (36.556 %) +Hessian update/contruction : 0.000 s ( 9.777 %) +Making the step : 0.001 s (29.201 %) +Converting the step to Cartesian: 0.000 s ( 3.121 %) +Storing new data : 0.000 s ( 0.982 %) +Checking convergence : 0.000 s ( 1.331 %) +Final printing : 0.001 s (17.394 %) +Total time : 0.005 s + +Time for energy+gradient : 31.180 s +Time for complete geometry iter : 31.213 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.533329 0.655246 -0.082552 + C 1.703781 -0.747352 -0.148685 + N 0.542434 -1.526663 -0.084229 + C 0.310141 1.374049 0.049961 + C -0.804508 0.467806 0.130163 + C -0.685957 -0.920564 0.054817 + N -2.167127 0.706473 0.245767 + C -2.762309 -0.522783 0.234278 + N -1.898651 -1.534790 0.121515 + C 0.676198 -2.975776 -0.146416 + O 2.814325 -1.255001 -0.259202 + O 0.264373 2.605858 0.088001 + C -2.801426 2.004148 0.401930 + C 2.766978 1.432079 -0.165168 + H -3.851991 -0.634512 0.314977 + H 1.338930 -3.254181 -0.987012 + H -0.333048 -3.403043 -0.282639 + H 1.123685 -3.372891 0.787603 + H -2.371550 2.719992 -0.322333 + H -2.628695 2.407722 1.419864 + H -3.888334 1.895500 0.230104 + H 3.286688 1.233867 -1.123065 + H 3.454980 1.150192 0.654970 + H 2.486354 2.497323 -0.091348 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.897572 1.238235 -0.156000 + 1 C 6.0000 0 12.011 3.219680 -1.412290 -0.280974 + 2 N 7.0000 0 14.007 1.025051 -2.884976 -0.159169 + 3 C 6.0000 0 12.011 0.586082 2.596576 0.094413 + 4 C 6.0000 0 12.011 -1.520300 0.884025 0.245973 + 5 C 6.0000 0 12.011 -1.296271 -1.739614 0.103588 + 6 N 7.0000 0 14.007 -4.095277 1.335041 0.464432 + 7 C 6.0000 0 12.011 -5.220008 -0.987917 0.442721 + 8 N 7.0000 0 14.007 -3.587931 -2.900333 0.229630 + 9 C 6.0000 0 12.011 1.277830 -5.623402 -0.276687 + 10 O 8.0000 0 15.999 5.318304 -2.371608 -0.489820 + 11 O 8.0000 0 15.999 0.499592 4.924358 0.166297 + 12 C 6.0000 0 12.011 -5.293928 3.787290 0.759538 + 13 C 6.0000 0 12.011 5.228830 2.706237 -0.312123 + 14 H 1.0000 0 1.008 -7.279209 -1.199053 0.595220 + 15 H 1.0000 0 1.008 2.530211 -6.149510 -1.865183 + 16 H 1.0000 0 1.008 -0.629369 -6.430818 -0.534110 + 17 H 1.0000 0 1.008 2.123458 -6.373839 1.488354 + 18 H 1.0000 0 1.008 -4.481579 5.140041 -0.609121 + 19 H 1.0000 0 1.008 -4.967514 4.549935 2.683154 + 20 H 1.0000 0 1.008 -7.347886 3.581977 0.434834 + 21 H 1.0000 0 1.008 6.210941 2.331670 -2.122286 + 22 H 1.0000 0 1.008 6.528967 2.173548 1.237713 + 23 H 1.0000 0 1.008 4.698528 4.719256 -0.172623 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414463276401 0.00000000 0.00000000 + N 2 1 0 1.400074768045 116.73346055 0.00000000 + C 1 2 3 1.424930313904 127.44569112 0.35847001 + C 4 1 2 1.438802070623 110.63883807 0.70276043 + C 3 2 1 1.376820527213 119.97888532 359.16591010 + N 5 4 1 1.388184816824 131.05560251 180.94883229 + C 7 5 4 1.365812646673 105.80162394 178.06222363 + N 8 7 5 1.335207639770 113.64058860 0.02415355 + C 3 2 1 1.456601414859 118.39969748 180.12150540 + O 2 1 3 1.226062925378 121.59703342 179.88667902 + O 4 1 2 1.233246416366 122.58745510 180.60483644 + C 7 5 4 1.452818193876 126.23348931 355.76329231 + C 1 2 3 1.460199978468 115.02960391 180.52807220 + H 8 7 5 1.098363590253 121.55126753 179.85880567 + H 10 3 2 1.106039718386 109.74849367 311.87254170 + H 10 3 2 1.104396268788 107.83239073 190.98731578 + H 10 3 2 1.109205214995 110.93289531 71.07105664 + H 13 7 5 1.105343802216 109.76940035 46.25199507 + H 13 7 5 1.108556468443 110.84561121 287.30445744 + H 13 7 5 1.105756026152 108.94680085 166.91399667 + H 14 1 2 1.107679728137 110.49481735 60.14184518 + H 14 1 2 1.106993136604 110.34611255 301.18193351 + H 14 1 2 1.104057737152 107.14430090 180.54163389 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672948218887 0.00000000 0.00000000 + N 2 1 0 2.645757878617 116.73346055 0.00000000 + C 1 2 3 2.692728053201 127.44569112 0.35847001 + C 4 1 2 2.718941874396 110.63883807 0.70276043 + C 3 2 1 2.601813731993 119.97888532 359.16591010 + N 5 4 1 2.623289127065 131.05560251 180.94883229 + C 7 5 4 2.581011852458 105.80162394 178.06222363 + N 8 7 5 2.523176771084 113.64058860 0.02415355 + C 3 2 1 2.752577760366 118.39969748 180.12150540 + O 2 1 3 2.316923151919 121.59703342 179.88667902 + O 4 1 2 2.330497982572 122.58745510 180.60483644 + C 7 5 4 2.745428508803 126.23348931 355.76329231 + C 1 2 3 2.759378060063 115.02960391 180.52807220 + H 8 7 5 2.075606381048 121.55126753 179.85880567 + H 10 3 2 2.090112160989 109.74849367 311.87254170 + H 10 3 2 2.087006491334 107.83239073 190.98731578 + H 10 3 2 2.096094082658 110.93289531 71.07105664 + H 13 7 5 2.088797070016 109.76940035 46.25199507 + H 13 7 5 2.094868129345 110.84561121 287.30445744 + H 13 7 5 2.089576060361 108.94680085 166.91399667 + H 14 1 2 2.093211330274 110.49481735 60.14184518 + H 14 1 2 2.091913860311 110.34611255 301.18193351 + H 14 1 2 2.086366759254 107.14430090 180.54163389 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5625 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14141 + la=0 lb=0: 1685 shell pairs + la=1 lb=0: 2038 shell pairs + la=1 lb=1: 648 shell pairs + la=2 lb=0: 717 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.358116748008 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.235e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116115 +Total number of batches ... 1827 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4838 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1136825612355779 0.00e+00 5.29e-05 1.65e-03 5.32e-03 0.700 1.9 + 2 -679.1137610890956466 -7.85e-05 4.87e-05 1.53e-03 4.10e-03 0.700 1.5 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -679.1138209163385682 -5.98e-05 1.24e-04 3.87e-03 2.98e-03 1.5 + *** Restarting incremental Fock matrix formation *** + 4 -679.1139596457416019 -1.39e-04 5.82e-05 2.03e-03 2.16e-04 2.0 + 5 -679.1139410836707384 1.86e-05 4.56e-05 1.61e-03 7.82e-04 1.5 + 6 -679.1139618982357433 -2.08e-05 9.41e-06 3.98e-04 5.38e-05 1.5 + 7 -679.1139614514360119 4.47e-07 6.94e-06 3.05e-04 1.68e-04 1.4 + 8 -679.1139619612457636 -5.10e-07 3.72e-06 1.44e-04 2.56e-05 1.4 + 9 -679.1139619045701465 5.67e-08 2.49e-06 9.77e-05 4.92e-05 1.4 + 10 -679.1139619780200292 -7.34e-08 5.00e-07 1.97e-05 3.41e-06 1.4 + 11 -679.1139619820215785 -4.00e-09 3.11e-07 1.45e-05 6.39e-06 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11396198101681 Eh -18479.63039 eV + +Components: +Nuclear Repulsion : 924.35811674800755 Eh 25153.06311 eV +Electronic Energy : -1603.47207872902436 Eh -43632.69351 eV +One Electron Energy: -2758.48480913336243 Eh -75062.18774 eV +Two Electron Energy: 1155.01273040433807 Eh 31429.49424 eV + +Virial components: +Potential Energy : -1351.64026878115305 Eh -36780.00157 eV +Kinetic Energy : 672.52630680013624 Eh 18300.37118 eV +Virial Ratio : 2.00979538661056 + +DFT components: +N(Alpha) : 51.000053909941 electrons +N(Beta) : 51.000053909941 electrons +N(Total) : 102.000107819882 electrons +E(X) : -87.622041700989 Eh +E(C) : -3.472300099412 Eh +E(XC) : -91.094341800401 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.0015e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4510e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1056e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9822e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.3944e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.4562e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029378677 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143340657603 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000361601 0.000233866 -0.000022652 + 2 C : 0.000364910 -0.000153705 -0.000037217 + 3 N : 0.000148685 -0.000425201 -0.000030866 + 4 C : 0.000164212 0.000407180 -0.000002511 + 5 C : -0.000386599 0.000005466 0.000032242 + 6 C : -0.000604877 -0.000098490 0.000044757 + 7 N : -0.000352996 -0.000001195 0.000029939 + 8 C : 0.000013924 -0.000113153 -0.000005703 + 9 N : -0.000411895 -0.000314461 0.000016517 + 10 C : 0.000110970 -0.000558279 -0.000031148 + 11 O : 0.000439754 -0.000198940 -0.000046847 + 12 O : 0.000133808 0.000530246 -0.000002182 + 13 C : -0.000411337 0.000381884 0.000064113 + 14 C : 0.000438514 0.000282789 -0.000028435 + 15 H : -0.000094716 -0.000055985 0.000003772 + 16 H : 0.000030486 -0.000106736 -0.000027233 + 17 H : 0.000015623 -0.000128379 -0.000012986 + 18 H : 0.000031565 -0.000122486 0.000025653 + 19 H : -0.000087798 0.000098793 -0.000007956 + 20 H : -0.000094332 0.000093556 0.000051597 + 21 H : -0.000079598 0.000077057 0.000005473 + 22 H : 0.000099560 0.000048785 -0.000035061 + 23 H : 0.000104006 0.000045634 0.000019827 + 24 H : 0.000066529 0.000071753 -0.000003092 + +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 ... 0.0018091150 +RMS gradient ... 0.0002132062 +MAX gradient ... 0.0006048775 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000779589 0.000000914 0.000316205 + 2 C : -0.000303592 -0.000271354 -0.000358988 + 3 N : -0.000001383 0.000358007 0.000091444 + 4 C : 0.000395638 -0.000051588 -0.000737249 + 5 C : 0.000519139 -0.000126637 0.000138155 + 6 C : 0.000095284 -0.000167312 -0.000055372 + 7 N : -0.000256440 0.000172954 0.000375229 + 8 C : 0.000045763 0.000584027 -0.000688216 + 9 N : -0.000327294 -0.000327821 0.000483610 + 10 C : 0.000175031 0.000223074 -0.000024446 + 11 O : 0.000401061 -0.000187605 0.000092604 + 12 O : 0.000133630 0.000133781 0.000236041 + 13 C : 0.000053654 -0.000135526 0.000180464 + 14 C : 0.000026140 -0.000108395 0.000213775 + 15 H : 0.000009206 -0.000269220 -0.000027019 + 16 H : 0.000008360 0.000003473 0.000064598 + 17 H : -0.000001323 -0.000085617 0.000009481 + 18 H : -0.000166983 -0.000143556 0.000005577 + 19 H : -0.000029530 -0.000020476 -0.000020440 + 20 H : -0.000051697 0.000052379 -0.000017317 + 21 H : 0.000013158 -0.000023751 -0.000005390 + 22 H : 0.000099142 0.000122954 -0.000023676 + 23 H : -0.000035897 0.000099102 -0.000186075 + 24 H : -0.000021477 0.000168194 -0.000062998 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002156197 0.0001225565 -0.0003446179 + +Norm of the Cartesian gradient ... 0.0021030656 +RMS gradient ... 0.0002478487 +MAX gradient ... 0.0007795893 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.859 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.454 sec ( 3.8%) +RI-J Coulomb gradient .... 2.529 sec ( 21.3%) +XC gradient .... 8.849 sec ( 74.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143340658 Eh +Current gradient norm .... 0.002103066 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 .... 0.998820471 +Lowest eigenvalues of augmented Hessian: + -0.000017419 0.000964205 0.006506611 0.012774942 0.015748127 +Length of the computed step .... 0.048613159 +The final length of the internal step .... 0.048613159 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0044563610 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0088879952 RMS(Int)= 0.0044556251 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000008730 +Previously predicted energy change .... -0.000051314 +Actually observed energy change .... -0.000042811 +Ratio of predicted to observed change .... 0.834291442 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000428107 0.0000050000 NO + RMS gradient 0.0001427648 0.0001000000 NO + MAX gradient 0.0005589237 0.0003000000 NO + RMS step 0.0044563610 0.0020000000 NO + MAX step 0.0177458013 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.09 + Max(Dihed) 1.02 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,N 0) 1.4145 0.000270 -0.0002 1.4143 + 2. B(N 2,C 1) 1.4001 -0.000111 0.0001 1.4002 + 3. B(C 3,N 0) 1.4249 -0.000559 0.0006 1.4255 + 4. B(C 4,C 3) 1.4388 0.000031 0.0000 1.4388 + 5. B(C 5,C 4) 1.3955 0.000114 -0.0000 1.3954 + 6. B(C 5,N 2) 1.3768 -0.000051 0.0000 1.3768 + 7. B(N 6,C 4) 1.3882 0.000368 -0.0001 1.3881 + 8. B(C 7,N 6) 1.3658 -0.000057 0.0000 1.3658 + 9. B(N 8,C 7) 1.3352 0.000057 -0.0000 1.3352 + 10. B(N 8,C 5) 1.3610 0.000246 -0.0001 1.3610 + 11. B(C 9,N 2) 1.4566 -0.000000 0.0001 1.4567 + 12. B(O 10,C 1) 1.2261 0.000433 -0.0002 1.2258 + 13. B(O 11,C 3) 1.2332 0.000136 -0.0001 1.2332 + 14. B(C 12,N 6) 1.4528 -0.000098 0.0001 1.4530 + 15. B(C 13,N 0) 1.4602 0.000212 -0.0000 1.4602 + 16. B(H 14,C 7) 1.0984 0.000016 -0.0000 1.0983 + 17. B(H 15,C 9) 1.1060 -0.000041 0.0001 1.1061 + 18. B(H 16,C 9) 1.1044 0.000031 -0.0001 1.1043 + 19. B(H 17,C 9) 1.1092 -0.000013 -0.0001 1.1091 + 20. B(H 18,C 12) 1.1053 -0.000014 0.0000 1.1053 + 21. B(H 19,C 12) 1.1086 -0.000006 -0.0000 1.1085 + 22. B(H 20,C 12) 1.1058 -0.000008 -0.0000 1.1057 + 23. B(H 21,C 13) 1.1077 0.000041 0.0001 1.1078 + 24. B(H 22,C 13) 1.1070 -0.000184 0.0001 1.1071 + 25. B(H 23,C 13) 1.1041 0.000166 -0.0002 1.1038 + 26. A(C 3,N 0,C 13) 117.52 -0.000521 0.07 117.59 + 27. A(C 1,N 0,C 13) 115.03 0.000292 -0.06 114.97 + 28. A(C 1,N 0,C 3) 127.45 0.000229 -0.01 127.43 + 29. A(N 0,C 1,N 2) 116.73 -0.000189 0.01 116.75 + 30. A(N 0,C 1,O 10) 121.60 0.000096 -0.01 121.58 + 31. A(N 2,C 1,O 10) 121.67 0.000093 -0.00 121.67 + 32. A(C 1,N 2,C 9) 118.40 -0.000066 -0.01 118.39 + 33. A(C 1,N 2,C 5) 119.98 0.000111 -0.01 119.97 + 34. A(C 5,N 2,C 9) 121.61 -0.000044 0.01 121.62 + 35. A(N 0,C 3,C 4) 110.64 -0.000086 -0.00 110.64 + 36. A(N 0,C 3,O 11) 122.59 -0.000090 0.02 122.61 + 37. A(C 4,C 3,O 11) 126.77 0.000176 -0.02 126.75 + 38. A(C 3,C 4,N 6) 131.06 -0.000006 0.00 131.06 + 39. A(C 3,C 4,C 5) 123.91 0.000067 -0.00 123.90 + 40. A(C 5,C 4,N 6) 105.01 -0.000061 -0.00 105.00 + 41. A(N 2,C 5,C 4) 121.28 -0.000132 0.00 121.29 + 42. A(C 4,C 5,N 8) 111.76 0.000027 -0.00 111.75 + 43. A(N 2,C 5,N 8) 126.96 0.000105 -0.00 126.95 + 44. A(C 7,N 6,C 12) 127.92 -0.000159 0.02 127.94 + 45. A(C 4,N 6,C 12) 126.23 0.000208 -0.03 126.20 + 46. A(C 4,N 6,C 7) 105.80 -0.000046 0.01 105.81 + 47. A(N 8,C 7,H 14) 124.81 -0.000362 0.06 124.87 + 48. A(N 6,C 7,H 14) 121.55 0.000205 -0.05 121.50 + 49. A(N 6,C 7,N 8) 113.64 0.000157 -0.02 113.63 + 50. A(C 5,N 8,C 7) 103.79 -0.000078 0.01 103.80 + 51. A(H 15,C 9,H 17) 107.95 -0.000005 -0.02 107.92 + 52. A(N 2,C 9,H 17) 110.93 0.000195 -0.05 110.88 + 53. A(H 15,C 9,H 16) 110.88 -0.000028 0.00 110.88 + 54. A(N 2,C 9,H 16) 107.83 0.000046 -0.01 107.82 + 55. A(H 16,C 9,H 17) 109.51 -0.000205 0.07 109.58 + 56. A(N 2,C 9,H 15) 109.75 -0.000002 0.02 109.77 + 57. A(H 19,C 12,H 20) 109.37 -0.000037 0.01 109.38 + 58. A(H 18,C 12,H 20) 110.13 0.000009 0.02 110.14 + 59. A(N 6,C 12,H 20) 108.95 -0.000075 0.01 108.95 + 60. A(H 18,C 12,H 19) 107.78 -0.000013 -0.01 107.77 + 61. A(N 6,C 12,H 19) 110.85 0.000126 -0.02 110.83 + 62. A(N 6,C 12,H 18) 109.77 -0.000009 -0.01 109.76 + 63. A(H 21,C 13,H 23) 110.47 -0.000140 -0.02 110.45 + 64. A(N 0,C 13,H 23) 107.14 -0.000031 -0.01 107.13 + 65. A(H 21,C 13,H 22) 107.67 -0.000118 -0.01 107.66 + 66. A(N 0,C 13,H 22) 110.35 0.000142 -0.06 110.29 + 67. A(H 22,C 13,H 23) 110.74 -0.000030 0.09 110.83 + 68. A(N 0,C 13,H 21) 110.49 0.000182 0.02 110.51 + 69. D(N 2,C 1,N 0,C 13) -179.47 -0.000037 -0.04 -179.51 + 70. D(O 10,C 1,N 0,C 3) -179.75 0.000053 -0.20 -179.96 + 71. D(O 10,C 1,N 0,C 13) 0.41 0.000061 -0.11 0.30 + 72. D(N 2,C 1,N 0,C 3) 0.36 -0.000045 -0.13 0.23 + 73. D(C 5,N 2,C 1,O 10) 179.28 -0.000082 0.16 179.44 + 74. D(C 5,N 2,C 1,N 0) -0.83 0.000016 0.09 -0.75 + 75. D(C 9,N 2,C 1,N 0) -179.88 0.000033 -0.04 -179.92 + 76. D(C 9,N 2,C 1,O 10) 0.23 -0.000065 0.03 0.26 + 77. D(O 11,C 3,N 0,C 13) 0.43 -0.000122 0.06 0.49 + 78. D(O 11,C 3,N 0,C 1) -179.40 -0.000114 0.14 -179.26 + 79. D(C 4,C 3,N 0,C 1) 0.70 0.000071 0.07 0.77 + 80. D(C 4,C 3,N 0,C 13) -179.47 0.000064 -0.01 -179.48 + 81. D(N 6,C 4,C 3,N 0) -179.05 -0.000077 0.00 -179.05 + 82. D(C 5,C 4,C 3,O 11) 178.71 0.000118 -0.04 178.67 + 83. D(C 5,C 4,C 3,N 0) -1.39 -0.000078 0.03 -1.36 + 84. D(N 6,C 4,C 3,O 11) 1.05 0.000118 -0.07 0.98 + 85. D(N 8,C 5,C 4,N 6) -0.15 0.000024 0.01 -0.14 + 86. D(N 8,C 5,C 4,C 3) -178.32 0.000024 -0.01 -178.34 + 87. D(N 2,C 5,C 4,C 3) 1.04 0.000061 -0.06 0.98 + 88. D(N 8,C 5,N 2,C 9) -1.54 0.000001 0.08 -1.46 + 89. D(N 2,C 5,C 4,N 6) 179.22 0.000061 -0.04 179.17 + 90. D(N 8,C 5,N 2,C 1) 179.45 0.000019 -0.06 179.39 + 91. D(C 4,C 5,N 2,C 9) 179.20 -0.000041 0.13 179.34 + 92. D(C 4,C 5,N 2,C 1) 0.19 -0.000024 -0.00 0.19 + 93. D(C 12,N 6,C 4,C 5) 177.77 -0.000092 0.11 177.88 + 94. D(C 12,N 6,C 4,C 3) -4.24 -0.000090 0.13 -4.11 + 95. D(C 7,N 6,C 4,C 5) 0.07 -0.000168 0.24 0.31 + 96. D(C 7,N 6,C 4,C 3) 178.06 -0.000166 0.27 178.33 + 97. D(H 14,C 7,N 6,C 4) 179.86 0.000049 -0.04 179.81 + 98. D(N 8,C 7,N 6,C 12) -177.63 0.000183 -0.28 -177.91 + 99. D(N 8,C 7,N 6,C 4) 0.02 0.000272 -0.42 -0.39 + 100. D(H 14,C 7,N 6,C 12) 2.21 -0.000040 0.09 2.30 + 101. D(C 5,N 8,C 7,H 14) -179.94 -0.000021 0.05 -179.89 + 102. D(C 5,N 8,C 7,N 6) -0.11 -0.000251 0.41 0.30 + 103. D(C 7,N 8,C 5,C 4) 0.16 0.000133 -0.26 -0.10 + 104. D(C 7,N 8,C 5,N 2) -179.16 0.000095 -0.21 -179.37 + 105. D(H 17,C 9,N 2,C 1) 71.07 0.000162 -0.66 70.41 + 106. D(H 16,C 9,N 2,C 5) 11.96 0.000071 -0.75 11.20 + 107. D(H 16,C 9,N 2,C 1) -169.01 0.000055 -0.62 -169.63 + 108. D(H 15,C 9,N 2,C 5) 132.84 0.000063 -0.75 132.10 + 109. D(H 15,C 9,N 2,C 1) -48.13 0.000048 -0.61 -48.74 + 110. D(H 20,C 12,N 6,C 4) 166.91 -0.000042 0.05 166.96 + 111. D(H 19,C 12,N 6,C 7) 104.50 0.000041 -0.11 104.39 + 112. D(H 19,C 12,N 6,C 4) -72.70 -0.000057 0.05 -72.64 + 113. D(H 18,C 12,N 6,C 7) -136.55 0.000098 -0.13 -136.68 + 114. D(H 18,C 12,N 6,C 4) 46.25 -0.000001 0.03 46.28 + 115. D(H 23,C 13,N 0,C 1) -179.46 -0.000045 0.88 -178.58 + 116. D(H 22,C 13,N 0,C 3) 121.33 -0.000012 1.02 122.35 + 117. D(H 22,C 13,N 0,C 1) -58.82 -0.000019 0.95 -57.87 + 118. D(H 21,C 13,N 0,C 3) -119.71 0.000046 0.97 -118.73 + 119. D(H 21,C 13,N 0,C 1) 60.14 0.000040 0.90 61.04 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.058 %) +Internal coordinates : 0.000 s ( 0.069 %) +B/P matrices and projection : 0.002 s ( 2.736 %) +Hessian update/contruction : 0.054 s (89.762 %) +Making the step : 0.002 s ( 4.064 %) +Converting the step to Cartesian: 0.000 s ( 0.461 %) +Storing new data : 0.000 s ( 0.140 %) +Checking convergence : 0.000 s ( 0.185 %) +Final printing : 0.002 s ( 2.523 %) +Total time : 0.061 s + +Time for energy+gradient : 31.674 s +Time for complete geometry iter : 31.767 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.533344 0.655620 -0.080453 + C 1.703715 -0.746740 -0.147380 + N 0.542497 -1.526370 -0.082560 + C 0.309383 1.374458 0.050779 + C -0.805129 0.467922 0.130110 + C -0.686085 -0.920442 0.055780 + N -2.167838 0.706173 0.244364 + C -2.762387 -0.523453 0.238520 + N -1.898649 -1.534904 0.121603 + C 0.676654 -2.975507 -0.146561 + O 2.813970 -1.253983 -0.260168 + O 0.262724 2.606200 0.087289 + C -2.802117 2.004425 0.397054 + C 2.767763 1.431242 -0.162583 + H -3.852029 -0.634500 0.320504 + H 1.329685 -3.253686 -0.994901 + H -0.333831 -3.403287 -0.270865 + H 1.136237 -3.371382 0.782021 + H -2.372045 2.718206 -0.329136 + H -2.628840 2.410598 1.413843 + H -3.889068 1.895471 0.225792 + H 3.279426 1.245518 -1.127385 + H 3.461590 1.135517 0.647800 + H 2.489629 2.495605 -0.072167 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.897601 1.238942 -0.152035 + 1 C 6.0000 0 12.011 3.219555 -1.411133 -0.278508 + 2 N 7.0000 0 14.007 1.025170 -2.884422 -0.156016 + 3 C 6.0000 0 12.011 0.584650 2.597350 0.095958 + 4 C 6.0000 0 12.011 -1.521474 0.884244 0.245872 + 5 C 6.0000 0 12.011 -1.296512 -1.739384 0.105410 + 6 N 7.0000 0 14.007 -4.096619 1.334474 0.461781 + 7 C 6.0000 0 12.011 -5.220155 -0.989182 0.450738 + 8 N 7.0000 0 14.007 -3.587926 -2.900547 0.229797 + 9 C 6.0000 0 12.011 1.278691 -5.622893 -0.276961 + 10 O 8.0000 0 15.999 5.317633 -2.369684 -0.491645 + 11 O 8.0000 0 15.999 0.496476 4.925004 0.164953 + 12 C 6.0000 0 12.011 -5.295233 3.787814 0.750323 + 13 C 6.0000 0 12.011 5.230314 2.704656 -0.307237 + 14 H 1.0000 0 1.008 -7.279279 -1.199031 0.605665 + 15 H 1.0000 0 1.008 2.512740 -6.148576 -1.880090 + 16 H 1.0000 0 1.008 -0.630849 -6.431281 -0.511861 + 17 H 1.0000 0 1.008 2.147177 -6.370989 1.477806 + 18 H 1.0000 0 1.008 -4.482515 5.136664 -0.621977 + 19 H 1.0000 0 1.008 -4.967788 4.555371 2.671777 + 20 H 1.0000 0 1.008 -7.349273 3.581921 0.426686 + 21 H 1.0000 0 1.008 6.197216 2.353687 -2.130449 + 22 H 1.0000 0 1.008 6.541457 2.145816 1.224165 + 23 H 1.0000 0 1.008 4.704717 4.716010 -0.136376 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414254920414 0.00000000 0.00000000 + N 2 1 0 1.400162251278 116.74570389 0.00000000 + C 1 2 3 1.425493467308 127.43235646 0.23141277 + C 4 1 2 1.438833201219 110.63679622 0.76955918 + C 3 2 1 1.376843939369 119.97654133 359.25368447 + N 5 4 1 1.388089095213 131.05838723 180.94780167 + C 7 5 4 1.365834322755 105.81110742 178.32240316 + N 8 7 5 1.335195532357 113.62588764 359.60036601 + C 3 2 1 1.456739770260 118.39167953 180.07812600 + O 2 1 3 1.225839492049 121.58576968 179.81461810 + O 4 1 2 1.233165161634 122.60910818 180.74100324 + C 7 5 4 1.452955938352 126.19792127 355.89133359 + C 1 2 3 1.460179867771 114.97430868 180.48334273 + H 8 7 5 1.098349207118 121.50358826 179.80382225 + H 10 3 2 1.106125107111 109.76988999 311.25759267 + H 10 3 2 1.104321879477 107.81979799 190.36604509 + H 10 3 2 1.109143479331 110.88139337 70.40644802 + H 13 7 5 1.105349229216 109.76127624 46.28058571 + H 13 7 5 1.108540937666 110.82688803 287.35936981 + H 13 7 5 1.105741202989 108.95381700 166.96083843 + H 14 1 2 1.107761677571 110.51214984 61.04348161 + H 14 1 2 1.107054373841 110.28960672 302.12598686 + H 14 1 2 1.103812573696 107.13200396 181.42059806 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672554483133 0.00000000 0.00000000 + N 2 1 0 2.645923197971 116.74570389 0.00000000 + C 1 2 3 2.693792258906 127.43235646 0.23141277 + C 4 1 2 2.719000702697 110.63679622 0.76955918 + C 3 2 1 2.601857974556 119.97654133 359.25368447 + N 5 4 1 2.623108239435 131.05838723 180.94780167 + C 7 5 4 2.581052814317 105.81110742 178.32240316 + N 8 7 5 2.523153891389 113.62588764 359.60036601 + C 3 2 1 2.752839214184 118.39167953 180.07812600 + O 2 1 3 2.316500924118 121.58576968 179.81461810 + O 4 1 2 2.330344433381 122.60910818 180.74100324 + C 7 5 4 2.745688808139 126.19792127 355.89133359 + C 1 2 3 2.759340056353 114.97430868 180.48334273 + H 8 7 5 2.075579200863 121.50358826 179.80382225 + H 10 3 2 2.090273522294 109.76988999 311.25759267 + H 10 3 2 2.086865915908 107.81979799 190.36604509 + H 10 3 2 2.095977419160 110.88139337 70.40644802 + H 13 7 5 2.088807325560 109.76127624 46.28058571 + H 13 7 5 2.094838780429 110.82688803 287.35936981 + H 13 7 5 2.089548048642 108.95381700 166.96083843 + H 14 1 2 2.093366192262 110.51214984 61.04348161 + H 14 1 2 2.092029581920 110.28960672 302.12598686 + H 14 1 2 2.085903467464 107.13200396 181.42059806 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5625 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14138 + la=0 lb=0: 1685 shell pairs + la=1 lb=0: 2038 shell pairs + la=1 lb=1: 648 shell pairs + la=2 lb=0: 717 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.357897035887 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.240e-04 +Time for diagonalization ... 0.006 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 ... 0.009 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 ... 116115 +Total number of batches ... 1828 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4838 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1138694160425757 0.00e+00 2.81e-05 1.25e-03 4.11e-03 0.700 1.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -679.1138977345591456 -2.83e-05 8.89e-05 3.81e-03 3.18e-03 1.4 + *** Restarting incremental Fock matrix formation *** + 3 -679.1139700849331575 -7.24e-05 1.72e-05 4.70e-04 8.82e-05 1.9 + 4 -679.1139707711462279 -6.86e-07 8.83e-06 2.20e-04 4.81e-05 1.4 + 5 -679.1139704953174032 2.76e-07 7.01e-06 1.70e-04 9.61e-05 1.4 + 6 -679.1139708425263279 -3.47e-07 2.76e-06 1.08e-04 1.78e-05 1.4 + 7 -679.1139708133040358 2.92e-08 1.97e-06 6.36e-05 3.46e-05 1.3 + 8 -679.1139708505505723 -3.72e-08 1.46e-06 4.38e-05 9.72e-06 1.3 + 9 -679.1139708433078113 7.24e-09 1.05e-06 3.25e-05 2.27e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11397085436272 Eh -18479.63063 eV + +Components: +Nuclear Repulsion : 924.35789703588682 Eh 25153.05714 eV +Electronic Energy : -1603.47186789024954 Eh -43632.68777 eV +One Electron Energy: -2758.48520495070670 Eh -75062.19852 eV +Two Electron Energy: 1155.01333706045716 Eh 31429.51075 eV + +Virial components: +Potential Energy : -1351.64057076494100 Eh -36780.00979 eV +Kinetic Energy : 672.52659991057817 Eh 18300.37916 eV +Virial Ratio : 2.00979495970072 + +DFT components: +N(Alpha) : 51.000056975578 electrons +N(Beta) : 51.000056975578 electrons +N(Total) : 102.000113951157 electrons +E(X) : -87.622082033726 Eh +E(C) : -3.472288501494 Eh +E(XC) : -91.094370535220 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.2428e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2467e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0500e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1800e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2714e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.2137e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 15.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029379129 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143349983343 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000361740 0.000233927 -0.000022242 + 2 C : 0.000365047 -0.000153400 -0.000036934 + 3 N : 0.000148700 -0.000425250 -0.000030631 + 4 C : 0.000163876 0.000407275 -0.000002199 + 5 C : -0.000386304 0.000005698 0.000032535 + 6 C : -0.000604193 -0.000098814 0.000045509 + 7 N : -0.000352958 -0.000001295 0.000029542 + 8 C : 0.000012757 -0.000113294 -0.000005290 + 9 N : -0.000411770 -0.000314572 0.000016565 + 10 C : 0.000111126 -0.000558309 -0.000031374 + 11 O : 0.000439715 -0.000198530 -0.000046872 + 12 O : 0.000133375 0.000530345 -0.000002055 + 13 C : -0.000411261 0.000381960 0.000062916 + 14 C : 0.000438925 0.000282258 -0.000027938 + 15 H : -0.000094737 -0.000056009 0.000004097 + 16 H : 0.000030402 -0.000107091 -0.000027670 + 17 H : 0.000015663 -0.000128362 -0.000012658 + 18 H : 0.000031634 -0.000122102 0.000025275 + 19 H : -0.000087803 0.000098767 -0.000008339 + 20 H : -0.000094378 0.000093642 0.000051236 + 21 H : -0.000079647 0.000077068 0.000005219 + 22 H : 0.000099659 0.000049231 -0.000035374 + 23 H : 0.000103742 0.000045054 0.000019371 + 24 H : 0.000066688 0.000071803 -0.000002690 + +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 ... 0.0018087901 +RMS gradient ... 0.0002131680 +MAX gradient ... 0.0006041931 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000482573 -0.000110164 0.000169363 + 2 C : 0.000082937 -0.000266761 -0.000139100 + 3 N : -0.000000316 0.000340853 0.000095154 + 4 C : 0.000215732 0.000093640 -0.000507967 + 5 C : 0.000393276 -0.000067409 0.000281654 + 6 C : 0.000076645 -0.000117628 0.000145234 + 7 N : -0.000272502 0.000046311 -0.000206614 + 8 C : 0.000064597 0.000388980 0.000284185 + 9 N : -0.000292908 -0.000225904 -0.000292617 + 10 C : 0.000046816 0.000061883 -0.000092556 + 11 O : 0.000095950 0.000058464 0.000013777 + 12 O : -0.000044665 0.000091448 0.000169425 + 13 C : 0.000010282 -0.000038377 0.000027836 + 14 C : 0.000107092 -0.000014256 0.000076385 + 15 H : 0.000007469 -0.000166001 0.000007507 + 16 H : 0.000038128 0.000038204 0.000087624 + 17 H : 0.000014284 -0.000057222 0.000019733 + 18 H : -0.000130148 -0.000105267 0.000017322 + 19 H : -0.000012266 0.000006680 -0.000012229 + 20 H : -0.000019183 0.000005605 -0.000018451 + 21 H : 0.000015599 -0.000022254 0.000006190 + 22 H : 0.000078937 0.000068997 0.000001467 + 23 H : 0.000037431 0.000012202 -0.000114757 + 24 H : -0.000030615 -0.000022025 -0.000018565 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001862914 0.0001041758 -0.0003624447 + +Norm of the Cartesian gradient ... 0.0013612124 +RMS gradient ... 0.0001604204 +MAX gradient ... 0.0005079668 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.115 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.494 sec ( 4.1%) +RI-J Coulomb gradient .... 2.517 sec ( 20.8%) +XC gradient .... 9.077 sec ( 74.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143349983 Eh +Current gradient norm .... 0.001361212 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 .... 0.999615901 +Lowest eigenvalues of augmented Hessian: + -0.000007677 0.000930667 0.006516093 0.010030975 0.015746422 +Length of the computed step .... 0.027724375 +The final length of the internal step .... 