From e88d079a95a6761dc0687b8c4367435290fde63f Mon Sep 17 00:00:00 2001 From: kilian Date: Mon, 4 May 2026 11:13:04 +0200 Subject: [PATCH] Dateien nach "Kaffee/3-methylxanthine" hochladen --- Kaffee/3-methylxanthine/orca.nmrspec | 11 + Kaffee/3-methylxanthine/orca_nmr.out | 2737 ++++++++ Kaffee/3-methylxanthine/orca_opt.out | 9333 +++++++++++++++++++++++++ Kaffee/3-methylxanthine/orca_sscc.out | 2474 +++++++ Kaffee/3-methylxanthine/output | 77 + 5 files changed, 14632 insertions(+) create mode 100644 Kaffee/3-methylxanthine/orca.nmrspec create mode 100644 Kaffee/3-methylxanthine/orca_nmr.out create mode 100644 Kaffee/3-methylxanthine/orca_opt.out create mode 100644 Kaffee/3-methylxanthine/orca_sscc.out create mode 100644 Kaffee/3-methylxanthine/output diff --git a/Kaffee/3-methylxanthine/orca.nmrspec b/Kaffee/3-methylxanthine/orca.nmrspec new file mode 100644 index 0000000..e65800d --- /dev/null +++ b/Kaffee/3-methylxanthine/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.77 +NMRREF[6] 188.10 +NMREquiv +1 {12 15 16} end +end #end equiv nucl block +END #essential end of input diff --git a/Kaffee/3-methylxanthine/orca_nmr.out b/Kaffee/3-methylxanthine/orca_nmr.out new file mode 100644 index 0000000..7267f27 --- /dev/null +++ b/Kaffee/3-methylxanthine/orca_nmr.out @@ -0,0 +1,2737 @@ + + ***************** + * 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: Mon Apr 20 10:30:47 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 9358 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/3-methylxanthine + *********************************** + + + +*************************************** +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 1.497562 0.608209 -0.119171 + C 1.705370 -0.778038 -0.227915 + N 0.545925 -1.562522 -0.130569 + C 0.308976 1.347750 0.085644 + C -0.803521 0.432361 0.176084 + C -0.675675 -0.954712 0.073567 + N -2.154986 0.646215 0.361987 + C -2.751558 -0.581191 0.361583 + N -1.882911 -1.578290 0.189173 + C 0.671798 -3.011309 -0.214505 + O 2.816270 -1.261036 -0.398091 + O 0.294848 2.572700 0.163682 + H 1.027793 -3.437141 0.746610 + H 2.356349 1.160745 -0.195621 + H -3.833974 -0.706592 0.492659 + H 1.407886 -3.266588 -0.998496 + H -0.322247 -3.430646 -0.450390 + H -2.591718 1.562190 0.476217 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.829982 1.149348 -0.225201 + 1 C 6.0000 0 12.011 3.222682 -1.470279 -0.430697 + 2 N 7.0000 0 14.007 1.031649 -2.952739 -0.246740 + 3 C 6.0000 0 12.011 0.583880 2.546878 0.161844 + 4 C 6.0000 0 12.011 -1.518435 0.817044 0.332751 + 5 C 6.0000 0 12.011 -1.276841 -1.804144 0.139021 + 6 N 7.0000 0 14.007 -4.072333 1.221169 0.684056 + 7 C 6.0000 0 12.011 -5.199691 -1.098292 0.683293 + 8 N 7.0000 0 14.007 -3.558186 -2.982536 0.357485 + 9 C 6.0000 0 12.011 1.269514 -5.690549 -0.405356 + 10 O 8.0000 0 15.999 5.321979 -2.383013 -0.752283 + 11 O 8.0000 0 15.999 0.557182 4.861698 0.309314 + 12 H 1.0000 0 1.008 1.942247 -6.495255 1.410888 + 13 H 1.0000 0 1.008 4.452854 2.193490 -0.369670 + 14 H 1.0000 0 1.008 -7.245161 -1.335265 0.930991 + 15 H 1.0000 0 1.008 2.660519 -6.172957 -1.886884 + 16 H 1.0000 0 1.008 -0.608959 -6.482981 -0.851114 + 17 H 1.0000 0 1.008 -4.897637 2.952111 0.899920 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405948138236 0.00000000 0.00000000 + N 2 1 0 1.403283327770 115.06919585 0.00000000 + C 1 2 3 1.414781521756 130.59982668 0.67187335 + C 4 1 2 1.443525541835 108.96899606 359.66857376 + C 3 2 1 1.379641642817 119.70717895 359.25133583 + N 5 4 1 1.380851586866 131.64436313 180.41099547 + C 7 5 4 1.364706489776 106.76879406 179.71066981 + N 8 7 5 1.333596353666 112.81498111 0.03279871 + C 3 2 1 1.456665038914 118.72573073 180.81551614 + O 2 1 3 1.223252119957 122.29682199 179.83083348 + O 4 1 2 1.227514575200 122.71803717 179.72365663 + H 10 3 2 1.109868179323 111.06463150 78.49625914 + H 1 2 3 1.024038937329 113.72053818 180.15991862 + H 8 7 5 1.097511150573 122.26658343 179.95769102 + H 10 3 2 1.105275893009 109.15564386 319.30329827 + H 10 3 2 1.104359866538 108.19093170 198.26752718 + H 7 5 4 1.021172626616 124.92837766 359.62128417 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.656856939762 0.00000000 0.00000000 + N 2 1 0 2.651821177783 115.06919585 0.00000000 + C 1 2 3 2.673549615451 130.59982668 0.67187335 + C 4 1 2 2.727867941388 108.96899606 359.66857376 + C 3 2 1 2.607144867878 119.70717895 359.25133583 + N 5 4 1 2.609431330767 131.64436313 180.41099547 + C 7 5 4 2.578921518861 106.76879406 179.71066981 + N 8 7 5 2.520131881624 112.81498111 0.03279871 + C 3 2 1 2.752697992405 118.72573073 180.81551614 + O 2 1 3 2.311611499458 122.29682199 179.83083348 + O 4 1 2 2.319666372524 122.71803717 179.72365663 + H 10 3 2 2.097346903674 111.06463150 78.49625914 + H 1 2 3 1.935153142023 113.72053818 180.15991862 + H 8 7 5 2.073995503509 122.26658343 179.95769102 + H 10 3 2 2.088668740212 109.15564386 319.30329827 + H 10 3 2 2.086937701050 108.19093170 198.26752718 + H 7 5 4 1.929736599761 124.92837766 359.62128417 + +--------------------- +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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 ... 18 +Number of basis functions ... 1062 +Number of shells ... 306 +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 ... 4788 + # of shells in Aux-J ... 1068 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4788 + # of shells in Aux-JK ... 1068 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4788 + # of shells in Aux-C ... 1068 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 306 + => 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 ... 46971 +Shell pairs after pre-screening ... 36042 +Total number of primitive shell pairs ... 118941 +Primitive shell pairs kept ... 66056 + la=0 lb=0: 2990 shell pairs + la=1 lb=0: 7936 shell pairs + la=1 lb=1: 5276 shell pairs + la=2 lb=0: 4074 shell pairs + la=2 lb=1: 5365 shell pairs + la=2 lb=2: 1409 shell pairs + la=3 lb=0: 1987 shell pairs + la=3 lb=1: 2590 shell pairs + la=3 lb=2: 1337 shell pairs + la=3 lb=3: 338 shell pairs + la=4 lb=0: 811 shell pairs + la=4 lb=1: 1050 shell pairs + la=4 lb=2: 550 shell pairs + la=4 lb=3: 267 shell pairs + la=4 lb=4: 62 shell pairs + +Checking whether 4 symmetric matrices of dimension 1062 fit in memory +:Max Core in MB = 4096.00 + MB in use = 54.10 + MB left = 4041.90 + MB needed = 17.23 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.9 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.8 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.9 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.115557140856 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.177e-05 +Time for diagonalization ... 0.405 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.164 sec +Total time needed ... 0.798 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 ... 95859 +Total number of batches ... 1507 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5326 +Grids setup in 1.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 14.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 367.0 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 .... 4788 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 1062 + Nuclear Repulsion ENuc .... 699.1155571409 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 ( 4.1 sec) +Making the grid ... done ( 0.5 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 3.5 sec) + promolecular density results + # of electrons = 85.998296672 + EX = -74.971043197 + EC = -2.928123126 + EX+EC = -77.899166323 +Transforming the Hamiltonian ... done ( 0.2 sec) +Diagonalizing the Hamiltonian ... done ( 0.4 sec) +Back transforming the eigenvectors ... done ( 0.2 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 9.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 10.6 sec +Maximum memory used throughout the entire GUESS-calculation: 221.3 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 -601.7943249428533363 0.00e+00 4.65e-04 4.94e-02 3.01e-01 0.700 63.5 + 2 -601.9630224674638157 -1.69e-01 3.07e-04 3.78e-02 8.50e-02 0.700 58.0 + ***Turning on AO-DIIS*** + 3 -602.0085068127116301 -4.55e-02 1.90e-04 2.02e-02 3.45e-02 0.700 55.1 + 4 -602.0432975083419933 -3.48e-02 4.28e-04 4.80e-02 2.14e-02 0.000 53.6 + 5 -602.1243326940020779 -8.10e-02 6.98e-05 4.63e-03 8.37e-03 0.000 53.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -602.1251318917977642 -7.99e-04 3.54e-05 2.78e-03 3.28e-03 50.3 + *** Restarting incremental Fock matrix formation *** + 7 -602.1252045611636277 -7.27e-05 3.15e-05 2.32e-03 4.74e-04 59.0 + 8 -602.1251537169414405 5.08e-05 9.14e-06 8.45e-04 2.00e-03 47.0 + 9 -602.1252203721958267 -6.67e-05 6.54e-06 4.95e-04 2.11e-04 45.8 + 10 -602.1252138748707239 6.50e-06 2.88e-06 2.65e-04 4.99e-04 45.8 + 11 -602.1252219065208919 -8.03e-06 1.86e-06 1.26e-04 5.62e-05 44.1 + 12 -602.1252216311722805 2.75e-07 8.37e-07 7.04e-05 1.29e-04 42.8 + 13 -602.1252220075423338 -3.76e-07 6.46e-07 4.12e-05 2.16e-05 42.5 + 14 -602.1252218113966137 1.96e-07 3.42e-07 2.88e-05 4.09e-05 41.2 + 15 -602.1252220304902494 -2.19e-07 2.84e-07 3.13e-05 3.05e-06 39.9 + 16 -602.1252222679240731 -2.37e-07 2.00e-07 2.15e-05 6.95e-06 38.5 + 17 -602.1252220663886874 2.02e-07 3.50e-07 4.05e-05 2.39e-06 38.4 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -602.12522182715725 Eh -16384.66027 eV + +Components: +Nuclear Repulsion : 699.11555714085557 Eh 19023.90147 eV +Electronic Energy : -1301.24077896801282 Eh -35408.56173 eV +One Electron Energy: -2205.42463349039508 Eh -60012.65526 eV +Two Electron Energy: 904.18385452238238 Eh 24604.09353 eV + +Virial components: +Potential Energy : -1201.69058138054879 Eh -32699.66314 eV +Kinetic Energy : 599.56535955339166 Eh 16315.00287 eV +Virial Ratio : 2.00426952997363 + +DFT components: +N(Alpha) : 43.000044475814 electrons +N(Beta) : 43.000044475814 electrons +N(Total) : 86.000088951627 electrons +E(X) : -76.888315504039 Eh +E(C) : -2.941349389899 Eh +E(XC) : -79.829664893938 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.0154e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0463e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.4973e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2807e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3895e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.2135e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.868233 -513.4307 + 1 2.0000 -18.865015 -513.3432 + 2 2.0000 -14.192727 -386.2037 + 3 2.0000 -14.172769 -385.6606 + 4 2.0000 -14.159926 -385.3112 + 5 2.0000 -14.120218 -384.2307 + 6 2.0000 -10.132183 -275.7107 + 7 2.0000 -10.111768 -275.1552 + 8 2.0000 -10.083684 -274.3910 + 9 2.0000 -10.078867 -274.2599 + 10 2.0000 -10.044640 -273.3286 + 11 2.0000 -10.038370 -273.1579 + 12 2.0000 -1.007566 -27.4173 + 13 2.0000 -0.984094 -26.7786 + 14 2.0000 -0.974906 -26.5285 + 15 2.0000 -0.913969 -24.8704 + 16 2.0000 -0.871461 -23.7137 + 17 2.0000 -0.841237 -22.8912 + 18 2.0000 -0.734780 -19.9944 + 19 2.0000 -0.677306 -18.4304 + 20 2.0000 -0.637404 -17.3446 + 21 2.0000 -0.612601 -16.6697 + 22 2.0000 -0.591208 -16.0876 + 23 2.0000 -0.553703 -15.0670 + 24 2.0000 -0.521200 -14.1826 + 25 2.0000 -0.482380 -13.1262 + 26 2.0000 -0.460720 -12.5368 + 27 2.0000 -0.457574 -12.4512 + 28 2.0000 -0.424333 -11.5467 + 29 2.0000 -0.421365 -11.4659 + 30 2.0000 -0.418919 -11.3994 + 31 2.0000 -0.398223 -10.8362 + 32 2.0000 -0.396595 -10.7919 + 33 2.0000 -0.385160 -10.4807 + 34 2.0000 -0.369053 -10.0425 + 35 2.0000 -0.356982 -9.7140 + 36 2.0000 -0.312472 -8.5028 + 37 2.0000 -0.280404 -7.6302 + 38 2.0000 -0.270341 -7.3564 + 39 2.0000 -0.258801 -7.0423 + 40 2.0000 -0.257680 -7.0118 + 41 2.0000 -0.232655 -6.3309 + 42 2.0000 -0.208567 -5.6754 + 43 0.0000 -0.076190 -2.0732 + 44 0.0000 -0.024799 -0.6748 + 45 0.0000 -0.022935 -0.6241 + 46 0.0000 -0.017293 -0.4706 + 47 0.0000 -0.002043 -0.0556 + 48 0.0000 0.009506 0.2587 + 49 0.0000 0.016480 0.4484 + 50 0.0000 0.030923 0.8415 + 51 0.0000 0.031213 0.8493 + 52 0.0000 0.044626 1.2143 + 53 0.0000 0.053186 1.4473 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.368935 + 1 C : 0.613330 + 2 N : -0.293462 + 3 C : 0.473139 + 4 C : -0.056781 + 5 C : 0.325902 + 6 N : -0.246147 + 7 C : 0.192449 + 8 N : -0.416246 + 9 C : -0.219230 + 10 O : -0.473762 + 11 O : -0.483249 + 12 H : 0.126409 + 13 H : 0.218650 + 14 H : 0.117132 + 15 H : 0.130309 + 16 H : 0.109749 + 17 H : 0.250741 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.510085 s : 3.510085 + pz : 1.551999 p : 3.772926 + px : 1.146372 + py : 1.074555 + dz2 : 0.007450 d : 0.079233 + dxz : 0.009757 + dyz : 0.013745 + dx2y2 : 0.014329 + dxy : 0.033952 + f0 : 0.001068 f : 0.006155 + f+1 : 0.000887 + f-1 : 0.000948 + f+2 : 0.000582 + f-2 : 0.000465 + f+3 : 0.001128 + f-3 : 0.001078 + g0 : 0.000021 g : 0.000535 + g+1 : 0.000019 + g-1 : 0.000033 + g+2 : 0.000038 + g-2 : 0.000040 + g+3 : 0.000010 + g-3 : 0.000075 + g+4 : 0.000151 + g-4 : 0.000150 + + 1 C s : 3.013081 s : 3.013081 + pz : 0.823214 p : 2.170895 + px : 0.690349 + py : 0.657332 + dz2 : 0.013412 d : 0.186226 + dxz : 0.057011 + dyz : 0.037017 + dx2y2 : 0.039260 + dxy : 0.039527 + f0 : 0.002088 f : 0.014970 + f+1 : 0.001000 + f-1 : 0.000582 + f+2 : 0.002317 + f-2 : 0.002285 + f+3 : 0.005125 + f-3 : 0.001573 + g0 : 0.000064 g : 0.001498 + g+1 : 0.000163 + g-1 : 0.000108 + g+2 : 0.000098 + g-2 : 0.000098 + g+3 : 0.000047 + g-3 : 0.000196 + g+4 : 0.000393 + g-4 : 0.000329 + + 2 N s : 3.548954 s : 3.548954 + pz : 1.515823 p : 3.616645 + px : 1.026393 + py : 1.074429 + dz2 : 0.008335 d : 0.118952 + dxz : 0.020860 + dyz : 0.022578 + dx2y2 : 0.037327 + dxy : 0.029852 + f0 : 0.001299 f : 0.008270 + f+1 : 0.000988 + f-1 : 0.000830 + f+2 : 0.000717 + f-2 : 0.000741 + f+3 : 0.002047 + f-3 : 0.001649 + g0 : 0.000030 g : 0.000640 + g+1 : 0.000042 + g-1 : 0.000041 + g+2 : 0.000038 + g-2 : 0.000051 + g+3 : 0.000012 + g-3 : 0.000093 + g+4 : 0.000162 + g-4 : 0.000171 + + 3 C s : 3.082183 s : 3.082183 + pz : 0.803572 p : 2.265073 + px : 0.754208 + py : 0.707293 + dz2 : 0.012018 d : 0.165148 + dxz : 0.023732 + dyz : 0.053753 + dx2y2 : 0.038308 + dxy : 0.037337 + f0 : 0.001811 f : 0.013107 + f+1 : 0.000758 + f-1 : 0.000932 + f+2 : 0.002063 + f-2 : 0.001593 + f+3 : 0.004294 + f-3 : 0.001656 + g0 : 0.000048 g : 0.001350 + g+1 : 0.000056 + g-1 : 0.000177 + g+2 : 0.000078 + g-2 : 0.000090 + g+3 : 0.000020 + g-3 : 0.000196 + g+4 : 0.000302 + g-4 : 0.000383 + + 4 C s : 3.311352 s : 3.311352 + pz : 1.100093 p : 2.655752 + px : 0.698785 + py : 0.856874 + dz2 : 0.006703 d : 0.075223 + dxz : 0.039904 + dyz : 0.021742 + dx2y2 : -0.000713 + dxy : 0.007587 + f0 : 0.002258 f : 0.013635 + f+1 : 0.001254 + f-1 : 0.001053 + f+2 : 0.001987 + f-2 : 0.000806 + f+3 : 0.002873 + f-3 : 0.003402 + g0 : 0.000039 g : 0.000820 + g+1 : 0.000078 + g-1 : 0.000050 + g+2 : 0.000066 + g-2 : 0.000038 + g+3 : 0.000064 + g-3 : 0.000091 + g+4 : 0.000190 + g-4 : 0.000203 + + 5 C s : 3.136021 s : 3.136021 + pz : 0.938199 p : 2.406912 + px : 0.709669 + py : 0.759044 + dz2 : 0.006798 d : 0.115236 + dxz : 0.044335 + dyz : 0.028916 + dx2y2 : -0.001263 + dxy : 0.036450 + f0 : 0.002289 f : 0.014911 + f+1 : 0.001104 + f-1 : 0.000879 + f+2 : 0.002058 + f-2 : 0.001485 + f+3 : 0.005536 + f-3 : 0.001561 + g0 : 0.000048 g : 0.001018 + g+1 : 0.000110 + g-1 : 0.000072 + g+2 : 0.000074 + g-2 : 0.000055 + g+3 : 0.000022 + g-3 : 0.000153 + g+4 : 0.000269 + g-4 : 0.000216 + + 6 N s : 3.436093 s : 3.436093 + pz : 1.468730 p : 3.713879 + px : 1.105897 + py : 1.139252 + dz2 : 0.006449 d : 0.087562 + dxz : 0.027514 + dyz : 0.009966 + dx2y2 : 0.022274 + dxy : 0.021359 + f0 : 0.001140 f : 0.007951 + f+1 : 0.001060 + f-1 : 0.001094 + f+2 : 0.000995 + f-2 : 0.000567 + f+3 : 0.001293 + f-3 : 0.001802 + g0 : 0.000027 g : 0.000662 + g+1 : 0.000047 + g-1 : 0.000039 + g+2 : 0.000051 + g-2 : 0.000041 + g+3 : 0.000081 + g-3 : 0.000013 + g+4 : 0.000156 + g-4 : 0.000207 + + 7 C s : 3.085882 s : 3.085882 + pz : 0.931783 p : 2.585533 + px : 0.957451 + py : 0.696299 + dz2 : 0.004063 d : 0.124432 + dxz : 0.014902 + dyz : 0.039561 + dx2y2 : 0.055243 + dxy : 0.010663 + f0 : 0.001805 f : 0.010825 + f+1 : 0.001135 + f-1 : 0.000321 + f+2 : 0.000612 + f-2 : 0.002253 + f+3 : 0.001363 + f-3 : 0.003335 + g0 : 0.000031 g : 0.000880 + g+1 : 0.000052 + g-1 : 0.000106 + g+2 : 0.000053 + g-2 : 0.000065 + g+3 : 0.000106 + g-3 : 0.000033 + g+4 : 0.000211 + g-4 : 0.000222 + + 8 N s : 3.651755 s : 3.651755 + pz : 1.209792 p : 3.683455 + px : 1.039661 + py : 1.434003 + dz2 : 0.008951 d : 0.072458 + dxz : 0.015229 + dyz : 0.014063 + dx2y2 : 0.011480 + dxy : 0.022734 + f0 : 0.001012 f : 0.008005 + f+1 : 0.000960 + f-1 : 0.000683 + f+2 : 0.000318 + f-2 : 0.001274 + f+3 : 0.001834 + f-3 : 0.001925 + g0 : 0.000038 g : 0.000572 + g+1 : 0.000040 + g-1 : 0.000053 + g+2 : 0.000019 + g-2 : 0.000068 + g+3 : 0.000038 + g-3 : 0.000056 + g+4 : 0.000127 + g-4 : 0.000131 + + 9 C s : 3.236998 s : 3.236998 + pz : 1.058101 p : 2.879502 + px : 1.042614 + py : 0.778788 + dz2 : 0.015453 d : 0.096098 + dxz : 0.016618 + dyz : 0.028056 + dx2y2 : 0.021533 + dxy : 0.014437 + f0 : 0.000858 f : 0.006150 + f+1 : 0.000332 + f-1 : 0.000847 + f+2 : 0.001508 + f-2 : 0.000497 + f+3 : 0.001336 + f-3 : 0.000772 + g0 : 0.000042 g : 0.000482 + g+1 : 0.000043 + g-1 : 0.000070 + g+2 : 0.000071 + g-2 : 0.000035 + g+3 : 0.000014 + g-3 : 0.000057 + g+4 : 0.000063 + g-4 : 0.000087 + + 10 O s : 3.774241 s : 3.774241 + pz : 1.476880 p : 4.650752 + px : 1.448863 + py : 1.725009 + dz2 : 0.005409 d : 0.043988 + dxz : 0.012581 + dyz : 0.002853 + dx2y2 : 0.011402 + dxy : 0.011744 + f0 : 0.000431 f : 0.004403 + f+1 : 0.000678 + f-1 : 0.000171 + f+2 : 0.000427 + f-2 : 0.000470 + f+3 : 0.000924 + f-3 : 0.001302 + g0 : 0.000029 g : 0.000377 + g+1 : 0.000053 + g-1 : 0.000011 + g+2 : 0.000031 + g-2 : 0.000035 + g+3 : 0.000012 + g-3 : 0.000049 + g+4 : 0.000060 + g-4 : 0.000097 + + 11 O s : 3.787938 s : 3.787938 + pz : 1.457801 p : 4.646904 + px : 1.807782 + py : 1.381321 + dz2 : 0.005429 d : 0.043836 + dxz : 0.000400 + dyz : 0.014413 + dx2y2 : 0.014835 + dxy : 0.008759 + f0 : 0.000411 f : 0.004209 + f+1 : 0.000050 + f-1 : 0.000775 + f+2 : 0.000768 + f-2 : 0.000033 + f+3 : 0.000824 + f-3 : 0.001347 + g0 : 0.000026 g : 0.000362 + g+1 : 0.000000 + g-1 : 0.000063 + g+2 : 0.000056 + g-2 : 0.000009 + g+3 : 0.000002 + g-3 : 0.000049 + g+4 : 0.000097 + g-4 : 0.000060 + + 12 H s : 0.830818 s : 0.830818 + pz : 0.013116 p : 0.037834 + px : 0.015236 + py : 0.009483 + dz2 : 0.001434 d : 0.004850 + dxz : 0.001331 + dyz : 0.001088 + dx2y2 : 0.000651 + dxy : 0.000347 + f0 : 0.000009 f : 0.000089 + f+1 : 0.000025 + f-1 : 0.000035 + f+2 : 0.000003 + f-2 : 0.000015 + f+3 : 0.000001 + f-3 : 0.000001 + + 13 H s : 0.714077 s : 0.714077 + pz : 0.025243 p : 0.060608 + px : 0.020373 + py : 0.014992 + dz2 : 0.000461 d : 0.006498 + dxz : 0.001926 + dyz : 0.000872 + dx2y2 : 0.001829 + dxy : 0.001410 + f0 : 0.000011 f : 0.000167 + f+1 : 0.000040 + f-1 : 0.000016 + f+2 : 0.000003 + f-2 : 0.000014 + f+3 : 0.000006 + f-3 : 0.000077 + + 14 H s : 0.836782 s : 0.836782 + pz : 0.015984 p : 0.041596 + px : 0.019255 + py : 0.006357 + dz2 : 0.000595 d : 0.004412 + dxz : 0.001180 + dyz : 0.000073 + dx2y2 : 0.001352 + dxy : 0.001212 + f0 : 0.000002 f : 0.000078 + f+1 : 0.000028 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000000 + f+3 : 0.000046 + f-3 : 0.000000 + + 15 H s : 0.823714 s : 0.823714 + pz : 0.013431 p : 0.040716 + px : 0.016985 + py : 0.010301 + dz2 : 0.001487 d : 0.005168 + dxz : 0.001119 + dyz : 0.000736 + dx2y2 : 0.000883 + dxy : 0.000943 + f0 : 0.000005 f : 0.000092 + f+1 : 0.000032 + f-1 : 0.000004 + f+2 : 0.000026 + f-2 : 0.000017 + f+3 : 0.000004 + f-3 : 0.000005 + + 16 H s : 0.842192 s : 0.842192 + pz : 0.014769 p : 0.042561 + px : 0.016469 + py : 0.011323 + dz2 : 0.000624 d : 0.005405 + dxz : 0.001579 + dyz : 0.000272 + dx2y2 : 0.001354 + dxy : 0.001577 + f0 : 0.000008 f : 0.000093 + f+1 : 0.000018 + f-1 : 0.000003 + f+2 : 0.000008 + f-2 : 0.000007 + f+3 : 0.000007 + f-3 : 0.000042 + + 17 H s : 0.683152 s : 0.683152 + pz : 0.026011 p : 0.060216 + px : 0.014097 + py : 0.020108 + dz2 : 0.000554 d : 0.005739 + dxz : 0.000446 + dyz : 0.001944 + dx2y2 : 0.001486 + dxy : 0.001310 + f0 : 0.000013 f : 0.000152 + f+1 : 0.000010 + f-1 : 0.000045 + f+2 : 0.000006 + f-2 : 0.000008 + f+3 : 0.000074 + f-3 : -0.000003 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.441485 + 1 C : -0.573255 + 2 N : 0.219254 + 3 C : -0.516156 + 4 C : -0.125243 + 5 C : -0.280697 + 6 N : 0.443631 + 7 C : -0.078869 + 8 N : 0.229639 + 9 C : 0.225985 + 10 O : 0.245676 + 11 O : 0.229200 + 12 H : -0.044215 + 13 H : -0.131666 + 14 H : -0.064126 + 15 H : -0.048551 + 16 H : -0.052939 + 17 H : -0.119155 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.688377 s : 2.688377 + pz : 1.212089 p : 3.423299 + px : 1.109444 + py : 1.101766 + dz2 : 0.044900 d : 0.408699 + dxz : 0.035956 + dyz : 0.059212 + dx2y2 : 0.123965 + dxy : 0.144666 + f0 : 0.002921 f : 0.035738 + f+1 : 0.003218 + f-1 : 0.003450 + f+2 : 0.004177 + f-2 : 0.003229 + f+3 : 0.011337 + f-3 : 0.007407 + g0 : 0.000145 g : 0.002403 + g+1 : 0.000172 + g-1 : 0.000274 + g+2 : 0.000266 + g-2 : 0.000375 + g+3 : 0.000111 + g-3 : 0.000221 + g+4 : 0.000398 + g-4 : 0.000440 + + 1 C s : 2.531275 s : 2.531275 + pz : 0.742748 p : 2.603761 + px : 0.975484 + py : 0.885529 + dz2 : 0.102765 d : 1.231388 + dxz : 0.218158 + dyz : 0.161285 + dx2y2 : 0.377002 + dxy : 0.372179 + f0 : 0.009932 f : 0.192112 + f+1 : 0.015171 + f-1 : 0.010261 + f+2 : 0.025504 + f-2 : 0.026600 + f+3 : 0.066265 + f-3 : 0.038379 + g0 : 0.000918 g : 0.014719 + g+1 : 0.002291 + g-1 : 0.001301 + g+2 : 0.001606 + g-2 : 0.001651 + g+3 : 0.000448 + g-3 : 0.001053 + g+4 : 0.003090 + g-4 : 0.002361 + + 2 N s : 2.700289 s : 2.700289 + pz : 1.236506 p : 3.457312 + px : 1.127263 + py : 1.093543 + dz2 : 0.048298 d : 0.570443 + dxz : 0.083804 + dyz : 0.088909 + dx2y2 : 0.160998 + dxy : 0.188435 + f0 : 0.004680 