0.027724375 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0025414893 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0049071734 RMS(Int)= 0.5758683830 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003841 +Previously predicted energy change .... -0.000008730 +Actually observed energy change .... -0.000009326 +Ratio of predicted to observed change .... 1.068202739 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000093257 0.0000050000 NO + RMS gradient 0.0000783631 0.0001000000 YES + MAX gradient 0.0002951592 0.0003000000 YES + RMS step 0.0025414893 0.0020000000 NO + MAX step 0.0112369344 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.07 + Max(Dihed) 0.64 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,N 0) 1.4143 0.000064 -0.0002 1.4141 + 2. B(N 2,C 1) 1.4002 -0.000025 0.0001 1.4003 + 3. B(C 3,N 0) 1.4255 -0.000114 0.0004 1.4259 + 4. B(C 4,C 3) 1.4388 0.000054 -0.0000 1.4388 + 5. B(C 5,C 4) 1.3954 0.000073 -0.0001 1.3954 + 6. B(C 5,N 2) 1.3768 -0.000014 0.0000 1.3769 + 7. B(N 6,C 4) 1.3881 0.000295 -0.0003 1.3878 + 8. B(C 7,N 6) 1.3658 -0.000070 0.0001 1.3659 + 9. B(N 8,C 7) 1.3352 0.000064 -0.0000 1.3352 + 10. B(N 8,C 5) 1.3610 0.000222 -0.0002 1.3608 + 11. B(C 9,N 2) 1.4567 0.000056 -0.0000 1.4567 + 12. B(O 10,C 1) 1.2258 0.000061 -0.0001 1.2257 + 13. B(O 11,C 3) 1.2332 0.000098 -0.0001 1.2331 + 14. B(C 12,N 6) 1.4530 -0.000046 0.0001 1.4531 + 15. B(C 13,N 0) 1.4602 0.000191 -0.0002 1.4599 + 16. B(H 14,C 7) 1.0983 0.000010 -0.0000 1.0983 + 17. B(H 15,C 9) 1.1061 -0.000051 0.0001 1.1062 + 18. B(H 16,C 9) 1.1043 0.000004 -0.0000 1.1043 + 19. B(H 17,C 9) 1.1091 -0.000003 -0.0000 1.1091 + 20. B(H 18,C 12) 1.1053 0.000005 -0.0000 1.1053 + 21. B(H 19,C 12) 1.1085 -0.000019 0.0000 1.1086 + 22. B(H 20,C 12) 1.1057 -0.000012 0.0000 1.1057 + 23. B(H 21,C 13) 1.1078 0.000020 -0.0000 1.1078 + 24. B(H 22,C 13) 1.1071 -0.000063 0.0001 1.1072 + 25. B(H 23,C 13) 1.1038 -0.000012 -0.0001 1.1037 + 26. A(C 3,N 0,C 13) 117.59 -0.000115 0.05 117.64 + 27. A(C 1,N 0,C 13) 114.97 -0.000042 -0.02 114.95 + 28. A(C 1,N 0,C 3) 127.43 0.000157 -0.03 127.40 + 29. A(N 0,C 1,N 2) 116.75 -0.000133 0.03 116.77 + 30. A(N 0,C 1,O 10) 121.59 -0.000045 -0.00 121.58 + 31. A(N 2,C 1,O 10) 121.67 0.000178 -0.03 121.64 + 32. A(C 1,N 2,C 9) 118.39 -0.000036 -0.00 118.39 + 33. A(C 1,N 2,C 5) 119.98 0.000111 -0.02 119.95 + 34. A(C 5,N 2,C 9) 121.63 -0.000075 0.01 121.64 + 35. A(N 0,C 3,C 4) 110.64 -0.000102 0.01 110.65 + 36. A(N 0,C 3,O 11) 122.61 0.000119 -0.01 122.60 + 37. A(C 4,C 3,O 11) 126.75 -0.000017 -0.01 126.75 + 38. A(C 3,C 4,N 6) 131.06 -0.000001 0.00 131.06 + 39. A(C 3,C 4,C 5) 123.91 0.000063 -0.01 123.90 + 40. A(C 5,C 4,N 6) 105.01 -0.000063 0.01 105.01 + 41. A(N 2,C 5,C 4) 121.29 -0.000096 0.02 121.31 + 42. A(C 4,C 5,N 8) 111.75 0.000019 -0.01 111.75 + 43. A(N 2,C 5,N 8) 126.95 0.000077 -0.01 126.94 + 44. A(C 7,N 6,C 12) 127.94 -0.000100 0.02 127.96 + 45. A(C 4,N 6,C 12) 126.20 0.000096 -0.03 126.17 + 46. A(C 4,N 6,C 7) 105.81 0.000003 0.01 105.82 + 47. A(N 8,C 7,H 14) 124.87 -0.000221 0.06 124.93 + 48. A(N 6,C 7,H 14) 121.50 0.000129 -0.04 121.46 + 49. A(N 6,C 7,N 8) 113.63 0.000092 -0.02 113.61 + 50. A(C 5,N 8,C 7) 103.80 -0.000052 0.01 103.82 + 51. A(H 15,C 9,H 17) 107.92 -0.000000 -0.02 107.91 + 52. A(N 2,C 9,H 17) 110.88 0.000133 -0.04 110.84 + 53. A(H 15,C 9,H 16) 110.88 0.000016 -0.01 110.87 + 54. A(N 2,C 9,H 16) 107.82 0.000051 -0.01 107.81 + 55. A(H 16,C 9,H 17) 109.58 -0.000156 0.07 109.65 + 56. A(N 2,C 9,H 15) 109.77 -0.000043 0.01 109.78 + 57. A(H 19,C 12,H 20) 109.38 0.000000 0.01 109.39 + 58. A(H 18,C 12,H 20) 110.14 0.000003 0.01 110.15 + 59. A(N 6,C 12,H 20) 108.95 -0.000053 0.01 108.97 + 60. A(H 18,C 12,H 19) 107.77 -0.000002 -0.01 107.76 + 61. A(N 6,C 12,H 19) 110.83 0.000035 -0.01 110.81 + 62. A(N 6,C 12,H 18) 109.76 0.000018 -0.01 109.75 + 63. A(H 21,C 13,H 23) 110.45 -0.000043 0.00 110.45 + 64. A(N 0,C 13,H 23) 107.13 -0.000091 0.01 107.14 + 65. A(H 21,C 13,H 22) 107.65 -0.000108 0.01 107.67 + 66. A(N 0,C 13,H 22) 110.29 0.000097 -0.04 110.25 + 67. A(H 22,C 13,H 23) 110.83 0.000008 0.03 110.86 + 68. A(N 0,C 13,H 21) 110.51 0.000143 -0.02 110.49 + 69. D(N 2,C 1,N 0,C 13) -179.52 -0.000004 -0.04 -179.55 + 70. D(O 10,C 1,N 0,C 3) -179.95 -0.000010 -0.07 -180.03 + 71. D(O 10,C 1,N 0,C 13) 0.30 0.000004 -0.10 0.20 + 72. D(N 2,C 1,N 0,C 3) 0.23 -0.000017 -0.02 0.22 + 73. D(C 5,N 2,C 1,O 10) 179.44 -0.000024 0.09 179.53 + 74. D(C 5,N 2,C 1,N 0) -0.75 -0.000016 0.03 -0.71 + 75. D(C 9,N 2,C 1,N 0) -179.92 -0.000013 0.02 -179.90 + 76. D(C 9,N 2,C 1,O 10) 0.26 -0.000021 0.08 0.34 + 77. D(O 11,C 3,N 0,C 13) 0.48 -0.000081 0.14 0.62 + 78. D(O 11,C 3,N 0,C 1) -179.26 -0.000068 0.12 -179.14 + 79. D(C 4,C 3,N 0,C 1) 0.77 0.000057 -0.06 0.71 + 80. D(C 4,C 3,N 0,C 13) -179.49 0.000043 -0.04 -179.53 + 81. D(N 6,C 4,C 3,N 0) -179.05 -0.000025 -0.05 -179.10 + 82. D(C 5,C 4,C 3,O 11) 178.67 0.000060 -0.06 178.61 + 83. D(C 5,C 4,C 3,N 0) -1.36 -0.000071 0.13 -1.23 + 84. D(N 6,C 4,C 3,O 11) 0.98 0.000106 -0.23 0.74 + 85. D(N 8,C 5,C 4,N 6) -0.14 0.000032 0.01 -0.13 + 86. D(N 8,C 5,C 4,C 3) -178.33 0.000068 -0.13 -178.46 + 87. D(N 2,C 5,C 4,C 3) 0.98 0.000048 -0.12 0.86 + 88. D(N 8,C 5,N 2,C 9) -1.46 -0.000024 0.06 -1.40 + 89. D(N 2,C 5,C 4,N 6) 179.18 0.000012 0.02 179.20 + 90. D(N 8,C 5,N 2,C 1) 179.39 -0.000021 0.04 179.43 + 91. D(C 4,C 5,N 2,C 9) 179.33 -0.000000 0.04 179.38 + 92. D(C 4,C 5,N 2,C 1) 0.19 0.000002 0.03 0.22 + 93. D(C 12,N 6,C 4,C 5) 177.88 0.000011 -0.02 177.85 + 94. D(C 12,N 6,C 4,C 3) -4.11 -0.000026 0.13 -3.98 + 95. D(C 7,N 6,C 4,C 5) 0.31 0.000040 -0.06 0.25 + 96. D(C 7,N 6,C 4,C 3) 178.32 0.000003 0.09 178.41 + 97. D(H 14,C 7,N 6,C 4) 179.80 -0.000011 0.02 179.83 + 98. D(N 8,C 7,N 6,C 12) -177.91 -0.000082 0.05 -177.86 + 99. D(N 8,C 7,N 6,C 4) -0.40 -0.000105 0.08 -0.32 + 100. D(H 14,C 7,N 6,C 12) 2.29 0.000013 -0.01 2.28 + 101. D(C 5,N 8,C 7,H 14) -179.90 0.000024 -0.03 -179.94 + 102. D(C 5,N 8,C 7,N 6) 0.31 0.000122 -0.08 0.23 + 103. D(C 7,N 8,C 5,C 4) -0.09 -0.000091 0.05 -0.05 + 104. D(C 7,N 8,C 5,N 2) -179.36 -0.000069 0.04 -179.32 + 105. D(H 17,C 9,N 2,C 1) 70.41 0.000132 -0.64 69.76 + 106. D(H 16,C 9,N 2,C 5) 11.20 0.000054 -0.61 10.60 + 107. D(H 16,C 9,N 2,C 1) -169.63 0.000052 -0.60 -170.23 + 108. D(H 15,C 9,N 2,C 5) 132.10 0.000079 -0.62 131.48 + 109. D(H 15,C 9,N 2,C 1) -48.74 0.000077 -0.61 -49.35 + 110. D(H 20,C 12,N 6,C 4) 166.96 0.000015 -0.04 166.92 + 111. D(H 19,C 12,N 6,C 7) 104.39 -0.000028 0.00 104.40 + 112. D(H 19,C 12,N 6,C 4) -72.64 0.000003 -0.03 -72.68 + 113. D(H 18,C 12,N 6,C 7) -136.69 0.000002 -0.02 -136.70 + 114. D(H 18,C 12,N 6,C 4) 46.28 0.000033 -0.06 46.22 + 115. D(H 23,C 13,N 0,C 1) -178.58 0.000008 0.27 -178.31 + 116. D(H 22,C 13,N 0,C 3) 122.35 0.000028 0.27 122.62 + 117. D(H 22,C 13,N 0,C 1) -57.87 0.000017 0.29 -57.58 + 118. D(H 21,C 13,N 0,C 3) -118.73 0.000045 0.25 -118.48 + 119. D(H 21,C 13,N 0,C 1) 61.04 0.000034 0.27 61.31 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.717 %) +Internal coordinates : 0.000 s ( 0.874 %) +B/P matrices and projection : 0.002 s (36.113 %) +Hessian update/contruction : 0.000 s ( 9.796 %) +Making the step : 0.001 s (29.388 %) +Converting the step to Cartesian: 0.000 s ( 3.116 %) +Storing new data : 0.000 s ( 1.009 %) +Checking convergence : 0.000 s ( 1.502 %) +Final printing : 0.001 s (17.462 %) +Total time : 0.004 s + +Time for energy+gradient : 28.843 s +Time for complete geometry iter : 28.877 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.533326 0.655983 -0.079829 + C 1.703462 -0.746227 -0.147008 + N 0.542433 -1.526304 -0.082177 + C 0.308762 1.374562 0.051487 + C -0.805763 0.467959 0.129098 + C -0.686217 -0.920349 0.055800 + N -2.168193 0.705906 0.243584 + C -2.762708 -0.523848 0.237676 + N -1.898431 -1.534977 0.122344 + C 0.677021 -2.975400 -0.146074 + O 2.813459 -1.253462 -0.261107 + O 0.261606 2.606256 0.086176 + C -2.802140 2.004498 0.395855 + C 2.768004 1.430828 -0.161208 + H -3.852422 -0.634174 0.319378 + H 1.321380 -3.254242 -1.000940 + H -0.334421 -3.403822 -0.259529 + H 1.147271 -3.369100 0.778048 + H -2.371279 2.717982 -0.330142 + H -2.628831 2.410598 1.412685 + H -3.889102 1.896163 0.224246 + H 3.277306 1.248513 -1.127899 + H 3.462967 1.130371 0.646621 + H 2.491111 2.494986 -0.065787 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.897566 1.239629 -0.150854 + 1 C 6.0000 0 12.011 3.219077 -1.410165 -0.277805 + 2 N 7.0000 0 14.007 1.025050 -2.884296 -0.155292 + 3 C 6.0000 0 12.011 0.583475 2.597547 0.097297 + 4 C 6.0000 0 12.011 -1.522671 0.884314 0.243959 + 5 C 6.0000 0 12.011 -1.296762 -1.739207 0.105447 + 6 N 7.0000 0 14.007 -4.097290 1.333969 0.460307 + 7 C 6.0000 0 12.011 -5.220761 -0.989929 0.449142 + 8 N 7.0000 0 14.007 -3.587515 -2.900686 0.231197 + 9 C 6.0000 0 12.011 1.279384 -5.622691 -0.276039 + 10 O 8.0000 0 15.999 5.316667 -2.368699 -0.493420 + 11 O 8.0000 0 15.999 0.494364 4.925109 0.162848 + 12 C 6.0000 0 12.011 -5.295276 3.787952 0.748057 + 13 C 6.0000 0 12.011 5.230769 2.703874 -0.304639 + 14 H 1.0000 0 1.008 -7.280023 -1.198415 0.603536 + 15 H 1.0000 0 1.008 2.497046 -6.149626 -1.891503 + 16 H 1.0000 0 1.008 -0.631964 -6.432291 -0.490439 + 17 H 1.0000 0 1.008 2.168027 -6.366677 1.470298 + 18 H 1.0000 0 1.008 -4.481069 5.136242 -0.623878 + 19 H 1.0000 0 1.008 -4.967771 4.555370 2.669587 + 20 H 1.0000 0 1.008 -7.349338 3.583228 0.423764 + 21 H 1.0000 0 1.008 6.193211 2.359347 -2.131420 + 22 H 1.0000 0 1.008 6.544059 2.136091 1.221937 + 23 H 1.0000 0 1.008 4.707518 4.714840 -0.124319 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414091224868 0.00000000 0.00000000 + N 2 1 0 1.400253469179 116.77299704 0.00000000 + C 1 2 3 1.425888437841 127.40319848 0.21735110 + C 4 1 2 1.438790682244 110.65100977 0.70900580 + C 3 2 1 1.376880686858 119.95749634 359.28596905 + N 5 4 1 1.387782780996 131.06280017 180.90138070 + C 7 5 4 1.365934439376 105.81736468 178.41668558 + N 8 7 5 1.335162391187 113.60552224 359.68874503 + C 3 2 1 1.456735073320 118.39442467 180.09673215 + O 2 1 3 1.225723851594 121.58243711 179.75625255 + O 4 1 2 1.233083529300 122.60314390 180.85721250 + C 7 5 4 1.453071222219 126.17019162 356.02009294 + C 1 2 3 1.459943710453 114.95325815 180.44642084 + H 8 7 5 1.098328154830 121.46272744 179.83389175 + H 10 3 2 1.106231122221 109.78274542 310.65237647 + H 10 3 2 1.104279081366 107.80718179 189.77135974 + H 10 3 2 1.109114898731 110.83828868 69.76295835 + H 13 7 5 1.105338051906 109.75357920 46.22185927 + H 13 7 5 1.108556029660 110.81194159 287.32362594 + H 13 7 5 1.105745825801 108.96846353 166.91699869 + H 14 1 2 1.107753947066 110.49434796 61.31230591 + H 14 1 2 1.107175324253 110.25145919 302.41622227 + H 14 1 2 1.103723720918 107.14131244 181.69046598 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672245143382 0.00000000 0.00000000 + N 2 1 0 2.646095574822 116.77299704 0.00000000 + C 1 2 3 2.694538645045 127.40319848 0.21735110 + C 4 1 2 2.718920353479 110.65100977 0.70900580 + C 3 2 1 2.601927417248 119.95749634 359.28596905 + N 5 4 1 2.622529389455 131.06280017 180.90138070 + C 7 5 4 2.581242007312 105.81736468 178.41668558 + N 8 7 5 2.523091263655 113.60552224 359.68874503 + C 3 2 1 2.752830338252 118.39442467 180.09673215 + O 2 1 3 2.316282395328 121.58243711 179.75625255 + O 4 1 2 2.330190170627 122.60314390 180.85721250 + C 7 5 4 2.745906663076 126.17019162 356.02009294 + C 1 2 3 2.758893783697 114.95325815 180.44642084 + H 8 7 5 2.075539417804 121.46272744 179.83389175 + H 10 3 2 2.090473861818 109.78274542 310.65237647 + H 10 3 2 2.086785039200 107.80718179 189.77135974 + H 10 3 2 2.095923409654 110.83828868 69.76295835 + H 13 7 5 2.088786203504 109.75357920 46.22185927 + H 13 7 5 2.094867300164 110.81194159 287.32362594 + H 13 7 5 2.089556784490 108.96846353 166.91699869 + H 14 1 2 2.093351583726 110.49434796 61.31230591 + H 14 1 2 2.092258145073 110.25145919 302.41622227 + H 14 1 2 2.085735560048 107.14131244 181.69046598 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5626 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14138 + la=0 lb=0: 1685 shell pairs + la=1 lb=0: 2038 shell pairs + la=1 lb=1: 648 shell pairs + la=2 lb=0: 718 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.385777097846 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.237e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116117 +Total number of batches ... 1828 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4838 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------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 -679.1139438418305190 0.00e+00 7.02e-05 2.75e-03 1.81e-04 2.0 + *** Restarting incremental Fock matrix formation *** + 2 -679.1139731135200464 -2.93e-05 2.64e-05 8.05e-04 1.80e-04 2.0 + 3 -679.1139751907697928 -2.08e-06 8.54e-06 3.55e-04 7.04e-05 1.4 + 4 -679.1139748826157074 3.08e-07 6.54e-06 2.47e-04 1.45e-04 1.4 + 5 -679.1139752712653035 -3.89e-07 3.65e-06 1.31e-04 1.55e-05 1.4 + 6 -679.1139752187860950 5.25e-08 2.65e-06 9.17e-05 4.21e-05 1.4 + 7 -679.1139752836542129 -6.49e-08 1.25e-06 3.71e-05 7.75e-06 1.3 + 8 -679.1139752786035615 5.05e-09 9.11e-07 3.26e-05 1.60e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11397528374494 Eh -18479.63075 eV + +Components: +Nuclear Repulsion : 924.38577709784579 Eh 25153.81579 eV +Electronic Energy : -1603.49975238159072 Eh -43633.44654 eV +One Electron Energy: -2758.54127129131075 Eh -75063.72416 eV +Two Electron Energy: 1155.04151890972003 Eh 31430.27761 eV + +Virial components: +Potential Energy : -1351.64184761511547 Eh -36780.04453 eV +Kinetic Energy : 672.52787233137053 Eh 18300.41378 eV +Virial Ratio : 2.00979305575774 + +DFT components: +N(Alpha) : 51.000058848345 electrons +N(Beta) : 51.000058848345 electrons +N(Total) : 102.000117696689 electrons +E(X) : -87.622382162242 Eh +E(C) : -3.472308720310 Eh +E(XC) : -91.094690882552 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.0507e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2574e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.1059e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1021e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6020e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.2070e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 13 sec +Finished LeanSCF after 13.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029380467 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143355750619 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000361880 0.000234031 -0.000022157 + 2 C : 0.000365042 -0.000153189 -0.000036806 + 3 N : 0.000148698 -0.000425351 -0.000030548 + 4 C : 0.000163612 0.000407282 -0.000001961 + 5 C : -0.000386836 0.000005443 0.000032342 + 6 C : -0.000604782 -0.000098591 0.000045448 + 7 N : -0.000352742 -0.000001613 0.000029410 + 8 C : 0.000013337 -0.000113287 -0.000005439 + 9 N : -0.000411587 -0.000314511 0.000016901 + 10 C : 0.000111273 -0.000558335 -0.000031242 + 11 O : 0.000439656 -0.000198322 -0.000046981 + 12 O : 0.000133034 0.000530432 -0.000002238 + 13 C : -0.000411095 0.000382019 0.000062712 + 14 C : 0.000439198 0.000281979 -0.000027570 + 15 H : -0.000094755 -0.000056009 0.000004070 + 16 H : 0.000030319 -0.000107406 -0.000027983 + 17 H : 0.000015711 -0.000128359 -0.000012275 + 18 H : 0.000031720 -0.000121745 0.000025000 + 19 H : -0.000087719 0.000098754 -0.000008373 + 20 H : -0.000094403 0.000093668 0.000051208 + 21 H : -0.000079677 0.000077082 0.000005179 + 22 H : 0.000099688 0.000049325 -0.000035404 + 23 H : 0.000103648 0.000044883 0.000019252 + 24 H : 0.000066780 0.000071818 -0.000002544 + +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 ... 0.0018089685 +RMS gradient ... 0.0002131890 +MAX gradient ... 0.0006047821 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000063958 -0.000065435 -0.000027556 + 2 C : 0.000240817 -0.000145118 0.000012045 + 3 N : 0.000036986 0.000136678 -0.000000443 + 4 C : 0.000035093 0.000132802 -0.000072914 + 5 C : 0.000096648 -0.000025969 0.000105469 + 6 C : -0.000010757 -0.000014661 0.000111079 + 7 N : -0.000061648 -0.000057225 -0.000101831 + 8 C : -0.000006768 0.000202479 0.000100452 + 9 N : -0.000080451 -0.000093758 -0.000121824 + 10 C : -0.000079074 -0.000029988 -0.000093741 + 11 O : -0.000116922 0.000169275 -0.000039697 + 12 O : -0.000123507 -0.000001465 -0.000004896 + 13 C : -0.000004517 0.000014939 0.000023973 + 14 C : 0.000070449 0.000003312 -0.000004935 + 15 H : 0.000007372 -0.000073190 0.000004642 + 16 H : 0.000063967 0.000076794 0.000082376 + 17 H : 0.000018625 -0.000034463 0.000016533 + 18 H : -0.000087479 -0.000072005 0.000043116 + 19 H : -0.000002534 0.000003845 -0.000005268 + 20 H : 0.000000729 0.000006931 -0.000011296 + 21 H : 0.000008243 -0.000007853 0.000004034 + 22 H : 0.000024035 0.000023815 0.000007872 + 23 H : 0.000059282 -0.000059235 -0.000028126 + 24 H : -0.000024631 -0.000090503 0.000000936 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001748825 0.0000953281 -0.0003738924 + +Norm of the Cartesian gradient ... 0.0006347377 +RMS gradient ... 0.0000748046 +MAX gradient ... 0.0002408174 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.763 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.459 sec ( 3.9%) +RI-J Coulomb gradient .... 2.512 sec ( 21.4%) +XC gradient .... 8.762 sec ( 74.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143355751 Eh +Current gradient norm .... 0.000634738 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 .... 0.998165124 +Lowest eigenvalues of augmented Hessian: + -0.000013306 0.000980357 0.003500650 0.006705329 0.015746892 +Length of the computed step .... 0.060661990 +The final length of the internal step .... 0.060661990 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0055608755 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0103576551 RMS(Int)= 0.5759425016 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006677 +Previously predicted energy change .... -0.000003841 +Actually observed energy change .... -0.000005767 +Ratio of predicted to observed change .... 1.501360340 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000057673 0.0000050000 NO + RMS gradient 0.0000545428 0.0001000000 YES + MAX gradient 0.0001862052 0.0003000000 YES + RMS step 0.0055608755 0.0020000000 NO + MAX step 0.0277415745 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.17 + Max(Dihed) 1.59 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,N 0) 1.4141 -0.000056 -0.0001 1.4140 + 2. B(N 2,C 1) 1.4003 0.000046 0.0001 1.4004 + 3. B(C 3,N 0) 1.4259 0.000154 0.0004 1.4263 + 4. B(C 4,C 3) 1.4388 0.000031 -0.0001 1.4387 + 5. B(C 5,C 4) 1.3954 -0.000003 -0.0001 1.3953 + 6. B(C 5,N 2) 1.3769 0.000017 -0.0000 1.3769 + 7. B(N 6,C 4) 1.3878 0.000078 -0.0004 1.3874 + 8. B(C 7,N 6) 1.3659 -0.000051 0.0002 1.3661 + 9. B(N 8,C 7) 1.3352 0.000042 -0.0001 1.3351 + 10. B(N 8,C 5) 1.3608 0.000070 -0.0003 1.3605 + 11. B(C 9,N 2) 1.4567 0.000048 0.0001 1.4568 + 12. B(O 10,C 1) 1.2257 -0.000172 -0.0001 1.2256 + 13. B(O 11,C 3) 1.2331 0.000004 -0.0002 1.2329 + 14. B(C 12,N 6) 1.4531 0.000010 0.0002 1.4533 + 15. B(C 13,N 0) 1.4599 0.000047 -0.0002 1.4598 + 16. B(H 14,C 7) 1.0983 0.000000 -0.0000 1.0983 + 17. B(H 15,C 9) 1.1062 -0.000043 0.0002 1.1065 + 18. B(H 16,C 9) 1.1043 -0.000008 -0.0001 1.1042 + 19. B(H 17,C 9) 1.1091 0.000023 -0.0001 1.1090 + 20. B(H 18,C 12) 1.1053 0.000002 -0.0000 1.1053 + 21. B(H 19,C 12) 1.1086 -0.000009 0.0000 1.1086 + 22. B(H 20,C 12) 1.1057 -0.000006 0.0000 1.1057 + 23. B(H 21,C 13) 1.1078 -0.000003 -0.0001 1.1077 + 24. B(H 22,C 13) 1.1072 0.000033 0.0002 1.1073 + 25. B(H 23,C 13) 1.1037 -0.000078 -0.0000 1.1037 + 26. A(C 3,N 0,C 13) 117.64 0.000151 0.00 117.65 + 27. A(C 1,N 0,C 13) 114.95 -0.000186 0.03 114.98 + 28. A(C 1,N 0,C 3) 127.40 0.000035 -0.03 127.37 + 29. A(N 0,C 1,N 2) 116.77 -0.000036 0.02 116.79 + 30. A(N 0,C 1,O 10) 121.58 -0.000107 0.04 121.62 + 31. A(N 2,C 1,O 10) 121.64 0.000144 -0.05 121.59 + 32. A(C 1,N 2,C 9) 118.39 0.000031 -0.01 118.38 + 33. A(C 1,N 2,C 5) 119.96 0.000044 -0.02 119.94 + 34. A(C 5,N 2,C 9) 121.64 -0.000075 0.03 121.67 + 35. A(N 0,C 3,C 4) 110.65 -0.000054 0.03 110.68 + 36. A(N 0,C 3,O 11) 122.60 0.000173 -0.05 122.56 + 37. A(C 4,C 3,O 11) 126.75 -0.000118 0.02 126.77 + 38. A(C 3,C 4,N 6) 131.06 -0.000015 0.03 131.09 + 39. A(C 3,C 4,C 5) 123.90 0.000036 -0.02 123.88 + 40. A(C 5,C 4,N 6) 105.01 -0.000022 0.01 105.02 + 41. A(N 2,C 5,C 4) 121.30 -0.000026 0.03 121.33 + 42. A(C 4,C 5,N 8) 111.75 0.000010 -0.01 111.74 + 43. A(N 2,C 5,N 8) 126.95 0.000015 -0.02 126.93 + 44. A(C 7,N 6,C 12) 127.96 -0.000030 0.06 128.02 + 45. A(C 4,N 6,C 12) 126.17 0.000010 -0.06 126.11 + 46. A(C 4,N 6,C 7) 105.82 0.000019 0.01 105.83 + 47. A(N 8,C 7,H 14) 124.93 -0.000087 0.15 125.08 + 48. A(N 6,C 7,H 14) 121.46 0.000073 -0.12 121.34 + 49. A(N 6,C 7,N 8) 113.61 0.000014 -0.03 113.58 + 50. A(C 5,N 8,C 7) 103.82 -0.000021 0.02 103.84 + 51. A(H 15,C 9,H 17) 107.91 0.000018 -0.04 107.87 + 52. A(N 2,C 9,H 17) 110.84 0.000079 -0.11 110.73 + 53. A(H 15,C 9,H 16) 110.87 0.000052 -0.03 110.85 + 54. A(N 2,C 9,H 16) 107.81 0.000057 -0.03 107.78 + 55. A(H 16,C 9,H 17) 109.65 -0.000104 0.17 109.82 + 56. A(N 2,C 9,H 15) 109.78 -0.000102 0.03 109.82 + 57. A(H 19,C 12,H 20) 109.39 0.000003 0.02 109.41 + 58. A(H 18,C 12,H 20) 110.15 0.000003 0.03 110.18 + 59. A(N 6,C 12,H 20) 108.97 -0.000021 0.02 108.99 + 60. A(H 18,C 12,H 19) 107.76 -0.000004 -0.02 107.74 + 61. A(N 6,C 12,H 19) 110.81 0.000013 -0.03 110.78 + 62. A(N 6,C 12,H 18) 109.75 0.000006 -0.02 109.73 + 63. A(H 21,C 13,H 23) 110.45 0.000014 0.06 110.51 + 64. A(N 0,C 13,H 23) 107.14 -0.000076 0.06 107.20 + 65. A(H 21,C 13,H 22) 107.67 -0.000047 0.04 107.71 + 66. A(N 0,C 13,H 22) 110.25 0.000014 -0.05 110.20 + 67. A(H 22,C 13,H 23) 110.86 0.000038 -0.02 110.84 + 68. A(N 0,C 13,H 21) 110.49 0.000061 -0.09 110.41 + 69. D(N 2,C 1,N 0,C 13) -179.55 0.000013 -0.04 -179.59 + 70. D(O 10,C 1,N 0,C 3) 179.97 -0.000029 0.04 180.01 + 71. D(O 10,C 1,N 0,C 13) 0.20 -0.000028 -0.07 0.13 + 72. D(N 2,C 1,N 0,C 3) 0.22 0.000012 0.07 0.29 + 73. D(C 5,N 2,C 1,O 10) 179.53 0.000028 -0.02 179.51 + 74. D(C 5,N 2,C 1,N 0) -0.71 -0.000014 -0.06 -0.77 + 75. D(C 9,N 2,C 1,N 0) -179.90 -0.000017 0.12 -179.78 + 76. D(C 9,N 2,C 1,O 10) 0.34 0.000025 0.16 0.50 + 77. D(O 11,C 3,N 0,C 13) 0.62 0.000005 0.09 0.71 + 78. D(O 11,C 3,N 0,C 1) -179.14 0.000007 -0.02 -179.16 + 79. D(C 4,C 3,N 0,C 1) 0.71 0.000002 -0.18 0.53 + 80. D(C 4,C 3,N 0,C 13) -179.53 -0.000000 -0.07 -179.60 + 81. D(N 6,C 4,C 3,N 0) -179.10 0.000011 -0.18 -179.28 + 82. D(C 5,C 4,C 3,O 11) 178.61 -0.000020 0.12 178.73 + 83. D(C 5,C 4,C 3,N 0) -1.24 -0.000015 0.29 -0.94 + 84. D(N 6,C 4,C 3,O 11) 0.75 0.000006 -0.35 0.39 + 85. D(N 8,C 5,C 4,N 6) -0.13 0.000013 0.00 -0.13 + 86. D(N 8,C 5,C 4,C 3) -178.46 0.000034 -0.37 -178.83 + 87. D(N 2,C 5,C 4,C 3) 0.86 0.000015 -0.31 0.55 + 88. D(N 8,C 5,N 2,C 9) -1.41 -0.000016 0.04 -1.36 + 89. D(N 2,C 5,C 4,N 6) 179.19 -0.000006 0.06 179.25 + 90. D(N 8,C 5,N 2,C 1) 179.43 -0.000020 0.24 179.67 + 91. D(C 4,C 5,N 2,C 9) 179.38 0.000006 -0.02 179.36 + 92. D(C 4,C 5,N 2,C 1) 0.22 0.000002 0.17 0.39 + 93. D(C 12,N 6,C 4,C 5) 177.86 0.000002 0.02 177.88 + 94. D(C 12,N 6,C 4,C 3) -3.98 -0.000020 0.43 -3.55 + 95. D(C 7,N 6,C 4,C 5) 0.25 0.000015 -0.02 0.23 + 96. D(C 7,N 6,C 4,C 3) 178.42 -0.000007 0.39 178.80 + 97. D(H 14,C 7,N 6,C 4) 179.83 -0.000006 0.06 179.90 + 98. D(N 8,C 7,N 6,C 12) -177.86 -0.000028 0.01 -177.85 + 99. D(N 8,C 7,N 6,C 4) -0.31 -0.000039 0.05 -0.26 + 100. D(H 14,C 7,N 6,C 12) 2.29 0.000006 0.02 2.31 + 101. D(C 5,N 8,C 7,H 14) -179.93 0.000011 -0.04 -179.97 + 102. D(C 5,N 8,C 7,N 6) 0.23 0.000046 -0.04 0.18 + 103. D(C 7,N 8,C 5,C 4) -0.05 -0.000035 0.02 -0.03 + 104. D(C 7,N 8,C 5,N 2) -179.33 -0.000015 -0.04 -179.37 + 105. D(H 17,C 9,N 2,C 1) 69.76 0.000098 -1.59 68.17 + 106. D(H 16,C 9,N 2,C 5) 10.60 0.000049 -1.27 9.32 + 107. D(H 16,C 9,N 2,C 1) -170.23 0.000053 -1.47 -171.70 + 108. D(H 15,C 9,N 2,C 5) 131.48 0.000087 -1.31 130.17 + 109. D(H 15,C 9,N 2,C 1) -49.35 0.000091 -1.50 -50.85 + 110. D(H 20,C 12,N 6,C 4) 166.92 0.000010 -0.11 166.80 + 111. D(H 19,C 12,N 6,C 7) 104.40 -0.000006 -0.04 104.36 + 112. D(H 19,C 12,N 6,C 4) -72.68 0.000008 -0.09 -72.77 + 113. D(H 18,C 12,N 6,C 7) -136.70 0.000001 -0.10 -136.80 + 114. D(H 18,C 12,N 6,C 4) 46.22 0.000015 -0.15 46.07 + 115. D(H 23,C 13,N 0,C 1) -178.31 0.000034 -0.28 -178.59 + 116. D(H 22,C 13,N 0,C 3) 122.62 0.000042 -0.39 122.23 + 117. D(H 22,C 13,N 0,C 1) -57.58 0.000041 -0.30 -57.88 + 118. D(H 21,C 13,N 0,C 3) -118.48 0.000030 -0.43 -118.91 + 119. D(H 21,C 13,N 0,C 1) 61.31 0.000029 -0.33 60.98 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.740 %) +Internal coordinates : 0.000 s ( 0.987 %) +B/P matrices and projection : 0.002 s (36.227 %) +Hessian update/contruction : 0.000 s ( 9.376 %) +Making the step : 0.001 s (29.699 %) +Converting the step to Cartesian: 0.000 s ( 3.185 %) +Storing new data : 0.000 s ( 0.965 %) +Checking convergence : 0.000 s ( 1.346 %) +Final printing : 0.001 s (17.452 %) +Total time : 0.004 s + +Time for energy+gradient : 27.067 s +Time for complete geometry iter : 27.101 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.533181 0.656027 -0.079423 + C 1.703073 -0.746047 -0.147598 + N 0.541948 -1.526347 -0.084770 + C 0.308020 1.374308 0.052616 + C -0.806889 0.467912 0.125525 + C -0.686643 -0.920340 0.053527 + N -2.168822 0.705288 0.242164 + C -2.763090 -0.524810 0.238089 + N -1.898222 -1.535291 0.122806 + C 0.677321 -2.975559 -0.146938 + O 2.812602 -1.254073 -0.261485 + O 0.261523 2.605822 0.088458 + C -2.801740 2.004697 0.393761 + C 2.767690 1.431087 -0.157905 + H -3.852914 -0.633015 0.320926 + H 1.301860 -3.257030 -1.015847 + H -0.335950 -3.405279 -0.235616 + H 1.171437 -3.363250 0.767060 + H -2.369691 2.717193 -0.332462 + H -2.627233 2.410916 1.410358 + H -3.888879 1.897601 0.222487 + H 3.280436 1.244216 -1.121793 + H 3.458622 1.133010 0.654460 + H 2.490958 2.495665 -0.067098 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.897292 1.239711 -0.150089 + 1 C 6.0000 0 12.011 3.218341 -1.409825 -0.278920 + 2 N 7.0000 0 14.007 1.024134 -2.884378 -0.160193 + 3 C 6.0000 0 12.011 0.582073 2.597065 0.099429 + 4 C 6.0000 0 12.011 -1.524799 0.884226 0.237207 + 5 C 6.0000 0 12.011 -1.297566 -1.739191 0.101152 + 6 N 7.0000 0 14.007 -4.098479 1.332800 0.457624 + 7 C 6.0000 0 12.011 -5.221483 -0.991747 0.449923 + 8 N 7.0000 0 14.007 -3.587119 -2.901279 0.232069 + 9 C 6.0000 0 12.011 1.279951 -5.622992 -0.277673 + 10 O 8.0000 0 15.999 5.315048 -2.369855 -0.494136 + 11 O 8.0000 0 15.999 0.494207 4.924291 0.167162 + 12 C 6.0000 0 12.011 -5.294520 3.788328 0.744101 + 13 C 6.0000 0 12.011 5.230177 2.704362 -0.298398 + 14 H 1.0000 0 1.008 -7.280952 -1.196225 0.606463 + 15 H 1.0000 0 1.008 2.460160 -6.154895 -1.919673 + 16 H 1.0000 0 1.008 -0.634853 -6.435044 -0.445250 + 17 H 1.0000 0 1.008 2.213695 -6.355622 1.449533 + 18 H 1.0000 0 1.008 -4.478066 5.134751 -0.628263 + 19 H 1.0000 0 1.008 -4.964751 4.555972 2.665191 + 20 H 1.0000 0 1.008 -7.348917 3.585946 0.420439 + 21 H 1.0000 0 1.008 6.199125 2.351228 -2.119881 + 22 H 1.0000 0 1.008 6.535848 2.141079 1.236751 + 23 H 1.0000 0 1.008 4.707228 4.716123 -0.126796 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413973670022 0.00000000 0.00000000 + N 2 1 0 1.400366139101 116.79078106 0.00000000 + C 1 2 3 1.426317695082 127.37455635 0.29089145 + C 4 1 2 1.438711534762 110.67528226 0.52882739 + C 3 2 1 1.376882616474 119.94163421 359.22854091 + N 5 4 1 1.387376190151 131.08612229 180.71711644 + C 7 5 4 1.366130101541 105.82576929 178.80029556 + N 8 7 5 1.335050095687 113.57664078 359.73050547 + C 3 2 1 1.456848234825 118.38079829 180.22575906 + O 2 1 3 1.225608650612 121.61932308 179.72200194 + O 4 1 2 1.232913183732 122.55476010 180.83846771 + C 7 5 4 1.453282906689 126.10542342 356.44795568 + C 1 2 3 1.459756919810 114.97855907 180.41236030 + H 8 7 5 1.098310630566 121.34058178 179.89103987 + H 10 3 2 1.106470843997 109.81673855 309.15581557 + H 10 3 2 1.104192141832 107.77547714 188.30582327 + H 10 3 2 1.108984684361 110.73159156 68.17375083 + H 13 7 5 1.105313371975 109.73001236 46.07286829 + H 13 7 5 1.108573934088 110.77746113 287.23171274 + H 13 7 5 1.105747421311 108.99122984 166.80394936 + H 14 1 2 1.107658864747 110.40720494 60.98253716 + H 14 1 2 1.107327416450 110.20107023 302.12178213 + H 14 1 2 1.103700075814 107.19744600 181.41337138 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672022996917 0.00000000 0.00000000 + N 2 1 0 2.646308490118 116.79078106 0.00000000 + C 1 2 3 2.695349823671 127.37455635 0.29089145 + C 4 1 2 2.718770786414 110.67528226 0.52882739 + C 3 2 1 2.601931063693 119.94163421 359.22854091 + N 5 4 1 2.621761044109 131.08612229 180.71711644 + C 7 5 4 2.581611755218 105.82576929 178.80029556 + N 8 7 5 2.522879055914 113.57664078 359.73050547 + C 3 2 1 2.753044182506 118.38079829 180.22575906 + O 2 1 3 2.316064697022 121.61932308 179.72200194 + O 4 1 2 2.329868264155 122.55476010 180.83846771 + C 7 5 4 2.746306688751 126.10542342 356.44795568 + C 1 2 3 2.758540800537 114.97855907 180.41236030 + H 8 7 5 2.075506301744 121.34058178 179.89103987 + H 10 3 2 2.090926870323 109.81673855 309.15581557 + H 10 3 2 2.086620747291 107.77547714 188.30582327 + H 10 3 2 2.095677340156 110.73159156 68.17375083 + H 13 7 5 2.088739565194 109.73001236 46.07286829 + H 13 7 5 2.094901134630 110.77746113 287.23171274 + H 13 7 5 2.089559799567 108.99122984 166.80394936 + H 14 1 2 2.093171904182 110.40720494 60.98253716 + H 14 1 2 2.092545557673 110.20107023 302.12178213 + H 14 1 2 2.085690877277 107.19744600 181.41337138 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5626 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14138 + la=0 lb=0: 1685 shell pairs + la=1 lb=0: 2038 shell pairs + la=1 lb=1: 648 shell pairs + la=2 lb=0: 718 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.423036751001 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.222e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116123 +Total number of batches ... 