f : 0.049752 + f+1 : 0.003935 + f-1 : 0.003194 + f+2 : 0.006073 + f-2 : 0.006521 + f+3 : 0.017913 + f-3 : 0.007436 + g0 : 0.000142 g : 0.002950 + g+1 : 0.000343 + g-1 : 0.000330 + g+2 : 0.000294 + g-2 : 0.000340 + g+3 : 0.000097 + g-3 : 0.000329 + g+4 : 0.000520 + g-4 : 0.000555 + + 3 C s : 2.551188 s : 2.551188 + pz : 0.728830 p : 2.633745 + px : 0.891315 + py : 1.013600 + dz2 : 0.090784 d : 1.154625 + dxz : 0.117105 + dyz : 0.230856 + dx2y2 : 0.291270 + dxy : 0.424610 + f0 : 0.009082 f : 0.163323 + f+1 : 0.007086 + f-1 : 0.015659 + f+2 : 0.025054 + f-2 : 0.016032 + f+3 : 0.059280 + f-3 : 0.031131 + g0 : 0.000663 g : 0.013275 + g+1 : 0.000603 + g-1 : 0.002544 + g+2 : 0.001320 + g-2 : 0.001488 + g+3 : 0.000188 + g-3 : 0.001067 + g+4 : 0.002230 + g-4 : 0.003172 + + 4 C s : 2.526525 s : 2.526525 + pz : 0.881958 p : 2.747873 + px : 0.889625 + py : 0.976291 + dz2 : 0.074650 d : 0.742416 + dxz : 0.132211 + dyz : 0.090076 + dx2y2 : 0.234311 + dxy : 0.211167 + f0 : 0.007129 f : 0.102440 + f+1 : 0.009466 + f-1 : 0.005763 + f+2 : 0.020356 + f-2 : 0.006353 + f+3 : 0.029687 + f-3 : 0.023686 + g0 : 0.000348 g : 0.005988 + g+1 : 0.000816 + g-1 : 0.000429 + g+2 : 0.000786 + g-2 : 0.000442 + g+3 : 0.000491 + g-3 : 0.000291 + g+4 : 0.001091 + g-4 : 0.001294 + + 5 C s : 2.516122 s : 2.516122 + pz : 0.791130 p : 2.670145 + px : 0.913986 + py : 0.965030 + dz2 : 0.087739 d : 0.951160 + dxz : 0.174929 + dyz : 0.130340 + dx2y2 : 0.269083 + dxy : 0.289069 + f0 : 0.007646 f : 0.135163 + f+1 : 0.011872 + f-1 : 0.007170 + f+2 : 0.019714 + f-2 : 0.017394 + f+3 : 0.047166 + f-3 : 0.024201 + g0 : 0.000484 g : 0.008106 + g+1 : 0.001205 + g-1 : 0.000721 + g+2 : 0.000875 + g-2 : 0.000890 + g+3 : 0.000230 + g-3 : 0.000599 + g+4 : 0.001744 + g-4 : 0.001359 + + 6 N s : 2.667315 s : 2.667315 + pz : 1.153227 p : 3.359358 + px : 1.090913 + py : 1.115218 + dz2 : 0.040355 d : 0.480050 + dxz : 0.099652 + dyz : 0.044350 + dx2y2 : 0.140051 + dxy : 0.155641 + f0 : 0.002587 f : 0.046691 + f+1 : 0.003363 + f-1 : 0.003712 + f+2 : 0.008439 + f-2 : 0.004860 + f+3 : 0.007804 + f-3 : 0.015928 + g0 : 0.000133 g : 0.002956 + g+1 : 0.000400 + g-1 : 0.000300 + g+2 : 0.000398 + g-2 : 0.000327 + g+3 : 0.000164 + g-3 : 0.000134 + g+4 : 0.000565 + g-4 : 0.000536 + + 7 C s : 2.548248 s : 2.548248 + pz : 0.775434 p : 2.640796 + px : 0.969414 + py : 0.895947 + dz2 : 0.065447 d : 0.766776 + dxz : 0.049287 + dyz : 0.161557 + dx2y2 : 0.293476 + dxy : 0.197008 + f0 : 0.006352 f : 0.115792 + f+1 : 0.007529 + f-1 : 0.008766 + f+2 : 0.006069 + f-2 : 0.023750 + f+3 : 0.029560 + f-3 : 0.033767 + g0 : 0.000373 g : 0.007258 + g+1 : 0.000431 + g-1 : 0.001301 + g+2 : 0.000759 + g-2 : 0.001006 + g+3 : 0.000456 + g-3 : 0.000198 + g+4 : 0.001270 + g-4 : 0.001463 + + 8 N s : 2.873914 s : 2.873914 + pz : 1.045017 p : 3.482155 + px : 1.097317 + py : 1.339821 + dz2 : 0.036706 d : 0.364991 + dxz : 0.079658 + dyz : 0.026956 + dx2y2 : 0.102350 + dxy : 0.119321 + f0 : 0.002730 f : 0.046670 + f+1 : 0.003282 + f-1 : 0.002790 + f+2 : 0.002145 + f-2 : 0.009662 + f+3 : 0.014045 + f-3 : 0.012017 + g0 : 0.000155 g : 0.002632 + g+1 : 0.000378 + g-1 : 0.000140 + g+2 : 0.000157 + g-2 : 0.000298 + g+3 : 0.000199 + g-3 : 0.000173 + g+4 : 0.000564 + g-4 : 0.000567 + + 9 C s : 2.488440 s : 2.488440 + pz : 0.967703 p : 2.725667 + px : 0.977814 + py : 0.780150 + dz2 : 0.073703 d : 0.488412 + dxz : 0.068418 + dyz : 0.127315 + dx2y2 : 0.121441 + dxy : 0.097534 + f0 : 0.007671 f : 0.068967 + f+1 : 0.005950 + f-1 : 0.010987 + f+2 : 0.012729 + f-2 : 0.005468 + f+3 : 0.011474 + f-3 : 0.014689 + g0 : 0.000144 g : 0.002529 + g+1 : 0.000041 + g-1 : 0.000495 + g+2 : 0.000271 + g-2 : 0.000211 + g+3 : 0.000048 + g-3 : 0.000384 + g+4 : 0.000388 + g-4 : 0.000546 + + 10 O s : 3.236708 s : 3.236708 + pz : 1.342841 p : 4.348842 + px : 1.476065 + py : 1.529936 + dz2 : 0.016629 d : 0.147919 + dxz : 0.032315 + dyz : 0.007840 + dx2y2 : 0.045361 + dxy : 0.045773 + f0 : 0.001707 f : 0.018977 + f+1 : 0.002474 + f-1 : 0.000714 + f+2 : 0.001767 + f-2 : 0.001916 + f+3 : 0.005617 + f-3 : 0.004782 + g0 : 0.000113 g : 0.001877 + g+1 : 0.000218 + g-1 : 0.000048 + g+2 : 0.000137 + g-2 : 0.000148 + g+3 : 0.000083 + g-3 : 0.000220 + g+4 : 0.000500 + g-4 : 0.000410 + + 11 O s : 3.249424 s : 3.249424 + pz : 1.323567 p : 4.354085 + px : 1.559848 + py : 1.470669 + dz2 : 0.015928 d : 0.146891 + dxz : 0.000741 + dyz : 0.035335 + dx2y2 : 0.045405 + dxy : 0.049481 + f0 : 0.001632 f : 0.018581 + f+1 : 0.000378 + f-1 : 0.002695 + f+2 : 0.002862 + f-2 : 0.000163 + f+3 : 0.006206 + f-3 : 0.004645 + g0 : 0.000096 g : 0.001818 + g+1 : 0.000004 + g-1 : 0.000251 + g+2 : 0.000210 + g-2 : 0.000076 + g+3 : 0.000024 + g-3 : 0.000205 + g+4 : 0.000398 + g-4 : 0.000555 + + 12 H s : 0.756363 s : 0.756363 + pz : 0.103301 p : 0.224496 + px : 0.068639 + py : 0.052555 + dz2 : 0.019662 d : 0.061753 + dxz : 0.017680 + dyz : 0.013841 + dx2y2 : 0.006292 + dxy : 0.004278 + f0 : 0.000421 f : 0.001602 + f+1 : 0.000310 + f-1 : 0.000306 + f+2 : 0.000283 + f-2 : 0.000210 + f+3 : 0.000041 + f-3 : 0.000030 + + 13 H s : 0.673601 s : 0.673601 + pz : 0.102332 p : 0.332048 + px : 0.137355 + py : 0.092361 + dz2 : 0.010126 d : 0.120842 + dxz : 0.031487 + dyz : 0.013358 + dx2y2 : 0.034260 + dxy : 0.031611 + f0 : 0.000734 f : 0.005174 + f+1 : 0.000494 + f-1 : 0.000247 + f+2 : 0.000232 + f-2 : 0.001063 + f+3 : 0.001337 + f-3 : 0.001067 + + 14 H s : 0.786766 s : 0.786766 + pz : 0.064590 p : 0.215987 + px : 0.112372 + py : 0.039026 + dz2 : 0.005841 d : 0.059708 + dxz : 0.019341 + dyz : 0.000705 + dx2y2 : 0.016984 + dxy : 0.016837 + f0 : 0.000196 f : 0.001665 + f+1 : 0.000232 + f-1 : 0.000028 + f+2 : 0.000343 + f-2 : 0.000048 + f+3 : 0.000397 + f-3 : 0.000421 + + 15 H s : 0.749559 s : 0.749559 + pz : 0.091880 p : 0.234190 + px : 0.091737 + py : 0.050574 + dz2 : 0.019513 d : 0.063161 + dxz : 0.014454 + dyz : 0.009343 + dx2y2 : 0.010602 + dxy : 0.009248 + f0 : 0.000319 f : 0.001641 + f+1 : 0.000395 + f-1 : 0.000089 + f+2 : 0.000294 + f-2 : 0.000298 + f+3 : 0.000159 + f-3 : 0.000087 + + 16 H s : 0.748747 s : 0.748747 + pz : 0.068662 p : 0.239194 + px : 0.114576 + py : 0.055956 + dz2 : 0.006983 d : 0.063350 + dxz : 0.019674 + dyz : 0.003315 + dx2y2 : 0.017218 + dxy : 0.016160 + f0 : 0.000175 f : 0.001648 + f+1 : 0.000265 + f-1 : 0.000060 + f+2 : 0.000237 + f-2 : 0.000179 + f+3 : 0.000418 + f-3 : 0.000312 + + 17 H s : 0.676680 s : 0.676680 + pz : 0.103929 p : 0.323166 + px : 0.078296 + py : 0.140941 + dz2 : 0.010167 d : 0.114237 + dxz : 0.007801 + dyz : 0.034801 + dx2y2 : 0.031027 + dxy : 0.030440 + f0 : 0.000683 f : 0.005072 + f+1 : 0.000198 + f-1 : 0.000582 + f+2 : 0.000526 + f-2 : 0.000730 + f+3 : 0.001036 + f-3 : 0.001318 + + + + ***************************** + * 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 7.3689 7.0000 -0.3689 3.1084 3.1084 -0.0000 + 1 C 5.3867 6.0000 0.6133 4.0038 4.0038 -0.0000 + 2 N 7.2935 7.0000 -0.2935 3.2853 3.2853 -0.0000 + 3 C 5.5269 6.0000 0.4731 4.0325 4.0325 0.0000 + 4 C 6.0568 6.0000 -0.0568 3.5651 3.5651 0.0000 + 5 C 5.6741 6.0000 0.3259 3.8206 3.8206 0.0000 + 6 N 7.2461 7.0000 -0.2461 3.2668 3.2668 0.0000 + 7 C 5.8076 6.0000 0.1924 3.9833 3.9833 0.0000 + 8 N 7.4162 7.0000 -0.4162 2.9815 2.9815 0.0000 + 9 C 6.2192 6.0000 -0.2192 3.9646 3.9646 0.0000 + 10 O 8.4738 8.0000 -0.4738 2.0767 2.0767 -0.0000 + 11 O 8.4832 8.0000 -0.4832 2.0614 2.0614 0.0000 + 12 H 0.8736 1.0000 0.1264 0.9950 0.9950 -0.0000 + 13 H 0.7813 1.0000 0.2187 1.0344 1.0344 -0.0000 + 14 H 0.8829 1.0000 0.1171 1.0201 1.0201 -0.0000 + 15 H 0.8697 1.0000 0.1303 1.0057 1.0057 0.0000 + 16 H 0.8903 1.0000 0.1097 1.0152 1.0152 -0.0000 + 17 H 0.7493 1.0000 0.2507 0.9890 0.9890 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0413 B( 0-N , 3-C ) : 1.0283 B( 0-N , 13-H ) : 0.9566 +B( 1-C , 2-N ) : 1.0680 B( 1-C , 10-O ) : 1.8848 B( 2-N , 5-C ) : 1.0527 +B( 2-N , 9-C ) : 1.0299 B( 3-C , 4-C ) : 1.1186 B( 3-C , 11-O ) : 1.8613 +B( 4-C , 5-C ) : 1.3500 B( 4-C , 6-N ) : 1.0293 B( 5-C , 8-N ) : 1.3518 +B( 6-N , 7-C ) : 1.2714 B( 6-N , 17-H ) : 0.9242 B( 7-C , 8-N ) : 1.5073 +B( 7-C , 14-H ) : 0.9920 B( 9-C , 12-H ) : 0.9563 B( 9-C , 15-H ) : 0.9615 +B( 9-C , 16-H ) : 0.9738 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 14 min 18 sec + +Total time .... 858.376 sec +Sum of individual times .... 820.836 sec ( 95.6%) + +SCF preparation .... 0.442 sec ( 0.1%) +Fock matrix formation .... 806.707 sec ( 94.0%) + Startup .... 0.585 sec ( 0.1% of F) + Split-RI-J .... 539.739 sec ( 66.9% of F) + XC integration .... 301.748 sec ( 37.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 21.536 sec ( 7.1% of XC) + Density eval. .... 116.492 sec ( 38.6% of XC) + XC-Functional eval. .... 2.178 sec ( 0.7% of XC) + XC-Potential eval. .... 160.140 sec ( 53.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.806 sec ( 0.1%) +Total Energy calculation .... 0.145 sec ( 0.0%) +Population analysis .... 0.566 sec ( 0.1%) +Orbital Transformation .... 1.524 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 5.668 sec ( 0.7%) +SOSCF solution .... 4.979 sec ( 0.6%) +Finished LeanSCF after 858.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 402.9 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 1062 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 18 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0150, -0.6392, 0.0409) +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 ( 0.6 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (343.4 sec) + DFT XC-terms ... done (421.6 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 43 NV=1019 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.5 sec) + Recalculating density on grid ... done ( 9.8 sec) + Calculating the xc-kernel ... done ( 0.3 sec) + Building VXC[dS/dB_ij] ... done ( 94.2 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (871.4 sec) + + +Property integrals calculated in 871.6 sec + +Maximum memory used throughout the entire PROPINT-calculation: 515.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -602.125221827157 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 1062 +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 ... 0.014960 -0.639247 0.040942 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 54 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1062 +Dimension of the CPSCF-problem ... 43817 +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 = 1.3920e-01 ( 23.1 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.0419e-03 ( 21.0 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.9517e-05 ( 18.9 sec 3/ 3 done) + +CP-SCF equations solved in 63.0 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 276.9 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 1062 +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 ... 