1827 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4838 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1138472053852411 0.00e+00 4.00e-05 1.89e-03 6.97e-03 0.700 1.9 + 2 -679.1138848332667521 -3.76e-05 3.71e-05 1.73e-03 5.39e-03 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -679.1139137108879140 -2.89e-05 2.88e-05 1.31e-03 3.92e-03 0.700 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -679.1139341772596936 -2.05e-05 7.06e-05 3.16e-03 2.78e-03 1.4 + *** Restarting incremental Fock matrix formation *** + 5 -679.1139820510855998 -4.79e-05 3.99e-06 1.29e-04 1.46e-05 1.9 + 6 -679.1139820659969928 -1.49e-08 2.83e-06 7.80e-05 1.69e-05 1.3 + 7 -679.1139820620304590 3.97e-09 2.40e-06 7.33e-05 1.71e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11398207971195 Eh -18479.63094 eV + +Components: +Nuclear Repulsion : 924.42303675100118 Eh 25154.82968 eV +Electronic Energy : -1603.53701883071312 Eh -43634.46062 eV +One Electron Energy: -2758.61651426328763 Eh -75065.77162 eV +Two Electron Energy: 1155.07949543257450 Eh 31431.31101 eV + +Virial components: +Potential Energy : -1351.64328849873618 Eh -36780.08374 eV +Kinetic Energy : 672.52930641902424 Eh 18300.45280 eV +Virial Ratio : 2.00979091260089 + +DFT components: +N(Alpha) : 51.000061925967 electrons +N(Beta) : 51.000061925967 electrons +N(Total) : 102.000123851933 electrons +E(X) : -87.622733226067 Eh +E(C) : -3.472330998116 Eh +E(XC) : -91.095064224183 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.9665e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.3335e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4042e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7831e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7090e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.6031e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 12 sec +Finished LeanSCF after 12.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029382631 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143364711046 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000362078 0.000234171 -0.000022105 + 2 C : 0.000364954 -0.000153183 -0.000036862 + 3 N : 0.000148674 -0.000425444 -0.000031396 + 4 C : 0.000163449 0.000407201 -0.000001575 + 5 C : -0.000387514 0.000005147 0.000031873 + 6 C : -0.000605605 -0.000098299 0.000045572 + 7 N : -0.000352561 -0.000002075 0.000029014 + 8 C : 0.000013896 -0.000113308 -0.000006025 + 9 N : -0.000411342 -0.000314474 0.000017382 + 10 C : 0.000111547 -0.000558258 -0.000031148 + 11 O : 0.000439452 -0.000198452 -0.000046840 + 12 O : 0.000133015 0.000530424 -0.000001623 + 13 C : -0.000410796 0.000382208 0.000062318 + 14 C : 0.000439313 0.000282018 -0.000026729 + 15 H : -0.000094779 -0.000055983 0.000004223 + 16 H : 0.000030068 -0.000108105 -0.000028724 + 17 H : 0.000015777 -0.000128346 -0.000011476 + 18 H : 0.000031975 -0.000120899 0.000024318 + 19 H : -0.000087687 0.000098773 -0.000008470 + 20 H : -0.000094427 0.000093720 0.000051118 + 21 H : -0.000079691 0.000077128 0.000005124 + 22 H : 0.000099685 0.000049154 -0.000035051 + 23 H : 0.000103723 0.000045099 0.000019573 + 24 H : 0.000066795 0.000071783 -0.000002491 + +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 ... 0.0018092320 +RMS gradient ... 0.0002132200 +MAX gradient ... 0.0006056055 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000426253 -0.000059406 -0.000210581 + 2 C : 0.000430584 -0.000018990 0.000150766 + 3 N : 0.000089870 -0.000085027 -0.000192852 + 4 C : -0.000238140 0.000265627 0.000410139 + 5 C : -0.000283762 0.000050248 -0.000094477 + 6 C : -0.000118206 0.000105623 0.000099198 + 7 N : 0.000120713 -0.000210799 -0.000064141 + 8 C : -0.000036683 -0.000283875 0.000052750 + 9 N : 0.000240909 0.000133918 -0.000005852 + 10 C : -0.000322032 -0.000291682 -0.000043074 + 11 O : -0.000366880 0.000160119 -0.000070261 + 12 O : -0.000027225 -0.000243698 -0.000165974 + 13 C : -0.000057121 0.000158050 -0.000044735 + 14 C : -0.000022060 0.000215530 -0.000059015 + 15 H : -0.000005382 0.000177479 0.000009096 + 16 H : 0.000123458 0.000147426 0.000068029 + 17 H : 0.000016406 0.000027349 -0.000003285 + 18 H : 0.000010723 0.000026190 0.000064470 + 19 H : 0.000041184 -0.000004761 0.000014893 + 20 H : 0.000052815 -0.000009274 0.000000272 + 21 H : -0.000002104 -0.000004078 0.000005410 + 22 H : -0.000099509 -0.000057305 -0.000007639 + 23 H : -0.000010652 -0.000136915 0.000076819 + 24 H : 0.000036841 -0.000061749 0.000010046 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001790462 0.0001006945 -0.0003993450 + +Norm of the Cartesian gradient ... 0.0013372807 +RMS gradient ... 0.0001576000 +MAX gradient ... 0.0004305837 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.801 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.458 sec ( 3.9%) +RI-J Coulomb gradient .... 2.534 sec ( 21.5%) +XC gradient .... 8.780 sec ( 74.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143364711 Eh +Current gradient norm .... 0.001337281 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996974332 +Lowest eigenvalues of augmented Hessian: + -0.000010168 0.000855608 0.002062534 0.006696137 0.015750409 +Length of the computed step .... 0.077967378 +The final length of the internal step .... 0.077967378 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0071472579 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0137685491 RMS(Int)= 0.5759662553 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000005115 +Previously predicted energy change .... -0.000006677 +Actually observed energy change .... -0.000008960 +Ratio of predicted to observed change .... 1.341885836 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000089604 0.0000050000 NO + RMS gradient 0.0000874643 0.0001000000 YES + MAX gradient 0.0003919997 0.0003000000 NO + RMS step 0.0071472579 0.0020000000 NO + MAX step 0.0352312537 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.16 + Max(Dihed) 2.02 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,N 0) 1.4140 -0.000027 -0.0002 1.4138 + 2. B(N 2,C 1) 1.4004 0.000134 -0.0001 1.4002 + 3. B(C 3,N 0) 1.4263 0.000310 0.0001 1.4264 + 4. B(C 4,C 3) 1.4387 -0.000000 -0.0000 1.4387 + 5. B(C 5,C 4) 1.3953 -0.000094 0.0001 1.3954 + 6. B(C 5,N 2) 1.3769 0.000042 -0.0001 1.3768 + 7. B(N 6,C 4) 1.3874 -0.000219 -0.0001 1.3873 + 8. B(C 7,N 6) 1.3661 -0.000004 0.0002 1.3663 + 9. B(N 8,C 7) 1.3351 -0.000005 -0.0001 1.3349 + 10. B(N 8,C 5) 1.3605 -0.000148 -0.0001 1.3604 + 11. B(C 9,N 2) 1.4568 0.000069 0.0000 1.4568 + 12. B(O 10,C 1) 1.2256 -0.000392 0.0001 1.2257 + 13. B(O 11,C 3) 1.2329 -0.000247 0.0000 1.2329 + 14. B(C 12,N 6) 1.4533 0.000101 0.0001 1.4533 + 15. B(C 13,N 0) 1.4598 -0.000102 -0.0001 1.4597 + 16. B(H 14,C 7) 1.0983 -0.000012 0.0000 1.0983 + 17. B(H 15,C 9) 1.1065 -0.000018 0.0003 1.1068 + 18. B(H 16,C 9) 1.1042 -0.000028 -0.0000 1.1042 + 19. B(H 17,C 9) 1.1090 0.000048 -0.0002 1.1088 + 20. B(H 18,C 12) 1.1053 0.000000 -0.0000 1.1053 + 21. B(H 19,C 12) 1.1086 0.000004 0.0000 1.1086 + 22. B(H 20,C 12) 1.1057 0.000004 -0.0000 1.1057 + 23. B(H 21,C 13) 1.1077 -0.000033 0.0001 1.1077 + 24. B(H 22,C 13) 1.1073 0.000087 -0.0001 1.1073 + 25. B(H 23,C 13) 1.1037 -0.000065 0.0000 1.1037 + 26. A(C 3,N 0,C 13) 117.65 0.000152 0.01 117.66 + 27. A(C 1,N 0,C 13) 114.98 -0.000061 0.01 114.98 + 28. A(C 1,N 0,C 3) 127.37 -0.000090 -0.01 127.36 + 29. A(N 0,C 1,N 2) 116.79 0.000012 0.02 116.81 + 30. A(N 0,C 1,O 10) 121.62 -0.000002 0.02 121.64 + 31. A(N 2,C 1,O 10) 121.59 -0.000011 -0.04 121.55 + 32. A(C 1,N 2,C 9) 118.38 0.000115 -0.03 118.36 + 33. A(C 1,N 2,C 5) 119.94 -0.000020 -0.00 119.94 + 34. A(C 5,N 2,C 9) 121.67 -0.000095 0.07 121.74 + 35. A(N 0,C 3,C 4) 110.68 0.000045 0.01 110.69 + 36. A(N 0,C 3,O 11) 122.55 0.000006 -0.03 122.53 + 37. A(C 4,C 3,O 11) 126.77 -0.000052 0.02 126.79 + 38. A(C 3,C 4,N 6) 131.09 0.000004 0.01 131.10 + 39. A(C 3,C 4,C 5) 123.88 -0.000029 -0.01 123.87 + 40. A(C 5,C 4,N 6) 105.02 0.000024 0.00 105.02 + 41. A(N 2,C 5,C 4) 121.33 0.000082 0.01 121.34 + 42. A(C 4,C 5,N 8) 111.74 0.000006 -0.01 111.73 + 43. A(N 2,C 5,N 8) 126.93 -0.000088 0.00 126.93 + 44. A(C 7,N 6,C 12) 128.02 0.000133 0.03 128.05 + 45. A(C 4,N 6,C 12) 126.11 -0.000172 -0.03 126.08 + 46. A(C 4,N 6,C 7) 105.83 0.000038 0.00 105.83 + 47. A(N 8,C 7,H 14) 125.08 0.000225 0.09 125.17 + 48. A(N 6,C 7,H 14) 121.34 -0.000135 -0.08 121.26 + 49. A(N 6,C 7,N 8) 113.58 -0.000089 -0.01 113.56 + 50. A(C 5,N 8,C 7) 103.84 0.000021 0.02 103.85 + 51. A(H 15,C 9,H 17) 107.87 0.000053 -0.04 107.82 + 52. A(N 2,C 9,H 17) 110.73 -0.000058 -0.09 110.64 + 53. A(H 15,C 9,H 16) 110.85 0.000131 -0.08 110.77 + 54. A(N 2,C 9,H 16) 107.78 0.000046 -0.05 107.72 + 55. A(H 16,C 9,H 17) 109.82 0.000033 0.16 109.98 + 56. A(N 2,C 9,H 15) 109.82 -0.000207 0.10 109.92 + 57. A(H 19,C 12,H 20) 109.41 0.000033 0.01 109.42 + 58. A(H 18,C 12,H 20) 110.18 0.000031 0.01 110.19 + 59. A(N 6,C 12,H 20) 108.99 0.000020 0.01 109.00 + 60. A(H 18,C 12,H 19) 107.74 0.000005 -0.01 107.74 + 61. A(N 6,C 12,H 19) 110.78 -0.000059 -0.02 110.76 + 62. A(N 6,C 12,H 18) 109.73 -0.000029 -0.01 109.72 + 63. A(H 21,C 13,H 23) 110.51 0.000058 -0.02 110.50 + 64. A(N 0,C 13,H 23) 107.20 0.000093 0.01 107.20 + 65. A(H 21,C 13,H 22) 107.71 0.000107 0.01 107.72 + 66. A(N 0,C 13,H 22) 110.20 -0.000176 -0.03 110.17 + 67. A(H 22,C 13,H 23) 110.84 0.000057 0.03 110.87 + 68. A(N 0,C 13,H 21) 110.41 -0.000144 -0.00 110.40 + 69. D(N 2,C 1,N 0,C 13) -179.59 0.000029 -0.06 -179.65 + 70. D(O 10,C 1,N 0,C 3) -179.99 -0.000036 0.05 -179.94 + 71. D(O 10,C 1,N 0,C 13) 0.13 -0.000045 0.03 0.16 + 72. D(N 2,C 1,N 0,C 3) 0.29 0.000037 -0.04 0.25 + 73. D(C 5,N 2,C 1,O 10) 179.51 0.000059 -0.05 179.46 + 74. D(C 5,N 2,C 1,N 0) -0.77 -0.000015 0.04 -0.73 + 75. D(C 9,N 2,C 1,N 0) -179.77 -0.000002 0.06 -179.71 + 76. D(C 9,N 2,C 1,O 10) 0.50 0.000071 -0.03 0.47 + 77. D(O 11,C 3,N 0,C 13) 0.71 0.000078 -0.01 0.70 + 78. D(O 11,C 3,N 0,C 1) -179.16 0.000069 -0.04 -179.20 + 79. D(C 4,C 3,N 0,C 1) 0.53 -0.000052 -0.06 0.46 + 80. D(C 4,C 3,N 0,C 13) -179.60 -0.000044 -0.04 -179.64 + 81. D(N 6,C 4,C 3,N 0) -179.28 0.000049 -0.19 -179.47 + 82. D(C 5,C 4,C 3,O 11) 178.73 -0.000078 0.15 178.88 + 83. D(C 5,C 4,C 3,N 0) -0.94 0.000050 0.18 -0.76 + 84. D(N 6,C 4,C 3,O 11) 0.39 -0.000079 -0.21 0.18 + 85. D(N 8,C 5,C 4,N 6) -0.13 -0.000026 0.03 -0.10 + 86. D(N 8,C 5,C 4,C 3) -178.83 -0.000026 -0.26 -179.09 + 87. D(N 2,C 5,C 4,C 3) 0.55 -0.000036 -0.19 0.36 + 88. D(N 8,C 5,N 2,C 9) -1.36 -0.000006 0.11 -1.25 + 89. D(N 2,C 5,C 4,N 6) 179.25 -0.000035 0.10 179.35 + 90. D(N 8,C 5,N 2,C 1) 179.67 0.000005 0.14 179.81 + 91. D(C 4,C 5,N 2,C 9) 179.36 0.000005 0.03 179.39 + 92. D(C 4,C 5,N 2,C 1) 0.39 0.000015 0.06 0.45 + 93. D(C 12,N 6,C 4,C 5) 177.87 0.000022 -0.01 177.86 + 94. D(C 12,N 6,C 4,C 3) -3.55 0.000023 0.30 -3.25 + 95. D(C 7,N 6,C 4,C 5) 0.23 0.000032 -0.07 0.15 + 96. D(C 7,N 6,C 4,C 3) 178.80 0.000032 0.24 179.04 + 97. D(H 14,C 7,N 6,C 4) 179.89 -0.000012 0.06 179.95 + 98. D(N 8,C 7,N 6,C 12) -177.86 -0.000010 0.03 -177.82 + 99. D(N 8,C 7,N 6,C 4) -0.27 -0.000029 0.09 -0.18 + 100. D(H 14,C 7,N 6,C 12) 2.30 0.000008 -0.00 2.30 + 101. D(C 5,N 8,C 7,H 14) -179.98 -0.000006 -0.04 -180.02 + 102. D(C 5,N 8,C 7,N 6) 0.19 0.000013 -0.07 0.11 + 103. D(C 7,N 8,C 5,C 4) -0.03 0.000008 0.02 -0.01 + 104. D(C 7,N 8,C 5,N 2) -179.37 0.000017 -0.05 -179.42 + 105. D(H 17,C 9,N 2,C 1) 68.17 0.000008 -2.02 66.16 + 106. D(H 16,C 9,N 2,C 5) 9.32 0.000055 -1.88 7.44 + 107. D(H 16,C 9,N 2,C 1) -171.69 0.000044 -1.91 -173.60 + 108. D(H 15,C 9,N 2,C 5) 130.17 0.000121 -1.95 128.22 + 109. D(H 15,C 9,N 2,C 1) -50.84 0.000109 -1.98 -52.82 + 110. D(H 20,C 12,N 6,C 4) 166.80 0.000015 -0.12 166.68 + 111. D(H 19,C 12,N 6,C 7) 104.36 0.000016 -0.04 104.32 + 112. D(H 19,C 12,N 6,C 4) -72.77 0.000032 -0.11 -72.88 + 113. D(H 18,C 12,N 6,C 7) -136.80 -0.000033 -0.07 -136.87 + 114. D(H 18,C 12,N 6,C 4) 46.07 -0.000017 -0.14 45.93 + 115. D(H 23,C 13,N 0,C 1) -178.59 0.000040 0.26 -178.33 + 116. D(H 22,C 13,N 0,C 3) 122.23 0.000057 0.26 122.49 + 117. D(H 22,C 13,N 0,C 1) -57.88 0.000064 0.28 -57.60 + 118. D(H 21,C 13,N 0,C 3) -118.91 -0.000011 0.25 -118.65 + 119. D(H 21,C 13,N 0,C 1) 60.98 -0.000004 0.27 61.26 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.693 %) +Internal coordinates : 0.000 s ( 0.894 %) +B/P matrices and projection : 0.002 s (36.059 %) +Hessian update/contruction : 0.000 s ( 9.651 %) +Making the step : 0.001 s (29.602 %) +Converting the step to Cartesian: 0.000 s ( 3.262 %) +Storing new data : 0.000 s ( 0.983 %) +Checking convergence : 0.000 s ( 1.385 %) +Final printing : 0.001 s (17.449 %) +Total time : 0.004 s + +Time for energy+gradient : 25.787 s +Time for complete geometry iter : 25.821 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 16 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.532922 0.655898 -0.078294 + C 1.702499 -0.746010 -0.147051 + N 0.541520 -1.526417 -0.085267 + C 0.307557 1.374173 0.052659 + C -0.807702 0.468027 0.122140 + C -0.687130 -0.920334 0.051741 + N -2.169444 0.705202 0.240080 + C -2.763660 -0.525091 0.236646 + N -1.898491 -1.535304 0.122554 + C 0.678237 -2.975536 -0.146699 + O 2.811981 -1.254791 -0.258929 + O 0.261710 2.605674 0.089816 + C -2.801867 2.004995 0.390986 + C 2.767690 1.430699 -0.154274 + H -3.853614 -0.631841 0.319685 + H 1.274363 -3.260685 -1.034533 + H -0.336696 -3.406892 -0.201501 + H 1.203951 -3.356992 0.751884 + H -2.368595 2.717041 -0.334920 + H -2.627589 2.411158 1.407656 + H -3.888960 1.898631 0.218980 + H 3.279453 1.248014 -1.119586 + H 3.458852 1.128026 0.656101 + H 2.491612 2.495052 -0.058571 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.896803 1.239467 -0.147955 + 1 C 6.0000 0 12.011 3.217257 -1.409754 -0.277886 + 2 N 7.0000 0 14.007 1.023324 -2.884510 -0.161132 + 3 C 6.0000 0 12.011 0.581198 2.596812 0.099511 + 4 C 6.0000 0 12.011 -1.526335 0.884443 0.230811 + 5 C 6.0000 0 12.011 -1.298487 -1.739179 0.097776 + 6 N 7.0000 0 14.007 -4.099656 1.332639 0.453685 + 7 C 6.0000 0 12.011 -5.222560 -0.992278 0.447196 + 8 N 7.0000 0 14.007 -3.587628 -2.901304 0.231594 + 9 C 6.0000 0 12.011 1.281683 -5.622948 -0.277222 + 10 O 8.0000 0 15.999 5.313874 -2.371211 -0.489304 + 11 O 8.0000 0 15.999 0.494561 4.924011 0.169728 + 12 C 6.0000 0 12.011 -5.294761 3.788892 0.738857 + 13 C 6.0000 0 12.011 5.230175 2.703628 -0.291536 + 14 H 1.0000 0 1.008 -7.282275 -1.194006 0.604116 + 15 H 1.0000 0 1.008 2.408197 -6.161801 -1.954984 + 16 H 1.0000 0 1.008 -0.636263 -6.438093 -0.380781 + 17 H 1.0000 0 1.008 2.275138 -6.343795 1.420854 + 18 H 1.0000 0 1.008 -4.475995 5.134463 -0.632907 + 19 H 1.0000 0 1.008 -4.965424 4.556429 2.660083 + 20 H 1.0000 0 1.008 -7.349068 3.587893 0.413812 + 21 H 1.0000 0 1.008 6.197267 2.358405 -2.115712 + 22 H 1.0000 0 1.008 6.536284 2.131661 1.239850 + 23 H 1.0000 0 1.008 4.708464 4.714966 -0.110683 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413799470325 0.00000000 0.00000000 + N 2 1 0 1.400259253399 116.81100158 0.00000000 + C 1 2 3 1.426390034927 127.36075047 0.25087666 + C 4 1 2 1.438655970871 110.68431137 0.46345596 + C 3 2 1 1.376839968457 119.92946496 359.27310155 + N 5 4 1 1.387265211820 131.09947417 180.52988268 + C 7 5 4 1.366281434188 105.82795692 179.04293858 + N 8 7 5 1.334939887658 113.56419214 359.82363364 + C 3 2 1 1.456849508019 118.34008963 180.29223430 + O 2 1 3 1.225693316278 121.64238757 179.81410675 + O 4 1 2 1.232914012922 122.52697495 180.79976578 + C 7 5 4 1.453338743111 126.07735441 356.75077391 + C 1 2 3 1.459705559099 114.98211726 180.34911010 + H 8 7 5 1.098312878552 121.26085697 179.94857876 + H 10 3 2 1.106763113787 109.91639135 307.18104868 + H 10 3 2 1.104156116813 107.72353614 186.39861363 + H 10 3 2 1.108753877063 110.64252302 66.15467663 + H 13 7 5 1.105293565595 109.71735525 45.93331535 + H 13 7 5 1.108583465174 110.76206247 287.11920829 + H 13 7 5 1.105743976275 109.00371809 166.68105292 + H 14 1 2 1.107746669248 110.40277164 61.25630433 + H 14 1 2 1.107259671543 110.17154319 302.40488204 + H 14 1 2 1.103733342957 107.20282897 181.66994149 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671693807196 0.00000000 0.00000000 + N 2 1 0 2.646106505413 116.81100158 0.00000000 + C 1 2 3 2.695486526166 127.36075047 0.25087666 + C 4 1 2 2.718665785876 110.68431137 0.46345596 + C 3 2 1 2.601850470621 119.92946496 359.27310155 + N 5 4 1 2.621551325456 131.09947417 180.52988268 + C 7 5 4 2.581897732476 105.82795692 179.04293858 + N 8 7 5 2.522670792922 113.56419214 359.82363364 + C 3 2 1 2.753046588494 118.34008963 180.29223430 + O 2 1 3 2.316224691943 121.64238757 179.81410675 + O 4 1 2 2.329869831097 122.52697495 180.79976578 + C 7 5 4 2.746412204296 126.07735441 356.75077391 + C 1 2 3 2.758443742860 114.98211726 180.34911010 + H 8 7 5 2.075510549822 121.26085697 179.94857876 + H 10 3 2 2.091479180184 109.91639135 307.18104868 + H 10 3 2 2.086552669870 107.72353614 186.39861363 + H 10 3 2 2.095241177573 110.64252302 66.15467663 + H 13 7 5 2.088702136560 109.71735525 45.93331535 + H 13 7 5 2.094919145773 110.76206247 287.11920829 + H 13 7 5 2.089553289393 109.00371809 166.68105292 + H 14 1 2 2.093337830642 110.40277164 61.25630433 + H 14 1 2 2.092417538351 110.17154319 302.40488204 + H 14 1 2 2.085753743066 107.20282897 181.66994149 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5625 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14135 + la=0 lb=0: 1684 shell pairs + la=1 lb=0: 2038 shell pairs + la=1 lb=1: 648 shell pairs + la=2 lb=0: 718 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.444687440781 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.214e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116127 +Total number of batches ... 1828 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1137609679811931 0.00e+00 4.12e-05 2.58e-03 9.61e-03 0.700 1.9 + 2 -679.1138245001167206 -6.35e-05 3.92e-05 2.37e-03 7.44e-03 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -679.1138732444443349 -4.87e-05 3.09e-05 1.79e-03 5.40e-03 0.700 1.4 + 4 -679.1139077882345418 -3.45e-05 7.65e-05 4.31e-03 3.84e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1139885923522570 -8.08e-05 2.88e-06 9.38e-05 5.94e-05 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -679.1139886243028059 -3.20e-08 3.91e-06 1.69e-04 1.98e-05 1.9 + 7 -679.1139885570277102 6.73e-08 2.71e-06 1.26e-04 6.39e-05 1.3 + 8 -679.1139886359368347 -7.89e-08 1.01e-06 3.98e-05 4.77e-06 1.3 + 9 -679.1139886310257907 4.91e-09 7.19e-07 3.18e-05 1.16e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11398863502075 Eh -18479.63112 eV + +Components: +Nuclear Repulsion : 924.44468744078119 Eh 25155.41882 eV +Electronic Energy : -1603.55867607580194 Eh -43635.04994 eV +One Electron Energy: -2758.65992070117863 Eh -75066.95277 eV +Two Electron Energy: 1155.10124462537669 Eh 31431.90283 eV + +Virial components: +Potential Energy : -1351.64386269384977 Eh -36780.09937 eV +Kinetic Energy : 672.52987405882891 Eh 18300.46825 eV +Virial Ratio : 2.00979007004768 + +DFT components: +N(Alpha) : 51.000065942809 electrons +N(Beta) : 51.000065942809 electrons +N(Total) : 102.000131885618 electrons +E(X) : -87.622881228044 Eh +E(C) : -3.472343409290 Eh +E(XC) : -91.095224637335 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.9110e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1802e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.1907e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.9421e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1581e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.2157e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 14.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029383864 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143372499476 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000362138 0.000234269 -0.000021889 + 2 C : 0.000364774 -0.000153260 -0.000036630 + 3 N : 0.000148645 -0.000425493 -0.000031571 + 4 C : 0.000163399 0.000407193 -0.000001513 + 5 C : -0.000387432 0.000005248 0.000031158 + 6 C : -0.000605079 -0.000098406 0.000045184 + 7 N : -0.000352723 -0.000002060 0.000028579 + 8 C : 0.000012932 -0.000113377 -0.000006429 + 9 N : -0.000411261 -0.000314628 0.000017781 + 10 C : 0.000111929 -0.000558238 -0.000030991 + 11 O : 0.000439281 -0.000198593 -0.000045782 + 12 O : 0.000133118 0.000530403 -0.000001118 + 13 C : -0.000410699 0.000382342 0.000061874 + 14 C : 0.000439435 0.000281989 -0.000026013 + 15 H : -0.000094817 -0.000055957 0.000004255 + 16 H : 0.000029760 -0.000109133 -0.000029779 + 17 H : 0.000015868 -0.000128350 -0.000010344 + 18 H : 0.000032268 -0.000119673 0.000023375 + 19 H : -0.000087658 0.000098786 -0.000008552 + 20 H : -0.000094463 0.000093753 0.000051034 + 21 H : -0.000079690 0.000077155 0.000005052 + 22 H : 0.000099773 0.000049335 -0.000035017 + 23 H : 0.000103670 0.000044944 0.000019591 + 24 H : 0.000066834 0.000071753 -0.000002255 + +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 ... 0.0018090044 +RMS gradient ... 0.0002131932 +MAX gradient ... 0.0006050794 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000529114 -0.000043207 -0.000201473 + 2 C : 0.000280915 0.000146937 0.000048040 + 3 N : 0.000069295 -0.000192336 -0.000266209 + 4 C : -0.000354715 0.000183551 0.000546385 + 5 C : -0.000396916 0.000144883 -0.000268590 + 6 C : -0.000074628 0.000110148 0.000102371 + 7 N : 0.000146075 -0.000202661 0.000090457 + 8 C : -0.000057132 -0.000624049 -0.000116840 + 9 N : 0.000365249 0.000268186 0.000150093 + 10 C : -0.000361758 -0.000391590 0.000013788 + 11 O : -0.000316553 0.000084268 -0.000001375 + 12 O : 0.000045337 -0.000254274 -0.000198436 + 13 C : -0.000081044 0.000209548 -0.000063669 + 14 C : -0.000012645 0.000219691 -0.000016067 + 15 H : -0.000021256 0.000334951 0.000006810 + 16 H : 0.000156285 0.000164787 0.000058728 + 17 H : 0.000002071 0.000092892 -0.000005119 + 18 H : 0.000071675 0.000058465 0.000049617 + 19 H : 0.000063033 -0.000016947 0.000025631 + 20 H : 0.000075044 -0.000016047 0.000003590 + 21 H : -0.000001252 -0.000002897 0.000005359 + 22 H : -0.000107946 -0.000070544 -0.000045283 + 23 H : -0.000045500 -0.000166988 0.000071263 + 24 H : 0.000027252 -0.000036769 0.000010930 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001753697 0.0001091455 -0.0004209634 + +Norm of the Cartesian gradient ... 0.0016836852 +RMS gradient ... 0.0001984242 +MAX gradient ... 0.0006240487 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.865 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.471 sec ( 4.0%) +RI-J Coulomb gradient .... 2.523 sec ( 21.3%) +XC gradient .... 8.844 sec ( 74.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143372499 Eh +Current gradient norm .... 0.001683685 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.992307271 +Lowest eigenvalues of augmented Hessian: + -0.000016325 0.000657892 0.001408513 0.006764889 0.015749900 +Length of the computed step .... 0.124759095 +The final length of the internal step .... 0.124759095 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0114366475 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0220695425 RMS(Int)= 0.5759912754 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000008289 +Previously predicted energy change .... -0.000005115 +Actually observed energy change .... -0.000007788 +Ratio of predicted to observed change .... 1.522707176 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000077884 0.0000050000 NO + RMS gradient 0.0001071012 0.0001000000 NO + MAX gradient 0.0004085963 0.0003000000 NO + RMS step 0.0114366475 0.0020000000 NO + MAX step 0.0573895584 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.21 + Max(Dihed) 3.29 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,N 0) 1.4138 -0.000085 -0.0001 1.4137 + 2. B(N 2,C 1) 1.4003 0.000094 -0.0002 1.4000 + 3. B(C 3,N 0) 1.4264 0.000309 -0.0002 1.4262 + 4. B(C 4,C 3) 1.4387 -0.000035 -0.0000 1.4386 + 5. B(C 5,C 4) 1.3954 -0.000078 0.0001 1.3955 + 6. B(C 5,N 2) 1.3768 0.000026 -0.0001 1.3768 + 7. B(N 6,C 4) 1.3873 -0.000293 0.0000 1.3873 + 8. B(C 7,N 6) 1.3663 0.000064 0.0002 1.3664 + 9. B(N 8,C 7) 1.3349 -0.000043 -0.0001 1.3348 + 10. B(N 8,C 5) 1.3604 -0.000217 -0.0000 1.3604 + 11. B(C 9,N 2) 1.4568 0.000056 -0.0001 1.4567 + 12. B(O 10,C 1) 1.2257 -0.000321 0.0003 1.2259 + 13. B(O 11,C 3) 1.2329 -0.000261 0.0001 1.2330 + 14. B(C 12,N 6) 1.4533 0.000121 -0.0001 1.4533 + 15. B(C 13,N 0) 1.4597 -0.000146 0.0000 1.4597 + 16. B(H 14,C 7) 1.0983 -0.000011 0.0000 1.0983 + 17. B(H 15,C 9) 1.1068 -0.000002 0.0005 1.1072 + 18. B(H 16,C 9) 1.1042 -0.000041 0.0000 1.1042 + 19. B(H 17,C 9) 1.1088 0.000053 -0.0004 1.1083 + 20. B(H 18,C 12) 1.1053 -0.000006 -0.0000 1.1053 + 21. B(H 19,C 12) 1.1086 0.000008 0.0000 1.1086 + 22. B(H 20,C 12) 1.1057 0.000003 0.0000 1.1057 + 23. B(H 21,C 13) 1.1077 -0.000002 -0.0000 1.1077 + 24. B(H 22,C 13) 1.1073 0.000070 -0.0000 1.1072 + 25. B(H 23,C 13) 1.1037 -0.000038 0.0001 1.1038 + 26. A(C 3,N 0,C 13) 117.66 0.000181 -0.01 117.65 + 27. A(C 1,N 0,C 13) 114.98 -0.000064 0.03 115.01 + 28. A(C 1,N 0,C 3) 127.36 -0.000117 -0.02 127.34 + 29. A(N 0,C 1,N 2) 116.81 0.000066 0.02 116.83 + 30. A(N 0,C 1,O 10) 121.64 0.000027 0.04 121.68 + 31. A(N 2,C 1,O 10) 121.55 -0.000093 -0.06 121.49 + 32. A(C 1,N 2,C 9) 118.34 0.000104 -0.05 118.29 + 33. A(C 1,N 2,C 5) 119.93 -0.000074 -0.00 119.93 + 34. A(C 5,N 2,C 9) 121.72 -0.000031 0.09 121.82 + 35. A(N 0,C 3,C 4) 110.68 0.000071 0.01 110.70 + 36. A(N 0,C 3,O 11) 122.53 -0.000093 -0.03 122.49 + 37. A(C 4,C 3,O 11) 126.79 0.000022 0.02 126.81 + 38. A(C 3,C 4,N 6) 131.10 0.000035 0.01 131.11 + 39. A(C 3,C 4,C 5) 123.87 -0.000076 -0.01 123.86 + 40. A(C 5,C 4,N 6) 105.02 0.000041 0.00 105.03 + 41. A(N 2,C 5,C 4) 121.34 0.000130 -0.00 121.34 + 42. A(C 4,C 5,N 8) 111.73 -0.000013 -0.01 111.72 + 43. A(N 2,C 5,N 8) 126.93 -0.000117 0.01 126.94 + 44. A(C 7,N 6,C 12) 128.05 0.000209 0.01 128.06 + 45. A(C 4,N 6,C 12) 126.08 -0.000244 -0.01 126.07 + 46. A(C 4,N 6,C 7) 105.83 0.000036 -0.00 105.83 + 47. A(N 8,C 7,H 14) 125.17 0.000409 0.07 125.25 + 48. A(N 6,C 7,H 14) 121.26 -0.000279 -0.07 121.19 + 49. A(N 6,C 7,N 8) 113.56 -0.000130 -0.00 113.56 + 50. A(C 5,N 8,C 7) 103.85 0.000065 0.01 103.87 + 51. A(H 15,C 9,H 17) 107.82 0.000045 -0.05 107.78 + 52. A(N 2,C 9,H 17) 110.64 -0.000086 -0.12 110.53 + 53. A(H 15,C 9,H 16) 110.77 0.000182 -0.17 110.60 + 54. A(N 2,C 9,H 16) 107.72 -0.000024 -0.07 107.65 + 55. A(H 16,C 9,H 17) 109.98 0.000111 0.21 110.19 + 56. A(N 2,C 9,H 15) 109.92 -0.000229 0.19 110.11 + 57. A(H 19,C 12,H 20) 109.42 0.000044 -0.00 109.42 + 58. A(H 18,C 12,H 20) 110.19 0.000050 -0.00 110.19 + 59. A(N 6,C 12,H 20) 109.00 0.000037 0.01 109.02 + 60. A(H 18,C 12,H 19) 107.74 0.000011 -0.00 107.73 + 61. A(N 6,C 12,H 19) 110.76 -0.000087 -0.00 110.76 + 62. A(N 6,C 12,H 18) 109.72 -0.000055 -0.00 109.71 + 63. A(H 21,C 13,H 23) 110.50 0.000070 0.01 110.51 + 64. A(N 0,C 13,H 23) 107.20 0.000106 -0.00 107.20 + 65. A(H 21,C 13,H 22) 107.72 0.000141 0.01 107.73 + 66. A(N 0,C 13,H 22) 110.17 -0.000234 0.02 110.19 + 67. A(H 22,C 13,H 23) 110.87 0.000083 -0.04 110.84 + 68. A(N 0,C 13,H 21) 110.40 -0.000172 -0.01 110.39 + 69. D(N 2,C 1,N 0,C 13) -179.65 0.000003 -0.05 -179.70 + 70. D(O 10,C 1,N 0,C 3) -179.94 0.000008 -0.00 -179.94 + 71. D(O 10,C 1,N 0,C 13) 0.16 -0.000006 0.01 0.18 + 72. D(N 2,C 1,N 0,C 3) 0.25 0.000017 -0.07 0.18 + 73. D(C 5,N 2,C 1,O 10) 179.46 0.000018 0.02 179.48 + 74. D(C 5,N 2,C 1,N 0) -0.73 0.000009 0.09 -0.64 + 75. D(C 9,N 2,C 1,N 0) -179.71 0.000036 -0.08 -179.79 + 76. D(C 9,N 2,C 1,O 10) 0.48 0.000045 -0.15 0.33 + 77. D(O 11,C 3,N 0,C 13) 0.70 0.000096 -0.12 0.58 + 78. D(O 11,C 3,N 0,C 1) -179.20 0.000082 -0.10 -179.30 + 79. D(C 4,C 3,N 0,C 1) 0.46 -0.000058 -0.04 0.42 + 80. D(C 4,C 3,N 0,C 13) -179.64 -0.000044 -0.06 -179.70 + 81. D(N 6,C 4,C 3,N 0) -179.47 0.000039 -0.25 -179.72 + 82. D(C 5,C 4,C 3,O 11) 178.88 -0.000067 0.20 179.09 + 83. D(C 5,C 4,C 3,N 0) -0.76 0.000081 0.15 -0.62 + 84. D(N 6,C 4,C 3,O 11) 0.18 -0.000109 -0.19 -0.02 + 85. D(N 8,C 5,C 4,N 6) -0.10 -0.000033 0.05 -0.04 + 86. D(N 8,C 5,C 4,C 3) -179.09 -0.000067 -0.26 -179.34 + 87. D(N 2,C 5,C 4,C 3) 0.36 -0.000066 -0.14 0.22 + 88. D(N 8,C 5,N 2,C 9) -1.24 -0.000010 0.32 -0.92 + 89. D(N 2,C 5,C 4,N 6) 179.35 -0.000032 0.17 179.52 + 90. D(N 8,C 5,N 2,C 1) 179.81 0.000016 0.15 179.96 + 91. D(C 4,C 5,N 2,C 9) 179.40 -0.000012 0.18 179.58 + 92. D(C 4,C 5,N 2,C 1) 0.46 0.000014 0.00 0.46 + 93. D(C 12,N 6,C 4,C 5) 177.86 0.000010 0.00 177.87 + 94. D(C 12,N 6,C 4,C 3) -3.25 0.000046 0.34 -2.90 + 95. D(C 7,N 6,C 4,C 5) 0.16 -0.000002 -0.06 0.10 + 96. D(C 7,N 6,C 4,C 3) 179.04 0.000034 0.28 179.33 + 97. D(H 14,C 7,N 6,C 4) 179.95 -0.000000 0.06 180.01 + 98. D(N 8,C 7,N 6,C 12) -177.82 0.000039 -0.01 -177.83 + 99. D(N 8,C 7,N 6,C 4) -0.18 0.000037 0.05 -0.12 + 100. D(H 14,C 7,N 6,C 12) 2.30 0.000002 0.00 2.30 + 101. D(C 5,N 8,C 7,H 14) 179.98 -0.000018 -0.03 179.96 + 102. D(C 5,N 8,C 7,N 6) 0.11 -0.000056 -0.02 0.10 + 103. D(C 7,N 8,C 5,C 4) -0.01 0.000054 -0.02 -0.03 + 104. D(C 7,N 8,C 5,N 2) -179.41 0.000051 -0.15 -179.57 + 105. D(H 17,C 9,N 2,C 1) 66.15 -0.000042 -3.12 63.03 + 106. D(H 16,C 9,N 2,C 5) 7.44 0.000056 -3.15 4.28 + 107. D(H 16,C 9,N 2,C 1) -173.60 0.000028 -2.98 -176.58 + 108. D(H 15,C 9,N 2,C 5) 128.22 0.000128 -3.29 124.93 + 109. D(H 15,C 9,N 2,C 1) -52.82 0.000100 -3.11 -55.93 + 110. D(H 20,C 12,N 6,C 4) 166.68 0.000008 -0.18 166.50 + 111. D(H 19,C 12,N 6,C 7) 104.32 0.000039 -0.10 104.22 + 112. D(H 19,C 12,N 6,C 4) -72.88 0.000032 -0.18 -73.06 + 113. D(H 18,C 12,N 6,C 7) -136.87 -0.000035 -0.11 -136.98 + 114. D(H 18,C 12,N 6,C 4) 45.93 -0.000042 -0.18 45.75 + 115. D(H 23,C 13,N 0,C 1) -178.33 0.000049 -0.44 -178.77 + 116. D(H 22,C 13,N 0,C 3) 122.49 0.000067 -0.45 122.04 + 117. D(H 22,C 13,N 0,C 1) -57.60 0.000079 -0.47 -58.06 + 118. D(H 21,C 13,N 0,C 3) -118.66 -0.000013 -0.43 -119.08 + 119. D(H 21,C 13,N 0,C 1) 61.26 -0.000001 -0.45 60.81 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.726 %) +Internal coordinates : 0.000 s ( 0.880 %) +B/P matrices and projection : 0.002 s (35.878 %) +Hessian update/contruction : 0.000 s ( 9.437 %) +Making the step : 0.001 s (30.158 %) +Converting the step to Cartesian: 0.000 s ( 3.410 %) +Storing new data : 0.000 s ( 0.990 %) +Checking convergence : 0.000 s ( 1.320 %) +Final printing : 0.001 s (17.202 %) +Total time : 0.005 s + +Time for energy+gradient : 28.468 s +Time for complete geometry iter : 28.501 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 17 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.532854 0.655440 -0.075698 + C 1.701895 -0.746374 -0.144792 + N 0.541030 -1.526710 -0.084495 + C 0.307484 1.373779 0.052906 + C -0.808339 0.468119 0.118403 + C -0.687753 -0.920427 0.049624 + N -2.169955 0.705406 0.237621 + C -2.764270 -0.525020 0.235093 + N -1.899166 -1.535143 0.121491 + C 0.679345 -2.975467 -0.148269 + O 2.811297 -1.256399 -0.254572 + O 0.262607 2.605366 0.092342 + C -2.802096 2.005387 0.387551 + C 2.767741 1.430382 -0.148919 + H -3.854358 -0.630377 0.318265 + H 1.227822 -3.265495 -1.065320 + H -0.336131 -3.409097 -0.149364 + H 1.254060 -3.349694 0.722391 + H -2.367277 2.717263 -0.337576 + H -2.629245 2.411409 1.404535 + H -3.888974 1.899671 0.213781 + H 3.285215 1.241959 -1.110052 + H 3.454199 1.133502 0.667522 + H 2.490615 2.495220 -0.061167 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.896674 1.238603 -0.143048 + 1 C 6.0000 0 12.011 3.216115 -1.410443 -0.273618 + 2 N 7.0000 0 14.007 1.022398 -2.885064 -0.159672 + 3 C 6.0000 0 12.011 0.581061 2.596067 0.099978 + 4 C 6.0000 0 12.011 -1.527540 0.884616 0.223749 + 5 C 6.0000 0 12.011 -1.299666 -1.739356 0.093775 + 6 N 7.0000 0 14.007 -4.100621 1.333023 0.449039 + 7 C 6.0000 0 12.011 -5.223713 -0.992144 0.444262 + 8 N 7.0000 0 14.007 -3.588904 -2.901001 0.229585 + 9 C 6.0000 0 12.011 1.283776 -5.622818 -0.280187 + 10 O 8.0000 0 15.999 5.312582 -2.374249 -0.481072 + 11 O 8.0000 0 15.999 0.496255 4.923428 0.174502 + 12 C 6.0000 0 12.011 -5.295193 3.789633 0.732364 + 13 C 6.0000 0 12.011 5.230272 2.703030 -0.281416 + 14 H 1.0000 0 1.008 -7.283681 -1.191239 0.601434 + 15 H 1.0000 0 1.008 2.320247 -6.170891 -2.013163 + 16 H 1.0000 0 1.008 -0.635195 -6.442260 -0.282257 + 17 H 1.0000 0 1.008 2.369830 -6.330005 1.365120 + 18 H 1.0000 0 1.008 -4.473505 5.134883 -0.637927 + 19 H 1.0000 0 1.008 -4.968554 4.556903 2.654187 + 20 H 1.0000 0 1.008 -7.349095 3.589858 0.403987 + 21 H 1.0000 0 1.008 6.208157 2.346963 -2.097694 + 22 H 1.0000 0 1.008 6.527491 2.142009 1.261434 + 23 H 1.0000 0 1.008 4.706581 4.715283 -0.115588 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413659637530 0.00000000 0.00000000 + N 2 1 0 1.400059532374 116.83588154 0.00000000 + C 1 2 3 1.426212036014 127.34361488 0.18036705 + C 4 1 2 1.438601088980 110.69720788 0.41881552 + C 3 2 1 1.376762250665 119.91970975 359.36436831 + N 5 4 1 1.387268948854 131.11100767 180.27976868 + C 7 5 4 1.366442009379 105.82584368 179.32624296 + N 8 7 5 1.334787855668 113.55970680 359.87375995 + C 3 2 1 1.456741391827 118.27419984 180.21224981 + O 2 1 3 1.225948977107 121.67657806 179.88093799 + O 4 1 2 1.233034597493 122.49542156 180.70153122 + C 7 5 4 1.453283591506 126.07183778 357.09517647 + C 1 2 3 1.459740312728 115.01270406 180.29701950 + H 8 7 5 1.098321529860 121.19230383 180.01170868 + H 10 3 2 1.107215497162 110.10863622 304.06763219 + H 10 3 2 1.104186224208 107.65502587 183.41924387 + H 10 3 2 1.108327842962 110.52670394 63.03244267 + H 13 7 5 1.105279418865 109.71402058 45.74934231 + H 13 7 5 1.108597635854 110.75877308 286.94198326 + H 13 7 5 1.105746844200 109.01512098 166.50015523 + H 14 1 2 1.107727096591 110.39025379 60.81130882 + H 14 1 2 1.107221355691 110.19104453 301.93696964 + H 14 1 2 1.103802244687 107.20295911 181.23336055 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671429561511 0.00000000 0.00000000 + N 2 1 0 2.645729087373 116.83588154 0.00000000 + C 1 2 3 2.695150156969 127.34361488 0.18036705 + C 4 1 2 2.718562074132 110.69720788 0.41881552 + C 3 2 1 2.601703605277 119.91970975 359.36436831 + N 5 4 1 2.621558387427 131.11100767 180.27976868 + C 7 5 4 2.582201175612 105.82584368 179.32624296 + N 8 7 5 2.522383494097 113.55970680 359.87375995 + C 3 2 1 2.752842278501 118.27419984 180.21224981 + O 2 1 3 2.316707820894 121.67657806 179.88093799 + O 4 1 2 2.330097702912 122.49542156 180.70153122 + C 7 5 4 2.746307982869 126.07183778 357.09517647 + C 1 2 3 2.758509417701 115.01270406 180.29701950 + H 8 7 5 2.075526898425 121.19230383 180.01170868 + H 10 3 2 2.092334060870 110.10863622 304.06763219 + H 10 3 2 2.086609564602 107.65502587 183.41924387 + H 10 3 2 2.094436089798 110.52670394 63.03244267 + H 13 7 5 2.088675403114 109.71402058 45.74934231 + H 13 7 5 2.094945924477 110.75877308 286.94198326 + H 13 7 5 2.089558708986 109.01512098 166.50015523 + H 14 1 2 2.093300843680 110.39025379 60.81130882 + H 14 1 2 2.092345131885 110.19104453 301.93696964 + H 14 1 2 2.085883948465 107.20295911 181.23336055 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5627 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14141 + la=0 lb=0: 1685 shell pairs + la=1 lb=0: 2038 shell pairs + la=1 lb=1: 649 shell pairs + la=2 lb=0: 718 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.454167159046 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.205e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116126 +Total number of batches ... 1827 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1134211780829446 0.00e+00 6.21e-05 4.09e-03 1.55e-02 0.700 1.9 + 2 -679.1135825240728536 -1.61e-04 5.96e-05 3.75e-03 1.20e-02 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -679.1137063160981597 -1.24e-04 4.73e-05 2.84e-03 8.72e-03 0.700 1.4 + 4 -679.1137940516032359 -8.77e-05 1.18e-04 6.84e-03 6.19e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1139993059052813 -2.05e-04 5.24e-06 1.49e-04 9.57e-05 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -679.1139993551996668 -4.93e-08 9.67e-06 4.01e-04 4.95e-05 1.9 + 7 -679.1139988443603670 5.11e-07 7.31e-06 3.01e-04 1.62e-04 1.4 + 8 -679.1139994207899235 -5.76e-07 1.69e-06 6.30e-05 9.15e-06 1.4 + 9 -679.1139994078803284 1.29e-08 1.23e-06 4.87e-05 2.44e-05 1.3 + 10 -679.1139994205084349 -1.26e-08 3.59e-07 1.19e-05 2.34e-06 1.3 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11399941623313 Eh -18479.63141 eV + +Components: +Nuclear Repulsion : 924.45416715904571 Eh 25155.67678 eV +Electronic Energy : -1603.56816657527884 Eh -43635.30819 eV +One Electron Energy: -2758.67803227547574 Eh -75067.44561 eV +Two Electron Energy: 1155.10986570019691 Eh 31432.13742 eV + +Virial components: +Potential Energy : -1351.64333772835244 Eh -36780.08508 eV +Kinetic Energy : 672.52933831211942 Eh 18300.45367 eV +Virial Ratio : 2.00979089049206 + +DFT components: +N(Alpha) : 51.000069132133 electrons +N(Beta) : 51.000069132133 electrons +N(Total) : 102.000138264267 electrons +E(X) : -87.622839852158 Eh +E(C) : -3.472347438960 Eh +E(XC) : -91.095187291118 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.2628e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1925e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.5930e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.5703e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3413e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2618e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 16 sec +Finished LeanSCF after 16.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029384305 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143383720783 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000362186 0.000234334 -0.000021295 + 2 C : 0.000364484 -0.000153559 -0.000036013 + 3 N : 0.000148638 -0.000425509 -0.000031351 + 4 C : 0.000163531 0.000407139 -0.000001555 + 5 C : -0.000387088 0.000005456 0.000030295 + 6 C : -0.000604078 -0.000098576 0.000044731 + 7 N : -0.000353057 -0.000001825 0.000027953 + 8 C : 0.000011472 -0.000113449 -0.000006918 + 9 N : -0.000411276 -0.000314828 0.000018237 + 10 C : 0.000112366 -0.000558187 -0.000031385 + 11 O : 0.000439001 -0.000199033 -0.000044230 + 12 O : 0.000133441 0.000530326 -0.000000617 + 13 C : -0.000410723 0.000382483 0.000061260 + 14 C : 0.000439446 0.000282166 -0.000025159 + 15 H : -0.000094851 -0.000055922 0.000004289 + 16 H : 0.000029250 -0.000110832 -0.000031631 + 17 H : 0.000015992 -0.000128378 -0.000008678 + 18 H : 0.000032675 -0.000117640 0.000021661 + 19 H : -0.000087648 0.000098811 -0.000008655 + 20 H : -0.000094502 0.000093779 0.000050908 + 21 H : -0.000079675 0.000077185 0.000004935 + 22 H : 0.000099826 0.000049111 -0.000034613 + 23 H : 0.000103792 0.000045248 0.000020071 + 24 H : 0.000066801 0.000071702 -0.000002239 + +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 ... 0.0018086135 +RMS gradient ... 0.0002131471 +MAX gradient ... 0.0006040780 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000465542 0.000000947 -0.000119638 + 2 C : -0.000141712 0.000349002 0.000048657 + 3 N : -0.000021508 -0.000294981 -0.000294140 + 4 C : -0.000376212 -0.000067896 0.000468642 + 5 C : -0.000417429 0.000230790 -0.000401627 + 6 C : 0.000069561 0.000080222 0.000110235 + 7 N : 0.000109618 -0.000092687 0.000213802 + 8 C : -0.000046801 -0.000943855 -0.000170073 + 9 N : 0.000365226 0.000387199 0.000197076 + 10 C : -0.000219404 -0.000341585 0.000091111 + 11 O : -0.000067926 -0.000162793 0.000013306 + 12 O : 0.000175718 -0.000132396 -0.000138775 + 13 C : -0.000072989 0.000185548 -0.000089405 + 14 C : -0.000006212 0.000204258 0.000044665 + 15 H : -0.000035930 0.000462438 0.000007118 + 16 H : 0.000155240 0.000116499 0.000040004 + 17 H : -0.000037359 0.000152926 -0.000011328 + 18 H : 0.000119314 0.000058294 -0.000002725 + 19 H : 0.000066129 -0.000018643 0.000027935 + 20 H : 0.000078143 -0.000023197 0.000008542 + 21 H : -0.000000426 0.000005986 0.000003700 + 22 H : -0.000097629 -0.000042970 -0.000071548 + 23 H : -0.000094154 -0.000133804 0.000043550 + 24 H : 0.000031200 0.000020696 -0.000019081 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002087088 0.0001438999 -0.0004321071 + +Norm of the Cartesian gradient ... 0.0018323589 +RMS gradient ... 0.0002159456 +MAX gradient ... 0.0009438546 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.769 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.458 sec ( 3.9%) +RI-J Coulomb gradient .... 2.496 sec ( 21.2%) +XC gradient .... 8.786 sec ( 74.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143383721 Eh +Current gradient norm .... 0.001832359 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996217882 +Lowest eigenvalues of augmented Hessian: + -0.000011815 0.000566233 0.001338966 0.006717524 0.015745532 +Length of the computed step .... 0.087220220 +The final length of the internal step .... 0.087220220 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0079954645 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0155603545 RMS(Int)= 0.8142536462 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000005952 +Previously predicted energy change .... -0.000008289 +Actually observed energy change .... -0.000011221 +Ratio of predicted to observed change .... 1.353705926 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000112213 0.0000050000 NO + RMS gradient 0.0001132733 0.0001000000 NO + MAX gradient 0.0005458642 0.0003000000 NO + RMS step 0.0079954645 0.0020000000 NO + MAX step 0.0428238905 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.16 + Max(Dihed) 2.45 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,N 0) 1.4137 -0.000056 -0.0000 1.4136 + 2. B(N 2,C 1) 1.4001 -0.000024 -0.0001 1.3999 + 3. B(C 3,N 0) 1.4262 0.000133 -0.0003 1.4259 + 4. B(C 4,C 3) 1.4386 -0.000063 0.0000 1.4386 + 5. B(C 5,C 4) 1.3955 -0.000018 0.0001 1.3955 + 6. B(C 5,N 2) 1.3768 -0.000017 -0.0000 1.3767 + 7. B(N 6,C 4) 1.3873 -0.000284 0.0002 1.3875 + 8. B(C 7,N 6) 1.3664 0.000146 -0.0000 1.3664 + 9. B(N 8,C 7) 1.3348 -0.000102 -0.0000 1.3348 + 10. B(N 8,C 5) 1.3604 -0.000209 0.0001 1.3605 + 11. B(C 9,N 2) 1.4567 0.000008 -0.0002 1.4566 + 12. B(O 10,C 1) 1.2259 0.000005 0.0002 1.2261 + 13. B(O 11,C 3) 1.2330 -0.000143 0.0002 1.2332 + 14. B(C 12,N 6) 1.4533 0.000091 -0.0002 1.4531 + 15. B(C 13,N 0) 1.4597 -0.000114 0.0001 1.4598 + 16. B(H 14,C 7) 1.0983 -0.000009 0.0000 1.0983 + 17. B(H 15,C 9) 1.1072 0.000017 0.0003 1.1075 + 18. B(H 16,C 9) 1.1042 -0.000029 0.0001 1.1043 + 19. B(H 17,C 9) 1.1083 0.000039 -0.0003 1.1080 + 20. B(H 18,C 12) 1.1053 -0.000007 0.0000 1.1053 + 21. B(H 19,C 12) 1.1086 0.000010 0.0000 1.1086 + 22. B(H 20,C 12) 1.1057 0.000002 0.0000 1.1058 + 23. B(H 21,C 13) 1.1077 0.000020 -0.0000 1.1077 + 24. B(H 22,C 13) 1.1072 0.000011 -0.0000 1.1072 + 25. B(H 23,C 13) 1.1038 0.000014 0.0001 1.1039 + 26. A(C 3,N 0,C 13) 117.64 0.000048 -0.00 117.64 + 27. A(C 1,N 0,C 13) 115.01 0.000086 0.00 115.02 + 28. A(C 1,N 0,C 3) 127.34 -0.000134 0.00 127.34 + 29. A(N 0,C 1,N 2) 116.84 0.000124 0.01 116.84 + 30. A(N 0,C 1,O 10) 121.68 0.000138 -0.00 121.67 + 31. A(N 2,C 1,O 10) 121.49 -0.000262 -0.00 121.49 + 32. A(C 1,N 2,C 9) 118.27 0.000004 -0.03 118.25 + 33. A(C 1,N 2,C 5) 119.92 -0.000122 0.01 119.93 + 34. A(C 5,N 2,C 9) 121.80 0.000117 0.04 121.84 + 35. A(N 0,C 3,C 4) 110.70 0.000103 -0.00 110.70 + 36. A(N 0,C 3,O 11) 122.50 -0.000260 0.02 122.51 + 37. A(C 4,C 3,O 11) 126.81 0.000156 -0.01 126.79 + 38. A(C 3,C 4,N 6) 131.11 0.000075 -0.01 131.10 + 39. A(C 3,C 4,C 5) 123.86 -0.000123 0.01 123.87 + 40. A(C 5,C 4,N 6) 105.03 0.000049 -0.00 105.02 + 41. A(N 2,C 5,C 4) 121.34 0.000152 -0.02 121.32 + 42. A(C 4,C 5,N 8) 111.72 -0.000044 0.00 111.72 + 43. A(N 2,C 5,N 8) 126.94 -0.000108 0.02 126.96 + 44. A(C 7,N 6,C 12) 128.06 0.000233 -0.04 128.02 + 45. A(C 4,N 6,C 12) 126.07 -0.000255 0.04 126.12 + 46. A(C 4,N 6,C 7) 105.83 0.000023 -0.01 105.82 + 47. A(N 8,C 7,H 14) 125.25 0.000546 -0.06 125.19 + 48. A(N 6,C 7,H 14) 121.19 -0.000407 0.05 121.24 + 49. A(N 6,C 7,N 8) 113.56 -0.000138 0.02 113.58 + 50. A(C 5,N 8,C 7) 103.87 0.000111 -0.01 103.86 + 51. A(H 15,C 9,H 17) 107.78 -0.000005 -0.00 107.77 + 52. A(N 2,C 9,H 17) 110.53 -0.000055 -0.05 110.47 + 53. A(H 15,C 9,H 16) 110.60 0.000188 -0.16 110.44 + 54. A(N 2,C 9,H 16) 107.66 -0.000138 -0.02 107.63 + 55. A(H 16,C 9,H 17) 110.19 0.000170 0.08 110.26 + 56. A(N 2,C 9,H 15) 110.11 -0.000158 0.16 110.27 + 57. A(H 19,C 12,H 20) 109.42 0.000043 -0.02 109.40 + 58. A(H 18,C 12,H 20) 110.19 0.000049 -0.03 110.17 + 59. A(N 6,C 12,H 20) 109.02 0.000053 -0.01 109.01 + 60. A(H 18,C 12,H 19) 107.73 0.000016 0.01 107.75 + 61. A(N 6,C 12,H 19) 110.76 -0.000104 0.03 110.78 + 62. A(N 6,C 12,H 18) 109.71 -0.000057 0.02 109.73 + 63. A(H 21,C 13,H 23) 110.51 0.000024 0.00 110.51 + 64. A(N 0,C 13,H 23) 107.20 0.000125 -0.03 107.17 + 65. A(H 21,C 13,H 22) 107.73 0.000150 -0.01 107.72 + 66. A(N 0,C 13,H 22) 110.19 -0.000235 0.06 110.25 + 67. A(H 22,C 13,H 23) 110.84 0.000080 -0.05 110.79 + 68. A(N 0,C 13,H 21) 110.39 -0.000151 0.03 110.42 + 69. D(N 2,C 1,N 0,C 13) -179.70 -0.000008 -0.04 -179.75 + 70. D(O 10,C 1,N 0,C 3) -179.94 0.000028 -0.08 -180.02 + 71. D(O 10,C 1,N 0,C 13) 0.18 0.000014 0.01 0.19 + 72. D(N 2,C 1,N 0,C 3) 0.18 0.000005 -0.14 0.04 + 73. D(C 5,N 2,C 1,O 10) 179.48 -0.000012 0.11 179.59 + 74. D(C 5,N 2,C 1,N 0) -0.64 0.000011 0.16 -0.47 + 75. D(C 9,N 2,C 1,N 0) -179.79 0.000048 -0.21 -180.00 + 76. D(C 9,N 2,C 1,O 10) 0.33 0.000025 -0.27 0.06 + 77. D(O 11,C 3,N 0,C 13) 0.58 0.000060 -0.11 0.47 + 78. D(O 11,C 3,N 0,C 1) -179.30 0.000047 -0.01 -179.31 + 79. D(C 4,C 3,N 0,C 1) 0.42 -0.000047 0.10 0.52 + 80. D(C 4,C 3,N 0,C 13) -179.70 -0.000034 0.00 -179.70 + 81. D(N 6,C 4,C 3,N 0) -179.72 0.000002 -0.04 -179.76 + 82. D(C 5,C 4,C 3,O 11) 179.09 -0.000018 0.02 179.11 + 83. D(C 5,C 4,C 3,N 0) -0.62 0.000083 -0.10 -0.71 + 84. D(N 6,C 4,C 3,O 11) -0.02 -0.000098 0.08 0.06 + 85. D(N 8,C 5,C 4,N 6) -0.04 -0.000020 -0.00 -0.04 + 86. D(N 8,C 5,C 4,C 3) -179.34 -0.000083 0.04 -179.30 + 87. D(N 2,C 5,C 4,C 3) 0.22 -0.000077 0.14 0.36 + 88. D(N 8,C 5,N 2,C 9) -0.92 -0.000008 0.34 -0.58 + 89. D(N 2,C 5,C 4,N 6) 179.52 -0.000014 0.10 179.62 + 90. D(N 8,C 5,N 2,C 1) 179.96 0.000031 -0.06 179.90 + 91. D(C 4,C 5,N 2,C 9) 179.58 -0.000016 0.23 179.81 + 92. D(C 4,C 5,N 2,C 1) 0.46 0.000023 -0.17 0.29 + 93. D(C 12,N 6,C 4,C 5) 177.87 0.000000 0.01 177.88 + 94. D(C 12,N 6,C 4,C 3) -2.90 0.000068 -0.03 -2.94 + 95. D(C 7,N 6,C 4,C 5) 0.10 -0.000025 0.01 0.11 + 96. D(C 7,N 6,C 4,C 3) 179.33 0.000043 -0.04 179.29 + 97. D(H 14,C 7,N 6,C 4) -179.99 0.000011 -0.01 -179.99 + 98. D(N 8,C 7,N 6,C 12) -177.84 0.000053 -0.02 -177.86 + 99. D(N 8,C 7,N 6,C 4) -0.13 0.000065 -0.02 -0.14 + 100. D(H 14,C 7,N 6,C 12) 2.30 0.000000 -0.01 2.29 + 101. D(C 5,N 8,C 7,H 14) 179.95 -0.000020 0.00 179.95 + 102. D(C 5,N 8,C 7,N 6) 0.10 -0.000075 0.02 0.11 + 103. D(C 7,N 8,C 5,C 4) -0.03 0.000056 -0.01 -0.04 + 104. D(C 7,N 8,C 5,N 2) -179.57 0.000048 -0.11 -179.68 + 105. D(H 17,C 9,N 2,C 1) 63.03 -0.000078 -2.00 61.04 + 106. D(H 16,C 9,N 2,C 5) 4.28 0.000050 -2.34 1.94 + 107. D(H 16,C 9,N 2,C 1) -176.58 0.000010 -1.95 -178.53 + 108. D(H 15,C 9,N 2,C 5) 124.93 0.000101 -2.45 122.48 + 109. D(H 15,C 9,N 2,C 1) -55.93 0.000062 -2.06 -57.99 + 110. D(H 20,C 12,N 6,C 4) 166.50 0.000001 -0.08 166.42 + 111. D(H 19,C 12,N 6,C 7) 104.22 0.000047 -0.09 104.13 + 112. D(H 19,C 12,N 6,C 4) -73.06 0.000024 -0.10 -73.15 + 113. D(H 18,C 12,N 6,C 7) -136.98 -0.000033 -0.05 -137.03 + 114. D(H 18,C 12,N 6,C 4) 45.75 -0.000056 -0.06 45.69 + 115. D(H 23,C 13,N 0,C 1) -178.77 0.000020 -0.43 -179.20 + 116. D(H 22,C 13,N 0,C 3) 122.04 0.000047 -0.38 121.66 + 117. D(H 22,C 13,N 0,C 1) -58.06 0.000058 -0.47 -58.53 + 118. D(H 21,C 13,N 0,C 3) -119.08 -0.000009 -0.34 -119.43 + 119. D(H 21,C 13,N 0,C 1) 60.81 0.000002 -0.43 60.38 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.727 %) +Internal coordinates : 0.000 s ( 0.881 %) +B/P matrices and projection : 0.002 s (35.280 %) +Hessian update/contruction : 0.000 s ( 9.718 %) +Making the step : 0.001 s (30.476 %) +Converting the step to Cartesian: 0.000 s ( 3.261 %) +Storing new data : 0.000 s ( 0.992 %) +Checking convergence : 0.000 s ( 1.476 %) +Final printing : 0.001 s (17.188 %) +Total time : 0.005 s + +Time for energy+gradient : 29.874 s +Time for complete geometry iter : 29.908 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 18 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.533120 0.655125 -0.073063 + C 1.701894 -0.746695 -0.142002 + N 0.541098 -1.526907 -0.081249 + C 0.307986 1.373649 0.053044 + C -0.808007 0.468158 0.118410 + C -0.687937 -0.920505 0.049752 + N -2.169860 0.705992 0.236397 + C -2.764428 -0.524260 0.233554 + N -1.899773 -1.534821 0.120561 + C 0.679792 -2.975243 -0.149807 + O 2.811454 -1.256947 -0.251057 + O 0.263017 2.605382 0.092773 + C -2.802624 2.005578 0.385463 + C 2.768210 1.429901 -0.145794 + H -3.854538 -0.630248 0.315806 + H 1.193356 -3.267629 -1.086457 + H -0.334448 -3.410496 -0.114039 + H 1.287055 -3.346999 0.699124 + H -2.366896 2.717982 -0.338605 + H -2.632603 2.411514 1.402964 + H -3.889079 1.899518 0.209206 + H 3.290358 1.235833 -1.103228 + H 3.451600 1.139708 0.675577 + H 2.489853 2.495109 -0.066029 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.897176 1.238007 -0.138069 + 1 C 6.0000 0 12.011 3.216114 -1.411049 -0.268345 + 2 N 7.0000 0 14.007 1.022526 -2.885436 -0.153538 + 3 C 6.0000 0 12.011 0.582008 2.595820 0.100238 + 4 C 6.0000 0 12.011 -1.526912 0.884690 0.223762 + 5 C 6.0000 0 12.011 -1.300013 -1.739502 0.094018 + 6 N 7.0000 0 14.007 -4.100441 1.334132 0.446726 + 7 C 6.0000 0 12.011 -5.224011 -0.990707 0.441353 + 8 N 7.0000 0 14.007 -3.590050 -2.900392 0.227827 + 9 C 6.0000 0 12.011 1.284621 -5.622394 -0.283095 + 10 O 8.0000 0 15.999 5.312878 -2.375285 -0.474430 + 11 O 8.0000 0 15.999 0.497031 4.923459 0.175315 + 12 C 6.0000 0 12.011 -5.296192 3.789993 0.728419 + 13 C 6.0000 0 12.011 5.231159 2.702122 -0.275511 + 14 H 1.0000 0 1.008 -7.284020 -1.190996 0.596786 + 15 H 1.0000 0 1.008 2.255116 -6.174925 -2.053106 + 16 H 1.0000 0 1.008 -0.632016 -6.444904 -0.215503 + 17 H 1.0000 0 1.008 2.432181 -6.324911 1.321154 + 18 H 1.0000 0 1.008 -4.472786 5.136241 -0.639870 + 19 H 1.0000 0 1.008 -4.974898 4.557100 2.651218 + 20 H 1.0000 0 1.008 -7.349294 3.589569 0.395341 + 21 H 1.0000 0 1.008 6.217875 2.335386 -2.084798 + 22 H 1.0000 0 1.008 6.522578 2.153737 1.276655 + 23 H 1.0000 0 1.008 4.705141 4.715073 -0.124778 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413625524116 0.00000000 0.00000000 + N 2 1 0 1.399953904666 116.84294236 0.00000000 + C 1 2 3 1.425879503686 127.34431275 0.04129772 + C 4 1 2 1.438619445953 110.69358653 0.51901971 + C 3 2 1 1.376739071438 119.92488410 359.52868238 + N 5 4 1 1.387490443567 131.10023617 180.23976570 + C 7 5 4 1.366396152658 105.81810303 179.28864350 + N 8 7 5 1.334777190393 113.57601170 359.85722661 + C 3 2 1 1.456575810212 118.23987570 179.99329453 + O 2 1 3 1.226120631068 121.67194543 179.93651259 + O 4 1 2 1.233194294864 122.51357031 180.69196790 + C 7 5 4 1.453112092265 126.11689083 357.06156916 + C 1 2 3 1.459800046140 115.01565616 180.25424554 + H 8 7 5 1.098334407419 121.23875095 180.00716455 + H 10 3 2 1.107497564965 110.27189180 302.00632295 + H 10 3 2 1.104268589196 107.63453416 181.47067476 + H 10 3 2 1.107996331330 110.47186285 61.03481141 + H 13 7 5 1.105283456308 109.72934011 45.69260397 + H 13 7 5 1.108602755526 110.78434382 286.84666116 + H 13 7 5 1.105757289530 109.00914131 166.41737206 + H 14 1 2 1.107691135395 110.42010258 60.38226204 + H 14 1 2 1.107195931657 110.25190119 301.46700390 + H 14 1 2 1.103862506119 107.16989498 180.80363564 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671365096501 0.00000000 0.00000000 + N 2 1 0 2.645529479932 116.84294236 0.00000000 + C 1 2 3 2.694521761938 127.34431275 0.04129772 + C 4 1 2 2.718596763785 110.69358653 0.51901971 + C 3 2 1 2.601659802887 119.92488410 359.52868238 + N 5 4 1 2.621976951775 131.10023617 180.23976570 + C 7 5 4 2.582114518967 105.81810303 179.28864350 + N 8 7 5 2.522363339648 113.57601170 359.85722661 + C 3 2 1 2.752529374595 118.23987570 179.99329453 + O 2 1 3 2.317032199870 121.67194543 179.93651259 + O 4 1 2 2.330399487207 122.51357031 180.69196790 + C 7 5 4 2.745983896270 126.11689083 357.06156916 + C 1 2 3 2.758622297490 115.01565616 180.25424554 + H 8 7 5 2.075551233484 121.23875095 180.00716455 + H 10 3 2 2.092867091768 110.27189180 302.00632295 + H 10 3 2 2.086765211871 107.63453416 181.47067476 + H 10 3 2 2.093809623603 110.47186285 61.03481141 + H 13 7 5 2.088683032776 109.72934011 45.69260397 + H 13 7 5 2.094955599254 110.78434382 286.84666116 + H 13 7 5 2.089578447798 109.00914131 166.41737206 + H 14 1 2 2.093232886868 110.42010258 60.38226204 + H 14 1 2 2.092297087424 110.25190119 301.46700390 + H 14 1 2 2.085997826070 107.16989498 180.80363564 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5625 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14136 + la=0 lb=0: 1685 shell pairs + la=1 lb=0: 2036 shell pairs + la=1 lb=1: 649 shell pairs + la=2 lb=0: 718 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.438061817660 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.209e-04 +Time for diagonalization ... 0.006 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 ... 0.008 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 ... 116129 +Total number of batches ... 1826 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1137217405275806 0.00e+00 4.51e-05 2.81e-03 1.09e-02 0.700 1.9 + 2 -679.1138018991455283 -8.02e-05 4.32e-05 2.57e-03 8.43e-03 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -679.1138633615521485 -6.15e-05 3.43e-05 1.95e-03 6.12e-03 0.700 1.4 + 4 -679.1139069111409299 -4.35e-05 8.50e-05 4.69e-03 4.35e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -679.1140087925664375 -1.02e-04 3.62e-06 1.02e-04 6.71e-05 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -679.1140088365773408 -4.40e-08 6.41e-06 2.51e-04 3.17e-05 1.9 + 7 -679.1140086235941453 2.13e-07 4.81e-06 1.91e-04 1.05e-04 1.3 + 8 -679.1140088610754901 -2.37e-07 9.83e-07 3.51e-05 5.50e-06 1.3 + 9 -679.1140088569086402 4.17e-09 7.17e-07 2.61e-05 1.59e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11400885795001 Eh -18479.63167 eV + +Components: +Nuclear Repulsion : 924.43806181765967 Eh 25155.23853 eV +Electronic Energy : -1603.55207067560968 Eh -43634.87020 eV +One Electron Energy: -2758.64513722494303 Eh -75066.55049 eV +Two Electron Energy: 1155.09306654933334 Eh 31431.68030 eV + +Virial components: +Potential Energy : -1351.64246447481014 Eh -36780.06132 eV +Kinetic Energy : 672.52845561686013 Eh 18300.42965 eV +Virial Ratio : 2.00979222988424 + +DFT components: +N(Alpha) : 51.000070489091 electrons +N(Beta) : 51.000070489091 electrons +N(Total) : 102.000140978183 electrons +E(X) : -87.622676813817 Eh +E(C) : -3.472338253282 Eh +E(XC) : -91.095015067099 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.1668e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6141e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.1653e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.7054e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5948e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0413e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 14.