0.014960 -0.639247 0.040942 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... YES ( 18 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -602.1252218271572474 Eh +Basis : AO + X Y Z +Electronic contribution: 0.255165273 5.445247095 0.244932841 +Nuclear contribution : -1.844930443 -5.685510231 -0.058291073 + ----------------------------------------- +Total Dipole Moment : -1.589765170 -0.240263136 0.186641767 + ----------------------------------------- +Magnitude (a.u.) : 1.618615093 +Magnitude (Debye) : 4.114192606 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.045548 0.034839 0.019815 +Rotational constants in MHz : 1365.493808 1044.449629 594.047133 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.358019 -0.880724 -0.004863 +x,y,z [Debye]: 3.451811 -2.238623 -0.012362 + + + +Dipole moment calculation done in 0.2 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 35.2 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 330.613 -3.457 -3.378 + -4.757 334.306 2.910 + -4.715 2.583 303.201 + +Paramagnetic contribution to the shielding tensor (ppm): + -275.938 -39.409 7.481 + -49.868 -269.855 1.203 + 7.197 0.279 -197.383 + +Total shielding tensor (ppm): + 54.675 -42.866 4.103 + -54.626 64.450 4.113 + 2.483 2.863 105.818 + + + Diagonalized sT*s matrix: + + sDSO 328.383 302.473 337.264 iso= 322.707 + sPSO -317.806 -196.472 -228.900 iso= -247.726 + --------------- --------------- --------------- + Total 10.578 106.002 108.364 iso= 74.981 + + Orientation: + X 0.7068669 0.1346019 -0.6944218 + Y 0.7061232 -0.0765627 0.7039376 + Z -0.0415845 0.9879375 0.1491651 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 263.746 -3.271 -4.844 + -1.699 256.259 3.033 + -8.117 2.943 218.094 + +Paramagnetic contribution to the shielding tensor (ppm): + -212.306 -40.436 3.836 + -33.616 -295.239 -4.377 + 7.395 -2.432 -151.742 + +Total shielding tensor (ppm): + 51.440 -43.707 -1.008 + -35.315 -38.979 -1.345 + -0.722 0.511 66.352 + + + Diagonalized sT*s matrix: + + sDSO 256.685 222.687 258.728 iso= 246.033 + sPSO -300.168 -158.022 -201.097 iso= -219.762 + --------------- --------------- --------------- + Total -43.483 64.665 57.631 iso= 26.271 + + Orientation: + X 0.6066251 -0.4036268 -0.6849025 + Y 0.7937946 0.2603409 0.5496478 + Z -0.0435445 -0.8771020 0.4783261 + + -------------- + Nucleus 2N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 335.914 -0.827 -5.473 + -3.310 331.181 2.858 + -4.794 -2.510 293.302 + +Paramagnetic contribution to the shielding tensor (ppm): + -221.885 39.329 12.401 + 32.284 -277.715 -12.526 + 12.995 -10.364 -136.069 + +Total shielding tensor (ppm): + 114.029 38.502 6.928 + 28.974 53.466 -9.668 + 8.202 -12.874 157.232 + + + Diagonalized sT*s matrix: + + sDSO 333.695 333.780 292.921 iso= 320.132 + sPSO -296.685 -204.954 -134.030 iso= -211.890 + --------------- --------------- --------------- + Total 37.010 128.826 158.891 iso= 108.242 + + Orientation: + X -0.4329933 0.8935922 0.1183627 + Y 0.8934167 0.4428783 -0.0752697 + Z 0.1196807 -0.0731560 0.9901135 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 255.120 -0.599 -4.211 + -0.868 264.127 2.842 + -4.561 2.030 224.071 + +Paramagnetic contribution to the shielding tensor (ppm): + -316.396 10.669 23.944 + 13.717 -207.803 -6.163 + 25.107 -2.976 -144.922 + +Total shielding tensor (ppm): + -61.276 10.071 19.733 + 12.849 56.323 -3.321 + 20.546 -0.946 79.149 + + + Diagonalized sT*s matrix: + + sDSO 264.313 255.588 223.417 iso= 247.773 + sPSO -211.222 -316.432 -141.468 iso= -223.040 + --------------- --------------- --------------- + Total 53.092 -60.844 81.949 iso= 24.732 + + Orientation: + X -0.0904420 -0.9838142 0.1546925 + Y 0.9954950 -0.0937464 -0.0141860 + Z 0.0284583 0.1527126 0.9878608 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.251 2.338 -3.015 + 4.360 259.475 -0.086 + -2.992 -0.122 244.966 + +Paramagnetic contribution to the shielding tensor (ppm): + -241.274 1.621 16.329 + -1.176 -214.279 -5.420 + 16.274 -5.933 -117.557 + +Total shielding tensor (ppm): + 27.977 3.960 13.314 + 3.184 45.196 -5.506 + 13.282 -6.055 127.409 + + + Diagonalized sT*s matrix: + + sDSO 267.815 261.257 244.620 iso= 257.897 + sPSO -242.524 -215.452 -115.134 iso= -191.037 + --------------- --------------- --------------- + Total 25.291 45.805 129.486 iso= 66.861 + + Orientation: + X -0.9683524 0.2145250 0.1275645 + Y 0.2078383 0.9760830 -0.0637600 + Z 0.1381916 0.0352293 0.9897787 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.677 -0.709 -4.979 + -4.161 256.390 2.211 + -2.183 0.585 234.982 + +Paramagnetic contribution to the shielding tensor (ppm): + -294.218 25.054 23.295 + -3.075 -249.154 -6.910 + 20.895 -6.560 -138.838 + +Total shielding tensor (ppm): + -28.541 24.346 18.317 + -7.236 7.236 -4.700 + 18.712 -5.975 96.144 + + + Diagonalized sT*s matrix: + + sDSO 257.725 264.746 234.578 iso= 252.350 + sPSO -256.835 -289.779 -135.597 iso= -227.403 + --------------- --------------- --------------- + Total 0.890 -25.032 98.981 iso= 24.946 + + Orientation: + X 0.6266812 -0.7639516 0.1537813 + Y 0.7759052 0.6300347 -0.0320529 + Z -0.0724007 0.1394067 0.9875849 + + -------------- + Nucleus 6N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 333.534 1.465 -1.197 + 3.075 330.554 -0.183 + -1.333 0.547 323.870 + +Paramagnetic contribution to the shielding tensor (ppm): + -279.451 56.443 19.613 + 59.210 -286.432 -15.538 + 18.962 -16.455 -157.368 + +Total shielding tensor (ppm): + 54.083 57.907 18.416 + 62.285 44.122 -15.721 + 17.629 -15.908 166.502 + + + Diagonalized sT*s matrix: + + sDSO 329.763 334.516 323.679 iso= 329.319 + sPSO -344.045 -225.278 -153.929 iso= -241.084 + --------------- --------------- --------------- + Total -14.281 109.238 169.750 iso= 88.236 + + Orientation: + X -0.6569895 0.7447605 0.1170330 + Y 0.7427538 0.6660246 -0.0687615 + Z 0.1291577 -0.0417511 0.9907447 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 259.775 1.231 -1.859 + 0.939 268.078 1.188 + -0.770 1.591 246.708 + +Paramagnetic contribution to the shielding tensor (ppm): + -269.622 -38.574 14.438 + -13.736 -238.646 -4.434 + 14.853 -1.510 -141.469 + +Total shielding tensor (ppm): + -9.847 -37.342 12.579 + -12.798 29.432 -3.246 + 14.083 0.081 105.238 + + + Diagonalized sT*s matrix: + + sDSO 259.846 268.233 246.482 iso= 258.187 + sPSO -269.567 -240.720 -139.450 iso= -216.579 + --------------- --------------- --------------- + Total -9.721 27.512 107.032 iso= 41.608 + + Orientation: + X -0.9912347 0.0394708 0.1260787 + Y 0.0320873 0.9976785 -0.0600664 + Z 0.1281569 0.0554944 0.9902001 + + -------------- + Nucleus 8N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 346.464 -3.340 -2.499 + -15.346 323.626 1.507 + -3.934 -0.917 336.512 + +Paramagnetic contribution to the shielding tensor (ppm): + -529.673 6.224 54.477 + 34.354 -379.742 -20.903 + 65.065 -17.685 -124.583 + +Total shielding tensor (ppm): + -183.209 2.883 51.978 + 19.007 -56.116 -19.395 + 61.132 -18.602 211.928 + + + Diagonalized sT*s matrix: + + sDSO 322.420 348.347 335.834 iso= 335.534 + sPSO -378.430 -532.396 -123.173 iso= -344.666 + --------------- --------------- --------------- + Total -56.010 -184.049 212.662 iso= -9.132 + + Orientation: + X 0.0739409 -0.9586179 0.2749262 + Y 0.9957451 0.0557648 -0.0733621 + Z 0.0549950 0.2791809 0.9586624 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 241.712 2.453 0.319 + -2.981 260.550 1.465 + -1.790 3.310 230.983 + +Paramagnetic contribution to the shielding tensor (ppm): + -116.098 -5.551 1.915 + -0.523 -85.867 1.020 + 4.921 -1.192 -86.098 + +Total shielding tensor (ppm): + 125.614 -3.098 2.233 + -3.504 174.683 2.486 + 3.131 2.118 144.885 + + + Diagonalized sT*s matrix: + + sDSO 241.713 230.830 260.703 iso= 244.415 + sPSO -116.724 -85.690 -85.650 iso= -96.021 + --------------- --------------- --------------- + Total 124.989 145.140 175.053 iso= 148.394 + + Orientation: + X 0.9870277 0.1475721 -0.0632359 + Y 0.0729078 -0.0610738 0.9954669 + Z -0.1430411 0.9871639 0.0710407 + + -------------- + Nucleus 10O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 419.603 -10.733 -4.301 + -10.222 400.144 2.791 + -6.777 4.955 378.606 + +Paramagnetic contribution to the shielding tensor (ppm): + -580.458 27.998 64.298 + 73.121 -516.403 -33.211 + 38.294 -23.052 -91.593 + +Total shielding tensor (ppm): + -160.855 17.265 59.997 + 62.899 -116.259 -30.420 + 31.517 -18.097 287.013 + + + Diagonalized sT*s matrix: + + sDSO 395.667 423.526 379.161 iso= 399.451 + sPSO -488.792 -602.677 -96.984 iso= -396.151 + --------------- --------------- --------------- + Total -93.126 -179.152 282.177 iso= 3.300 + + Orientation: + X -0.4393555 0.8972159 -0.0443880 + Y -0.8980596 -0.4398691 -0.0020298 + Z -0.0213460 0.0389712 0.9990123 + + -------------- + Nucleus 11O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 395.417 -1.900 -1.923 + 2.435 422.091 2.723 + -1.815 2.915 383.129 + +Paramagnetic contribution to the shielding tensor (ppm): + -531.778 55.190 66.340 + 15.450 -725.238 -44.003 + 65.260 -42.281 -73.528 + +Total shielding tensor (ppm): + -136.361 53.290 64.418 + 17.886 -303.147 -41.279 + 63.445 -39.366 309.601 + + + Diagonalized sT*s matrix: + + sDSO 396.668 413.527 390.442 iso= 400.212 + sPSO -532.458 -608.759 -189.327 iso= -443.515 + --------------- --------------- --------------- + Total -135.790 -195.232 201.115 iso= -43.302 + + Orientation: + X -0.9722992 0.2292686 -0.0454991 + Y -0.1960994 -0.9060506 -0.3749898 + Z 0.1271979 0.3556800 -0.9259117 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 21.725 -5.032 3.565 + -3.892 30.787 -7.460 + 5.233 -10.248 27.543 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.501 3.525 -1.953 + 2.018 -0.234 3.376 + -2.863 5.472 1.679 + +Total shielding tensor (ppm): + 25.226 -1.507 1.613 + -1.874 30.553 -4.084 + 2.369 -4.776 29.222 + + + Diagonalized sT*s matrix: + + sDSO 19.435 20.430 40.190 iso= 26.685 + sPSO 4.962 5.129 -5.145 iso= 1.649 + --------------- --------------- --------------- + Total 24.397 25.559 35.045 iso= 28.334 + + Orientation: + X 0.9003953 0.3481655 0.2609005 + Y -0.0529221 0.6828642 -0.7286260 + Z -0.4318421 0.6422440 0.6332733 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 40.005 6.148 -1.208 + 7.243 32.392 -0.176 + -1.737 -0.226 24.694 + +Paramagnetic contribution to the shielding tensor (ppm): + -13.676 -5.010 0.500 + -6.956 -7.113 0.438 + 0.971 0.316 -4.180 + +Total shielding tensor (ppm): + 26.330 1.138 -0.709 + 0.288 25.278 0.262 + -0.766 0.090 20.514 + + + Diagonalized sT*s matrix: + + sDSO 24.523 28.661 43.908 iso= 32.364 + sPSO -4.116 -3.691 -17.163 iso= -8.323 + --------------- --------------- --------------- + Total 20.407 24.970 26.745 iso= 24.041 + + Orientation: + X 0.1297927 -0.4241377 -0.8962483 + Y -0.0553561 0.8993849 -0.4336386 + Z 0.9899947 0.1058960 0.0932550 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.716 3.034 -3.842 + 2.254 25.677 0.341 + -3.421 0.306 15.148 + +Paramagnetic contribution to the shielding tensor (ppm): + -16.565 -1.360 3.142 + -2.274 -0.476 -0.012 + 2.648 -0.215 4.824 + +Total shielding tensor (ppm): + 26.151 1.674 -0.700 + -0.020 25.201 0.330 + -0.773 0.090 19.971 + + + Diagonalized sT*s matrix: + + sDSO 14.639 27.780 41.121 iso= 27.847 + sPSO 5.228 -2.997 -14.449 iso= -4.073 + --------------- --------------- --------------- + Total 19.867 24.784 26.672 iso= 23.774 + + Orientation: + X 0.1240939 -0.4846006 -0.8658885 + Y -0.0584763 0.8675454 -0.4939084 + Z 0.9905459 0.1119249 0.0793194 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.817 -5.648 -6.468 + -3.606 28.999 5.140 + -7.358 6.550 26.022 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.112 5.126 3.818 + 1.731 -0.112 -2.180 + 3.409 -3.287 0.816 + +Total shielding tensor (ppm): + 26.705 -0.521 -2.650 + -1.875 28.888 2.959 + -3.948 3.263 26.838 + + + Diagonalized sT*s matrix: + + sDSO 19.384 23.720 38.735 iso= 27.280 + sPSO 3.698 2.956 -6.062 iso= 0.197 + --------------- --------------- --------------- + Total 23.082 26.676 32.673 iso= 27.477 + + Orientation: + X -0.5865334 0.6531137 -0.4789791 + Y 0.2737410 0.7164422 0.6416981 + Z -0.7622627 -0.2452611 0.5990013 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.032 7.806 1.982 + 3.651 33.480 2.761 + 1.113 3.619 21.193 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.634 -6.515 -1.339 + -1.080 -3.800 -1.208 + 0.135 -1.290 0.875 + +Total shielding tensor (ppm): + 29.398 1.291 0.642 + 2.571 29.680 1.553 + 1.248 2.329 22.068 + + + Diagonalized sT*s matrix: + + sDSO 20.429 27.101 39.173 iso= 28.901 + sPSO 1.142 0.561 -7.262 iso= -1.853 + --------------- --------------- --------------- + Total 21.572 27.662 31.911 iso= 27.048 + + Orientation: + X -0.0603614 -0.7554968 -0.6523658 + Y -0.2103268 0.6485107 -0.7315713 + Z 0.9757659 0.0930513 -0.1980463 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.272 -7.613 -1.636 + -7.120 39.813 2.134 + -1.434 2.075 23.169 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.304 6.376 0.777 + 5.955 -12.951 -1.355 + 0.538 -1.314 -6.166 + +Total shielding tensor (ppm): + 22.968 -1.237 -0.859 + -1.165 26.862 0.779 + -0.896 0.762 17.003 + + + Diagonalized sT*s matrix: + + sDSO 22.819 27.089 43.347 iso= 31.085 + sPSO -5.978 -4.393 -16.050 iso= -8.807 + --------------- --------------- --------------- + Total 16.841 22.695 27.297 iso= 22.278 + + Orientation: + X 0.1293100 -0.9502245 0.2834648 + Y -0.0608233 -0.2929273 -0.9541982 + Z 0.9897371 0.1061461 -0.0956743 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 N 74.981 50.074 + 1 C 26.271 47.040 + 2 N 108.242 75.973 + 3 C 24.732 85.826 + 4 C 66.861 93.938 + 5 C 24.946 111.052 + 6 N 88.236 122.272 + 7 C 41.608 98.137 + 8 N -9.132 332.691 + 9 C 148.394 39.989 + 10 O 3.300 418.315 + 11 O -43.302 366.626 + 12 H 28.334 10.067 + 13 H 24.041 4.056 + 14 H 23.774 4.347 + 15 H 27.477 7.794 + 16 H 27.048 7.294 + 17 H 22.278 7.529 + + +NMR shielding tensor and spin rotation calculation done in 35.3 sec + +Maximum memory used throughout the entire PROP-calculation: 238.6 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + +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 ... 1859.778 sec (= 30.996 min) +Startup calculation ... 15.003 sec (= 0.250 min) 0.8 % +SCF iterations ... 869.353 sec (= 14.489 min) 46.7 % +Property integrals ... 872.537 sec (= 14.542 min) 46.9 % +SCF Response ... 66.420 sec (= 1.107 min) 3.6 % +Property calculations ... 36.464 sec (= 0.608 min) 2.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 31 minutes 0 seconds 132 msec diff --git a/Kaffee/3-methylxanthine/orca_opt.out b/Kaffee/3-methylxanthine/orca_opt.out new file mode 100644 index 0000000..7e476f5 --- /dev/null +++ b/Kaffee/3-methylxanthine/orca_opt.out @@ -0,0 +1,9333 @@ + + ***************** + * 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: Mon Apr 20 10:24:37 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 7032 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/3-methylxanthine + *********************************** + + + +*************************************** +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 .... 54 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 91 + + ----------------------------------------------------------------- + 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(H 12,C 9) 1.0993 0.347999 + 15. B(H 13,N 0) 1.0300 0.402056 + 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,N 6) 1.0300 0.402056 + 20. A(C 1,N 0,H 13) 119.0679 0.336425 + 21. A(C 3,N 0,H 13) 119.0679 0.337197 + 22. A(C 1,N 0,C 3) 121.8642 0.385312 + 23. A(N 0,C 1,N 2) 120.0932 0.385109 + 24. A(N 0,C 1,O 10) 120.0642 0.444312 + 25. A(N 2,C 1,O 10) 119.6768 0.445176 + 26. A(C 1,N 2,C 9) 119.2941 0.377530 + 27. A(C 5,N 2,C 9) 119.4465 0.384585 + 28. A(C 1,N 2,C 5) 115.4596 0.393086 + 29. A(C 4,C 3,O 11) 126.1818 0.454552 + 30. A(N 0,C 3,O 11) 119.9556 0.445830 + 31. A(N 0,C 3,C 4) 113.8560 0.393502 + 32. A(C 3,C 4,N 6) 131.2808 0.401301 + 33. A(C 3,C 4,C 5) 123.2739 0.414901 + 34. A(C 5,C 4,N 6) 105.4453 0.415273 + 35. A(N 2,C 5,C 4) 122.5591 0.414679 + 36. A(C 4,C 5,N 8) 109.5687 0.420764 + 37. A(N 2,C 5,N 8) 127.7964 0.406341 + 38. A(C 4,N 6,H 17) 109.8044 0.343554 + 39. A(C 7,N 6,H 17) 109.8044 0.348546 + 40. A(C 4,N 6,C 7) 108.1341 0.407790 + 41. A(N 6,C 7,N 8) 109.4483 0.422048 + 42. A(N 8,C 7,H 14) 124.0932 0.350487 + 43. A(N 6,C 7,H 14) 126.4579 0.344201 + 44. A(C 5,N 8,C 7) 107.4023 0.421139 + 45. A(H 15,C 9,H 16) 108.4702 0.288087 + 46. A(H 12,C 9,H 16) 108.6322 0.287968 + 47. A(N 2,C 9,H 16) 109.7403 0.325363 + 48. A(H 12,C 9,H 15) 108.3496 0.287859 + 49. A(N 2,C 9,H 15) 109.4054 0.325233 + 50. A(N 2,C 9,H 12) 112.1626 0.325092 + 51. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 + 52. D(N 2,C 1,N 0,H 13) -160.8930 0.016390 + 53. D(O 10,C 1,N 0,H 13) 14.4119 0.016390 + 54. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 + 55. D(C 9,N 2,C 1,N 0) -172.5657 0.016749 + 56. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 + 57. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 + 58. D(C 9,N 2,C 1,O 10) 12.1112 0.016749 + 59. D(O 11,C 3,N 0,H 13) -8.4515 0.016852 + 60. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 + 61. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 + 62. D(C 4,C 3,N 0,H 13) 170.6694 0.016852 + 63. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 + 64. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 + 65. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 + 66. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 + 67. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 + 68. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 + 69. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 + 70. D(N 8,C 5,N 2,C 9) -18.4552 0.020844 + 71. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 + 72. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 + 73. D(C 4,C 5,N 2,C 9) 165.0503 0.020844 + 74. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 + 75. D(H 17,N 6,C 4,C 5) 120.1679 0.021195 + 76. D(H 17,N 6,C 4,C 3) -59.7485 0.021195 + 77. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 + 78. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 + 79. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 + 80. D(N 8,C 7,N 6,H 17) -120.1115 0.025377 + 81. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 + 82. D(H 14,C 7,N 6,H 17) 60.1716 0.025377 + 83. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 + 84. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 + 85. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 + 86. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 + 87. D(H 16,C 9,N 2,C 1) -169.5226 0.014120 + 88. D(H 15,C 9,N 2,C 5) 157.3997 0.014120 + 89. D(H 15,C 9,N 2,C 1) -50.6232 0.014120 + 90. D(H 12,C 9,N 2,C 5) -82.3426 0.014120 + 91. D(H 12,C 9,N 2,C 1) 69.6344 0.014120 + ----------------------------------------------------------------- + +Number of atoms .... 18 +Number of degrees of freedom .... 91 + + + ************************************************************* + * 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 + H 0.856700 -3.299000 0.878800 + H 2.413454 1.275435 -0.426803 + H -3.927100 -0.678700 0.376200 + H 1.482300 -3.404600 -0.786500 + H -0.270800 -3.520400 -0.486800 + H -2.335267 1.157170 1.189052 + +---------------------------- +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 H 1.0000 0 1.008 1.618928 -6.234207 1.660691 + 13 H 1.0000 0 1.008 4.560766 2.410223 -0.806542 + 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 -4.413015 2.186733 2.246983 + +-------------------------------- +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 + H 10 3 2 1.099304443728 112.16255185 69.63441972 + H 1 2 3 1.029999971397 119.06790976 199.10701699 + 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 7 5 4 1.029999971416 109.80444863 300.25151074 + +--------------------------- +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 + H 10 3 2 2.077384336448 112.16255185 69.63441972 + H 1 2 3 1.946417863886 119.06790976 199.10701699 + 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 7 5 4 1.946417863922 109.80444863 300.25151074 + +--------------------- +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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3663 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9558 + la=0 lb=0: 1040 shell pairs + la=1 lb=0: 1306 shell pairs + la=1 lb=1: 429 shell pairs + la=2 lb=0: 495 shell pairs + la=2 lb=1: 324 shell pairs + la=2 lb=2: 69 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.09 + MB left = 4087.91 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 691.002122845909 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.807e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 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 ... 91595 +Total number of batches ... 1441 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5089 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.3 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 .... 654 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 198 + Nuclear Repulsion ENuc .... 