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029383125 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143391982762 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000362139 0.000234269 -0.000020671 + 2 C : 0.000364373 -0.000153718 -0.000035395 + 3 N : 0.000148661 -0.000425470 -0.000030351 + 4 C : 0.000163706 0.000407135 -0.000001713 + 5 C : -0.000386777 0.000005577 0.000030024 + 6 C : -0.000603666 -0.000098627 0.000044415 + 7 N : -0.000353270 -0.000001471 0.000027628 + 8 C : 0.000011131 -0.000113440 -0.000006968 + 9 N : -0.000411383 -0.000314993 0.000018492 + 10 C : 0.000112418 -0.000558211 -0.000032042 + 11 O : 0.000438961 -0.000199159 -0.000043143 + 12 O : 0.000133579 0.000530299 -0.000000771 + 13 C : -0.000410959 0.000382452 0.000060814 + 14 C : 0.000439434 0.000282205 -0.000024893 + 15 H : -0.000094832 -0.000055918 0.000004197 + 16 H : 0.000028891 -0.000112090 -0.000033049 + 17 H : 0.000016071 -0.000128406 -0.000007597 + 18 H : 0.000032868 -0.000116230 0.000020378 + 19 H : -0.000087635 0.000098813 -0.000008712 + 20 H : -0.000094530 0.000093766 0.000050812 + 21 H : -0.000079666 0.000077180 0.000004815 + 22 H : 0.000099832 0.000048835 -0.000034344 + 23 H : 0.000103884 0.000045510 0.000020409 + 24 H : 0.000066772 0.000071694 -0.000002337 + +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 ... 0.0018084577 +RMS gradient ... 0.0002131288 +MAX gradient ... 0.0006036659 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000203998 0.000018493 0.000001519 + 2 C : -0.000418333 0.000402518 -0.000010059 + 3 N : -0.000125112 -0.000255539 -0.000156354 + 4 C : -0.000203660 -0.000274485 0.000178932 + 5 C : -0.000221188 0.000211093 -0.000312983 + 6 C : 0.000162135 0.000008804 0.000047702 + 7 N : 0.000013499 0.000064739 0.000216648 + 8 C : -0.000006270 -0.000790365 -0.000146131 + 9 N : 0.000175871 0.000308732 0.000174703 + 10 C : 0.000020292 -0.000106896 0.000071352 + 11 O : 0.000181133 -0.000252469 0.000030453 + 12 O : 0.000157028 0.000062471 -0.000022369 + 13 C : -0.000020488 0.000065663 -0.000064973 + 14 C : 0.000027354 0.000035808 0.000083753 + 15 H : -0.000033639 0.000361558 0.000004713 + 16 H : 0.000093073 0.000029585 0.000033466 + 17 H : -0.000060531 0.000121865 0.000001198 + 18 H : 0.000080493 -0.000002104 -0.000038147 + 19 H : 0.000030946 -0.000008053 0.000014332 + 20 H : 0.000039588 -0.000013842 0.000006877 + 21 H : 0.000001368 0.000016122 -0.000000487 + 22 H : -0.000030725 0.000014028 -0.000062051 + 23 H : -0.000068250 -0.000055686 -0.000011287 + 24 H : 0.000001416 0.000037961 -0.000040808 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002361179 0.0001700043 -0.0004348864 + +Norm of the Cartesian gradient ... 0.0014343252 +RMS gradient ... 0.0001690368 +MAX gradient ... 0.0007903650 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.779 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.461 sec ( 3.9%) +RI-J Coulomb gradient .... 2.520 sec ( 21.4%) +XC gradient .... 8.767 sec ( 74.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143391983 Eh +Current gradient norm .... 0.001434325 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999191034 +Lowest eigenvalues of augmented Hessian: + -0.000007364 0.000633849 0.001277446 0.006341018 0.015177935 +Length of the computed step .... 0.040247938 +The final length of the internal step .... 0.040247938 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0036895224 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0070070700 RMS(Int)= 0.5759144563 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003688 +Previously predicted energy change .... -0.000005952 +Actually observed energy change .... -0.000008262 +Ratio of predicted to observed change .... 1.388048737 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000082620 0.0000050000 NO + RMS gradient 0.0000864840 0.0001000000 YES + MAX gradient 0.0004087308 0.0003000000 NO + RMS step 0.0036895224 0.0020000000 NO + MAX step 0.0182501862 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.13 + Max(Dihed) 1.05 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,N 0) 1.4136 -0.000083 0.0002 1.4138 + 2. B(N 2,C 1) 1.4000 -0.000078 0.0000 1.4000 + 3. B(C 3,N 0) 1.4259 -0.000033 -0.0002 1.4256 + 4. B(C 4,C 3) 1.4386 -0.000060 0.0001 1.4387 + 5. B(C 5,C 4) 1.3955 0.000051 -0.0000 1.3955 + 6. B(C 5,N 2) 1.3767 -0.000048 0.0000 1.3768 + 7. B(N 6,C 4) 1.3875 -0.000125 0.0002 1.3877 + 8. B(C 7,N 6) 1.3664 0.000153 -0.0002 1.3662 + 9. B(N 8,C 7) 1.3348 -0.000115 0.0001 1.3349 + 10. B(N 8,C 5) 1.3605 -0.000092 0.0002 1.3607 + 11. B(C 9,N 2) 1.4566 -0.000035 -0.0001 1.4565 + 12. B(O 10,C 1) 1.2261 0.000266 -0.0000 1.2261 + 13. B(O 11,C 3) 1.2332 0.000056 0.0001 1.2332 + 14. B(C 12,N 6) 1.4531 0.000019 -0.0001 1.4530 + 15. B(C 13,N 0) 1.4598 -0.000039 0.0000 1.4598 + 16. B(H 14,C 7) 1.0983 -0.000001 0.0000 1.0983 + 17. B(H 15,C 9) 1.1075 0.000011 0.0001 1.1076 + 18. B(H 16,C 9) 1.1043 0.000004 0.0000 1.1043 + 19. B(H 17,C 9) 1.1080 0.000014 -0.0002 1.1078 + 20. B(H 18,C 12) 1.1053 -0.000005 0.0000 1.1053 + 21. B(H 19,C 12) 1.1086 0.000006 -0.0000 1.1086 + 22. B(H 20,C 12) 1.1058 -0.000000 0.0000 1.1058 + 23. B(H 21,C 13) 1.1077 0.000032 -0.0001 1.1076 + 24. B(H 22,C 13) 1.1072 -0.000034 0.0001 1.1073 + 25. B(H 23,C 13) 1.1039 0.000037 0.0000 1.1039 + 26. A(C 3,N 0,C 13) 117.64 -0.000007 -0.01 117.63 + 27. A(C 1,N 0,C 13) 115.02 0.000094 -0.01 115.01 + 28. A(C 1,N 0,C 3) 127.34 -0.000087 0.01 127.36 + 29. A(N 0,C 1,N 2) 116.84 0.000131 -0.02 116.83 + 30. A(N 0,C 1,O 10) 121.67 0.000108 -0.02 121.65 + 31. A(N 2,C 1,O 10) 121.49 -0.000239 0.04 121.52 + 32. A(C 1,N 2,C 9) 118.24 -0.000080 0.01 118.25 + 33. A(C 1,N 2,C 5) 119.92 -0.000112 0.02 119.95 + 34. A(C 5,N 2,C 9) 121.83 0.000192 -0.02 121.81 + 35. A(N 0,C 3,C 4) 110.69 0.000076 -0.01 110.68 + 36. A(N 0,C 3,O 11) 122.51 -0.000222 0.04 122.56 + 37. A(C 4,C 3,O 11) 126.79 0.000146 -0.03 126.76 + 38. A(C 3,C 4,N 6) 131.10 0.000074 -0.02 131.08 + 39. A(C 3,C 4,C 5) 123.87 -0.000099 0.02 123.90 + 40. A(C 5,C 4,N 6) 105.02 0.000026 -0.00 105.02 + 41. A(N 2,C 5,C 4) 121.32 0.000091 -0.03 121.29 + 42. A(C 4,C 5,N 8) 111.72 -0.000048 0.01 111.73 + 43. A(N 2,C 5,N 8) 126.96 -0.000043 0.02 126.97 + 44. A(C 7,N 6,C 12) 128.02 0.000132 -0.05 127.97 + 45. A(C 4,N 6,C 12) 126.12 -0.000130 0.05 126.17 + 46. A(C 4,N 6,C 7) 105.82 -0.000002 -0.01 105.81 + 47. A(N 8,C 7,H 14) 125.19 0.000409 -0.13 125.05 + 48. A(N 6,C 7,H 14) 121.24 -0.000336 0.11 121.35 + 49. A(N 6,C 7,N 8) 113.58 -0.000073 0.02 113.60 + 50. A(C 5,N 8,C 7) 103.86 0.000097 -0.02 103.84 + 51. A(H 15,C 9,H 17) 107.77 -0.000054 0.03 107.81 + 52. A(N 2,C 9,H 17) 110.47 0.000038 -0.02 110.46 + 53. A(H 15,C 9,H 16) 110.44 0.000115 -0.10 110.34 + 54. A(N 2,C 9,H 16) 107.63 -0.000167 0.03 107.67 + 55. A(H 16,C 9,H 17) 110.26 0.000107 -0.03 110.24 + 56. A(N 2,C 9,H 15) 110.27 -0.000035 0.08 110.35 + 57. A(H 19,C 12,H 20) 109.40 0.000017 -0.02 109.38 + 58. A(H 18,C 12,H 20) 110.17 0.000017 -0.03 110.14 + 59. A(N 6,C 12,H 20) 109.01 0.000042 -0.02 108.99 + 60. A(H 18,C 12,H 19) 107.75 0.000010 0.01 107.76 + 61. A(N 6,C 12,H 19) 110.78 -0.000061 0.03 110.82 + 62. A(N 6,C 12,H 18) 109.73 -0.000026 0.02 109.75 + 63. A(H 21,C 13,H 23) 110.51 -0.000026 0.02 110.54 + 64. A(N 0,C 13,H 23) 107.17 0.000040 -0.02 107.15 + 65. A(H 21,C 13,H 22) 107.72 0.000068 -0.02 107.70 + 66. A(N 0,C 13,H 22) 110.25 -0.000106 0.06 110.32 + 67. A(H 22,C 13,H 23) 110.79 0.000055 -0.06 110.73 + 68. A(N 0,C 13,H 21) 110.42 -0.000033 0.02 110.44 + 69. D(N 2,C 1,N 0,C 13) -179.75 -0.000020 -0.01 -179.75 + 70. D(O 10,C 1,N 0,C 3) 179.98 0.000035 -0.11 179.87 + 71. D(O 10,C 1,N 0,C 13) 0.19 0.000028 -0.02 0.17 + 72. D(N 2,C 1,N 0,C 3) 0.04 -0.000012 -0.09 -0.05 + 73. D(C 5,N 2,C 1,O 10) 179.59 -0.000036 0.14 179.74 + 74. D(C 5,N 2,C 1,N 0) -0.47 0.000012 0.13 -0.35 + 75. D(C 9,N 2,C 1,N 0) 179.99 0.000038 -0.22 179.77 + 76. D(C 9,N 2,C 1,O 10) 0.06 -0.000010 -0.21 -0.15 + 77. D(O 11,C 3,N 0,C 13) 0.47 0.000006 -0.03 0.45 + 78. D(O 11,C 3,N 0,C 1) -179.31 -0.000001 0.07 -179.24 + 79. D(C 4,C 3,N 0,C 1) 0.52 -0.000014 0.13 0.65 + 80. D(C 4,C 3,N 0,C 13) -179.70 -0.000007 0.04 -179.66 + 81. D(N 6,C 4,C 3,N 0) -179.76 -0.000026 0.12 -179.64 + 82. D(C 5,C 4,C 3,O 11) 179.11 0.000031 -0.15 178.96 + 83. D(C 5,C 4,C 3,N 0) -0.71 0.000046 -0.21 -0.92 + 84. D(N 6,C 4,C 3,O 11) 0.06 -0.000041 0.19 0.24 + 85. D(N 8,C 5,C 4,N 6) -0.05 -0.000007 -0.01 -0.06 + 86. D(N 8,C 5,C 4,C 3) -179.30 -0.000064 0.25 -179.05 + 87. D(N 2,C 5,C 4,C 3) 0.36 -0.000051 0.27 0.64 + 88. D(N 8,C 5,N 2,C 9) -0.58 0.000005 0.19 -0.40 + 89. D(N 2,C 5,C 4,N 6) 179.62 0.000006 0.01 179.63 + 90. D(N 8,C 5,N 2,C 1) 179.90 0.000033 -0.19 179.71 + 91. D(C 4,C 5,N 2,C 9) 179.81 -0.000011 0.16 179.96 + 92. D(C 4,C 5,N 2,C 1) 0.29 0.000018 -0.21 0.07 + 93. D(C 12,N 6,C 4,C 5) 177.88 -0.000005 0.01 177.89 + 94. D(C 12,N 6,C 4,C 3) -2.94 0.000056 -0.28 -3.22 + 95. D(C 7,N 6,C 4,C 5) 0.11 -0.000030 0.05 0.16 + 96. D(C 7,N 6,C 4,C 3) 179.29 0.000031 -0.24 179.05 + 97. D(H 14,C 7,N 6,C 4) -179.99 0.000015 -0.05 -180.04 + 98. D(N 8,C 7,N 6,C 12) -177.86 0.000043 -0.03 -177.89 + 99. D(N 8,C 7,N 6,C 4) -0.14 0.000060 -0.07 -0.22 + 100. D(H 14,C 7,N 6,C 12) 2.29 -0.000002 -0.01 2.28 + 101. D(C 5,N 8,C 7,H 14) 179.96 -0.000017 0.04 179.99 + 102. D(C 5,N 8,C 7,N 6) 0.11 -0.000063 0.07 0.18 + 103. D(C 7,N 8,C 5,C 4) -0.04 0.000041 -0.03 -0.07 + 104. D(C 7,N 8,C 5,N 2) -179.68 0.000027 -0.06 -179.74 + 105. D(H 17,C 9,N 2,C 1) 61.03 -0.000048 -0.60 60.43 + 106. D(H 16,C 9,N 2,C 5) 1.94 0.000029 -0.99 0.96 + 107. D(H 16,C 9,N 2,C 1) -178.53 0.000001 -0.62 -179.15 + 108. D(H 15,C 9,N 2,C 5) 122.48 0.000045 -1.05 121.43 + 109. D(H 15,C 9,N 2,C 1) -57.99 0.000017 -0.68 -58.67 + 110. D(H 20,C 12,N 6,C 4) 166.42 -0.000006 0.02 166.43 + 111. D(H 19,C 12,N 6,C 7) 104.13 0.000029 -0.05 104.08 + 112. D(H 19,C 12,N 6,C 4) -73.15 0.000004 -0.00 -73.15 + 113. D(H 18,C 12,N 6,C 7) -137.03 -0.000012 -0.00 -137.03 + 114. D(H 18,C 12,N 6,C 4) 45.69 -0.000037 0.05 45.74 + 115. D(H 23,C 13,N 0,C 1) -179.20 -0.000008 -0.50 -179.69 + 116. D(H 22,C 13,N 0,C 3) 121.66 0.000015 -0.47 121.19 + 117. D(H 22,C 13,N 0,C 1) -58.53 0.000021 -0.55 -59.08 + 118. D(H 21,C 13,N 0,C 3) -119.43 0.000012 -0.44 -119.87 + 119. D(H 21,C 13,N 0,C 1) 60.38 0.000018 -0.52 59.86 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.530 %) +Internal coordinates : 0.000 s ( 0.659 %) +B/P matrices and projection : 0.002 s (27.295 %) +Hessian update/contruction : 0.002 s (27.375 %) +Making the step : 0.001 s (23.742 %) +Converting the step to Cartesian: 0.000 s ( 2.797 %) +Storing new data : 0.000 s ( 0.916 %) +Checking convergence : 0.000 s ( 1.222 %) +Final printing : 0.001 s (15.464 %) +Total time : 0.006 s + +Time for energy+gradient : 28.366 s +Time for complete geometry iter : 28.402 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 19 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.533580 0.655031 -0.071424 + C 1.702488 -0.746960 -0.139848 + N 0.541569 -1.526952 -0.077886 + C 0.308680 1.373728 0.053330 + C -0.807155 0.468089 0.120926 + C -0.687729 -0.920533 0.051082 + N -2.169354 0.706504 0.236505 + C -2.764192 -0.523384 0.232332 + N -1.900061 -1.534543 0.119148 + C 0.679334 -2.975064 -0.150960 + O 2.812155 -1.256677 -0.249779 + O 0.262922 2.605536 0.091549 + C -2.802980 2.005512 0.385556 + C 2.768683 1.429771 -0.145288 + H -3.854227 -0.631229 0.313249 + H 1.178973 -3.267241 -1.095278 + H -0.334116 -3.410995 -0.102053 + H 1.297856 -3.348035 0.689064 + H -2.366932 2.718870 -0.337399 + H -2.635545 2.411038 1.403646 + H -3.889040 1.898756 0.207228 + H 3.295152 1.228401 -1.098724 + H 3.449411 1.147741 0.681204 + H 2.489127 2.495335 -0.074879 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.898045 1.237830 -0.134971 + 1 C 6.0000 0 12.011 3.217236 -1.411550 -0.264275 + 2 N 7.0000 0 14.007 1.023417 -2.885521 -0.147184 + 3 C 6.0000 0 12.011 0.583321 2.595970 0.100779 + 4 C 6.0000 0 12.011 -1.525301 0.884561 0.228517 + 5 C 6.0000 0 12.011 -1.299619 -1.739555 0.096530 + 6 N 7.0000 0 14.007 -4.099484 1.335099 0.446930 + 7 C 6.0000 0 12.011 -5.223566 -0.989052 0.439045 + 8 N 7.0000 0 14.007 -3.590594 -2.899865 0.225156 + 9 C 6.0000 0 12.011 1.283755 -5.622055 -0.285273 + 10 O 8.0000 0 15.999 5.314203 -2.374776 -0.472014 + 11 O 8.0000 0 15.999 0.496850 4.923750 0.173003 + 12 C 6.0000 0 12.011 -5.296865 3.789868 0.728594 + 13 C 6.0000 0 12.011 5.232053 2.701876 -0.274554 + 14 H 1.0000 0 1.008 -7.283434 -1.192851 0.591955 + 15 H 1.0000 0 1.008 2.227937 -6.174191 -2.069775 + 16 H 1.0000 0 1.008 -0.631388 -6.445847 -0.192852 + 17 H 1.0000 0 1.008 2.452592 -6.326870 1.302142 + 18 H 1.0000 0 1.008 -4.472853 5.137919 -0.637592 + 19 H 1.0000 0 1.008 -4.980458 4.556202 2.652507 + 20 H 1.0000 0 1.008 -7.349220 3.588129 0.391603 + 21 H 1.0000 0 1.008 6.226935 2.321342 -2.076288 + 22 H 1.0000 0 1.008 6.518442 2.168917 1.287289 + 23 H 1.0000 0 1.008 4.703768 4.715499 -0.141501 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413786381223 0.00000000 0.00000000 + N 2 1 0 1.399985443411 116.82595791 0.00000000 + C 1 2 3 1.425646012958 127.35838889 359.94660948 + C 4 1 2 1.438693248799 110.68022520 0.64853153 + C 3 2 1 1.376789728768 119.94378312 359.65531359 + N 5 4 1 1.387727206910 131.07814215 180.36037662 + C 7 5 4 1.366189474757 105.81153413 179.05176604 + N 8 7 5 1.334906799680 113.59776597 359.78345064 + C 3 2 1 1.456484197533 118.24771313 179.76320847 + O 2 1 3 1.226074217337 121.65017049 179.91826829 + O 4 1 2 1.233249952259 122.55588008 180.75844480 + C 7 5 4 1.452969218409 126.17189964 356.78250103 + C 1 2 3 1.459848576218 115.00788365 180.24944228 + H 8 7 5 1.098341724372 121.35070461 179.95972895 + H 10 3 2 1.107584819812 110.34823262 301.32593895 + H 10 3 2 1.104313783004 107.66540634 180.84772032 + H 10 3 2 1.107843716263 110.45650030 60.43393384 + H 13 7 5 1.105296968834 109.74725539 45.73990254 + H 13 7 5 1.108600578933 110.81692630 286.84624198 + H 13 7 5 1.105768339507 108.99345528 166.43301479 + H 14 1 2 1.107592375194 110.43958946 59.86151953 + H 14 1 2 1.107257479222 110.31606537 300.91886219 + H 14 1 2 1.103872694504 107.14505297 180.30800124 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671669072379 0.00000000 0.00000000 + N 2 1 0 2.645589079524 116.82595791 0.00000000 + C 1 2 3 2.694080528407 127.35838889 359.94660948 + C 4 1 2 2.718736230952 110.68022520 0.64853153 + C 3 2 1 2.601755531368 119.94378312 359.65531359 + N 5 4 1 2.622424369651 131.07814215 180.36037662 + C 7 5 4 2.581723954336 105.81153413 179.05176604 + N 8 7 5 2.522608265704 113.59776597 359.78345064 + C 3 2 1 2.752356251721 118.24771313 179.76320847 + O 2 1 3 2.316944490628 121.65017049 179.91826829 + O 4 1 2 2.330504664441 122.55588008 180.75844480 + C 7 5 4 2.745713903811 126.17189964 356.78250103 + C 1 2 3 2.758714006046 115.00788365 180.24944228 + H 8 7 5 2.075565060521 121.35070461 179.95972895 + H 10 3 2 2.093031979533 110.34823262 301.32593895 + H 10 3 2 2.086850615792 107.66540634 180.84772032 + H 10 3 2 2.093521222922 110.45650030 60.43393384 + H 13 7 5 2.088708567749 109.74725539 45.73990254 + H 13 7 5 2.094951486089 110.81692630 286.84624198 + H 13 7 5 2.089599329228 108.99345528 166.43301479 + H 14 1 2 2.093046257136 110.43958946 59.86151953 + H 14 1 2 2.092413395465 110.31606537 300.91886219 + H 14 1 2 2.086017079326 107.14505297 180.30800124 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5625 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14137 + la=0 lb=0: 1685 shell pairs + la=1 lb=0: 2036 shell pairs + la=1 lb=1: 649 shell pairs + la=2 lb=0: 718 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.411350717310 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.219e-04 +Time for diagonalization ... 0.007 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 ... 0.010 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 ... 116135 +Total number of batches ... 1827 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.1139476400308013 0.00e+00 2.94e-05 1.04e-03 4.12e-03 0.700 2.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -679.1139664563613678 -1.88e-05 9.04e-05 3.20e-03 3.19e-03 1.6 + *** Restarting incremental Fock matrix formation *** + 3 -679.1140144690575653 -4.80e-05 1.45e-05 3.79e-04 5.50e-05 2.0 + 4 -679.1140149261227634 -4.57e-07 5.10e-06 2.01e-04 5.09e-05 1.5 + 5 -679.1140148319609580 9.42e-08 3.76e-06 1.43e-04 1.11e-04 1.4 + 6 -679.1140149519790157 -1.20e-07 2.09e-06 7.46e-05 1.35e-05 1.4 + 7 -679.1140149343232224 1.77e-08 1.50e-06 5.45e-05 3.67e-05 1.3 + 8 -679.1140149537213802 -1.94e-08 8.07e-07 2.67e-05 3.18e-06 1.4 + 9 -679.1140149474917962 6.23e-09 5.51e-07 2.09e-05 7.18e-06 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11401495056361 Eh -18479.63183 eV + +Components: +Nuclear Repulsion : 924.41135071731014 Eh 25154.51168 eV +Electronic Energy : -1603.52536566787376 Eh -43634.14352 eV +One Electron Energy: -2758.59130085551624 Eh -75065.08553 eV +Two Electron Energy: 1155.06593518764248 Eh 31430.94201 eV + +Virial components: +Potential Energy : -1351.64169850862982 Eh -36780.04048 eV +Kinetic Energy : 672.52768355806631 Eh 18300.40864 eV +Virial Ratio : 2.00979339818051 + +DFT components: +N(Alpha) : 51.000070202384 electrons +N(Beta) : 51.000070202384 electrons +N(Total) : 102.000140404767 electrons +E(X) : -87.622501380392 Eh +E(C) : -3.472321611213 Eh +E(XC) : -91.094822991605 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.2296e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0885e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.5092e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1874e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.1827e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0356e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.029381467 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143396417515 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 3.0 sec) +XC gradient ... done ( 9.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000362080 0.000234132 -0.000020254 + 2 C : 0.000364464 -0.000153746 -0.000034961 + 3 N : 0.000148723 -0.000425409 -0.000029282 + 4 C : 0.000163840 0.000407157 -0.000001813 + 5 C : -0.000386822 0.000005490 0.000030237 + 6 C : -0.000604217 -0.000098472 0.000044321 + 7 N : -0.000353231 -0.000001273 0.000027614 + 8 C : 0.000012132 -0.000113334 -0.000006756 + 9 N : -0.000411464 -0.000315082 0.000018272 + 10 C : 0.000112121 -0.000558249 -0.000032600 + 11 O : 0.000439087 -0.000199012 -0.000042912 + 12 O : 0.000133509 0.000530316 -0.000001405 + 13 C : -0.000411194 0.000382313 0.000060806 + 14 C : 0.000439388 0.000282193 -0.000025076 + 15 H : -0.000094784 -0.000055936 0.000004034 + 16 H : 0.000028758 -0.000112625 -0.000033691 + 17 H : 0.000016076 -0.000128402 -0.000007267 + 18 H : 0.000032860 -0.000115750 0.000019858 + 19 H : -0.000087608 0.000098800 -0.000008676 + 20 H : -0.000094538 0.000093722 0.000050813 + 21 H : -0.000079668 0.000077158 0.000004767 + 22 H : 0.000099773 0.000048479 -0.000034130 + 23 H : 0.000103977 0.000045816 0.000020663 + 24 H : 0.000066739 0.000071716 -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 ... 0.0018086563 +RMS gradient ... 0.0002131522 +MAX gradient ... 0.0006042172 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000030201 0.000005566 0.000045199 + 2 C : -0.000333417 0.000246251 -0.000005987 + 3 N : -0.000130243 -0.000130909 0.000010317 + 4 C : 0.000010846 -0.000247414 -0.000054298 + 5 C : -0.000004207 0.000093738 -0.000147147 + 6 C : 0.000141557 -0.000034111 0.000020936 + 7 N : -0.000049216 0.000134568 0.000115044 + 8 C : 0.000039514 -0.000324077 -0.000023021 + 9 N : -0.000033765 0.000102097 0.000030303 + 10 C : 0.000099499 0.000085184 0.000008078 + 11 O : 0.000241996 -0.000150968 0.000001445 + 12 O : 0.000053443 0.000137359 0.000046951 + 13 C : 0.000035383 -0.000051656 -0.000018093 + 14 C : 0.000033229 -0.000084367 0.000065092 + 15 H : -0.000018953 0.000138174 0.000004638 + 16 H : 0.000011404 -0.000018988 0.000024669 + 17 H : -0.000037092 0.000020816 0.000012341 + 18 H : -0.000003387 -0.000036546 -0.000028864 + 19 H : -0.000010975 0.000006940 -0.000002445 + 20 H : -0.000006471 0.000003555 0.000000617 + 21 H : 0.000001662 0.000019032 -0.000004750 + 22 H : 0.000017743 0.000044846 -0.000021969 + 23 H : -0.000014733 0.000018197 -0.000037902 + 24 H : -0.000013616 0.000022716 -0.000041153 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002563897 0.0001873388 -0.0004329523 + +Norm of the Cartesian gradient ... 0.0008065404 +RMS gradient ... 0.0000950517 +MAX gradient ... 0.0003334166 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.949 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.474 sec ( 3.7%) +RI-J Coulomb gradient .... 3.029 sec ( 23.4%) +XC gradient .... 9.418 sec ( 72.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 37.7 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 .... 24 +Number of internal coordinates .... 119 +Current Energy .... -679.143396418 Eh +Current gradient norm .... 0.000806540 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999970156 +Lowest eigenvalues of augmented Hessian: + -0.000001120 0.000641668 0.001324725 0.006187989 0.013061279 +Length of the computed step .... 0.007725981 +The final length of the internal step .... 0.007725981 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0007082395 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0009641097 RMS(Int)= 0.5759587334 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000560 +Previously predicted energy change .... -0.000003688 +Actually observed energy change .... -0.000004435 +Ratio of predicted to observed change .... 1.202513910 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000044348 0.0000050000 YES + RMS gradient 0.0000457540 0.0001000000 YES + MAX gradient 0.0002816248 0.0003000000 YES + RMS step 0.0007082395 0.0020000000 YES + MAX step 0.0027990245 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.06 + Max(Dihed) 0.16 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,N 0) 1.4138 -0.000061 0.0001 1.4139 + 2. B(N 2,C 1) 1.4000 -0.000001 -0.0000 1.4000 + 3. B(C 3,N 0) 1.4256 -0.000102 0.0000 1.4257 + 4. B(C 4,C 3) 1.4387 -0.000029 0.0000 1.4387 + 5. B(C 5,C 4) 1.3955 0.000059 -0.0001 1.3954 + 6. B(C 5,N 2) 1.3768 -0.000056 0.0001 1.3769 + 7. B(N 6,C 4) 1.3877 0.000023 0.0000 1.3878 + 8. B(C 7,N 6) 1.3662 0.000079 -0.0001 1.3661 + 9. B(N 8,C 7) 1.3349 -0.000072 0.0001 1.3350 + 10. B(N 8,C 5) 1.3607 0.000028 0.0000 1.3607 + 11. B(C 9,N 2) 1.4565 -0.000046 0.0000 1.4565 + 12. B(O 10,C 1) 1.2261 0.000282 -0.0001 1.2259 + 13. B(O 11,C 3) 1.2332 0.000137 -0.0001 1.2332 + 14. B(C 12,N 6) 1.4530 -0.000038 0.0000 1.4530 + 15. B(C 13,N 0) 1.4598 0.000023 -0.0000 1.4598 + 16. B(H 14,C 7) 1.0983 0.000005 -0.0000 1.0983 + 17. B(H 15,C 9) 1.1076 -0.000007 0.0000 1.1076 + 18. B(H 16,C 9) 1.1043 0.000023 -0.0000 1.1043 + 19. B(H 17,C 9) 1.1078 -0.000013 0.0000 1.1078 + 20. B(H 18,C 12) 1.1053 -0.000001 0.0000 1.1053 + 21. B(H 19,C 12) 1.1086 -0.000000 -0.0000 1.1086 + 22. B(H 20,C 12) 1.1058 -0.000000 0.0000 1.1058 + 23. B(H 21,C 13) 1.1076 0.000014 -0.0000 1.1076 + 24. B(H 22,C 13) 1.1073 -0.000040 0.0000 1.1073 + 25. B(H 23,C 13) 1.1039 0.000026 -0.0000 1.1038 + 26. A(C 3,N 0,C 13) 117.63 -0.000040 0.00 117.64 + 27. A(C 1,N 0,C 13) 115.01 0.000059 -0.01 115.00 + 28. A(C 1,N 0,C 3) 127.36 -0.000019 0.01 127.37 + 29. A(N 0,C 1,N 2) 116.83 0.000061 -0.01 116.81 + 30. A(N 0,C 1,O 10) 121.65 0.000007 -0.01 121.64 + 31. A(N 2,C 1,O 10) 121.52 -0.000068 0.02 121.54 + 32. A(C 1,N 2,C 9) 118.25 -0.000038 0.01 118.25 + 33. A(C 1,N 2,C 5) 119.94 -0.000055 0.01 119.95 + 34. A(C 5,N 2,C 9) 121.81 0.000093 -0.02 121.79 + 35. A(N 0,C 3,C 4) 110.68 0.000028 -0.01 110.67 + 36. A(N 0,C 3,O 11) 122.56 -0.000075 0.02 122.57 + 37. A(C 4,C 3,O 11) 126.76 0.000046 -0.01 126.75 + 38. A(C 3,C 4,N 6) 131.08 0.000034 -0.01 131.07 + 39. A(C 3,C 4,C 5) 123.89 -0.000030 0.01 123.90 + 40. A(C 5,C 4,N 6) 105.02 -0.000004 -0.00 105.02 + 41. A(N 2,C 5,C 4) 121.29 0.000015 -0.01 121.28 + 42. A(C 4,C 5,N 8) 111.73 -0.000020 0.00 111.74 + 43. A(N 2,C 5,N 8) 126.97 0.000005 0.00 126.98 + 44. A(C 7,N 6,C 12) 127.97 -0.000001 -0.01 127.96 + 45. A(C 4,N 6,C 12) 126.17 0.000017 0.01 126.18 + 46. A(C 4,N 6,C 7) 105.81 -0.000015 0.00 105.81 + 47. A(N 8,C 7,H 14) 125.05 0.000136 -0.06 124.99 + 48. A(N 6,C 7,H 14) 121.35 -0.000144 0.05 121.40 + 49. A(N 6,C 7,N 8) 113.60 0.000009 0.00 113.60 + 50. A(C 5,N 8,C 7) 103.84 0.000030 -0.01 103.83 + 51. A(H 15,C 9,H 17) 107.81 -0.000043 0.02 107.82 + 52. A(N 2,C 9,H 17) 110.46 0.000070 -0.01 110.45 + 53. A(H 15,C 9,H 16) 110.34 0.000015 -0.02 110.32 + 54. A(N 2,C 9,H 16) 107.67 -0.000063 0.02 107.68 + 55. A(H 16,C 9,H 17) 110.24 -0.000004 -0.01 110.22 + 56. A(N 2,C 9,H 15) 110.35 0.000027 0.01 110.36 + 57. A(H 19,C 12,H 20) 109.38 -0.000011 -0.00 109.37 + 58. A(H 18,C 12,H 20) 110.14 -0.000018 -0.00 110.14 + 59. A(N 6,C 12,H 20) 108.99 0.000014 -0.01 108.99 + 60. A(H 18,C 12,H 19) 107.76 -0.000002 0.00 107.76 + 61. A(N 6,C 12,H 19) 110.82 0.000002 0.01 110.82 + 62. A(N 6,C 12,H 18) 109.75 0.000014 0.00 109.75 + 63. A(H 21,C 13,H 23) 110.54 -0.000048 0.01 110.54 + 64. A(N 0,C 13,H 23) 107.15 -0.000031 0.00 107.15 + 65. A(H 21,C 13,H 22) 107.70 -0.000014 -0.01 107.69 + 66. A(N 0,C 13,H 22) 110.32 0.000028 0.00 110.32 + 67. A(H 22,C 13,H 23) 110.73 0.000013 -0.00 110.73 + 68. A(N 0,C 13,H 21) 110.44 0.000053 0.00 110.44 + 69. D(N 2,C 1,N 0,C 13) -179.75 -0.000011 0.00 -179.75 + 70. D(O 10,C 1,N 0,C 3) 179.86 0.000011 -0.04 179.83 + 71. D(O 10,C 1,N 0,C 13) 0.17 0.000009 -0.02 0.15 + 72. D(N 2,C 1,N 0,C 3) -0.05 -0.000009 -0.02 -0.07 + 73. D(C 5,N 2,C 1,O 10) 179.74 -0.000018 0.04 179.78 + 74. D(C 5,N 2,C 1,N 0) -0.34 0.000002 0.02 -0.32 + 75. D(C 9,N 2,C 1,N 0) 179.76 0.000005 -0.04 179.72 + 76. D(C 9,N 2,C 1,O 10) -0.16 -0.000015 -0.02 -0.18 + 77. D(O 11,C 3,N 0,C 13) 0.45 -0.000026 0.04 0.49 + 78. D(O 11,C 3,N 0,C 1) -179.24 -0.000029 0.06 -179.18 + 79. D(C 4,C 3,N 0,C 1) 0.65 0.000006 0.05 0.70 + 80. D(C 4,C 3,N 0,C 13) -179.66 0.000008 0.03 -179.63 + 81. D(N 6,C 4,C 3,N 0) -179.64 -0.000033 0.10 -179.54 + 82. D(C 5,C 4,C 3,O 11) 178.96 0.000041 -0.11 178.85 + 83. D(C 5,C 4,C 3,N 0) -0.92 0.000005 -0.10 -1.02 + 84. D(N 6,C 4,C 3,O 11) 0.24 0.000003 0.09 0.33 + 85. D(N 8,C 5,C 4,N 6) -0.06 0.000014 -0.04 -0.09 + 86. D(N 8,C 5,C 4,C 3) -179.05 -0.000016 0.12 -178.94 + 87. D(N 2,C 5,C 4,C 3) 0.64 -0.000012 0.11 0.75 + 88. D(N 8,C 5,N 2,C 9) -0.40 0.000009 -0.01 -0.41 + 89. D(N 2,C 5,C 4,N 6) 179.63 0.000018 -0.04 179.59 + 90. D(N 8,C 5,N 2,C 1) 179.71 0.000012 -0.07 179.64 + 91. D(C 4,C 5,N 2,C 9) 179.96 0.000004 0.00 179.96 + 92. D(C 4,C 5,N 2,C 1) 0.07 0.000007 -0.07 0.00 + 93. D(C 12,N 6,C 4,C 5) 177.89 -0.000007 0.01 177.90 + 94. D(C 12,N 6,C 4,C 3) -3.22 0.000025 -0.16 -3.38 + 95. D(C 7,N 6,C 4,C 5) 0.16 -0.000018 0.04 0.20 + 96. D(C 7,N 6,C 4,C 3) 179.05 0.000015 -0.13 178.93 + 97. D(H 14,C 7,N 6,C 4) 179.96 0.000011 -0.04 179.92 + 98. D(N 8,C 7,N 6,C 12) -177.89 0.000005 -0.00 -177.90 + 99. D(N 8,C 7,N 6,C 4) -0.22 0.000016 -0.04 -0.25 + 100. D(H 14,C 7,N 6,C 12) 2.28 -0.000001 -0.00 2.28 + 101. D(C 5,N 8,C 7,H 14) 179.99 -0.000002 0.01 180.00 + 102. D(C 5,N 8,C 7,N 6) 0.18 -0.000007 0.01 0.19 + 103. D(C 7,N 8,C 5,C 4) -0.07 -0.000005 0.02 -0.05 + 104. D(C 7,N 8,C 5,N 2) -179.74 -0.000009 0.02 -179.71 + 105. D(H 17,C 9,N 2,C 1) 60.43 0.000005 -0.04 60.39 + 106. D(H 16,C 9,N 2,C 5) 0.96 0.000005 -0.12 0.84 + 107. D(H 16,C 9,N 2,C 1) -179.15 0.000002 -0.05 -179.20 + 108. D(H 15,C 9,N 2,C 5) 121.44 0.000000 -0.13 121.31 + 109. D(H 15,C 9,N 2,C 1) -58.67 -0.000003 -0.06 -58.73 + 110. D(H 20,C 12,N 6,C 4) 166.43 -0.000010 0.04 166.47 + 111. D(H 19,C 12,N 6,C 7) 104.08 0.000001 -0.01 104.07 + 112. D(H 19,C 12,N 6,C 4) -73.15 -0.000012 0.03 -73.12 + 113. D(H 18,C 12,N 6,C 7) -137.03 0.000008 0.00 -137.03 + 114. D(H 18,C 12,N 6,C 4) 45.74 -0.000005 0.04 45.78 + 115. D(H 23,C 13,N 0,C 1) -179.69 -0.000025 0.02 -179.67 + 116. D(H 22,C 13,N 0,C 3) 121.19 -0.000014 0.04 121.23 + 117. D(H 22,C 13,N 0,C 1) -59.08 -0.000012 0.02 -59.06 + 118. D(H 21,C 13,N 0,C 3) -119.87 0.000020 0.03 -119.83 + 119. D(H 21,C 13,N 0,C 1) 59.86 0.000022 0.01 59.87 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.735 %) +Internal coordinates : 0.000 s ( 0.864 %) +B/P matrices and projection : 0.002 s (35.639 %) +Hessian update/contruction : 0.000 s ( 9.942 %) +Making the step : 0.001 s (30.063 %) +Converting the step to Cartesian: 0.000 s ( 3.155 %) +Storing new data : 0.000 s ( 1.124 %) +Checking convergence : 0.000 s ( 1.405 %) +Final printing : 0.001 s (17.074 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 19 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.533694 0.655116 -0.071051 + C 1.702756 -0.746988 -0.139393 + N 0.541795 -1.526845 -0.076998 + C 0.308774 1.373874 0.053624 + C -0.806898 0.468047 0.122423 + C -0.687636 -0.920489 0.051777 + N -2.169234 0.706600 0.236542 + C -2.764138 -0.523119 0.231776 + N -1.900053 -1.534472 0.118778 + C 0.679145 -2.974993 -0.150886 + O 2.812335 -1.256406 -0.249935 + O 0.262550 2.605642 0.090683 + C -2.803085 2.005517 0.385561 + C 2.768824 1.429726 -0.145431 + H -3.854121 -0.631890 0.312058 + H 1.177107 -3.267028 -1.096154 + H -0.334166 -3.411021 -0.100588 + H 1.298785 -3.348278 0.688178 + H -2.366726 2.719109 -0.336982 + H -2.636424 2.410856 1.403853 + H -3.889012 1.898589 0.206516 + H 3.294851 1.228389 -1.099099 + H 3.450034 1.147481 0.680650 + H 2.489441 2.495283 -0.074600 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.898261 1.237990 -0.134267 + 1 C 6.0000 0 12.011 3.217743 -1.411603 -0.263415 + 2 N 7.0000 0 14.007 1.023844 -2.885319 -0.145505 + 3 C 6.0000 0 12.011 0.583499 2.596246 0.101335 + 4 C 6.0000 0 12.011 -1.524816 0.884481 0.231346 + 5 C 6.0000 0 12.011 -1.299444 -1.739471 0.097844 + 6 N 7.0000 0 14.007 -4.099258 1.335280 0.447000 + 7 C 6.0000 0 12.011 -5.223463 -0.988552 0.437993 + 8 N 7.0000 0 14.007 -3.590580 -2.899732 0.224457 + 9 C 6.0000 0 12.011 1.283398 -5.621921 -0.285134 + 10 O 8.0000 0 15.999 5.314544 -2.374264 -0.472309 + 11 O 8.0000 0 15.999 0.496148 4.923950 0.171365 + 12 C 6.0000 0 12.011 -5.297063 3.789878 0.728605 + 13 C 6.0000 0 12.011 5.232320 2.701791 -0.274826 + 14 H 1.0000 0 1.008 -7.283233 -1.194100 0.589704 + 15 H 1.0000 0 1.008 2.224410 -6.173789 -2.071431 + 16 H 1.0000 0 1.008 -0.631482 -6.445895 -0.190084 + 17 H 1.0000 0 1.008 2.454349 -6.327329 1.300468 + 18 H 1.0000 0 1.008 -4.472465 5.138372 -0.636804 + 19 H 1.0000 0 1.008 -4.982119 4.555857 2.652898 + 20 H 1.0000 0 1.008 -7.349167 3.587813 0.390259 + 21 H 1.0000 0 1.008 6.226366 2.321319 -2.076996 + 22 H 1.0000 0 1.008 6.519620 2.168426 1.286242 + 23 H 1.0000 0 1.008 4.704362 4.715401 -0.140973 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413912714590 0.00000000 0.00000000 + N 2 1 0 1.399964870577 116.81367456 0.00000000 + C 1 2 3 1.425687063380 127.36550356 359.92817408 + C 4 1 2 1.438742642390 110.67222455 0.69903024 + C 3 2 1 1.376863289554 119.95558216 359.67916175 + N 5 4 1 1.387764128171 131.06748520 180.46127775 + C 7 5 4 1.366068099075 105.81190313 178.92555553 + N 8 7 5 1.335007510619 113.60171725 359.74748967 + C 3 2 1 1.456521799241 118.25458910 179.72048863 + O 2 1 3 1.225925096755 121.64461806 179.89870948 + O 4 1 2 1.233192105546 122.57470388 180.81972732 + C 7 5 4 1.452983248205 126.18197190 356.62288583 + C 1 2 3 1.459829091101 114.99606805 180.25213728 + H 8 7 5 1.098334969986 121.40389493 179.92438082 + H 10 3 2 1.107602121134 110.35520954 301.26861973 + H 10 3 2 1.104286882957 107.68230183 180.79839660 + H 10 3 2 1.107847402760 110.44644077 60.39447701 + H 13 7 5 1.105301800602 109.74807679 45.78076728 + H 13 7 5 1.108600419982 110.82317688 286.87970565 + H 13 7 5 1.105769906257 108.98738095 166.46939341 + H 14 1 2 1.107575026756 110.44131402 59.87410356 + H 14 1 2 1.107303074080 110.31880665 300.94052792 + H 14 1 2 1.103849325291 107.14544410 180.33301520 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671907807845 0.00000000 0.00000000 + N 2 1 0 2.645550202502 116.81367456 0.00000000 + C 1 2 3 2.694158102463 127.36550356 359.92817408 + C 4 1 2 2.718829571312 110.67222455 0.69903024 + C 3 2 1 2.601894541108 119.95558216 359.67916175 + N 5 4 1 2.622494140723 131.06748520 180.46127775 + C 7 5 4 2.581494587538 105.81190313 178.92555553 + N 8 7 5 2.522798581799 113.60171725 359.74748967 + C 3 2 1 2.752427308652 118.25458910 179.72048863 + O 2 1 3 2.316662693568 121.64461806 179.89870948 + O 4 1 2 2.330395349995 122.57470388 180.81972732 + C 7 5 4 2.745740416284 126.18197190 356.62288583 + C 1 2 3 2.758677184513 114.99606805 180.25213728 + H 8 7 5 2.075552296582 121.40389493 179.92438082 + H 10 3 2 2.093064674293 110.35520954 301.26861973 + H 10 3 2 2.086799782070 107.68230183 180.79839660 + H 10 3 2 2.093528189392 110.44644077 60.39447701 + H 13 7 5 2.088717698467 109.74807679 45.78076728 + H 13 7 5 2.094951185716 110.82317688 286.87970565 + H 13 7 5 2.089602289958 108.98738095 166.46939341 + H 14 1 2 2.093013473339 110.44131402 59.87410356 + H 14 1 2 2.092499557261 110.31880665 300.94052792 + H 14 1 2 2.085972917914 107.14544410 180.33301520 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 3 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 4 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 3 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 4 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 246 +Number of shells ... 114 +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 ... 796 + # of shells in Aux-J ... 260 + 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 = 114 + => 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 ... 6555 +Shell pairs after pre-screening ... 5625 +Total number of primitive shell pairs ... 24083 +Primitive shell pairs kept ... 14137 + la=0 lb=0: 1685 shell pairs + la=1 lb=0: 2036 shell pairs + la=1 lb=1: 649 shell pairs + la=2 lb=0: 718 shell pairs + la=2 lb=1: 448 shell pairs + la=2 lb=2: 89 shell pairs + +Checking whether 4 symmetric matrices of dimension 246 fit in memory +:Max Core in MB = 4096.00 + MB in use = 11.01 + MB left = 4084.99 + MB needed = 0.93 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.406841778594 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.225e-04 +Time for diagonalization ... 0.007 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 ... 0.010 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 ... 116136 +Total number of batches ... 1827 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4839 +Grids setup in 1.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 49.8 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 796 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 102 + Basis Dimension Dim .... 246 + Nuclear Repulsion ENuc .... 924.4068417786 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 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 18.0 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -679.1140126352963762 0.00e+00 3.36e-05 1.09e-03 4.63e-05 2.0 + *** Restarting incremental Fock matrix formation *** + 2 -679.1140157376000843 -3.10e-06 1.17e-05 2.76e-04 4.24e-05 2.1 + 3 -679.1140158519622219 -1.14e-07 9.73e-06 2.51e-04 6.51e-05 1.5 + 4 -679.1140157862698743 6.57e-08 8.19e-06 1.91e-04 6.45e-05 1.4 + 5 -679.1140159903220592 -2.04e-07 2.78e-06 7.81e-05 1.71e-05 1.4 + 6 -679.1140159669910190 2.33e-08 2.09e-06 5.87e-05 4.01e-05 1.5 + 7 -679.1140159980996032 -3.11e-08 9.57e-07 3.66e-05 4.56e-06 1.3 + 8 -679.1140159991480232 -1.05e-09 5.60e-07 2.38e-05 1.29e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.11401599758665 Eh -18479.63186 eV + +Components: +Nuclear Repulsion : 924.40684177859407 Eh 25154.38899 eV +Electronic Energy : -1603.52085777618072 Eh -43634.02085 eV +One Electron Energy: -2758.58255637142884 Eh -75064.84758 eV +Two Electron Energy: 1155.06169859524812 Eh 31430.82673 eV + +Virial components: +Potential Energy : -1351.64202251963843 Eh -36780.04929 eV +Kinetic Energy : 672.52800652205167 Eh 18300.41743 eV +Virial Ratio : 2.00979291481048 + +DFT components: +N(Alpha) : 51.000070355349 electrons +N(Beta) : 51.000070355349 electrons +N(Total) : 102.000140710698 electrons +E(X) : -87.622539581299 Eh +E(C) : -3.472319262159 Eh +E(XC) : -91.094858843458 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.0484e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3839e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.5991e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.1056e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2939e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6350e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.734633 -509.7953 + 1 2.0000 -18.729398 -509.6528 + 2 2.0000 -14.081292 -383.1714 + 3 2.0000 -14.058211 -382.5434 + 4 2.0000 -14.049750 -382.3131 + 5 2.0000 -13.998644 -380.9225 + 6 2.0000 -10.022074 -272.7145 + 7 2.0000 -10.004461 -272.2352 + 8 2.0000 -9.972811 -271.3740 + 9 2.0000 -9.971711 -271.3440 + 10 2.0000 -9.958929 -270.9962 + 11 2.0000 -9.937470 -270.4123 + 12 2.0000 -9.936603 -270.3887 + 13 2.0000 -9.925246 -270.0797 + 14 2.0000 -0.970974 -26.4215 + 15 2.0000 -0.950781 -25.8721 + 16 2.0000 -0.935519 -25.4568 + 17 2.0000 -0.879239 -23.9253 + 18 2.0000 -0.843855 -22.9625 + 19 2.0000 -0.820047 -22.3146 + 20 2.0000 -0.715471 -19.4690 + 21 2.0000 -0.666263 -18.1299 + 22 2.0000 -0.657434 -17.8897 + 23 2.0000 -0.636574 -17.3221 + 24 2.0000 -0.591356 -16.0916 + 25 2.0000 -0.574561 -15.6346 + 26 2.0000 -0.538886 -14.6638 + 27 2.0000 -0.523700 -14.2506 + 28 2.0000 -0.480131 -13.0650 + 29 2.0000 -0.457239 -12.4421 + 30 2.0000 -0.454379 -12.3643 + 31 2.0000 -0.429693 -11.6925 + 32 2.0000 -0.427554 -11.6343 + 33 2.0000 -0.404590 -11.0095 + 34 2.0000 -0.401787 -10.9332 + 35 2.0000 -0.401383 -10.9222 + 36 2.0000 -0.381200 -10.3730 + 37 2.0000 -0.374509 -10.1909 + 38 2.0000 -0.372880 -10.1466 + 39 2.0000 -0.368532 -10.0283 + 40 2.0000 -0.350528 -9.5384 + 41 2.0000 -0.344204 -9.3663 + 42 2.0000 -0.339289 -9.2325 + 43 2.0000 -0.338957 -9.2235 + 44 2.0000 -0.286678 -7.8009 + 45 2.0000 -0.256206 -6.9717 + 46 2.0000 -0.250965 -6.8291 + 47 2.0000 -0.238632 -6.4935 + 48 2.0000 -0.230303 -6.2669 + 49 2.0000 -0.214024 -5.8239 + 50 2.0000 -0.194059 -5.2806 + 51 0.0000 -0.063895 -1.7387 + 52 0.0000 -0.014853 -0.4042 + 53 0.0000 -0.004849 -0.1319 + 54 0.0000 0.033154 0.9022 + 55 0.0000 0.051767 1.4087 + 56 0.0000 0.060074 1.6347 + 57 0.0000 0.072423 1.9707 + 58 0.0000 0.075623 2.0578 + 59 0.0000 0.082005 2.2315 + 60 0.0000 0.090679 2.4675 + 61 0.0000 0.099669 2.7121 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.327743 + 1 C : 0.220050 + 2 N : -0.244353 + 3 C : 0.171362 + 4 C : -0.037405 + 5 C : 0.061197 + 6 N : -0.198649 + 7 C : 0.121075 + 8 N : -0.138859 + 9 C : 0.093633 + 10 O : -0.227859 + 11 O : -0.203155 + 12 C : 0.081961 + 13 C : 0.092987 + 14 H : 0.029088 + 15 H : 0.052801 + 16 H : 0.058760 + 17 H : 0.052649 + 18 H : 0.074904 + 19 H : 0.065184 + 20 H : 0.045497 + 21 H : 0.049236 + 22 H : 0.049403 + 23 H : 0.058240 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.477717 s : 3.477717 + pz : 1.571934 p : 3.826208 + px : 1.159796 + py : 1.094478 + dz2 : 0.002415 d : 0.023818 + dxz : 0.003914 + dyz : 0.003347 + dx2y2 : 0.008013 + dxy : 0.006130 + + 1 C s : 2.984441 s : 2.984441 + pz : 0.924959 p : 2.670729 + px : 0.870681 + py : 0.875089 + dz2 : 0.007119 d : 0.124781 + dxz : 0.024480 + dyz : 0.014898 + dx2y2 : 0.040883 + dxy : 0.037401 + + 2 N s : 3.412845 s : 3.412845 + pz : 1.573508 p : 3.805195 + px : 1.089600 + py : 1.142087 + dz2 : 0.002441 d : 0.026313 + dxz : 0.004437 + dyz : 0.004309 + dx2y2 : 0.006126 + dxy : 0.008999 + + 3 C s : 2.981442 s : 2.981442 + pz : 0.906627 p : 2.738251 + px : 0.951334 + py : 0.880290 + dz2 : 0.005927 d : 0.108945 + dxz : 0.009100 + dyz : 0.025039 + dx2y2 : 0.021563 + dxy : 0.047316 + + 4 C s : 3.092392 s : 3.092392 + pz : 1.163569 p : 2.896278 + px : 0.847929 + py : 0.884780 + dz2 : 0.004611 d : 0.048734 + dxz : 0.010110 + dyz : 0.005803 + dx2y2 : 0.016340 + dxy : 0.011870 + + 5 C s : 3.021505 s : 3.021505 + pz : 1.020319 p : 2.840859 + px : 0.838175 + py : 0.982364 + dz2 : 0.005362 d : 0.076438 + dxz : 0.016831 + dyz : 0.009814 + dx2y2 : 0.023943 + dxy : 0.020489 + + 6 N s : 3.417570 s : 3.417570 + pz : 1.489117 p : 3.749957 + px : 1.148059 + py : 1.112781 + dz2 : 0.002445 d : 0.031122 + dxz : 0.006069 + dyz : 0.005408 + dx2y2 : 0.008972 + dxy : 0.008228 + + 7 C s : 3.107612 s : 3.107612 + pz : 1.018163 p : 2.704193 + px : 0.870210 + py : 0.815821 + dz2 : 0.004589 d : 0.067120 + dxz : 0.005378 + dyz : 0.014438 + dx2y2 : 0.024924 + dxy : 0.017792 + + 8 N s : 3.529923 s : 3.529923 + pz : 1.211537 p : 3.579933 + px : 0.980449 + py : 1.387947 + dz2 : 0.003211 d : 0.029003 + dxz : 0.004137 + dyz : 0.005483 + dx2y2 : 0.005720 + dxy : 0.010453 + + 9 C s : 3.004186 s : 3.004186 + pz : 1.048929 p : 2.867226 + px : 1.031776 + py : 0.786521 + dz2 : 0.006169 d : 0.034955 + dxz : 0.004697 + dyz : 0.008338 + dx2y2 : 0.010602 + dxy : 0.005148 + + 10 O s : 3.751225 s : 3.751225 + pz : 1.447025 p : 4.459398 + px : 1.368578 + py : 1.643795 + dz2 : 0.001992 d : 0.017236 + dxz : 0.004477 + dyz : 0.000988 + dx2y2 : 0.004712 + dxy : 0.005067 + + 11 O s : 3.729933 s : 3.729933 + pz : 1.438405 p : 4.456640 + px : 1.714289 + py : 1.303947 + dz2 : 0.001888 d : 0.016583 + dxz : 0.000040 + dyz : 0.005117 + dx2y2 : 0.005789 + dxy : 0.003748 + + 12 C s : 3.008037 s : 3.008037 + pz : 1.061160 p : 2.875260 + px : 0.974100 + py : 0.840000 + dz2 : 0.006802 d : 0.034742 + dxz : 0.002518 + dyz : 0.009467 + dx2y2 : 0.008447 + dxy : 0.007507 + + 13 C s : 3.002901 s : 3.002901 + pz : 1.044854 p : 2.869501 + px : 0.843799 + py : 0.980848 + dz2 : 0.006118 d : 0.034611 + dxz : 0.010193 + dyz : 0.002487 + dx2y2 : 0.006674 + dxy : 0.009139 + + 14 H s : 0.949148 s : 0.949148 + pz : 0.005298 p : 0.021765 + px : 0.014562 + py : 0.001904 + + 15 H s : 0.924887 s : 0.924887 + pz : 0.011607 p : 0.022313 + px : 0.007304 + py : 0.003402 + + 16 H s : 0.918158 s : 0.918158 + pz : 0.005220 p : 0.023082 + px : 0.013590 + py : 0.004272 + + 17 H s : 0.925052 s : 0.925052 + pz : 0.010205 p : 0.022299 + px : 0.008248 + py : 0.003847 + + 18 H s : 0.902195 s : 0.902195 + pz : 0.008929 p : 0.022901 + px : 0.006545 + py : 0.007426 + + 19 H s : 0.912530 s : 0.912530 + pz : 0.012727 p : 0.022287 + px : 0.004947 + py : 0.004612 + + 20 H s : 0.932240 s : 0.932240 + pz : 0.005634 p : 0.022263 + px : 0.013362 + py : 0.003268 + + 21 H s : 0.928400 s : 0.928400 + pz : 0.011638 p : 0.022364 + px : 0.005700 + py : 0.005026 + + 22 H s : 0.928228 s : 0.928228 + pz : 0.010016 p : 0.022369 + px : 0.007083 + py : 0.005270 + + 23 H s : 0.917904 s : 0.917904 + pz : 0.005142 p : 0.023856 + px : 0.005155 + py : 0.013559 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.031209 + 1 C : 0.067363 + 2 N : -0.000801 + 3 C : 0.039615 + 4 C : -0.100592 + 5 C : 0.007918 + 6 N : 0.069651 + 7 C : 0.029230 + 8 N : -0.126818 + 9 C : 0.026294 + 10 O : -0.196829 + 11 O : -0.198020 + 12 C : 0.025662 + 13 C : 0.018983 + 14 H : 0.026501 + 15 H : 0.036944 + 16 H : 0.039038 + 17 H : 0.036761 + 18 H : 0.046445 + 19 H : 0.042650 + 20 H : 0.037074 + 21 H : 0.034768 + 22 H : 0.034810 + 23 H : 0.034565 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.105757 s : 3.105757 + pz : 1.513872 p : 3.865559 + px : 1.182221 + py : 1.169467 + dz2 : 0.005671 d : 0.059893 + dxz : 0.006611 + dyz : 0.006467 + dx2y2 : 0.021891 + dxy : 0.019254 + + 1 C s : 2.811500 s : 2.811500 + pz : 0.923689 p : 2.834563 + px : 0.977855 + py : 0.933019 + dz2 : 0.016125 d : 0.286573 + dxz : 0.047717 + dyz : 0.029977 + dx2y2 : 0.100026 + dxy : 0.092728 + + 2 N s : 3.069738 s : 3.069738 + pz : 1.519206 p : 3.865267 + px : 1.170349 + py : 1.175712 + dz2 : 0.005249 d : 0.065796 + dxz : 0.008745 + dyz : 0.007320 + dx2y2 : 0.019224 + dxy : 0.025257 + + 3 C s : 2.832484 s : 2.832484 + pz : 0.899718 p : 2.870336 + px : 0.964015 + py : 1.006603 + dz2 : 0.014584 d : 0.257565 + dxz : 0.018681 + dyz : 0.048935 + dx2y2 : 0.056622 + dxy : 0.118743 + + 4 C s : 2.842613 s : 2.842613 + pz : 1.141747 p : 3.127966 + px : 0.944087 + py : 1.042132 + dz2 : 0.011276 d : 0.130014 + dxz : 0.020762 + dyz : 0.012194 + dx2y2 : 0.051483 + dxy : 0.034299 + + 5 C s : 2.821148 s : 2.821148 + pz : 1.006833 p : 2.987414 + px : 0.950297 + py : 1.030284 + dz2 : 0.012214 d : 0.183520 + dxz : 0.032771 + dyz : 0.020936 + dx2y2 : 0.063516 + dxy : 0.054082 + + 6 N s : 3.064349 s : 3.064349 + pz : 1.432813 p : 3.792263 + px : 1.184227 + py : 1.175222 + dz2 : 0.004849 d : 0.073737 + dxz : 0.012110 + dyz : 0.009256 + dx2y2 : 0.024862 + dxy : 0.022661 + + 7 C s : 2.860594 s : 2.860594 + pz : 1.012226 p : 2.954308 + px : 1.014490 + py : 0.927592 + dz2 : 0.010268 d : 0.155869 + dxz : 0.008032 + dyz : 0.029985 + dx2y2 : 0.059271 + dxy : 0.048313 + + 8 N s : 3.246507 s : 3.246507 + pz : 1.211970 p : 3.820055 + px : 1.121946 + py : 1.486138 + dz2 : 0.006627 d : 0.060256 + dxz : 0.009074 + dyz : 0.006480 + dx2y2 : 0.012108 + dxy : 0.025967 + + 9 C s : 2.842552 s : 2.842552 + pz : 1.090089 p : 3.041325 + px : 1.089293 + py : 0.861943 + dz2 : 0.016023 d : 0.089829 + dxz : 0.013421 + dyz : 0.020442 + dx2y2 : 0.027218 + dxy : 0.012724 + + 10 O s : 3.556310 s : 3.556310 + pz : 1.449929 p : 4.610246 + px : 1.483224 + py : 1.677093 + dz2 : 0.004284 d : 0.030272 + dxz : 0.006154 + dyz : 0.001338 + dx2y2 : 0.008650 + dxy : 0.009847 + + 11 O s : 3.557960 s : 3.557960 + pz : 1.444091 p : 4.610736 + px : 1.733824 + py : 1.432821 + dz2 : 0.004152 d : 0.029324 + dxz : 0.000046 + dyz : 0.006743 + dx2y2 : 0.012531 + dxy : 0.005852 + + 12 C s : 2.843196 s : 2.843196 + pz : 1.094718 p : 3.041782 + px : 1.036957 + py : 0.910106 + dz2 : 0.018073 d : 0.089361 + dxz : 0.005539 + dyz : 0.024765 + dx2y2 : 0.022600 + dxy : 0.018385 + + 13 C s : 2.843741 s : 2.843741 + pz : 1.087940 p : 3.047896 + px : 0.923243 + py : 1.036712 + dz2 : 0.016058 d : 0.089380 + dxz : 0.028107 + dyz : 0.004945 + dx2y2 : 0.017264 + dxy : 0.023006 + + 14 H s : 0.904690 s : 0.904690 + pz : 0.016034 p : 0.068810 + px : 0.044810 + py : 0.007967 + + 15 H s : 0.898336 s : 0.898336 + pz : 0.034467 p : 0.064720 + px : 0.019066 + py : 0.011187 + + 16 H s : 0.893149 s : 0.893149 + pz : 0.012718 p : 0.067813 + px : 0.041222 + py : 0.013873 + + 17 H s : 0.898630 s : 0.898630 + pz : 0.029564 p : 0.064608 + px : 0.022445 + py : 0.012599 + + 18 H s : 0.886918 s : 0.886918 + pz : 0.025789 p : 0.066637 + px : 0.017284 + py : 0.023564 + + 19 H s : 0.893112 s : 0.893112 + pz : 0.038164 p : 0.064239 + px : 0.011918 + py : 0.014156 + + 20 H s : 0.898860 s : 0.898860 + pz : 0.013694 p : 0.064067 + px : 0.040723 + py : 0.009649 + + 21 H s : 0.900403 s : 0.900403 + pz : 0.034509 p : 0.064829 + px : 0.016962 + py : 0.013358 + + 22 H s : 0.900252 s : 0.900252 + pz : 0.028836 p : 0.064938 + px : 0.021734 + py : 0.014369 + + 23 H s : 0.893840 s : 0.893840 + pz : 0.012796 p : 0.071595 + px : 0.015772 + py : 0.043027 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 7.3277 7.0000 -0.3277 3.2103 3.2103 -0.0000 + 1 C 5.7800 6.0000 0.2200 4.2608 4.2608 0.0000 + 2 N 7.2444 7.0000 -0.2444 3.3136 3.3136 0.0000 + 3 C 5.8286 6.0000 0.1714 4.1989 4.1989 0.0000 + 4 C 6.0374 6.0000 -0.0374 3.7192 3.7192 -0.0000 + 5 C 5.9388 6.0000 0.0612 4.0610 4.0610 0.0000 + 6 N 7.1986 7.0000 -0.1986 3.5277 3.5277 -0.0000 + 7 C 5.8789 6.0000 0.1211 3.9560 3.9560 -0.0000 + 8 N 7.1389 7.0000 -0.1389 3.1513 3.1513 -0.0000 + 9 C 5.9064 6.0000 0.0936 3.9131 3.9131 -0.0000 + 10 O 8.2279 8.0000 -0.2279 2.2971 2.2971 0.0000 + 11 O 8.2032 8.0000 -0.2032 2.3558 2.3558 -0.0000 + 12 C 5.9180 6.0000 0.0820 3.9013 3.9013 -0.0000 + 13 C 5.9070 6.0000 0.0930 3.9108 3.9108 -0.0000 + 14 H 0.9709 1.0000 0.0291 1.0005 1.0005 -0.0000 + 15 H 0.9472 1.0000 0.0528 0.9965 0.9965 -0.0000 + 16 H 0.9412 1.0000 0.0588 1.0245 1.0245 -0.0000 + 17 H 0.9474 1.0000 0.0526 0.9957 0.9957 -0.0000 + 18 H 0.9251 1.0000 0.0749 1.0122 1.0122 0.0000 + 19 H 0.9348 1.0000 0.0652 0.9900 0.9900 0.0000 + 20 H 0.9545 1.0000 0.0455 0.9932 0.9932 0.0000 + 21 H 0.9508 1.0000 0.0492 0.9975 0.9975 0.0000 + 22 H 0.9506 1.0000 0.0494 0.9980 0.9980 0.0000 + 23 H 0.9418 1.0000 0.0582 1.0337 1.0337 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0456 B( 0-N , 3-C ) : 1.0087 B( 0-N , 13-C ) : 0.9636 +B( 1-C , 2-N ) : 1.0648 B( 1-C , 10-O ) : 2.0155 B( 2-N , 5-C ) : 1.1177 +B( 2-N , 9-C ) : 0.9628 B( 3-C , 4-C ) : 1.0402 B( 3-C , 11-O ) : 2.0583 +B( 4-C , 5-C ) : 1.3211 B( 4-C , 6-N ) : 1.1517 B( 5-C , 8-N ) : 1.4311 +B( 6-N , 7-C ) : 1.2571 B( 6-N , 12-C ) : 0.9676 B( 7-C , 8-N ) : 1.5224 +B( 7-C , 14-H ) : 0.9664 B( 9-C , 15-H ) : 0.9651 B( 9-C , 16-H ) : 0.9510 +B( 9-C , 17-H ) : 0.9656 B( 12-C , 18-H ) : 0.9583 B( 12-C , 19-H ) : 0.9641 +B( 12-C , 20-H ) : 0.9621 B( 13-C , 21-H ) : 0.9665 B( 13-C , 22-H ) : 0.9660 +B( 13-C , 23-H ) : 0.9407 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 14 sec + +Total time .... 14.015 sec +Sum of individual times .... 12.701 sec ( 90.6%) + +SCF preparation .... 0.084 sec ( 0.6%) +Fock matrix formation .... 12.486 sec ( 89.1%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 5.521 sec ( 44.2% of F) + XC integration .... 8.185 sec ( 65.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 3.238 sec ( 39.6% of XC) + Density eval. .... 2.022 sec ( 24.7% of XC) + XC-Functional eval. .... 0.476 sec ( 5.8% of XC) + XC-Potential eval. .... 2.181 sec ( 26.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.007 sec ( 0.1%) +Total Energy calculation .... 0.002 sec ( 0.0%) +Population analysis .... 0.038 sec ( 0.3%) +Orbital Transformation .... 0.010 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.012 sec ( 0.1%) +SOSCF solution .... 0.063 sec ( 0.4%) +Finished LeanSCF after 14.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 28.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.029381134 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.143397131088 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 24 +Number of basis functions ... 246 +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 ... 0.006248 0.003617 0.057042 + +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 : -679.1140159975866482 Eh +Basis : AO + X Y Z +Electronic contribution: -0.122244797 -0.973358747 -0.112981496 +Nuclear contribution : -1.282210246 1.157276933 0.261776739 + ----------------------------------------- +Total Dipole Moment : -1.404455043 0.183918186 0.148795243 + ----------------------------------------- +Magnitude (a.u.) : 1.424240110 +Magnitude (Debye) : 3.620130663 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.035081 0.023329 0.014126 +Rotational constants in MHz : 1051.714408 699.391721 423.487742 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.401022 -0.255215 0.021514 +x,y,z [Debye]: 3.561114 -0.648706 0.054685 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 16.8 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 + +It goes without saying that in many instances, there are alternative algorithms to achieve similar +results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances +ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also +fully appreciative of our colleagues work. Hence this citation list should not be read as indicating +that the listed papers, which are focused on our own work, are the only ones worth citing. It simply +meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your +own literature research and citing the relevant literature in a scientifically appropriate manner. + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.70019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. 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. 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 ... 618.274 sec (= 10.305 min) +Startup calculation ... 28.920 sec (= 0.482 min) 4.7 % +SCF iterations ... 359.920 sec (= 5.999 min) 58.2 % +Property calculations ... 0.332 sec (= 0.006 min) 0.1 % +SCF Gradient evaluation ... 228.758 sec (= 3.813 min) 37.0 % +Geometry relaxation ... 0.343 sec (= 0.006 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 10 minutes 21 seconds 44 msec diff --git a/Kaffee/caffeine/orca_sscc.out b/Kaffee/caffeine/orca_sscc.out new file mode 100644 index 0000000..e3e7141 --- /dev/null +++ b/Kaffee/caffeine/orca_sscc.out @@ -0,0 +1,3195 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Fri Apr 17 12:14:26 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 43693 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/caffeine + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %eprnmr +| 6> Nuclei = all H {ssall} +| 7> end +| 8> +| 9> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.533694 0.655116 -0.071051 + C 1.702756 -0.746988 -0.139393 + N 0.541795 -1.526845 -0.076998 + C 0.308774 1.373874 0.053624 + C -0.806898 0.468047 0.122423 + C -0.687636 -0.920489 0.051777 + N -2.169234 0.706600 0.236542 + C -2.764138 -0.523119 0.231776 + N -1.900053 -1.534472 0.118778 + C 0.679145 -2.974993 -0.150886 + O 2.812335 -1.256406 -0.249935 + O 0.262550 2.605642 0.090683 + C -2.803085 2.005517 0.385561 + C 2.768824 1.429726 -0.145431 + H -3.854121 -0.631890 0.312058 + H 1.177107 -3.267028 -1.096154 + H -0.334166 -3.411021 -0.100588 + H 1.298785 -3.348278 0.688178 + H -2.366726 2.719109 -0.336982 + H -2.636424 2.410856 1.403853 + H -3.889012 1.898589 0.206516 + H 3.294851 1.228389 -1.099099 + H 3.450034 1.147481 0.680650 + H 2.489441 2.495283 -0.074600 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.898262 1.237990 -0.134267 + 1 C 6.0000 0 12.011 3.217743 -1.411603 -0.263415 + 2 N 7.0000 0 14.007 1.023844 -2.885319 -0.145505 + 3 C 6.0000 0 12.011 0.583498 2.596246 0.101335 + 4 C 6.0000 0 12.011 -1.524816 0.884481 0.231346 + 5 C 6.0000 0 12.011 -1.299444 -1.739472 0.097844 + 6 N 7.0000 0 14.007 -4.099258 1.335280 0.447000 + 7 C 6.0000 0 12.011 -5.223464 -0.988552 0.437993 + 8 N 7.0000 0 14.007 -3.590580 -2.899732 0.224458 + 9 C 6.0000 0 12.011 1.283398 -5.621922 -0.285133 + 10 O 8.0000 0 15.999 5.314543 -2.374263 -0.472309 + 11 O 8.0000 0 15.999 0.496148 4.923950 0.171366 + 12 C 6.0000 0 12.011 -5.297063 3.789878 0.728605 + 13 C 6.0000 0 12.011 5.232319 2.701791 -0.274825 + 14 H 1.0000 0 1.008 -7.283233 -1.194099 0.589704 + 15 H 1.0000 0 1.008 2.224410 -6.173788 -2.071431 + 16 H 1.0000 0 1.008 -0.631482 -6.445896 -0.190084 + 17 H 1.0000 0 1.008 2.454348 -6.327328 1.300468 + 18 H 1.0000 0 1.008 -4.472464 5.138371 -0.636804 + 19 H 1.0000 0 1.008 -4.982119 4.555858 2.652898 + 20 H 1.0000 0 1.008 -7.349168 3.587813 0.390259 + 21 H 1.0000 0 1.008 6.226366 2.321319 -2.076996 + 22 H 1.0000 0 1.008 6.519619 2.168425 1.286242 + 23 H 1.0000 0 1.008 4.704362 4.715401 -0.140974 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413912379048 0.00000000 0.00000000 + N 2 1 0 1.399964470976 116.81371214 0.00000000 + C 1 2 3 1.425687877689 127.36546640 359.92816466 + C 4 1 2 1.438742460593 110.67221069 0.69907277 + C 3 2 1 1.376862804757 119.95559209 359.67912336 + N 5 4 1 1.387764409713 131.06744336 180.46126755 + C 7 5 4 1.366068191172 105.81188629 178.92555772 + N 8 7 5 1.335007987181 113.60170094 359.74746398 + C 3 2 1 1.456522258308 118.25458485 179.72051503 + O 2 1 3 1.225924871160 121.64457026 179.89867425 + O 4 1 2 1.233191969436 122.57470412 180.81969052 + C 7 5 4 1.452982837287 126.18199001 356.62283616 + C 1 2 3 1.459828467115 114.99612472 180.25215569 + H 8 7 5 1.098334771485 121.40391183 179.92437681 + H 10 3 2 1.107601998234 110.35514755 301.26857126 + H 10 3 2 1.104286868666 107.68227760 180.79839959 + H 10 3 2 1.107846477144 110.44644518 60.39445675 + H 13 7 5 1.105301364422 109.74805706 45.78078951 + H 13 7 5 1.108600104233 110.82322118 286.87970864 + H 13 7 5 1.105770391419 108.98737017 166.46940756 + H 14 1 2 1.107575571472 110.44129477 59.87410357 + H 14 1 2 1.107302633739 110.31880163 300.94056482 + H 14 1 2 1.103849451465 107.14549123 180.33296877 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671907173761 0.00000000 0.00000000 + N 2 1 0 2.645549447365 116.81371214 0.00000000 + C 1 2 3 2.694159641283 127.36546640 359.92816466 + C 4 1 2 2.718829227765 110.67221069 0.69907277 + C 3 2 1 2.601893624973 119.95559209 359.67912336 + N 5 4 1 2.622494672760 131.06744336 180.46126755 + C 7 5 4 2.581494761577 105.81188629 178.92555772 + N 8 7 5 2.522799482370 113.60170094 359.74746398 + C 3 2 1 2.752428176164 118.25458485 179.72051503 + O 2 1 3 2.316662267255 121.64457026 179.89867425 + O 4 1 2 2.330395092785 122.57470412 180.81969052 + C 7 5 4 2.745739639761 126.18199001 356.62283616 + C 1 2 3 2.758676005350 114.99612472 180.25215569 + H 8 7 5 2.075551921470 121.40391183 179.92437681 + H 10 3 2 2.093064442047 110.35514755 301.26857126 + H 10 3 2 2.086799755065 107.68227760 180.79839959 + H 10 3 2 2.093526440232 110.44644518 60.39445675 + H 13 7 5 2.088716874208 109.74805706 45.78078951 + H 13 7 5 2.094950589037 110.82322118 286.87970864 + H 13 7 5 2.089603206780 108.98737017 166.46940756 + H 14 1 2 2.093014502704 110.44129477 59.87410357 + H 14 1 2 2.092498725137 110.31880163 300.94056482 + H 14 1 2 2.085973156348 107.14549123 180.33296877 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 3 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 4 groups of distinct atoms + + Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0N basis set group => 1 +Atom 1C basis set group => 2 +Atom 2N basis set group => 1 +Atom 3C basis set group => 2 +Atom 4C basis set group => 2 +Atom 5C basis set group => 2 +Atom 6N basis set group => 1 +Atom 7C basis set group => 2 +Atom 8N basis set group => 1 +Atom 9C basis set group => 2 +Atom 10O basis set group => 3 +Atom 11O basis set group => 3 +Atom 12C basis set group => 2 +Atom 13C basis set group => 2 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H basis set group => 4 +Atom 18H basis set group => 4 +Atom 19H basis set group => 4 +Atom 20H basis set group => 4 +Atom 21H basis set group => 4 +Atom 22H basis set group => 4 +Atom 23H basis set group => 4 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 24 +Number of basis functions ... 