691.0021228459 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 85.998260066 + EX = -74.881920953 + EC = -2.914757768 + EX+EC = -77.796678720 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.7 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.7 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -600.2995139207120019 0.00e+00 6.12e-03 2.15e-01 2.64e-01 0.700 1.2 +Warning: op=0 Small HOMO/LUMO gap ( 0.091) - skipping pre-diagonalization + Will do a full diagonalization + 2 -600.4695865943607487 -1.70e-01 2.60e-03 7.89e-02 7.14e-02 0.700 1.2 + ***Turning on AO-DIIS*** + 3 -600.5161755371547088 -4.66e-02 8.41e-04 1.69e-02 2.63e-02 0.700 1.2 + 4 -600.5477871178844680 -3.16e-02 1.27e-03 2.72e-02 2.08e-02 0.000 1.2 + 5 -600.6230503186972101 -7.53e-02 4.10e-04 9.13e-03 8.49e-03 0.000 1.2 + 6 -600.6238750654737260 -8.25e-04 1.63e-04 4.68e-03 3.47e-03 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -600.6239783757149553 -1.03e-04 6.91e-05 1.89e-03 1.45e-03 1.1 + *** Restarting incremental Fock matrix formation *** + 8 -600.6239993308139447 -2.10e-05 6.11e-05 1.37e-03 1.60e-04 1.3 + 9 -600.6240021168576959 -2.79e-06 2.91e-05 7.23e-04 2.03e-04 1.0 + 10 -600.6240016652681106 4.52e-07 2.56e-05 5.82e-04 3.47e-04 1.0 + 11 -600.6240030669251837 -1.40e-06 1.78e-05 4.98e-04 9.12e-05 1.0 + 12 -600.6240027795885226 2.87e-07 1.30e-05 3.76e-04 1.19e-04 1.0 + 13 -600.6240033742116111 -5.95e-07 8.46e-06 2.32e-04 3.79e-05 1.0 + 14 -600.6240032285742245 1.46e-07 6.14e-06 1.71e-04 1.05e-04 1.0 + 15 -600.6240034224034616 -1.94e-07 4.63e-06 1.05e-04 1.70e-05 0.9 + 16 -600.6240033996579086 2.27e-08 2.74e-06 6.13e-05 2.22e-05 0.9 + 17 -600.6240034388760023 -3.92e-08 1.71e-06 5.80e-05 5.78e-06 0.9 + 18 -600.6240034376647827 1.21e-09 1.18e-06 4.09e-05 9.42e-06 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.62400344168680 Eh -16343.81004 eV + +Components: +Nuclear Repulsion : 691.00212284590850 Eh 18803.12369 eV +Electronic Energy : -1291.62612628759530 Eh -35146.93373 eV +One Electron Energy: -2188.43891787412167 Eh -59550.45044 eV +Two Electron Energy: 896.81279158652637 Eh 24403.51671 eV + +Virial components: +Potential Energy : -1195.38855331097079 Eh -32528.17624 eV +Kinetic Energy : 594.76454986928400 Eh 16184.36620 eV +Virial Ratio : 2.00985171959844 + +DFT components: +N(Alpha) : 43.000012011323 electrons +N(Beta) : 43.000012011323 electrons +N(Total) : 86.000024022646 electrons +E(X) : -75.833166183545 Eh +E(C) : -2.935011490028 Eh +E(XC) : -78.768177673573 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.2112e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.0893e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1814e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4463e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.4219e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1393e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.740474 -509.9542 + 1 2.0000 -18.736211 -509.8382 + 2 2.0000 -14.070163 -382.8686 + 3 2.0000 -14.069903 -382.8615 + 4 2.0000 -14.052279 -382.3820 + 5 2.0000 -14.012526 -381.3002 + 6 2.0000 -10.038495 -273.1613 + 7 2.0000 -10.011870 -272.4368 + 8 2.0000 -9.987880 -271.7840 + 9 2.0000 -9.985966 -271.7319 + 10 2.0000 -9.948797 -270.7205 + 11 2.0000 -9.943808 -270.5848 + 12 2.0000 -0.969052 -26.3692 + 13 2.0000 -0.947816 -25.7914 + 14 2.0000 -0.938763 -25.5450 + 15 2.0000 -0.873870 -23.7792 + 16 2.0000 -0.829804 -22.5801 + 17 2.0000 -0.799420 -21.7533 + 18 2.0000 -0.708240 -19.2722 + 19 2.0000 -0.650170 -17.6920 + 20 2.0000 -0.611885 -16.6502 + 21 2.0000 -0.579703 -15.7745 + 22 2.0000 -0.549146 -14.9430 + 23 2.0000 -0.535100 -14.5608 + 24 2.0000 -0.511311 -13.9135 + 25 2.0000 -0.475484 -12.9386 + 26 2.0000 -0.449983 -12.2447 + 27 2.0000 -0.440134 -11.9767 + 28 2.0000 -0.424621 -11.5545 + 29 2.0000 -0.423019 -11.5109 + 30 2.0000 -0.388549 -10.5729 + 31 2.0000 -0.381330 -10.3765 + 32 2.0000 -0.376694 -10.2504 + 33 2.0000 -0.366652 -9.9771 + 34 2.0000 -0.350735 -9.5440 + 35 2.0000 -0.348640 -9.4870 + 36 2.0000 -0.303151 -8.2492 + 37 2.0000 -0.266615 -7.2550 + 38 2.0000 -0.251983 -6.8568 + 39 2.0000 -0.248564 -6.7638 + 40 2.0000 -0.240117 -6.5339 + 41 2.0000 -0.215486 -5.8637 + 42 2.0000 -0.208365 -5.6699 + 43 0.0000 -0.089911 -2.4466 + 44 0.0000 -0.031282 -0.8512 + 45 0.0000 -0.027277 -0.7422 + 46 0.0000 0.021191 0.5766 + 47 0.0000 0.034848 0.9483 + 48 0.0000 0.051505 1.4015 + 49 0.0000 0.055861 1.5201 + 50 0.0000 0.071892 1.9563 + 51 0.0000 0.088746 2.4149 + 52 0.0000 0.096611 2.6289 + 53 0.0000 0.112296 3.0557 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.177712 + 1 C : 0.199884 + 2 N : -0.278559 + 3 C : 0.140730 + 4 C : -0.124197 + 5 C : 0.112164 + 6 N : -0.077970 + 7 C : 0.105503 + 8 N : -0.179693 + 9 C : 0.098307 + 10 O : -0.200050 + 11 O : -0.166049 + 12 H : 0.049134 + 13 H : 0.156942 + 14 H : 0.055505 + 15 H : 0.057983 + 16 H : 0.059133 + 17 H : 0.168945 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.419738 s : 3.419738 + pz : 1.590346 p : 3.742956 + px : 1.109820 + py : 1.042790 + dz2 : 0.001973 d : 0.015018 + dxz : 0.001634 + dyz : 0.002331 + dx2y2 : 0.004630 + dxy : 0.004450 + + 1 C s : 3.014390 s : 3.014390 + pz : 0.911536 p : 2.666761 + px : 0.885308 + py : 0.869917 + dz2 : 0.006705 d : 0.118965 + dxz : 0.022458 + dyz : 0.014345 + dx2y2 : 0.040129 + dxy : 0.035328 + + 2 N s : 3.460748 s : 3.460748 + pz : 1.578321 p : 3.793139 + px : 1.086295 + py : 1.128523 + dz2 : 0.002535 d : 0.024672 + dxz : 0.004010 + dyz : 0.004372 + dx2y2 : 0.005386 + dxy : 0.008369 + + 3 C s : 2.995615 s : 2.995615 + pz : 0.894244 p : 2.755241 + px : 0.965994 + py : 0.895003 + dz2 : 0.006646 d : 0.108414 + dxz : 0.009495 + dyz : 0.023903 + dx2y2 : 0.022174 + dxy : 0.046195 + + 4 C s : 3.117193 s : 3.117193 + pz : 1.171233 p : 2.959175 + px : 0.882128 + py : 0.905814 + dz2 : 0.004558 d : 0.047829 + dxz : 0.008537 + dyz : 0.005621 + dx2y2 : 0.015650 + dxy : 0.013463 + + 5 C s : 3.038994 s : 3.038994 + pz : 0.989401 p : 2.778588 + px : 0.825354 + py : 0.963832 + dz2 : 0.005779 d : 0.070254 + dxz : 0.014455 + dyz : 0.009177 + dx2y2 : 0.021535 + dxy : 0.019308 + + 6 N s : 3.396077 s : 3.396077 + pz : 1.261549 p : 3.655451 + px : 1.130158 + py : 1.263743 + dz2 : 0.005275 d : 0.026442 + dxz : 0.005271 + dyz : 0.004188 + dx2y2 : 0.006267 + dxy : 0.005442 + + 7 C s : 3.138914 s : 3.138914 + pz : 0.999304 p : 2.692809 + px : 0.872894 + py : 0.820611 + dz2 : 0.004490 d : 0.062774 + dxz : 0.005184 + dyz : 0.011217 + dx2y2 : 0.023020 + dxy : 0.018862 + + 8 N s : 3.574913 s : 3.574913 + pz : 1.172198 p : 3.578539 + px : 0.973319 + py : 1.433022 + dz2 : 0.003187 d : 0.026241 + dxz : 0.003555 + dyz : 0.004997 + dx2y2 : 0.005118 + dxy : 0.009384 + + 9 C s : 3.002740 s : 3.002740 + pz : 1.042174 p : 2.864871 + px : 1.043440 + py : 0.779257 + dz2 : 0.007109 d : 0.034082 + dxz : 0.003860 + dyz : 0.008126 + dx2y2 : 0.009783 + dxy : 0.005203 + + 10 O s : 3.747269 s : 3.747269 + pz : 1.421444 p : 4.435464 + px : 1.374912 + py : 1.639109 + dz2 : 0.001957 d : 0.017317 + dxz : 0.004500 + dyz : 0.000999 + dx2y2 : 0.004773 + dxy : 0.005088 + + 11 O s : 3.711210 s : 3.711210 + pz : 1.398330 p : 4.437586 + px : 1.720002 + py : 1.319254 + dz2 : 0.002002 d : 0.017254 + dxz : 0.000075 + dyz : 0.005400 + dx2y2 : 0.005876 + dxy : 0.003900 + + 12 H s : 0.927975 s : 0.927975 + pz : 0.013273 p : 0.022891 + px : 0.006111 + py : 0.003507 + + 13 H s : 0.802101 s : 0.802101 + pz : 0.011232 p : 0.040957 + px : 0.018448 + py : 0.011277 + + 14 H s : 0.922374 s : 0.922374 + pz : 0.005106 p : 0.022121 + px : 0.014805 + py : 0.002210 + + 15 H s : 0.919107 s : 0.919107 + pz : 0.008040 p : 0.022910 + px : 0.011002 + py : 0.003867 + + 16 H s : 0.917669 s : 0.917669 + pz : 0.006169 p : 0.023198 + px : 0.012278 + py : 0.004752 + + 17 H s : 0.784960 s : 0.784960 + pz : 0.021537 p : 0.046095 + px : 0.009458 + py : 0.015100 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.016559 + 1 C : 0.083979 + 2 N : -0.029725 + 3 C : 0.036112 + 4 C : -0.108228 + 5 C : 0.022753 + 6 N : 0.054724 + 7 C : 0.043914 + 8 N : -0.129299 + 9 C : 0.031255 + 10 O : -0.183830 + 11 O : -0.178479 + 12 H : 0.032278 + 13 H : 0.108477 + 14 H : 0.036693 + 15 H : 0.040125 + 16 H : 0.041036 + 17 H : 0.114774 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.106663 s : 3.106663 + pz : 1.537836 p : 3.866705 + px : 1.181255 + py : 1.147614 + dz2 : 0.004833 d : 0.043192 + dxz : 0.003363 + dyz : 0.004741 + dx2y2 : 0.014981 + dxy : 0.015274 + + 1 C s : 2.837663 s : 2.837663 + pz : 0.906186 p : 2.811001 + px : 0.975861 + py : 0.928954 + dz2 : 0.014948 d : 0.267357 + dxz : 0.043095 + dyz : 0.027936 + dx2y2 : 0.095305 + dxy : 0.086072 + + 2 N s : 3.110919 s : 3.110919 + pz : 1.536702 p : 3.859585 + px : 1.157793 + py : 1.165090 + dz2 : 0.005026 d : 0.059222 + dxz : 0.007776 + dyz : 0.007339 + dx2y2 : 0.016179 + dxy : 0.022903 + + 3 C s : 2.843935 s : 2.843935 + pz : 0.891520 p : 2.865350 + px : 0.962497 + py : 1.011332 + dz2 : 0.015641 d : 0.254603 + dxz : 0.019701 + dyz : 0.046777 + dx2y2 : 0.056953 + dxy : 0.115531 + + 4 C s : 2.860402 s : 2.860402 + pz : 1.125113 p : 3.124610 + px : 0.954395 + py : 1.045101 + dz2 : 0.011197 d : 0.123217 + dxz : 0.015744 + dyz : 0.011380 + dx2y2 : 0.048676 + dxy : 0.036219 + + 5 C s : 2.845991 s : 2.845991 + pz : 0.990270 p : 2.964366 + px : 0.945261 + py : 1.028836 + dz2 : 0.012762 d : 0.166890 + dxz : 0.027907 + dyz : 0.020058 + dx2y2 : 0.057049 + dxy : 0.049113 + + 6 N s : 3.102750 s : 3.102750 + pz : 1.282928 p : 3.781315 + px : 1.192574 + py : 1.305812 + dz2 : 0.011974 d : 0.061212 + dxz : 0.010605 + dyz : 0.007810 + dx2y2 : 0.016782 + dxy : 0.014041 + + 7 C s : 2.883427 s : 2.883427 + pz : 0.984913 p : 2.931604 + px : 1.014103 + py : 0.932587 + dz2 : 0.009778 d : 0.141055 + dxz : 0.008018 + dyz : 0.020807 + dx2y2 : 0.051679 + dxy : 0.050773 + + 8 N s : 3.271267 s : 3.271267 + pz : 1.177147 p : 3.803447 + px : 1.111362 + py : 1.514939 + dz2 : 0.006171 d : 0.054585 + dxz : 0.007793 + dyz : 0.006142 + dx2y2 : 0.011114 + dxy : 0.023364 + + 9 C s : 2.841056 s : 2.841056 + pz : 1.089527 p : 3.040386 + px : 1.096478 + py : 0.854382 + dz2 : 0.019099 d : 0.087303 + dxz : 0.010713 + dyz : 0.019409 + dx2y2 : 0.025008 + dxy : 0.013073 + + 10 O s : 3.558061 s : 3.558061 + pz : 1.423964 p : 4.595393 + px : 1.491266 + py : 1.680163 + dz2 : 0.004338 d : 0.030376 + dxz : 0.005948 + dyz : 0.001330 + dx2y2 : 0.008790 + dxy : 0.009970 + + 11 O s : 3.553422 s : 3.553422 + pz : 1.404962 p : 4.594791 + px : 1.746067 + py : 1.443762 + dz2 : 0.004261 d : 0.030266 + dxz : 0.000108 + dyz : 0.007294 + dx2y2 : 0.012643 + dxy : 0.005961 + + 12 H s : 0.901835 s : 0.901835 + pz : 0.040265 p : 0.065887 + px : 0.014168 + py : 0.011453 + + 13 H s : 0.772808 s : 0.772808 + pz : 0.034803 p : 0.118716 + px : 0.052614 + py : 0.031298 + + 14 H s : 0.892489 s : 0.892489 + pz : 0.015941 p : 0.070818 + px : 0.045864 + py : 0.009013 + + 15 H s : 0.893141 s : 0.893141 + pz : 0.022398 p : 0.066734 + px : 0.031532 + py : 0.012804 + + 16 H s : 0.891699 s : 0.891699 + pz : 0.015610 p : 0.067266 + px : 0.036104 + py : 0.015552 + + 17 H s : 0.763522 s : 0.763522 + pz : 0.061949 p : 0.121704 + px : 0.022333 + py : 0.037422 + + + + ***************************** + * 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 7.1777 7.0000 -0.1777 3.1407 3.1407 -0.0000 + 1 C 5.8001 6.0000 0.1999 4.2897 4.2897 0.0000 + 2 N 7.2786 7.0000 -0.2786 3.2453 3.2453 -0.0000 + 3 C 5.8593 6.0000 0.1407 4.3037 4.3037 -0.0000 + 4 C 6.1242 6.0000 -0.1242 3.7334 3.7334 -0.0000 + 5 C 5.8878 6.0000 0.1122 4.0112 4.0112 -0.0000 + 6 N 7.0780 7.0000 -0.0780 3.3976 3.3976 -0.0000 + 7 C 5.8945 6.0000 0.1055 3.9588 3.9588 -0.0000 + 8 N 7.1797 7.0000 -0.1797 3.0935 3.0935 0.0000 + 9 C 5.9017 6.0000 0.0983 3.9142 3.9142 -0.0000 + 10 O 8.2000 8.0000 -0.2000 2.3236 2.3236 -0.0000 + 11 O 8.1660 8.0000 -0.1660 2.3933 2.3933 0.0000 + 12 H 0.9509 1.0000 0.0491 0.9917 0.9917 -0.0000 + 13 H 0.8431 1.0000 0.1569 1.0117 1.0117 -0.0000 + 14 H 0.9445 1.0000 0.0555 0.9959 0.9959 0.0000 + 15 H 0.9420 1.0000 0.0580 1.0065 1.0065 -0.0000 + 16 H 0.9409 1.0000 0.0591 1.0131 1.0131 -0.0000 + 17 H 0.8311 1.0000 0.1689 0.9861 0.9861 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0654 B( 0-N , 3-C ) : 1.0266 B( 0-N , 13-H ) : 0.8916 +B( 1-C , 2-N ) : 1.0136 B( 1-C , 10-O ) : 2.0829 B( 2-N , 5-C ) : 1.1022 +B( 2-N , 9-C ) : 0.9548 B( 3-C , 4-C ) : 1.0034 B( 3-C , 11-O ) : 2.1841 +B( 4-C , 5-C ) : 1.3619 B( 4-C , 6-N ) : 1.1553 B( 5-C , 8-N ) : 1.3604 +B( 6-N , 7-C ) : 1.2127 B( 6-N , 17-H ) : 0.9025 B( 7-C , 8-N ) : 1.5716 +B( 7-C , 14-H ) : 0.9689 B( 9-C , 12-H ) : 0.9709 B( 9-C , 15-H ) : 0.9639 +B( 9-C , 16-H ) : 0.9585 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 19 sec + +Total time .... 19.838 sec +Sum of individual times .... 18.902 sec ( 95.3%) + +SCF preparation .... 0.057 sec ( 0.3%) +Fock matrix formation .... 18.669 sec ( 94.1%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 7.158 sec ( 38.3% of F) + XC integration .... 12.349 sec ( 66.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 4.670 sec ( 37.8% of XC) + Density eval. .... 2.808 sec ( 22.7% of XC) + XC-Functional eval. .... 0.768 sec ( 6.2% of XC) + XC-Potential eval. .... 3.657 sec ( 29.6% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.018 sec ( 0.1%) +Total Energy calculation .... 0.003 sec ( 0.0%) +Population analysis .... 0.006 sec ( 0.0%) +Orbital Transformation .... 0.017 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.071 sec ( 0.4%) +SOSCF solution .... 0.062 sec ( 0.3%) +Finished LeanSCF after 19.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.021437302 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.645440744176 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) +XC gradient ... done ( 5.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000316677 0.000244729 -0.000035289 + 2 C : 0.000409206 -0.000055903 -0.000036960 + 3 N : 0.000202810 -0.000335273 -0.000101925 + 4 C : 0.000128646 0.000449577 0.000010090 + 5 C : -0.000225164 0.000205620 0.000025035 + 6 C : -0.000242625 -0.000091678 -0.000004987 + 7 N : -0.000411525 0.000104240 0.000023437 + 8 C : -0.000437587 -0.000006362 0.000061899 + 9 N : -0.000437820 -0.000161924 0.000004354 + 10 C : 0.000119313 -0.000518954 -0.000013760 + 11 O : 0.000429877 -0.000086614 -0.000015716 + 12 O : 0.000104717 0.000445992 0.000022124 + 13 H : 0.000034143 -0.000124101 0.000037634 + 14 H : 0.000149705 0.000104973 -0.000029631 + 15 H : -0.000091518 -0.000013184 0.000007900 + 16 H : 0.000030154 -0.000094278 -0.000018268 + 17 H : 0.000012654 -0.000124152 -0.000018986 + 18 H : -0.000091663 0.000057290 0.000083048 + +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 ... 0.0015043964 +RMS gradient ... 0.0002047224 +MAX gradient ... 0.0005189538 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.046682675 0.039352946 -0.003302684 + 2 C : -0.020118303 -0.000201510 0.012380330 + 3 N : 0.018130787 -0.024213774 -0.020488926 + 4 C : -0.013986902 -0.012920328 0.004072637 + 5 C : -0.000296762 0.024759043 0.000397754 + 6 C : 0.011359301 -0.001373147 0.007773149 + 7 N : -0.003132754 -0.011283924 -0.018864670 + 8 C : -0.065687184 0.027735917 0.008252665 + 9 N : 0.009955371 -0.000308884 0.007666532 + 10 C : -0.004065663 -0.010093897 0.007605681 + 11 O : 0.003545897 -0.000688618 0.000171397 + 12 O : 0.002670327 -0.007909155 -0.001181946 + 13 H : -0.001619034 -0.000458601 -0.006778842 + 14 H : 0.003670892 0.005731649 -0.006635846 + 15 H : 0.001325048 -0.003664950 -0.002876908 + 16 H : -0.004576228 -0.001106753 0.001735903 + 17 H : 0.006192646 -0.003004066 0.001214024 + 18 H : 0.009949886 -0.020351946 0.008859751 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000069878 -0.0000198576 0.0000558854 + +Norm of the Cartesian gradient ... 0.1170787002 +RMS gradient ... 0.0159323931 +MAX gradient ... 0.0656871843 + +------- +TIMINGS +------- + +Total SCF gradient time .... 7.803 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.256 sec ( 3.3%) +RI-J Coulomb gradient .... 1.578 sec ( 20.2%) +XC gradient .... 5.937 sec ( 76.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.645440744 Eh +Current gradient norm .... 0.117078700 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 .... 0.924438063 +Lowest eigenvalues of augmented Hessian: + -0.030367254 0.014120152 0.016729474 0.016811980 0.016954983 +Length of the computed step .... 0.412501651 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013120 + iter: 5 x= -0.029822 g= 12.902128 f(x)= 0.206441 + iter: 10 x= -0.065735 g= 1.145806 f(x)= 0.000001 +The output lambda is .... -0.065735 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0314485451 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0584572088 RMS(Int)= 0.0315750972 + Iter 5: RMS(Cart)= 0.0000001955 RMS(Int)= 0.0000001611 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0111029157 0.0001000000 NO + MAX gradient 0.0318968692 0.0003000000 NO + RMS step 0.0314485451 0.0020000000 NO + MAX step 0.1056318918 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0267 Max(Angles) 3.74 + Max(Dihed) 6.05 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) 1.4456 0.026384 -0.0267 1.4189 + 2. B(N 2,C 1) 1.4427 0.023029 -0.0233 1.4194 + 3. B(C 3,N 0) 1.4419 0.016000 -0.0158 1.4260 + 4. B(C 4,C 3) 1.4528 0.008827 -0.0082 1.4446 + 5. B(C 5,C 4) 1.4001 0.007226 -0.0053 1.3948 + 6. B(C 5,N 2) 1.4137 0.025906 -0.0239 1.3898 + 7. B(N 6,C 4) 1.4115 0.015468 -0.0138 1.3977 + 8. B(C 7,N 6) 1.3881 -0.004364 0.0033 1.3915 + 9. B(N 8,C 7) 1.3588 0.029467 -0.0229 1.3360 + 10. B(N 8,C 5) 1.3914 0.024500 -0.0208 1.3706 + 11. B(C 9,N 2) 1.4768 0.014629 -0.0164 1.4604 + 12. B(O 10,C 1) 1.2235 0.003507 -0.0017 1.2218 + 13. B(O 11,C 3) 1.2221 -0.008070 0.0039 1.2260 + 14. B(H 12,C 9) 1.0993 -0.006633 0.0085 1.1078 + 15. B(H 13,N 0) 1.0300 0.007436 -0.0084 1.0216 + 16. B(H 14,C 7) 1.0944 -0.001096 0.0014 1.0958 + 17. B(H 15,C 9) 1.0986 -0.004037 0.0052 1.1037 + 18. B(H 16,C 9) 1.0979 -0.004236 0.0054 1.1033 + 19. B(H 17,N 6) 1.0300 -0.002635 0.0030 1.0330 + 20. A(C 1,N 0,H 13) 119.07 0.016109 -2.15 116.92 + 21. A(C 3,N 0,H 13) 119.07 0.011993 -1.56 117.50 + 22. A(C 1,N 0,C 3) 121.86 -0.028102 3.72 125.58 + 23. A(N 0,C 1,N 2) 120.09 0.018378 -2.34 117.75 + 24. A(N 0,C 1,O 10) 120.06 -0.010231 1.32 121.38 + 25. A(N 2,C 1,O 10) 119.68 -0.008296 1.11 120.78 + 26. A(C 1,N 2,C 9) 119.29 0.010238 -1.11 118.18 + 27. A(C 5,N 2,C 9) 119.45 -0.000479 0.26 119.70 + 28. A(C 1,N 2,C 5) 115.46 -0.010753 1.48 116.94 + 29. A(C 4,C 3,O 11) 126.18 -0.007174 0.88 127.06 + 30. A(N 0,C 3,O 11) 119.96 -0.012802 1.52 121.48 + 31. A(N 0,C 3,C 4) 113.86 0.019963 -2.39 111.46 + 32. A(C 3,C 4,N 6) 131.28 0.006716 -0.79 130.49 + 33. A(C 3,C 4,C 5) 123.27 -0.000740 0.07 123.34 + 34. A(C 5,C 4,N 6) 105.45 -0.005979 0.72 106.17 + 35. A(N 2,C 5,C 4) 122.56 0.000699 -0.11 122.45 + 36. A(C 4,C 5,N 8) 109.57 -0.012637 1.50 111.07 + 37. A(N 2,C 5,N 8) 127.80 0.011983 -1.39 126.41 + 38. A(C 4,N 6,H 17) 109.80 -0.013791 2.74 112.54 + 39. A(C 7,N 6,H 17) 109.80 -0.014661 2.89 112.69 + 40. A(C 4,N 6,C 7) 108.13 0.029744 -3.29 104.84 + 41. A(N 6,C 7,N 8) 109.45 -0.031897 3.74 113.18 + 42. A(N 8,C 7,H 14) 124.09 0.011734 -1.27 122.82 + 43. A(N 6,C 7,H 14) 126.46 0.020184 -2.47 123.98 + 44. A(C 5,N 8,C 7) 107.40 0.020789 -2.68 104.72 + 45. A(H 15,C 9,H 16) 108.47 -0.005964 0.98 109.45 + 46. A(H 12,C 9,H 16) 108.63 -0.002752 0.37 109.00 + 47. A(N 2,C 9,H 16) 109.74 0.006736 -1.02 108.72 + 48. A(H 12,C 9,H 15) 108.35 -0.001709 0.26 108.61 + 49. A(N 2,C 9,H 15) 109.41 0.001124 -0.17 109.24 + 50. A(N 2,C 9,H 12) 112.16 0.002133 -0.36 111.81 + 51. D(N 2,C 1,N 0,C 3) 19.11 0.002204 -1.58 17.52 + 52. D(N 2,C 1,N 0,H 13) -160.89 0.004204 -2.39 -163.29 + 53. D(O 10,C 1,N 0,H 13) 14.41 0.001706 -1.16 13.25 + 54. D(O 10,C 1,N 0,C 3) -165.59 -0.000293 -0.35 -165.94 + 55. D(C 9,N 2,C 1,N 0) -172.57 -0.000959 0.03 -172.54 + 56. D(C 5,N 2,C 1,N 0) -19.51 -0.003458 1.47 -18.05 + 57. D(C 5,N 2,C 1,O 10) 165.17 -0.000872 0.23 165.40 + 58. D(C 9,N 2,C 1,O 10) 12.11 0.001626 -1.21 10.90 + 59. D(O 11,C 3,N 0,H 13) -8.45 -0.001301 1.22 -7.23 + 60. D(O 11,C 3,N 0,C 1) 171.55 0.000699 0.41 171.96 + 61. D(C 4,C 3,N 0,C 1) -9.33 -0.000200 0.97 -8.37 + 62. D(C 4,C 3,N 0,H 13) 170.67 -0.002200 1.77 172.44 + 63. D(N 6,C 4,C 3,N 0) -178.57 -0.000746 0.94 -177.63 + 64. D(C 5,C 4,C 3,O 11) -179.42 0.001353 -0.15 -179.57 + 65. D(C 5,C 4,C 3,N 0) 1.52 0.002354 -0.75 0.78 + 66. D(N 6,C 4,C 3,O 11) 0.48 -0.001747 1.54 2.02 + 67. D(N 8,C 5,C 4,N 6) -0.30 0.000774 -0.98 -1.29 + 68. D(N 2,C 5,C 4,N 6) 176.76 0.002000 -0.99 175.76 + 69. D(N 2,C 5,C 4,C 3) -3.32 -0.000407 0.32 -3.00 + 70. D(N 8,C 5,N 2,C 9) -18.46 -0.000543 0.84 -17.61 + 71. D(N 8,C 5,N 2,C 1) -171.47 -0.001103 -0.21 -171.67 + 72. D(N 8,C 5,C 4,C 3) 179.62 -0.001633 0.33 179.95 + 73. D(C 4,C 5,N 2,C 9) 165.05 -0.001161 0.76 165.81 + 74. D(C 4,C 5,N 2,C 1) 12.04 -0.001721 -0.29 11.75 + 75. D(H 17,N 6,C 4,C 5) 120.17 -0.010446 5.51 125.68 + 76. D(H 17,N 6,C 4,C 3) -59.75 -0.007759 4.05 -55.70 + 77. D(C 7,N 6,C 4,C 5) 0.37 -0.002541 2.39 2.77 + 78. D(C 7,N 6,C 4,C 3) -179.54 0.000147 0.93 -178.61 + 79. D(H 14,C 7,N 6,C 4) 179.96 -0.001030 -0.01 179.96 + 80. D(N 8,C 7,N 6,H 17) -120.11 0.011067 -6.05 -126.16 + 81. D(N 8,C 7,N 6,C 4) -0.32 0.003708 -3.03 -3.35 + 82. D(H 14,C 7,N 6,H 17) 60.17 0.006328 -3.03 57.14 + 83. D(C 5,N 8,C 7,H 14) 179.85 0.001376 -0.55 179.30 + 84. D(C 5,N 8,C 7,N 6) 0.13 -0.003260 2.39 2.52 + 85. D(C 7,N 8,C 5,C 4) 0.12 0.001529 -0.85 -0.73 + 86. D(C 7,N 8,C 5,N 2) -176.75 0.000705 -0.89 -177.64 + 87. D(H 16,C 9,N 2,C 1) -169.52 -0.000003 0.32 -169.20 + 88. D(H 15,C 9,N 2,C 5) 157.40 0.002640 -1.00 156.40 + 89. D(H 15,C 9,N 2,C 1) -50.62 -0.002557 0.81 -49.82 + 90. D(H 12,C 9,N 2,C 5) -82.34 0.002628 -1.02 -83.36 + 91. D(H 12,C 9,N 2,C 1) 69.63 -0.002569 0.78 70.42 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.686 %) +Internal coordinates : 0.000 s ( 0.857 %) +B/P matrices and projection : 0.001 s (21.792 %) +Hessian update/contruction : 0.000 s ( 8.129 %) +Making the step : 0.002 s (41.797 %) +Converting the step to Cartesian: 0.000 s ( 6.317 %) +Storing new data : 0.000 s ( 2.865 %) +Checking convergence : 0.000 s ( 1.690 %) +Final printing : 0.001 s (15.867 %) +Total time : 0.004 s + +Time for energy+gradient : 29.541 s +Time for complete geometry iter : 29.594 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.532041 0.654862 -0.212524 + C 1.689927 -0.755315 -0.216159 + N 0.520586 -1.551018 -0.336230 + C 0.312954 1.353029 0.032899 + C -0.811607 0.448264 0.092534 + C -0.692372 -0.933300 -0.056130 + N -2.174637 0.704341 0.265798 + C -2.775375 -0.550805 0.271864 + N -1.913805 -1.546631 0.046121 + C 0.650667 -2.996684 -0.175046 + O 2.796773 -1.271620 -0.182484 + O 0.288131 2.572002 0.161514 + H 0.866024 -3.275886 0.875127 + H 2.368313 1.214122 -0.390062 + H -3.852459 -0.713369 0.391044 + H 1.474913 -3.360917 -0.812377 + H -0.293686 -3.474202 -0.487284 + H -2.370199 1.245232 1.123844 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.895138 1.237509 -0.401613 + 1 C 6.0000 0 12.011 3.193498 -1.427339 -0.408482 + 2 N 7.0000 0 14.007 0.983764 -2.931000 -0.635383 + 3 C 6.0000 0 12.011 0.591397 2.556853 0.062170 + 4 C 6.0000 0 12.011 -1.533716 0.847097 0.174865 + 5 C 6.0000 0 12.011 -1.308393 -1.763681 -0.106070 + 6 N 7.0000 0 14.007 -4.109468 1.331012 0.502286 + 7 C 6.0000 0 12.011 -5.244698 -1.040871 0.513748 + 8 N 7.0000 0 14.007 -3.616568 -2.922709 0.087156 + 9 C 6.0000 0 12.011 1.229582 -5.662912 -0.330789 + 10 O 8.0000 0 15.999 5.285134 -2.403013 -0.344846 + 11 O 8.0000 0 15.999 0.544488 4.860379 0.305216 + 12 H 1.0000 0 1.008 1.636547 -6.190527 1.653750 + 13 H 1.0000 0 1.008 4.475462 2.294358 -0.737111 + 14 H 1.0000 0 1.008 -7.280093 -1.348072 0.738967 + 15 H 1.0000 0 1.008 2.787182 -6.351213 -1.535169 + 16 H 1.0000 0 1.008 -0.554986 -6.565290 -0.920833 + 17 H 1.0000 0 1.008 -4.479027 2.353147 2.123758 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418992547998 0.00000000 0.00000000 + N 2 1 0 1.419478277618 117.75135953 0.00000000 + C 1 2 3 1.426129048182 125.59597426 17.51812270 + C 4 1 2 1.444573402926 111.46566000 351.64495868 + C 3 2 1 1.389711670229 116.92299893 341.94360631 + N 5 4 1 1.397656663609 130.50768417 182.37214257 + C 7 5 4 1.391515667753 104.85039793 181.34361359 + N 8 7 5 1.336012790139 113.15272850 356.60375394 + C 3 2 1 1.460428350078 118.17611942 187.45993528 + O 2 1 3 1.221806970761 121.37755494 176.53228022 + O 4 1 2 1.225990808946 121.47408161 171.97405136 + H 10 3 2 1.107788444013 111.80386201 70.40820012 + H 1 2 3 1.021587969217 116.90508644 196.72100429 + H 8 7 5 1.095783718667 123.96159710 179.93639631 + H 10 3 2 1.103738107869 109.23541403 310.17361987 + H 10 3 2 1.103321107905 108.72065565 190.79515209 + H 7 5 4 1.032981264901 112.55306460 304.27215747 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.681507301792 0.00000000 0.00000000 + N 2 1 0 2.682425197749 117.75135953 0.00000000 + C 1 2 3 2.694993332694 125.59597426 17.51812270 + C 4 1 2 2.729848111876 111.46566000 351.64495868 + C 3 2 1 2.626174461846 116.92299893 341.94360631 + N 5 4 1 2.641188323471 130.50768417 182.37214257 + C 7 5 4 2.629583523114 104.85039793 181.34361359 + N 8 7 5 2.524698284778 113.15272850 356.60375394 + C 3 2 1 2.759809619862 118.17611942 187.45993528 + O 2 1 3 2.308880563254 121.37755494 176.53228022 + O 4 1 2 2.316786871612 121.47408161 171.97405136 + H 10 3 2 2.093416773507 111.80386201 70.40820012 + H 1 2 3 1.930521483528 116.90508644 196.72100429 + H 8 7 5 2.070731130290 123.96159710 179.93639631 + H 10 3 2 2.085762747444 109.23541403 310.17361987 + H 10 3 2 2.084974731716 108.72065565 190.79515209 + H 7 5 4 1.952051692135 112.55306460 304.27215747 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3677 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9623 + la=0 lb=0: 1044 shell pairs + la=1 lb=0: 1308 shell pairs + la=1 lb=1: 433 shell pairs + la=2 lb=0: 495 shell pairs + la=2 lb=1: 326 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.42 + MB left = 4087.58 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 697.440676377903 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.392e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 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 ... 91553 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6375530253046691 0.00e+00 4.02e-04 7.28e-03 2.12e-02 0.700 1.3 + 2 -600.6389583826442049 -1.41e-03 3.48e-04 6.51e-03 1.63e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6399839991638601 -1.03e-03 2.55e-04 4.87e-03 1.17e-02 0.700 1.1 + 4 -600.6406926269369251 -7.09e-04 6.18e-04 1.15e-02 8.35e-03 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6423630377009886 -1.67e-03 4.02e-05 1.23e-03 1.07e-03 1.1 + *** Restarting incremental Fock matrix formation *** + 6 -600.6423646297080268 -1.59e-06 7.09e-05 2.70e-03 3.18e-04 1.3 + 7 -600.6423485065161003 1.61e-05 5.54e-05 2.04e-03 1.01e-03 1.0 + 8 -600.6423669571111077 -1.85e-05 2.56e-05 6.25e-04 8.82e-05 1.0 + 9 -600.6423656205506632 1.34e-06 1.85e-05 5.06e-04 1.84e-04 1.0 + 10 -600.6423673553119897 -1.73e-06 1.31e-05 3.39e-04 5.85e-05 1.0 + 11 -600.6423669584251002 3.97e-07 8.89e-06 2.15e-04 1.17e-04 1.0 + 12 -600.6423674396085062 -4.81e-07 2.83e-06 7.49e-05 1.24e-05 1.0 + 13 -600.6423674207701424 1.88e-08 1.92e-06 4.99e-05 2.59e-05 0.9 + 14 -600.6423674469026537 -2.61e-08 1.14e-06 3.23e-05 4.96e-06 0.9 + 15 -600.6423674410807507 5.82e-09 8.14e-07 1.95e-05 9.89e-06 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.64236744699838 Eh -16344.30975 eV + +Components: +Nuclear Repulsion : 697.44067637790272 Eh 18978.32564 eV +Electronic Energy : -1298.08304382490132 Eh -35322.63539 eV +One Electron Energy: -2201.13752058097862 Eh -59895.99699 eV +Two Electron Energy: 903.05447675607741 Eh 24573.36160 eV + +Virial components: +Potential Energy : -1195.73620842324954 Eh -32537.63641 eV +Kinetic Energy : 595.09384097625104 Eh 16193.32667 eV +Virial Ratio : 2.00932378406344 + +DFT components: +N(Alpha) : 43.000013934110 electrons +N(Beta) : 43.000013934110 electrons +N(Total) : 86.000027868221 electrons +E(X) : -75.912385876834 Eh +E(C) : -2.942597653640 Eh +E(XC) : -78.854983530474 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.8219e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9464e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.1428e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0652e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.8896e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1169e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 16 sec +Finished LeanSCF after 16.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021716467 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.664083913502 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) +XC gradient ... done ( 6.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000310600 0.000241076 -0.000034854 + 2 C : 0.000402295 -0.000065661 -0.000038208 + 3 N : 0.000201282 -0.000323422 -0.000099191 + 4 C : 0.000123739 0.000451299 0.000011291 + 5 C : -0.000275941 0.000170737 0.000030698 + 6 C : -0.000381205 -0.000039489 0.000024092 + 7 N : -0.000401242 0.000092104 0.000012323 + 8 C : -0.000259898 -0.000002053 0.000041205 + 9 N : -0.000435925 -0.000185108 0.000002828 + 10 C : 0.000119980 -0.000516729 -0.000016138 + 11 O : 0.000431473 -0.000090830 -0.000019393 + 12 O : 0.000107423 0.000450184 0.000022305 + 13 H : 0.000036414 -0.000124925 0.000036433 + 14 H : 0.000158768 0.000108167 -0.000027995 + 15 H : -0.000088507 -0.000013492 0.000008645 + 16 H : 0.000033178 -0.000094483 -0.000019236 + 17 H : 0.000011869 -0.000125023 -0.000019460 + 18 H : -0.000094303 0.000067647 0.000084655 + +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 ... 0.0014888738 +RMS gradient ... 0.0002026101 +MAX gradient ... 0.0005167293 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.027117123 0.020064502 -0.000869289 + 2 C : -0.012370660 -0.000428790 0.009287331 + 3 N : 0.006748857 -0.012421092 -0.015989424 + 4 C : -0.007203529 -0.009789199 0.001882928 + 5 C : -0.005054387 0.010996268 0.001327443 + 6 C : -0.001254644 -0.004302987 0.008993233 + 7 N : -0.001418380 0.006940724 -0.021509153 + 8 C : -0.019665109 0.012389576 0.005727918 + 9 N : 0.008767589 -0.003153131 0.002633964 + 10 C : -0.001614040 0.000802238 0.005796765 + 11 O : -0.001561472 0.000095073 0.000811860 + 12 O : 0.000382946 -0.002142948 0.000134243 + 13 H : -0.000712625 -0.000441924 -0.001429935 + 14 H : -0.002325358 0.000761399 -0.005227461 + 15 H : 0.001606108 -0.003483148 -0.003046579 + 16 H : -0.001354619 -0.000878645 -0.000488173 + 17 H : 0.001710916 -0.001600601 -0.000275445 + 18 H : 0.008201284 -0.013407314 0.012239773 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000143168 0.0000050932 -0.0000043832 + +Norm of the Cartesian gradient ... 0.0626395830 +RMS gradient ... 0.0085241676 +MAX gradient ... 0.0271171230 + +------- +TIMINGS +------- + +Total SCF gradient time .... 7.975 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.253 sec ( 3.2%) +RI-J Coulomb gradient .... 1.589 sec ( 19.9%) +XC gradient .... 6.102 sec ( 76.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.664083914 Eh +Current gradient norm .... 0.062639583 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 .... 0.901350623 +Lowest eigenvalues of augmented Hessian: + -0.014198815 0.014120176 0.016797227 0.016822211 0.017088697 +Length of the computed step .... 0.480490180 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013120 + iter: 5 x= -0.019342 g= 20.224352 f(x)= 0.242564 + iter: 10 x= -0.042976 g= 2.135701 f(x)= 0.000001 +The output lambda is .... -0.042976 (12 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0314485451 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0467215445 RMS(Int)= 0.6591212695 + Iter 5: RMS(Cart)= 0.0000005653 RMS(Int)= 0.0000004859 +done +Storing new coordinates .... done +The predicted energy change is .... -0.006993194 +Previously predicted energy change .... -0.015999033 +Actually observed energy change .... -0.018643169 +Ratio of predicted to observed change .... 1.165268499 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0186431693 0.0000050000 NO + RMS gradient 0.0044399862 0.0001000000 NO + MAX gradient 0.0154164287 0.0003000000 NO + RMS step 0.0314485451 0.0020000000 NO + MAX step 0.1163875597 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0176 Max(Angles) 3.42 + Max(Dihed) 6.67 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) 1.4190 0.010414 -0.0176 1.4014 + 2. B(N 2,C 1) 1.4195 0.006882 -0.0117 1.4077 + 3. B(C 3,N 0) 1.4261 0.005723 -0.0096 1.4166 + 4. B(C 4,C 3) 1.4446 0.001461 -0.0026 1.4420 + 5. B(C 5,C 4) 1.3946 0.004600 -0.0055 1.3891 + 6. B(C 5,N 2) 1.3897 0.006288 -0.0103 1.3794 + 7. B(N 6,C 4) 1.3977 -0.001078 0.0001 1.3978 + 8. B(C 7,N 6) 1.3915 -0.000285 -0.0004 1.3911 + 9. B(N 8,C 7) 1.3360 0.010857 -0.0142 1.3218 + 10. B(N 8,C 5) 1.3706 0.001304 -0.0018 1.3688 + 11. B(C 9,N 2) 1.4604 0.002319 -0.0046 1.4558 + 12. B(O 10,C 1) 1.2218 -0.001432 0.0009 1.2227 + 13. B(O 11,C 3) 1.2260 -0.002124 0.0019 1.2279 + 14. B(H 12,C 9) 1.1078 -0.001383 0.0030 1.1108 + 15. B(H 13,N 0) 1.0216 -0.000578 0.0008 1.0223 + 16. B(H 14,C 7) 1.0958 -0.001393 0.0028 1.0986 + 17. B(H 15,C 9) 1.1037 -0.000440 0.0010 1.1047 + 18. B(H 16,C 9) 1.1033 -0.000694 0.0015 1.1048 + 19. B(H 17,N 6) 1.0330 0.001594 -0.0027 1.0302 + 20. A(C 1,N 0,H 13) 116.91 0.009058 -1.99 114.92 + 21. A(C 3,N 0,H 13) 117.49 0.006376 -1.37 116.13 + 22. A(C 1,N 0,C 3) 125.60 -0.015416 3.35 128.94 + 23. A(N 0,C 1,N 2) 117.75 0.010652 -2.15 115.60 + 24. A(N 0,C 1,O 10) 121.38 -0.004708 1.00 122.38 + 25. A(N 2,C 1,O 10) 120.78 -0.006031 1.23 122.01 + 26. A(C 1,N 2,C 9) 118.18 0.004580 -0.