1620 +Number of shells ... 500 +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 ... 8310 + # of shells in Aux-J ... 1870 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 8310 + # of shells in Aux-JK ... 1870 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 8310 + # of shells in Aux-C ... 1870 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 500 + => 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 ... 125250 +Shell pairs after pre-screening ... 77024 +Total number of primitive shell pairs ... 238793 +Primitive shell pairs kept ... 113572 + la=0 lb=0: 10656 shell pairs + la=1 lb=0: 17766 shell pairs + la=1 lb=1: 7484 shell pairs + la=2 lb=0: 10917 shell pairs + la=2 lb=1: 9219 shell pairs + la=2 lb=2: 2862 shell pairs + la=3 lb=0: 5453 shell pairs + la=3 lb=1: 4665 shell pairs + la=3 lb=2: 2841 shell pairs + la=3 lb=3: 754 shell pairs + la=4 lb=0: 1648 shell pairs + la=4 lb=1: 1372 shell pairs + la=4 lb=2: 859 shell pairs + la=4 lb=3: 450 shell pairs + la=4 lb=4: 78 shell pairs + +Checking whether 4 symmetric matrices of dimension 1620 fit in memory +:Max Core in MB = 4096.00 + MB in use = 101.59 + MB left = 3994.41 + MB needed = 40.07 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 10.3 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 11.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 10.3 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.406877917253 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.184e-06 +Time for diagonalization ... 1.187 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.522 sec +Total time needed ... 2.269 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 ... 121562 +Total number of batches ... 1912 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5065 +Grids setup in 2.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 40.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 872.5 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 8310 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 102 + Basis Dimension Dim .... 1620 + Nuclear Repulsion ENuc .... 924.4068779173 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 ( 7.8 sec) +Making the grid ... done ( 0.7 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 5.4 sec) + promolecular density results + # of electrons = 101.996147781 + EX = -86.375985420 + EC = -3.456199031 + EX+EC = -89.832184451 +Transforming the Hamiltonian ... done ( 0.4 sec) +Diagonalizing the Hamiltonian ... done ( 1.2 sec) +Back transforming the eigenvectors ... done ( 0.2 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 16.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 19.0 sec +Maximum memory used throughout the entire GUESS-calculation: 411.5 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -679.5454207982243133 0.00e+00 2.91e-04 5.59e-02 3.04e-01 0.700 103.4 + 2 -679.7284578493024583 -1.83e-01 1.79e-04 1.86e-02 7.75e-02 0.700 95.4 + ***Turning on AO-DIIS*** + 3 -679.7767650702064657 -4.83e-02 8.59e-05 8.57e-03 3.32e-02 0.700 91.8 + 4 -679.8145672296800512 -3.78e-02 1.54e-04 1.84e-02 2.52e-02 0.000 89.8 + 5 -679.9021372792722104 -8.76e-02 4.29e-05 5.11e-03 8.86e-03 0.000 91.6 + 6 -679.9031731662878428 -1.04e-03 2.14e-05 2.35e-03 4.27e-03 0.000 86.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -679.9032779815722733 -1.05e-04 1.03e-05 1.44e-03 1.70e-03 84.1 + *** Restarting incremental Fock matrix formation *** + 8 -679.9032962757805763 -1.83e-05 9.04e-06 8.09e-04 1.54e-04 100.0 + 9 -679.9032949648708382 1.31e-06 2.74e-06 2.39e-04 3.56e-04 76.0 + 10 -679.9032981588509301 -3.19e-06 3.45e-06 3.07e-04 2.06e-04 73.3 + 11 -679.9032963077031582 1.85e-06 1.06e-06 1.37e-04 2.53e-04 73.8 + 12 -679.9032987890764161 -2.48e-06 1.37e-06 1.17e-04 3.20e-05 70.4 + 13 -679.9032990680491366 -2.79e-07 5.45e-07 4.45e-05 4.78e-05 71.0 + 14 -679.9032985782314427 4.90e-07 6.21e-07 5.13e-05 1.90e-05 69.0 + 15 -679.9032983230806622 2.55e-07 3.24e-07 3.35e-05 2.85e-05 68.0 + 16 -679.9032990833268286 -7.60e-07 5.90e-07 4.98e-05 3.90e-06 65.9 + 17 -679.9032990924920341 -9.17e-09 2.06e-07 3.02e-05 9.50e-06 66.7 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -679.90329866316347 Eh -18501.10933 eV + +Components: +Nuclear Repulsion : 924.40687791725281 Eh 25154.38997 eV +Electronic Energy : -1604.31017658041628 Eh -43655.49931 eV +One Electron Energy: -2759.60988028567044 Eh -75092.80249 eV +Two Electron Energy: 1155.29970370525416 Eh 31437.30318 eV + +Virial components: +Potential Energy : -1356.70888541132604 Eh -36917.92564 eV +Kinetic Energy : 676.80558674816257 Eh 18416.81631 eV +Virial Ratio : 2.00457695972914 + +DFT components: +N(Alpha) : 51.000089953780 electrons +N(Beta) : 51.000089953780 electrons +N(Total) : 102.000179907561 electrons +E(X) : -87.781047595638 Eh +E(C) : -3.449649088043 Eh +E(XC) : -91.230696683681 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 9.1652e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0210e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0609e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6984e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.5018e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2994e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.729382 -509.6524 + 1 2.0000 -18.725993 -509.5602 + 2 2.0000 -14.075056 -383.0017 + 3 2.0000 -14.053972 -382.4280 + 4 2.0000 -14.046330 -382.2201 + 5 2.0000 -13.995650 -380.8410 + 6 2.0000 -10.017771 -272.5974 + 7 2.0000 -9.999766 -272.1075 + 8 2.0000 -9.967902 -271.2404 + 9 2.0000 -9.967414 -271.2271 + 10 2.0000 -9.947102 -270.6744 + 11 2.0000 -9.933857 -270.3140 + 12 2.0000 -9.926463 -270.1128 + 13 2.0000 -9.915155 -269.8051 + 14 2.0000 -0.985368 -26.8132 + 15 2.0000 -0.963103 -26.2074 + 16 2.0000 -0.951903 -25.9026 + 17 2.0000 -0.893317 -24.3084 + 18 2.0000 -0.858295 -23.3554 + 19 2.0000 -0.831721 -22.6323 + 20 2.0000 -0.725252 -19.7351 + 21 2.0000 -0.674590 -18.3565 + 22 2.0000 -0.666680 -18.1413 + 23 2.0000 -0.646253 -17.5854 + 24 2.0000 -0.599100 -16.3023 + 25 2.0000 -0.582873 -15.8608 + 26 2.0000 -0.546015 -14.8578 + 27 2.0000 -0.529205 -14.4004 + 28 2.0000 -0.485692 -13.2164 + 29 2.0000 -0.461901 -12.5690 + 30 2.0000 -0.459222 -12.4961 + 31 2.0000 -0.434296 -11.8178 + 32 2.0000 -0.432496 -11.7688 + 33 2.0000 -0.409734 -11.1494 + 34 2.0000 -0.407729 -11.0949 + 35 2.0000 -0.407177 -11.0798 + 36 2.0000 -0.388769 -10.5789 + 37 2.0000 -0.382323 -10.4035 + 38 2.0000 -0.378149 -10.2900 + 39 2.0000 -0.376878 -10.2554 + 40 2.0000 -0.356234 -9.6936 + 41 2.0000 -0.350333 -9.5330 + 42 2.0000 -0.345509 -9.4018 + 43 2.0000 -0.345209 -9.3936 + 44 2.0000 -0.292329 -7.9547 + 45 2.0000 -0.267194 -7.2707 + 46 2.0000 -0.257646 -7.0109 + 47 2.0000 -0.248733 -6.7684 + 48 2.0000 -0.238731 -6.4962 + 49 2.0000 -0.223476 -6.0811 + 50 2.0000 -0.200753 -5.4628 + 51 0.0000 -0.073460 -1.9990 + 52 0.0000 -0.026295 -0.7155 + 53 0.0000 -0.021534 -0.5860 + 54 0.0000 -0.018506 -0.5036 + 55 0.0000 -0.008582 -0.2335 + 56 0.0000 0.004430 0.1205 + 57 0.0000 0.014381 0.3913 + 58 0.0000 0.020963 0.5704 + 59 0.0000 0.026792 0.7291 + 60 0.0000 0.028825 0.7844 + 61 0.0000 0.036425 0.9912 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.248564 + 1 C : 0.538843 + 2 N : -0.206157 + 3 C : 0.399872 + 4 C : 0.032646 + 5 C : 0.242883 + 6 N : -0.080272 + 7 C : 0.066117 + 8 N : -0.392208 + 9 C : -0.221823 + 10 O : -0.451753 + 11 O : -0.475824 + 12 C : -0.202389 + 13 C : -0.240072 + 14 H : 0.120054 + 15 H : 0.126877 + 16 H : 0.117227 + 17 H : 0.125853 + 18 H : 0.137627 + 19 H : 0.136540 + 20 H : 0.096240 + 21 H : 0.129102 + 22 H : 0.130244 + 23 H : 0.118940 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.494333 s : 3.494333 + pz : 1.503147 p : 3.616037 + px : 1.082243 + py : 1.030646 + dz2 : 0.010695 d : 0.129671 + dxz : 0.023058 + dyz : 0.016101 + dx2y2 : 0.043991 + dxy : 0.035827 + f0 : 0.001368 f : 0.008065 + f+1 : 0.000879 + f-1 : 0.000881 + f+2 : 0.000705 + f-2 : 0.000798 + f+3 : 0.002415 + f-3 : 0.001019 + g0 : 0.000016 g : 0.000459 + g+1 : 0.000032 + g-1 : 0.000031 + g+2 : 0.000032 + g-2 : 0.000031 + g+3 : 0.000006 + g-3 : 0.000068 + g+4 : 0.000122 + g-4 : 0.000120 + + 1 C s : 2.955150 s : 2.955150 + pz : 0.853977 p : 2.268029 + px : 0.731294 + py : 0.682757 + dz2 : 0.009321 d : 0.216158 + dxz : 0.060027 + dyz : 0.038062 + dx2y2 : 0.056784 + dxy : 0.051964 + f0 : 0.002471 f : 0.020240 + f+1 : 0.001690 + f-1 : 0.001335 + f+2 : 0.002416 + f-2 : 0.002551 + f+3 : 0.006853 + f-3 : 0.002924 + g0 : 0.000058 g : 0.001580 + g+1 : 0.000159 + g-1 : 0.000101 + g+2 : 0.000117 + g-2 : 0.000123 + g+3 : 0.000027 + g-3 : 0.000201 + g+4 : 0.000407 + g-4 : 0.000387 + + 2 N s : 3.481919 s : 3.481919 + pz : 1.504055 p : 3.573886 + px : 1.046671 + py : 1.023160 + dz2 : 0.010735 d : 0.141497 + dxz : 0.020679 + dyz : 0.023181 + dx2y2 : 0.040331 + dxy : 0.046571 + f0 : 0.001431 f : 0.008359 + f+1 : 0.000896 + f-1 : 0.000911 + f+2 : 0.000789 + f-2 : 0.000783 + f+3 : 0.002498 + f-3 : 0.001052 + g0 : 0.000018 g : 0.000496 + g+1 : 0.000036 + g-1 : 0.000036 + g+2 : 0.000030 + g-2 : 0.000036 + g+3 : 0.000009 + g-3 : 0.000073 + g+4 : 0.000126 + g-4 : 0.000132 + + 3 C s : 3.026554 s : 3.026554 + pz : 0.828925 p : 2.375363 + px : 0.769541 + py : 0.776898 + dz2 : 0.008240 d : 0.179726 + dxz : 0.026432 + dyz : 0.056259 + dx2y2 : 0.012569 + dxy : 0.076225 + f0 : 0.002192 f : 0.017113 + f+1 : 0.001045 + f-1 : 0.001546 + f+2 : 0.002139 + f-2 : 0.001794 + f+3 : 0.005804 + f-3 : 0.002592 + g0 : 0.000046 g : 0.001373 + g+1 : 0.000056 + g-1 : 0.000162 + g+2 : 0.000110 + g-2 : 0.000087 + g+3 : 0.000012 + g-3 : 0.000188 + g+4 : 0.000343 + g-4 : 0.000369 + + 4 C s : 3.176419 s : 3.176419 + pz : 1.102829 p : 2.682372 + px : 0.727098 + py : 0.852445 + dz2 : 0.008039 d : 0.093041 + dxz : 0.036795 + dyz : 0.021210 + dx2y2 : 0.015657 + dxy : 0.011340 + f0 : 0.002313 f : 0.014785 + f+1 : 0.001580 + f-1 : 0.001014 + f+2 : 0.002238 + f-2 : 0.000801 + f+3 : 0.003913 + f-3 : 0.002928 + g0 : 0.000029 g : 0.000737 + g+1 : 0.000075 + g-1 : 0.000040 + g+2 : 0.000068 + g-2 : 0.000037 + g+3 : 0.000055 + g-3 : 0.000072 + g+4 : 0.000178 + g-4 : 0.000182 + + 5 C s : 3.096517 s : 3.096517 + pz : 0.949905 p : 2.520827 + px : 0.776014 + py : 0.794908 + dz2 : 0.005811 d : 0.121210 + dxz : 0.046968 + dyz : 0.029740 + dx2y2 : 0.027503 + dxy : 0.011188 + f0 : 0.002552 f : 0.017566 + f+1 : 0.001854 + f-1 : 0.001095 + f+2 : 0.002287 + f-2 : 0.001686 + f+3 : 0.005898 + f-3 : 0.002195 + g0 : 0.000037 g : 0.000997 + g+1 : 0.000114 + g-1 : 0.000063 + g+2 : 0.000074 + g-2 : 0.000071 + g+3 : 0.000014 + g-3 : 0.000139 + g+4 : 0.000236 + g-4 : 0.000248 + + 6 N s : 3.405963 s : 3.405963 + pz : 1.426226 p : 3.517254 + px : 1.067843 + py : 1.023184 + dz2 : 0.010493 d : 0.147177 + dxz : 0.028769 + dyz : 0.024695 + dx2y2 : 0.044271 + dxy : 0.038948 + f0 : 0.001422 f : 0.009352 + f+1 : 0.000865 + f-1 : 0.001031 + f+2 : 0.001213 + f-2 : 0.000812 + f+3 : 0.001111 + f-3 : 0.002899 + g0 : 0.000020 g : 0.000526 + g+1 : 0.000044 + g-1 : 0.000047 + g+2 : 0.000037 + g-2 : 0.000033 + g+3 : 0.000072 + g-3 : 0.000013 + g+4 : 0.000133 + g-4 : 0.000128 + + 7 C s : 3.074784 s : 3.074784 + pz : 0.948958 p : 2.689600 + px : 0.960947 + py : 0.779695 + dz2 : 0.005150 d : 0.153816 + dxz : 0.014159 + dyz : 0.040682 + dx2y2 : 0.065033 + dxy : 0.028792 + f0 : 0.002010 f : 0.014736 + f+1 : 0.001383 + f-1 : 0.001208 + f+2 : 0.000583 + f-2 : 0.002541 + f+3 : 0.003171 + f-3 : 0.003841 + g0 : 0.000035 g : 0.000948 + g+1 : 0.000043 + g-1 : 0.000101 + g+2 : 0.000062 + g-2 : 0.000089 + g+3 : 0.000107 + g-3 : 0.000028 + g+4 : 0.000234 + g-4 : 0.000250 + + 8 N s : 3.706718 s : 3.706718 + pz : 1.217494 p : 3.606793 + px : 1.013422 + py : 1.375877 + dz2 : 0.007691 d : 0.072086 + dxz : 0.015768 + dyz : 0.013532 + dx2y2 : 0.013503 + dxy : 0.021592 + f0 : 0.001018 f : 0.006228 + f+1 : 0.000612 + f-1 : 0.000478 + f+2 : 0.000325 + f-2 : 0.001250 + f+3 : 0.001306 + f-3 : 0.001239 + g0 : 0.000020 g : 0.000384 + g+1 : 0.000033 + g-1 : 0.000042 + g+2 : 0.000015 + g-2 : 0.000036 + g+3 : 0.000028 + g-3 : 0.000041 + g+4 : 0.000082 + g-4 : 0.000087 + + 9 C s : 3.307812 s : 3.307812 + pz : 1.061810 p : 2.816924 + px : 1.029111 + py : 0.726003 + dz2 : 0.011391 d : 0.089184 + dxz : 0.015589 + dyz : 0.029140 + dx2y2 : 0.015827 + dxy : 0.017237 + f0 : 0.000875 f : 0.007323 + f+1 : 0.000968 + f-1 : 0.000869 + f+2 : 0.001549 + f-2 : 0.000354 + f+3 : 0.001361 + f-3 : 0.001347 + g0 : 0.000055 g : 0.000581 + g+1 : 0.000069 + g-1 : 0.000065 + g+2 : 0.000086 + g-2 : 0.000065 + g+3 : 0.000003 + g-3 : 0.000055 + g+4 : 0.000086 + g-4 : 0.000097 + + 10 O s : 3.894256 s : 3.894256 + pz : 1.471511 p : 4.517904 + px : 1.366822 + py : 1.679570 + dz2 : 0.003761 d : 0.036384 + dxz : 0.012006 + dyz : 0.002986 + dx2y2 : 0.008608 + dxy : 0.009022 + f0 : 0.000397 f : 0.002998 + f+1 : 0.000234 + f-1 : 0.000092 + f+2 : 0.000378 + f-2 : 0.000482 + f+3 : 0.000876 + f-3 : 0.000540 + g0 : 0.000010 g : 0.000210 + g+1 : 0.000040 + g-1 : 0.000009 + g+2 : 0.000013 + g-2 : 0.000015 + g+3 : 0.000006 + g-3 : 0.000036 + g+4 : 0.000049 + g-4 : 0.000033 + + 11 O s : 3.890153 s : 3.890153 + pz : 1.465145 p : 4.544716 + px : 1.778859 + py : 1.300712 + dz2 : 0.004095 d : 0.037805 + dxz : 0.000429 + dyz : 0.013984 + dx2y2 : 0.011077 + dxy : 0.008221 + f0 : 0.000419 f : 0.002941 + f+1 : 0.000064 + f-1 : 0.000234 + f+2 : 0.000761 + f-2 : 0.000034 + f+3 : 0.000921 + f-3 : 0.000508 + g0 : 0.000008 g : 0.000209 + g+1 : 0.000000 + g-1 : 0.000050 + g+2 : 0.000017 + g-2 : 0.000008 + g+3 : 0.000002 + g-3 : 0.000039 + g+4 : 0.000034 + g-4 : 0.000052 + + 12 C s : 3.283458 s : 3.283458 + pz : 1.064859 p : 2.824120 + px : 0.966661 + py : 0.792601 + dz2 : 0.014005 d : 0.087376 + dxz : 0.006080 + dyz : 0.032167 + dx2y2 : 0.022137 + dxy : 0.012987 + f0 : 0.001006 f : 0.006860 + f+1 : 0.000562 + f-1 : 0.000977 + f+2 : 0.000573 + f-2 : 0.001146 + f+3 : 0.001264 + f-3 : 0.001333 + g0 : 0.000066 g : 0.000575 + g+1 : 0.000039 + g-1 : 0.000099 + g+2 : 0.000059 + g-2 : 0.000058 + g+3 : 0.000062 + g-3 : 0.000006 + g+4 : 0.000094 + g-4 : 0.000090 + + 13 C s : 3.306108 s : 3.306108 + pz : 1.062951 p : 2.836760 + px : 0.823056 + py : 0.950753 + dz2 : 0.010881 d : 0.089253 + dxz : 0.036080 + dyz : 0.008123 + dx2y2 : 0.020302 + dxy : 0.013868 + f0 : 0.000843 f : 0.007367 + f+1 : 0.001138 + f-1 : 0.000684 + f+2 : 0.000411 + f-2 : 0.001453 + f+3 : 0.001629 + f-3 : 0.001210 + g0 : 0.000056 g : 0.000583 + g+1 : 0.000104 + g-1 : 0.000030 + g+2 : 0.000069 + g-2 : 0.000081 + g+3 : 0.000007 + g-3 : 0.000051 + g+4 : 0.000089 + g-4 : 0.000096 + + 14 H s : 0.836237 s : 0.836237 + pz : 0.017260 p : 0.040133 + px : 0.015690 + py : 0.007184 + dz2 : 0.000314 d : 0.003556 + dxz : 0.001305 + dyz : 0.000065 + dx2y2 : 0.000636 + dxy : 0.001236 + f0 : 0.000006 f : 0.000019 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000001 + f+3 : -0.000000 + f-3 : 0.000003 + + 15 H s : 0.829985 s : 0.829985 + pz : 0.013903 p : 0.038827 + px : 0.015287 + py : 0.009637 + dz2 : 0.001426 d : 0.004278 + dxz : 0.000965 + dyz : 0.000808 + dx2y2 : 0.000668 + dxy : 0.000412 + f0 : 0.000013 f : 0.000033 + f+1 : 0.000003 + f-1 : 0.000002 + f+2 : 0.000008 + f-2 : 0.000003 + f+3 : 0.000002 + f-3 : 0.000001 + + 16 H s : 0.837951 s : 0.837951 + pz : 0.014644 p : 0.040327 + px : 0.015899 + py : 0.009784 + dz2 : 0.000252 d : 0.004459 + dxz : 0.001642 + dyz : 0.000248 + dx2y2 : 0.001255 + dxy : 0.001063 + f0 : 0.000006 f : 0.000036 + f+1 : 0.000003 + f-1 : 0.000002 + f+2 : 0.000007 + f-2 : 0.000004 + f+3 : 0.000012 + f-3 : 0.000002 + + 17 H s : 0.830910 s : 0.830910 + pz : 0.014351 p : 0.038921 + px : 0.014970 + py : 0.009600 + dz2 : 0.001565 d : 0.004283 + dxz : 0.000688 + dyz : 0.000567 + dx2y2 : 0.000932 + dxy : 0.000531 + f0 : 0.000011 f : 0.000033 + f+1 : 0.000004 + f-1 : 0.000002 + f+2 : 0.000009 + f-2 : 0.000003 + f+3 : 0.000004 + f-3 : 0.000001 + + 18 H s : 0.820015 s : 0.820015 + pz : 0.012163 p : 0.038061 + px : 0.016096 + py : 0.009802 + dz2 : 0.001449 d : 0.004264 + dxz : 0.000579 + dyz : 0.000450 + dx2y2 : 0.001088 + dxy : 0.000697 + f0 : 0.000007 f : 0.000034 + f+1 : 0.000003 + f-1 : 0.000007 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000001 + f-3 : 0.000007 + + 19 H s : 0.821816 s : 0.821816 + pz : 0.014755 p : 0.037424 + px : 0.013939 + py : 0.008730 + dz2 : 0.001236 d : 0.004187 + dxz : 0.001394 + dyz : 0.000901 + dx2y2 : 0.000349 + dxy : 0.000308 + f0 : 0.000012 f : 0.000033 + f+1 : 0.000008 + f-1 : 0.000002 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000000 + f-3 : 0.000001 + + 20 H s : 0.860955 s : 0.860955 + pz : 0.015144 p : 0.038496 + px : 0.011575 + py : 0.011777 + dz2 : 0.000398 d : 0.004273 + dxz : 0.001602 + dyz : 0.000137 + dx2y2 : 0.000470 + dxy : 0.001668 + f0 : 0.000005 f : 0.000035 + f+1 : 0.000006 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000012 + + 21 H s : 0.828001 s : 0.828001 + pz : 0.013703 p : 0.038574 + px : 0.009343 + py : 0.015528 + dz2 : 0.001433 d : 0.004290 + dxz : 0.000669 + dyz : 0.001145 + dx2y2 : 0.000503 + dxy : 0.000539 + f0 : 0.000013 f : 0.000034 + f+1 : 0.000002 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000001 + + 22 H s : 0.827205 s : 0.827205 + pz : 0.013715 p : 0.038244 + px : 0.008965 + py : 0.015564 + dz2 : 0.001579 d : 0.004274 + dxz : 0.000403 + dyz : 0.000793 + dx2y2 : 0.000709 + dxy : 0.000791 + f0 : 0.000011 f : 0.000033 + f+1 : 0.000004 + f-1 : 0.000002 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : 0.000004 + f-3 : 0.000002 + + 23 H s : 0.831176 s : 0.831176 + pz : 0.015060 p : 0.045209 + px : 0.018657 + py : 0.011491 + dz2 : 0.000281 d : 0.004640 + dxz : 0.000302 + dyz : 0.001593 + dx2y2 : 0.001004 + dxy : 0.001460 + f0 : 0.000006 f : 0.000036 + f+1 : 0.000002 + f-1 : 0.000003 + f+2 : 0.000006 + f-2 : 0.000005 + f+3 : 0.000009 + f-3 : 0.000005 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.234826 + 1 C : -0.557050 + 2 N : 0.226045 + 3 C : -0.489678 + 4 C : -0.118370 + 5 C : -0.281974 + 6 N : 0.222225 + 7 C : -0.074766 + 8 N : 0.221557 + 9 C : 0.275834 + 10 O : 0.227958 + 11 O : 0.212097 + 12 C : 0.286065 + 13 C : 0.264930 + 14 H : -0.073084 + 15 H : -0.060560 + 16 H : -0.069467 + 17 H : -0.060436 + 18 H : -0.058601 + 19 H : -0.056855 + 20 H : -0.063589 + 21 H : -0.062599 + 22 H : -0.062980 + 23 H : -0.081528 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.756984 s : 2.756984 + pz : 1.229551 p : 3.427482 + px : 1.098645 + py : 1.099286 + dz2 : 0.047450 d : 0.533561 + dxz : 0.084291 + dyz : 0.073220 + dx2y2 : 0.172944 + dxy : 0.155656 + f0 : 0.004151 f : 0.044544 + f+1 : 0.002896 + f-1 : 0.003153 + f+2 : 0.005298 + f-2 : 0.005724 + f+3 : 0.017473 + f-3 : 0.005849 + g0 : 0.000100 g : 0.002602 + g+1 : 0.000294 + g-1 : 0.000301 + g+2 : 0.000283 + g-2 : 0.000293 + g+3 : 0.000070 + g-3 : 0.000263 + g+4 : 0.000497 + g-4 : 0.000501 + + 1 C s : 2.570232 s : 2.570232 + pz : 0.749395 p : 2.594882 + px : 0.958017 + py : 0.887470 + dz2 : 0.096251 d : 1.191567 + dxz : 0.215483 + dyz : 0.154336 + dx2y2 : 0.369934 + dxy : 0.355563 + f0 : 0.009360 f : 0.186385 + f+1 : 0.013252 + f-1 : 0.009675 + f+2 : 0.024371 + f-2 : 0.026936 + f+3 : 0.068050 + f-3 : 0.034741 + g0 : 0.000653 g : 0.013984 + g+1 : 0.002404 + g-1 : 0.001304 + g+2 : 0.001582 + g-2 : 0.001578 + g+3 : 0.000217 + g-3 : 0.000944 + g+4 : 0.003083 + g-4 : 0.002220 + + 2 N s : 2.734138 s : 2.734138 + pz : 1.231961 p : 3.428174 + px : 1.116686 + py : 1.079527 + dz2 : 0.044566 d : 0.560465 + dxz : 0.087108 + dyz : 0.088047 + dx2y2 : 0.157534 + dxy : 0.183211 + f0 : 0.004726 f : 0.048328 + f+1 : 0.003311 + f-1 : 0.002898 + f+2 : 0.005962 + f-2 : 0.006749 + f+3 : 0.018457 + f-3 : 0.006224 + g0 : 0.000103 g : 0.002849 + g+1 : 0.000384 + g-1 : 0.000322 + g+2 : 0.000294 + g-2 : 0.000318 + g+3 : 0.000070 + g-3 : 0.000318 + g+4 : 0.000524 + g-4 : 0.000515 + + 3 C s : 2.587448 s : 2.587448 + pz : 0.732385 p : 2.617446 + px : 0.891704 + py : 0.993356 + dz2 : 0.084889 d : 1.115300 + dxz : 0.116492 + dyz : 0.227483 + dx2y2 : 0.282652 + dxy : 0.403784 + f0 : 0.008673 f : 0.157039 + f+1 : 0.006417 + f-1 : 0.013418 + f+2 : 0.025348 + f-2 : 0.015337 + f+3 : 0.059142 + f-3 : 0.028704 + g0 : 0.000495 g : 0.012444 + g+1 : 0.000638 + g-1 : 0.002532 + g+2 : 0.001254 + g-2 : 0.001415 + g+3 : 0.000090 + g-3 : 0.000947 + g+4 : 0.002017 + g-4 : 0.003056 + + 4 C s : 2.562058 s : 2.562058 + pz : 0.884134 p : 2.732477 + px : 0.881732 + py : 0.966610 + dz2 : 0.069901 d : 0.719321 + dxz : 0.128768 + dyz : 0.089899 + dx2y2 : 0.226582 + dxy : 0.204172 + f0 : 0.007061 f : 0.098780 + f+1 : 0.008242 + f-1 : 0.005008 + f+2 : 0.020382 + f-2 : 0.006366 + f+3 : 0.029577 + f-3 : 0.022144 + g0 : 0.000255 g : 0.005733 + g+1 : 0.000845 + g-1 : 0.000435 + g+2 : 0.000723 + g-2 : 0.000463 + g+3 : 0.000437 + g-3 : 0.000250 + g+4 : 0.000993 + g-4 : 0.001331 + + 5 C s : 2.557539 s : 2.557539 + pz : 0.792042 p : 2.652732 + px : 0.905863 + py : 0.954827 + dz2 : 0.080268 d : 0.933850 + dxz : 0.177331 + dyz : 0.130452 + dx2y2 : 0.263433 + dxy : 0.282366 + f0 : 0.007583 f : 0.130014 + f+1 : 0.010315 + f-1 : 0.005944 + f+2 : 0.019792 + f-2 : 0.017342 + f+3 : 0.048053 + f-3 : 0.020984 + g0 : 0.000347 g : 0.007839 + g+1 : 0.001326 + g-1 : 0.000734 + g+2 : 0.000842 + g-2 : 0.000856 + g+3 : 0.000157 + g-3 : 0.000519 + g+4 : 0.001744 + g-4 : 0.001313 + + 6 N s : 2.731215 s : 2.731215 + pz : 1.167794 p : 3.375353 + px : 1.102825 + py : 1.104735 + dz2 : 0.046178 d : 0.612863 + dxz : 0.109604 + dyz : 0.099299 + dx2y2 : 0.178979 + dxy : 0.178802 + f0 : 0.003734 f : 0.055157 + f+1 : 0.002875 + f-1 : 0.003551 + f+2 : 0.009834 + f-2 : 0.006718 + f+3 : 0.006926 + f-3 : 0.021520 + g0 : 0.000106 g : 0.003186 + g+1 : 0.000454 + g-1 : 0.000398 + g+2 : 0.000347 + g-2 : 0.000309 + g+3 : 0.000192 + g-3 : 0.000145 + g+4 : 0.000812 + g-4 : 0.000423 + + 7 C s : 2.589648 s : 2.589648 + pz : 0.783332 p : 2.625582 + px : 0.945686 + py : 0.896564 + dz2 : 0.063542 d : 0.741772 + dxz : 0.046331 + dyz : 0.158958 + dx2y2 : 0.286169 + dxy : 0.186772 + f0 : 0.005979 f : 0.111020 + f+1 : 0.006285 + f-1 : 0.007933 + f+2 : 0.005351 + f-2 : 0.024090 + f+3 : 0.026945 + f-3 : 0.034436 + g0 : 0.000299 g : 0.006745 + g+1 : 0.000391 + g-1 : 0.001346 + g+2 : 0.000706 + g-2 : 0.000924 + g+3 : 0.000365 + g-3 : 0.000147 + g+4 : 0.001144 + g-4 : 0.001423 + + 8 N s : 2.913998 s : 2.913998 + pz : 1.048158 p : 3.462434 + px : 1.089316 + py : 1.324960 + dz2 : 0.033347 d : 0.355256 + dxz : 0.081250 + dyz : 0.026789 + dx2y2 : 0.100621 + dxy : 0.113249 + f0 : 0.002734 f : 0.044256 + f+1 : 0.002733 + f-1 : 0.002226 + f+2 : 0.002105 + f-2 : 0.009796 + f+3 : 0.013455 + f-3 : 0.011207 + g0 : 0.000102 g : 0.002499 + g+1 : 0.000406 + g-1 : 0.000136 + g+2 : 0.000167 + g-2 : 0.000254 + g+3 : 0.000186 + g-3 : 0.000148 + g+4 : 0.000558 + g-4 : 0.000542 + + 9 C s : 2.535139 s : 2.535139 + pz : 0.949696 p : 2.680299 + px : 0.956919 + py : 0.773684 + dz2 : 0.070235 d : 0.447917 + dxz : 0.056404 + dyz : 0.116102 + dx2y2 : 0.107932 + dxy : 0.097245 + f0 : 0.006205 f : 0.058713 + f+1 : 0.005291 + f-1 : 0.008362 + f+2 : 0.011260 + f-2 : 0.003972 + f+3 : 0.010762 + f-3 : 0.012860 + g0 : 0.000100 g : 0.002098 + g+1 : 0.000006 + g-1 : 0.000443 + g+2 : 0.000221 + g-2 : 0.000130 + g+3 : 0.000031 + g-3 : 0.000323 + g+4 : 0.000365 + g-4 : 0.000479 + + 10 O s : 3.267275 s : 3.267275 + pz : 1.340654 p : 4.339129 + px : 1.469968 + py : 1.528508 + dz2 : 0.015620 d : 0.146657 + dxz : 0.033135 + dyz : 0.007885 + dx2y2 : 0.045630 + dxy : 0.044388 + f0 : 0.001722 f : 0.017341 + f+1 : 0.001775 + f-1 : 0.000659 + f+2 : 0.001598 + f-2 : 0.002030 + f+3 : 0.005887 + f-3 : 0.003670 + g0 : 0.000074 g : 0.001640 + g+1 : 0.000216 + g-1 : 0.000049 + g+2 : 0.000103 + g-2 : 0.000116 + g+3 : 0.000053 + g-3 : 0.000211 + g+4 : 0.000527 + g-4 : 0.000291 + + 11 O s : 3.276334 s : 3.276334 + pz : 1.334676 p : 4.345052 + px : 1.552071 + py : 1.458305 + dz2 : 0.015600 d : 0.148190 + dxz : 0.000771 + dyz : 0.036364 + dx2y2 : 0.045423 + dxy : 0.050032 + f0 : 0.001690 f : 0.016763 + f+1 : 0.000456 + f-1 : 0.001870 + f+2 : 0.002892 + f-2 : 0.000126 + f+3 : 0.006394 + f-3 : 0.003335 + g0 : 0.000059 g : 0.001565 + g+1 : 0.000003 + g-1 : 0.000249 + g+2 : 0.000128 + g-2 : 0.000080 + g+3 : 0.000018 + g-3 : 0.000197 + g+4 : 0.000270 + g-4 : 0.000561 + + 12 C s : 2.537383 s : 2.537383 + pz : 0.950309 p : 2.680428 + px : 0.914617 + py : 0.815501 + dz2 : 0.076777 d : 0.436467 + dxz : 0.026973 + dyz : 0.131502 + dx2y2 : 0.117033 + dxy : 0.084183 + f0 : 0.007061 f : 0.057589 + f+1 : 0.004761 + f-1 : 0.007335 + f+2 : 0.005566 + f-2 : 0.009966 + f+3 : 0.012432 + f-3 : 0.010468 + g0 : 0.000106 g : 0.002068 + g+1 : 0.000115 + g-1 : 0.000307 + g+2 : 0.000143 + g-2 : 0.000203 + g+3 : 0.000335 + g-3 : 0.000049 + g+4 : 0.000464 + g-4 : 0.000346 + + 13 C s : 2.534910 s : 2.534910 + pz : 0.947241 p : 2.682482 + px : 0.826591 + py : 0.908650 + dz2 : 0.072152 d : 0.456501 + dxz : 0.142257 + dyz : 0.028723 + dx2y2 : 0.114530 + dxy : 0.098840 + f0 : 0.006103 f : 0.059085 + f+1 : 0.007661 + f-1 : 0.005854 + f+2 : 0.004109 + f-2 : 0.010946 + f+3 : 0.012010 + f-3 : 0.012404 + g0 : 0.000099 g : 0.002093 + g+1 : 0.000260 + g-1 : 0.000175 + g+2 : 0.000138 + g-2 : 0.000216 + g+3 : 0.000017 + g-3 : 0.000328 + g+4 : 0.000432 + g-4 : 0.000426 + + 14 H s : 0.802727 s : 0.802727 + pz : 0.066771 p : 0.212599 + px : 0.107288 + py : 0.038540 + dz2 : 0.004524 d : 0.056150 + dxz : 0.019944 + dyz : 0.000495 + dx2y2 : 0.013709 + dxy : 0.017478 + f0 : 0.000216 f : 0.001608 + f+1 : 0.000171 + f-1 : 0.000031 + f+2 : 0.000370 + f-2 : 0.000037 + f+3 : 0.000327 + f-3 : 0.000456 + + 15 H s : 0.775164 s : 0.775164 + pz : 0.099734 p : 0.224742 + px : 0.075664 + py : 0.049344 + dz2 : 0.019832 d : 0.059051 + dxz : 0.014974 + dyz : 0.012701 + dx2y2 : 0.006724 + dxy : 0.004820 + f0 : 0.000504 f : 0.001603 + f+1 : 0.000267 + f-1 : 0.000228 + f+2 : 0.000296 + f-2 : 0.000219 + f+3 : 0.000062 + f-3 : 0.000027 + + 16 H s : 0.767555 s : 0.767555 + pz : 0.067036 p : 0.240152 + px : 0.115206 + py : 0.057910 + dz2 : 0.004460 d : 0.060131 + dxz : 0.020463 + dyz : 0.002834 + dx2y2 : 0.016524 + dxy : 0.015850 + f0 : 0.000231 f : 0.001629 + f+1 : 0.000157 + f-1 : 0.000065 + f+2 : 0.000237 + f-2 : 0.000175 + f+3 : 0.000479 + f-3 : 0.000284 + + 17 H s : 0.775481 s : 0.775481 + pz : 0.092199 p : 0.224371 + px : 0.080783 + py : 0.051389 + dz2 : 0.019584 d : 0.058984 + dxz : 0.012162 + dyz : 0.010248 + dx2y2 : 0.009842 + dxy : 0.007147 + f0 : 0.000398 f : 0.001601 + f+1 : 0.000252 + f-1 : 0.000170 + f+2 : 0.000323 + f-2 : 0.000260 + f+3 : 0.000131 + f-3 : 0.000067 + + 18 H s : 0.767524 s : 0.767524 + pz : 0.086186 p : 0.229846 + px : 0.073528 + py : 0.070133 + dz2 : 0.018366 d : 0.059614 + dxz : 0.008331 + dyz : 0.011186 + dx2y2 : 0.011768 + dxy : 0.009962 + f0 : 0.000265 f : 0.001616 + f+1 : 0.000124 + f-1 : 0.000347 + f+2 : 0.000298 + f-2 : 0.000253 + f+3 : 0.000114 + f-3 : 0.000215 + + 19 H s : 0.774315 s : 0.774315 + pz : 0.105116 p : 0.222224 + px : 0.060239 + py : 0.056870 + dz2 : 0.018766 d : 0.058725 + dxz : 0.017217 + dyz : 0.015820 + dx2y2 : 0.003553 + dxy : 0.003368 + f0 : 0.000507 f : 0.001591 + f+1 : 0.000318 + f-1 : 0.000361 + f+2 : 0.000188 + f-2 : 0.000185 + f+3 : 0.000010 + f-3 : 0.000022 + + 20 H s : 0.778314 s : 0.778314 + pz : 0.068140 p : 0.224349 + px : 0.105953 + py : 0.050256 + dz2 : 0.005724 d : 0.059309 + dxz : 0.021529 + dyz : 0.000956 + dx2y2 : 0.011961 + dxy : 0.019140 + f0 : 0.000190 f : 0.001617 + f+1 : 0.000264 + f-1 : 0.000030 + f+2 : 0.000345 + f-2 : 0.000051 + f+3 : 0.000269 + f-3 : 0.000469 + + 21 H s : 0.775846 s : 0.775846 + pz : 0.100170 p : 0.225809 + px : 0.062390 + py : 0.063249 + dz2 : 0.019754 d : 0.059335 + dxz : 0.014110 + dyz : 0.014288 + dx2y2 : 0.005254 + dxy : 0.005929 + f0 : 0.000507 f : 0.001609 + f+1 : 0.000315 + f-1 : 0.000198 + f+2 : 0.000235 + f-2 : 0.000272 + f+3 : 0.000048 + f-3 : 0.000034 + + 22 H s : 0.775742 s : 0.775742 + pz : 0.091449 p : 0.226220 + px : 0.069724 + py : 0.065047 + dz2 : 0.019598 d : 0.059406 + dxz : 0.011878 + dyz : 0.010172 + dx2y2 : 0.008416 + dxy : 0.009342 + f0 : 0.000385 f : 0.001612 + f+1 : 0.000334 + f-1 : 0.000091 + f+2 : 0.000289 + f-2 : 0.000298 + f+3 : 0.000125 + f-3 : 0.000088 + + 23 H s : 0.762455 s : 0.762455 + pz : 0.067682 p : 0.255932 + px : 0.081833 + py : 0.106417 + dz2 : 0.004723 d : 0.061505 + dxz : 0.002430 + dyz : 0.020614 + dx2y2 : 0.015620 + dxy : 0.018119 + f0 : 0.000227 f : 0.001636 + f+1 : 0.000041 + f-1 : 0.000194 + f+2 : 0.000268 + f-2 : 0.000140 + f+3 : 0.000410 + f-3 : 0.000356 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 7.2486 7.0000 -0.2486 3.2771 3.2771 -0.0000 + 1 C 5.4612 6.0000 0.5388 3.9847 3.9847 -0.0000 + 2 N 7.2062 7.0000 -0.2062 3.2540 3.2540 -0.0000 + 3 C 5.6001 6.0000 0.3999 4.0759 4.0759 -0.0000 + 4 C 5.9674 6.0000 0.0326 3.7062 3.7062 -0.0000 + 5 C 5.7571 6.0000 0.2429 3.9146 3.9146 0.0000 + 6 N 7.0803 7.0000 -0.0803 3.4014 3.4014 0.0000 + 7 C 5.9339 6.0000 0.0661 4.0709 4.0709 0.0000 + 8 N 7.3922 7.0000 -0.3922 3.0071 3.0071 0.0000 + 9 C 6.2218 6.0000 -0.2218 3.8843 3.8843 -0.0000 + 10 O 8.4518 8.0000 -0.4518 2.0291 2.0291 -0.0000 + 11 O 8.4758 8.0000 -0.4758 2.0363 2.0363 -0.0000 + 12 C 6.2024 6.0000 -0.2024 3.8780 3.8780 -0.0000 + 13 C 6.2401 6.0000 -0.2401 3.8846 3.8846 0.0000 + 14 H 0.8799 1.0000 0.1201 1.0285 1.0285 0.0000 + 15 H 0.8731 1.0000 0.1269 1.0016 1.0016 -0.0000 + 16 H 0.8828 1.0000 0.1172 1.0149 1.0149 0.0000 + 17 H 0.8741 1.0000 0.1259 1.0018 1.0018 0.0000 + 18 H 0.8624 1.0000 0.1376 0.9985 0.9985 -0.0000 + 19 H 0.8635 1.0000 0.1365 0.9916 0.9916 -0.0000 + 20 H 0.9038 1.0000 0.0962 1.0122 1.0122 -0.0000 + 21 H 0.8709 1.0000 0.1291 0.9985 0.9985 0.0000 + 22 H 0.8698 1.0000 0.1302 0.9973 0.9973 -0.0000 + 23 H 0.8811 1.0000 0.1189 1.0204 1.0204 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0674 B( 0-N , 3-C ) : 1.1046 B( 0-N , 13-C ) : 0.9552 +B( 1-C , 2-N ) : 1.0896 B( 1-C , 10-O ) : 1.7806 B( 2-N , 5-C ) : 1.1314 +B( 2-N , 9-C ) : 0.9446 B( 3-C , 4-C ) : 1.1352 B( 3-C , 11-O ) : 1.7800 +B( 4-C , 5-C ) : 1.3587 B( 4-C , 6-N ) : 1.0987 B( 5-C , 8-N ) : 1.2900 +B( 6-N , 7-C ) : 1.3389 B( 6-N , 12-C ) : 0.9199 B( 7-C , 8-N ) : 1.5133 +B( 7-C , 14-H ) : 0.9773 B( 9-C , 15-H ) : 0.9644 B( 9-C , 16-H ) : 0.9705 +B( 9-C , 17-H ) : 0.9650 B( 12-C , 18-H ) : 0.9629 B( 12-C , 19-H ) : 0.9648 +B( 12-C , 20-H ) : 0.9787 B( 13-C , 21-H ) : 0.9631 B( 13-C , 22-H ) : 0.9617 +B( 13-C , 23-H ) : 0.9686 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 24 min 1 sec + +Total time .... 1441.646 sec +Sum of individual times .... 1378.475 sec ( 95.6%) + +SCF preparation .... 0.501 sec ( 0.0%) +Fock matrix formation .... 1336.075 sec ( 92.7%) + Startup .... 0.494 sec ( 0.0% of F) + Split-RI-J .... 1167.244 sec ( 87.4% of F) + XC integration .... 227.310 sec ( 17.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 29.218 sec ( 12.9% of XC) + Density eval. .... 74.577 sec ( 32.8% of XC) + XC-Functional eval. .... 1.250 sec ( 0.6% of XC) + XC-Potential eval. .... 120.928 sec ( 53.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 2.633 sec ( 0.2%) +Total Energy calculation .... 0.375 sec ( 0.0%) +Population analysis .... 1.147 sec ( 0.1%) +Orbital Transformation .... 4.390 sec ( 0.3%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 19.706 sec ( 1.4%) +SOSCF solution .... 13.647 sec ( 0.9%) +Finished LeanSCF after 1441.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 941.9 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1620 +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 ( 24 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0062, 0.0036, 0.0570) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.4 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 11.1 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 6.7 sec) + +Property integrals calculated in 18.6 sec + +Maximum memory used throughout the entire PROPINT-calculation: 477.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -679.903298663163 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1620 +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 ... 0.006248 0.003617 0.057042 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 72 perturbations) +Nucleus-orbit perturbations ... YES ( 21 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 49 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 21 +Total number of triplet perturbations ... 49 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1620 +Dimension of the CPSCF-problem ... 80019 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 21 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.8175e-17 ( 2.0 sec 21/ 21 done) + +CP-SCF equations solved in 2.1 sec +Response densities calculated in 1.1 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1620 +Dimension of the CPSCF-problem ... 80019 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 49 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.6499e-01 ( 201.0 sec 0/ 49 done) + ITERATION 1: ||err||_max = 6.0442e-02 ( 202.5 sec 0/ 49 done) + ITERATION 2: ||err||_max = 1.2435e-02 ( 206.8 sec 0/ 49 done) + ITERATION 3: ||err||_max = 1.0498e-03 ( 208.2 sec 30/ 49 done) + ITERATION 4: ||err||_max = 1.5997e-04 ( 81.6 sec 46/ 49 done) + ITERATION 5: ||err||_max = 1.7060e-05 ( 13.0 sec 49/ 49 done) + +CP-SCF equations solved in 913.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 2399.4 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 24 +Number of basis functions ... 1620 +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 ... 0.006248 0.003617 0.057042 + +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, 16 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 : -679.9032986631634685 Eh +Basis : AO + X Y Z +Electronic contribution: -0.166134397 -1.000004572 -0.112246566 +Nuclear contribution : -1.282210713 1.157277403 0.261775123 + ----------------------------------------- +Total Dipole Moment : -1.448345110 0.157272831 0.149528558 + ----------------------------------------- +Magnitude (a.u.) : 1.464512578 +Magnitude (Debye) : 3.722495141 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.035081 0.023329 0.014126 +Rotational constants in MHz : 1051.714502 699.391768 423.487773 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.434552 -0.294061 0.019615 +x,y,z [Debye]: 3.646342 -0.747444 0.049859 + + + +Dipole moment calculation done in 0.3 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 16 + ---- + Number of nuclear pairs to calculate DSO terms: 16 + Number of nuclear pairs to calculate PSO terms: 16 + Number of nuclear pairs to calculate FC terms: 16 + Number of nuclear pairs to calculate SD terms: 16 + Number of nuclear pairs to calculate SD/FC terms: 16 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 7.1 sec) + +Processing PSO nuclear pairs ... done ( 2.9 sec) +Processing SD/FC nuclear pairs ... done ( 4.3 sec) + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5038 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0048 0.1748 -0.0519 + -2.7083 -0.4953 0.2264 + -0.1982 0.0039 -0.7604 +Paramagnetic contribution to J (Hz): + 0.0932 -0.2955 0.0347 + 2.5997 0.5032 -0.2151 + 0.1820 0.0083 0.7109 +Fermi-contact contribution to J (Hz): + 0.0065 0.0000 0.0000 + 0.0000 0.0065 0.0000 + 0.0000 0.0000 0.0065 +Spin-dipolar contribution to J (Hz): + 0.0080 -0.0065 0.0004 + 0.0031 -0.0074 -0.0013 + 0.0008 -0.0008 0.0153 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0228 0.0042 -0.0002 + 0.0042 -0.0415 -0.0032 + -0.0002 -0.0032 0.0186 + +Total spin-spin coupling tensor J (Hz): + 0.1257 -0.1229 -0.0170 + -0.1012 -0.0344 0.0067 + -0.0156 0.0083 -0.0091 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -0.776 -1.515 1.031 iso= -0.420 + J[14,16](PSO) 0.725 1.442 -0.859 iso= 0.436 + J[14,16](FC) 0.006 0.006 0.006 iso= 0.006 + J[14,16](SD) 0.015 -0.004 0.005 iso= 0.005 + J[14,16](SD/FC) 0.019 -0.018 -0.001 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -0.011 -0.088 0.181 iso= 0.027 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7233 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0556 0.8082 -0.0467 + 3.5036 0.2845 -0.3453 + -1.0754 -1.4867 -2.1265 +Paramagnetic contribution to J (Hz): + 1.9571 -0.6235 -0.0019 + -3.3543 -0.0738 0.2656 + 1.0591 1.4455 2.0100 +Fermi-contact contribution to J (Hz): + -0.7951 0.0000 0.0000 + 0.0000 -0.7951 0.0000 + 0.0000 0.0000 -0.7951 +Spin-dipolar contribution to J (Hz): + 0.0078 -0.0351 0.0101 + 0.0197 -0.0265 0.0128 + -0.0016 -0.0023 0.0021 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0885 -0.1330 -0.1315 + -0.1330 -0.1186 -0.0872 + -0.1315 -0.0872 0.2071 + +Total spin-spin coupling tensor J (Hz): + -0.9741 0.0165 -0.1700 + 0.0360 -0.7294 -0.1540 + -0.1493 -0.1307 -0.7024 + + Diagonalized JT*J matrix: + + J[14,18](DSO) 0.548 -2.344 -2.102 iso= -1.299 + J[14,18](PSO) -0.422 2.306 2.009 iso= 1.298 + J[14,18](FC) -0.795 -0.795 -0.795 iso= -0.795 + J[14,18](SD) -0.017 -0.008 0.008 iso= -0.006 + J[14,18](SD/FC) 0.157 0.017 -0.173 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -0.529 -0.824 -1.053 iso= -0.802 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4544 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5768 0.3518 0.1076 + 3.1971 0.5482 0.1318 + 2.0264 2.3754 -1.2189 +Paramagnetic contribution to J (Hz): + 1.4460 -0.1748 -0.0168 + -3.0569 -0.3234 0.0163 + -1.9735 -2.2701 1.0897 +Fermi-contact contribution to J (Hz): + -1.1220 0.0000 0.0000 + 0.0000 -1.1220 0.0000 + 0.0000 0.0000 -1.1220 +Spin-dipolar contribution to J (Hz): + 0.0075 -0.0177 -0.0317 + 0.0300 0.0043 -0.0263 + 0.0030 0.0168 0.0099 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1770 -0.0747 0.1378 + -0.0747 0.0615 0.0644 + 0.1378 0.0644 0.1155 + +Total spin-spin coupling tensor J (Hz): + -1.4224 0.0845 0.1968 + 0.0955 -0.8315 0.1861 + 0.1936 0.1865 -1.1258 + + Diagonalized JT*J matrix: + + J[14,19](DSO) 1.983 -1.884 -2.346 iso= -0.749 + J[14,19](PSO) -1.677 1.730 2.159 iso= 0.737 + J[14,19](FC) -1.122 -1.122 -1.122 iso= -1.122 + J[14,19](SD) 0.001 0.001 0.020 iso= 0.007 + J[14,19](SD/FC) 0.114 0.116 -0.230 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.701 -1.159 -1.519 iso= -1.127 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5329 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7589 -3.0534 0.1233 + 3.2895 3.5908 -0.2939 + -0.1390 -0.4581 1.6240 +Paramagnetic contribution to J (Hz): + 0.3158 3.0202 -0.1144 + -3.2692 -2.8647 0.2686 + 0.1390 0.4116 -1.9709 +Fermi-contact contribution to J (Hz): + -0.2670 0.0000 0.0000 + 0.0000 -0.2670 0.0000 + 0.0000 0.0000 -0.2670 +Spin-dipolar contribution to J (Hz): + 0.0938 0.0665 0.0135 + -0.0577 0.1250 -0.0054 + -0.0182 -0.0101 0.0038 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3592 -0.0037 0.0283 + -0.0037 0.4188 -0.0907 + 0.0283 -0.0907 -0.0595 + +Total spin-spin coupling tensor J (Hz): + -0.9755 0.0296 0.0506 + -0.0411 1.0029 -0.1214 + 0.0101 -0.1474 -0.6697 + + Diagonalized JT*J matrix: + + J[14,20](DSO) 1.561 0.602 2.292 iso= 1.485 + J[14,20](PSO) -1.909 -0.731 -1.880 iso= -1.507 + J[14,20](FC) -0.267 -0.267 -0.267 iso= -0.267 + J[14,20](SD) 0.004 0.106 0.112 iso= 0.074 + J[14,20](SD/FC) -0.065 -0.143 0.208 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) -0.676 -0.431 0.465 iso= -0.214 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8154 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2218 -2.3257 -10.6405 + 3.1513 -7.3488 -4.0369 + -2.6787 0.3297 -2.3731 +Paramagnetic contribution to J (Hz): + -1.8348 2.4654 8.8600 + -2.5159 6.3465 3.9706 + 1.3280 -0.0430 2.5062 +Fermi-contact contribution to J (Hz): + -12.1187 0.0000 0.0000 + 0.0000 -12.1187 0.0000 + 0.0000 0.0000 -12.1187 +Spin-dipolar contribution to J (Hz): + 0.4966 0.0794 -0.5512 + 0.5348 0.1886 0.2281 + 0.4560 0.6190 0.5390 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.8389 -2.0401 0.5339 + -2.0401 2.1313 -2.6707 + 0.5339 -2.6707 -1.2940 + +Total spin-spin coupling tensor J (Hz): + -11.0740 -1.8209 -1.7979 + -0.8699 -10.8011 -2.5089 + -0.3609 -1.7650 -12.7405 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -6.085 7.680 -8.095 iso= -2.167 + J[15,16](PSO) 4.818 -5.237 7.437 iso= 2.339 + J[15,16](FC) -12.119 -12.119 -12.119 iso= -12.119 + J[15,16](SD) -0.201 0.555 0.870 iso= 0.408 + J[15,16](SD/FC) 4.387 -1.462 -2.927 iso= -0.001 + --------------- --------------- --------------- --------------- + J[15,16](Total) -9.200 -10.582 -14.833 iso= -11.539 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7903 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -7.0681 1.1470 5.3586 + 1.0941 -7.0777 -3.9981 + -3.1470 2.4574 8.2210 +Paramagnetic contribution to J (Hz): + 6.1356 -1.4663 -4.9448 + -1.4312 5.9808 3.5920 + 3.1877 -2.3444 -5.6330 +Fermi-contact contribution to J (Hz): + -13.8967 0.0000 0.0000 + 0.0000 -13.8967 0.0000 + 0.0000 0.0000 -13.8967 +Spin-dipolar contribution to J (Hz): + 0.5970 -0.5103 0.4028 + -0.4998 0.1184 -0.1953 + -0.4386 0.2136 0.6772 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2626 2.8033 0.1150 + 2.8033 2.6736 -0.0040 + 0.1150 -0.0040 -1.4126 + +Total spin-spin coupling tensor J (Hz): + -15.4949 1.9736 0.9316 + 1.9664 -12.2016 -0.6054 + -0.2829 0.3226 -12.0441 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -6.216 8.320 -8.028 iso= -1.975 + J[15,17](PSO) 4.896 -5.712 7.299 iso= 2.161 + J[15,17](FC) -13.897 -13.897 -13.897 iso= -13.897 + J[15,17](SD) -0.184 0.676 0.900 iso= 0.464 + J[15,17](SD/FC) 4.120 -1.406 -2.716 iso= -0.001 + --------------- --------------- --------------- --------------- + J[15,17](Total) -11.281 -12.019 -16.441 iso= -13.247 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9693 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5730 1.4475 0.6836 + 0.0004 0.6281 0.8877 + -0.2546 -1.1059 -0.8260 +Paramagnetic contribution to J (Hz): + 0.5475 -1.3857 -0.6779 + 0.0538 -0.5576 -0.8932 + 0.2633 1.1050 0.7624 +Fermi-contact contribution to J (Hz): + -0.0358 0.0000 0.0000 + 0.0000 -0.0358 0.0000 + 0.0000 0.0000 -0.0358 +Spin-dipolar contribution to J (Hz): + 0.0039 -0.0009 -0.0012 + -0.0012 0.0027 0.0003 + -0.0014 0.0009 0.0016 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0054 0.0058 0.0067 + 0.0058 0.0025 -0.0016 + 0.0067 -0.0016 0.0029 + +Total spin-spin coupling tensor J (Hz): + -0.0627 0.0667 0.0112 + 0.0587 0.0398 -0.0068 + 0.0140 -0.0017 -0.0950 + + Diagonalized JT*J matrix: + + J[15,21](DSO) 0.748 -0.414 -1.105 iso= -0.257 + J[15,21](PSO) -0.670 0.384 1.039 iso= 0.251 + J[15,21](FC) -0.036 -0.036 -0.036 iso= -0.036 + J[15,21](SD) 0.002 0.002 0.004 iso= 0.003 + J[15,21](SD/FC) 0.006 0.003 -0.009 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,21](Total) 0.050 -0.061 -0.107 iso= -0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8146 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.9311 3.4335 1.9996 + -3.2798 -7.6317 -0.3402 + 9.4156 3.1875 -3.7796 +Paramagnetic contribution to J (Hz): + -3.1366 -2.9168 -0.8224 + 3.2224 6.6599 -0.0334 + -7.8601 -3.2830 3.4767 +Fermi-contact contribution to J (Hz): + -12.1373 0.0000 0.0000 + 0.0000 -12.1373 0.0000 + 0.0000 0.0000 -12.1373 +Spin-dipolar contribution to J (Hz): + 0.5171 0.5334 -0.4070 + -0.0543 0.2699 -0.6432 + 0.5492 -0.3280 0.4411 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.0098 -1.5783 -0.6905 + -1.5783 1.6088 3.1697 + -0.6905 3.1697 -0.5989 + +Total spin-spin coupling tensor J (Hz): + -10.8355 -0.5281 0.0797 + -1.6900 -11.2305 2.1529 + 1.4142 2.7461 -12.5979 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -6.096 7.786 -8.171 iso= -2.160 + J[16,17](PSO) 4.824 -5.318 7.494 iso= 2.333 + J[16,17](FC) -12.137 -12.137 -12.137 iso= -12.137 + J[16,17](SD) -0.202 0.558 0.872 iso= 0.409 + J[16,17](SD/FC) 4.383 -1.472 -2.911 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) -9.228 -10.583 -14.853 iso= -11.555 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9840 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6376 1.6779 -0.5978 + -0.1351 0.5880 -0.7666 + 0.2221 0.9403 -0.7569 +Paramagnetic contribution to J (Hz): + 0.6104 -1.6155 0.5910 + 0.1915 -0.5191 0.7734 + -0.2324 -0.9395 0.6969 +Fermi-contact contribution to J (Hz): + -0.0388 0.0000 0.0000 + 0.0000 -0.0388 0.0000 + 0.0000 0.0000 -0.0388 +Spin-dipolar contribution to J (Hz): + 0.0041 -0.0011 0.0005 + -0.0014 0.0027 0.0001 + 0.0010 -0.0007 0.0011 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0068 0.0061 -0.0050 + 0.0061 0.0012 -0.0007 + -0.0050 -0.0007 0.0056 + +Total spin-spin coupling tensor J (Hz): + -0.0688 0.0674 -0.0112 + 0.0610 0.0340 0.0061 + -0.0144 -0.0007 -0.0921 + + Diagonalized JT*J matrix: + + J[17,22](DSO) 0.848 -0.537 -1.118 iso= -0.269 + J[17,22](PSO) -0.761 0.498 1.052 iso= 0.263 + J[17,22](FC) -0.039 -0.039 -0.039 iso= -0.039 + J[17,22](SD) 0.002 0.002 0.004 iso= 0.003 + J[17,22](SD/FC) 0.006 0.003 -0.008 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,22](Total) 0.056 -0.073 -0.109 iso= -0.042 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7884 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.9496 0.2026 -0.0093 + -0.5791 -7.5237 1.9747 + -4.0954 -7.7408 7.4287 +Paramagnetic contribution to J (Hz): + 4.7826 0.1466 -0.4818 + 0.8347 6.7976 -2.2041 + 3.5469 6.8874 -5.0190 +Fermi-contact contribution to J (Hz): + -14.7771 0.0000 0.0000 + 0.0000 -14.7771 0.0000 + 0.0000 0.0000 -14.7771 +Spin-dipolar contribution to J (Hz): + 0.0453 0.4662 0.2399 + 0.4437 0.6820 0.4568 + -0.2838 -0.3171 0.6954 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.3168 -3.0878 -0.0152 + -3.0878 -0.8009 -0.3867 + -0.0152 -0.3867 -1.5158 + +Total spin-spin coupling tensor J (Hz): + -13.5819 -2.2725 -0.2665 + -2.3885 -15.6220 -0.1594 + -0.8475 -1.5572 -13.1876 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -6.253 8.240 -8.032 iso= -2.015 + J[18,19](PSO) 4.939 -5.657 7.279 iso= 2.187 + J[18,19](FC) -14.777 -14.777 -14.777 iso= -14.777 + J[18,19](SD) -0.181 0.686 0.918 iso= 0.474 + J[18,19](SD/FC) 4.214 -1.434 -2.780 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) -12.058 -12.941 -17.392 iso= -14.131 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8127 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.5999 9.7959 -7.9765 + 2.4738 -4.2201 -1.6369 + -0.4879 -0.2147 -5.3479 +Paramagnetic contribution to J (Hz): + -1.0871 -8.2168 7.0167 + -1.5408 3.9103 0.8825 + -0.0310 -0.5350 4.6773 +Fermi-contact contribution to J (Hz): + -12.5650 0.0000 0.0000 + 0.0000 -12.5650 0.0000 + 0.0000 0.0000 -12.5650 +Spin-dipolar contribution to J (Hz): + 0.6092 0.3359 -0.2575 + -0.3223 0.2249 -0.6162 + 0.6497 -0.3653 0.3761 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.4799 -0.5848 -1.1027 + -0.5848 1.5441 3.3466 + -1.1027 3.3466 -0.0639 + +Total spin-spin coupling tensor J (Hz): + -11.9229 1.3302 -2.3201 + 0.0260 -11.1058 1.9760 + -0.9720 2.2316 -12.9234 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -6.100 7.413 -8.282 iso= -2.323 + J[18,20](PSO) 4.822 -4.962 7.640 iso= 2.500 + J[18,20](FC) -12.565 -12.565 -12.565 iso= -12.565 + J[18,20](SD) -0.211 0.550 0.871 iso= 0.403 + J[18,20](SD/FC) 4.401 -1.506 -2.894 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) -9.652 -11.070 -15.229 iso= -11.984 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8684 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8775 -1.0732 0.7091 + 1.1276 -0.8059 0.1195 + 0.0004 0.0333 -0.2204 +Paramagnetic contribution to J (Hz): + -0.7579 1.0577 -0.7060 + -1.1241 0.7618 -0.1142 + 0.0096 -0.0318 0.1829 +Fermi-contact contribution to J (Hz): + -0.0021 0.0000 0.0000 + 0.0000 -0.0021 0.0000 + 0.0000 0.0000 -0.0021 +Spin-dipolar contribution to J (Hz): + 0.0112 -0.0008 -0.0037 + -0.0000 0.0036 0.0016 + 0.0030 -0.0016 0.0054 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0661 0.0030 0.0213 + 0.0030 -0.0404 0.0012 + 0.0213 0.0012 -0.0256 + +Total spin-spin coupling tensor J (Hz): + 0.1948 -0.0133 0.0206 + 0.0064 -0.0830 0.0081 + 0.0343 0.0011 -0.0599 + + Diagonalized JT*J matrix: + + J[18,23](DSO) -0.244 -0.799 0.894 iso= -0.050 + J[18,23](PSO) 0.207 0.754 -0.774 iso= 0.062 + J[18,23](FC) -0.002 -0.002 -0.002 iso= -0.002 + J[18,23](SD) 0.005 0.004 0.011 iso= 0.007 + J[18,23](SD/FC) -0.027 -0.039 0.067 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,23](Total) -0.061 -0.083 0.195 iso= 0.017 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8069 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9171 5.6954 12.1586 + 1.2858 -5.3734 1.7201 + 2.5624 2.0107 -0.6700 +Paramagnetic contribution to J (Hz): + 1.7539 -4.8770 -10.3843 + -0.8990 4.4453 -0.9266 + -1.3841 -1.0656 1.3188 +Fermi-contact contribution to J (Hz): + -12.2092 0.0000 0.0000 + 0.0000 -12.2092 0.0000 + 0.0000 0.0000 -12.2092 +Spin-dipolar contribution to J (Hz): + 0.7363 0.1109 0.3703 + -0.2102 -0.0826 0.3967 + -0.6592 0.2871 0.5886 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.0025 -0.0908 0.8368 + -0.0908 3.5236 -2.0436 + 0.8368 -2.0436 -1.5213 + +Total spin-spin coupling tensor J (Hz): + -12.6386 0.8385 2.9814 + 0.0858 -9.6963 -0.8534 + 1.3560 -0.8114 -12.4930 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -6.141 7.600 -8.419 iso= -2.320 + J[19,20](PSO) 4.846 -5.083 7.755 iso= 2.506 + J[19,20](FC) -12.209 -12.209 -12.209 iso= -12.209 + J[19,20](SD) -0.215 0.582 0.875 iso= 0.414 + J[19,20](SD/FC) 4.262 -1.370 -2.892 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) -9.457 -10.480 -14.890 iso= -11.609 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7883 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -8.0476 0.1533 6.6192 + 0.3806 -5.9639 -2.0630 + -3.7123 0.7174 8.3044 +Paramagnetic contribution to J (Hz): + 7.3608 -0.3498 -6.0110 + -0.5453 4.6615 1.9105 + 3.6648 -0.8902 -5.7107 +Fermi-contact contribution to J (Hz): + -14.5757 0.0000 0.0000 + 0.0000 -14.5757 0.0000 + 0.0000 0.0000 -14.5757 +Spin-dipolar contribution to J (Hz): + 0.7709 -0.3686 0.3914 + -0.3674 -0.0739 -0.2147 + -0.4415 0.2104 0.6773 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.4509 2.5934 0.1218 + 2.5934 2.9130 -0.0292 + 0.1218 -0.0292 -1.4636 + +Total spin-spin coupling tensor J (Hz): + -15.9425 2.0283 1.1214 + 2.0613 -13.0391 -0.3964 + -0.3672 0.0083 -12.7682 + + Diagonalized JT*J matrix: + + J[21,22](DSO) -6.183 8.450 -7.973 iso= -1.902 + J[21,22](PSO) 4.863 -5.826 7.275 iso= 2.104 + J[21,22](FC) -14.576 -14.576 -14.576 iso= -14.576 + J[21,22](SD) -0.196 0.675 0.895 iso= 0.458 + J[21,22](SD/FC) 4.109 -1.452 -2.659 iso= -0.000 + --------------- --------------- --------------- --------------- + J[21,22](Total) -11.983 -12.729 -17.038 iso= -13.917 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8175 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.8054 -2.1519 -3.3364 + -7.6096 -0.4646 10.9880 + -2.0146 1.9666 -2.0018 +Paramagnetic contribution to J (Hz): + 3.3017 1.3467 2.2961 + 6.3302 1.3089 -9.5289 + 0.9525 -1.0535 2.1903 +Fermi-contact contribution to J (Hz): + -11.8520 0.0000 0.0000 + 0.0000 -11.8520 0.0000 + 0.0000 0.0000 -11.8520 +Spin-dipolar contribution to J (Hz): + 0.0037 0.1588 -0.5077 + -0.3020 0.6816 0.3045 + -0.1981 -0.7469 0.5383 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.0306 0.8877 2.3866 + 0.8877 -1.7171 1.2179 + 2.3866 1.2179 -1.3144 + +Total spin-spin coupling tensor J (Hz): + -9.3214 0.2413 0.8386 + -0.6937 -12.0432 2.9815 + 1.1264 1.3841 -12.4396 + + Diagonalized JT*J matrix: + + J[21,23](DSO) -6.023 7.728 -7.977 iso= -2.091 + J[21,23](PSO) 4.755 -5.282 7.328 iso= 2.267 + J[21,23](FC) -11.852 -11.852 -11.852 iso= -11.852 + J[21,23](SD) -0.194 0.550 0.868 iso= 0.408 + J[21,23](SD/FC) 4.358 -1.417 -2.941 iso= -0.000 + --------------- --------------- --------------- --------------- + J[21,23](Total) -8.956 -10.273 -14.575 iso= -11.268 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8193 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9521 -2.7337 3.1683 + -9.5241 0.5662 -9.2095 + 1.3104 -1.2639 -3.9324 +Paramagnetic contribution to J (Hz): + 2.8063 1.7034 -2.1725 + 7.9305 0.4624 8.0925 + -0.3401 0.6063 3.5763 +Fermi-contact contribution to J (Hz): + -11.7218 0.0000 0.0000 + 0.0000 -11.7218 0.0000 + 0.0000 0.0000 -11.7218 +Spin-dipolar contribution to J (Hz): + 0.1362 0.2427 0.5999 + -0.3682 0.6350 -0.2373 + 0.2374 0.7328 0.4389 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.0980 0.8915 -2.9284 + 0.8915 -1.4896 -1.4414 + -2.9284 -1.4414 -0.6081 + +Total spin-spin coupling tensor J (Hz): + -9.6333 0.1039 -1.3326 + -1.0703 -11.5477 -2.7957 + -1.7206 -1.3662 -12.2471 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -6.037 7.711 -7.992 iso= -2.106 + J[22,23](PSO) 4.770 -5.268 7.343 iso= 2.282 + J[22,23](FC) -11.722 -11.722 -11.722 iso= -11.722 + J[22,23](SD) -0.196 0.543 0.863 iso= 0.403 + J[22,23](SD/FC) 4.365 -1.412 -2.953 iso= 0.000 + --------------- --------------- --------------- --------------- + J[22,23](Total) -8.819 -10.148 -14.461 iso= -11.143 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 14 H 15 H 16 H 17 H 18 H 19 H + 14 H 0.000 0.000 0.027 0.000 -0.802 -1.127 + 15 H 0.000 0.000 -11.539 -13.247 0.000 0.000 + 16 H 0.027 -11.539 0.000 -11.555 0.000 0.000 + 17 H 0.000 -13.247 -11.555 0.000 0.000 0.000 + 18 H -0.802 0.000 0.000 0.000 0.000 -14.131 + 19 H -1.127 0.000 0.000 0.000 -14.131 0.000 + 20 H -0.214 0.000 0.000 0.000 -11.984 -11.609 + 21 H 0.000 -0.039 0.000 0.000 0.000 0.000 + 22 H 0.000 0.000 0.000 -0.042 0.000 0.000 + 23 H 0.000 0.000 0.000 0.000 0.017 0.000 + 20 H 21 H 22 H 23 H + 14 H -0.214 0.000 0.000 0.000 + 15 H 0.000 -0.039 0.000 0.000 + 16 H 0.000 0.000 0.000 0.000 + 17 H 0.000 0.000 -0.042 0.000 + 18 H -11.984 0.000 0.000 0.017 + 19 H -11.609 0.000 0.000 0.000 + 20 H 0.000 0.000 0.000 0.000 + 21 H 0.000 0.000 -13.917 -11.268 + 22 H 0.000 -13.917 0.000 -11.143 + 23 H 0.000 -11.268 -11.143 0.000 + +NMR spin-spin coupling calculation done in 14.3 sec + +Maximum memory used throughout the entire PROP-calculation: 484.5 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + +It goes without saying that in many instances, there are alternative algorithms to achieve similar +results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances +ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also +fully appreciative of our colleagues work. Hence this citation list should not be read as indicating +that the listed papers, which are focused on our own work, are the only ones worth citing. It simply +meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your +own literature research and citing the relevant literature in a scientifically appropriate manner. + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.70019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 2470.062 sec (= 41.168 min) +Startup calculation ... 40.129 sec (= 0.669 min) 1.6 % +SCF iterations ... 1460.971 sec (= 24.350 min) 59.1 % +Property integrals ... 19.513 sec (= 0.325 min) 0.8 % +SCF Response ... 933.119 sec (= 15.552 min) 37.8 % +Property calculations ... 16.329 sec (= 0.272 min) 0.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 41 minutes 10 seconds 714 msec diff --git a/Kaffee/caffeine/output b/Kaffee/caffeine/output new file mode 100644 index 0000000..a2526d8 --- /dev/null +++ b/Kaffee/caffeine/output @@ -0,0 +1,83 @@ +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 : 31.770000 ppm + User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 24 + +Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... 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 3 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 21, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 22, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 23, diagonalizing spin Hamiltonian of size 2 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.7700 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 14 7.73 1.00 + 15 4.15 9.00 + 18 4.52 9.00 + 21 4.01 9.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 188.1000 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 163.66 1.00 + 3 166.66 1.00 + 4 122.03 1.00 + 5 162.23 1.00 + 7 150.50 1.00 + 9 40.09 1.00 + 12 45.23 1.00 + 13 37.17 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 7, ref value 108.6781 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 38.11 2.00 + 2 0.00 2.00 + 6 36.35 2.00 + 8 113.13 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value -14.4645 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 -0.00 5.00 + 11 27.30 5.00 + +----------------------------------------------------- +Total time ... 0.030 sec (= 0.001 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +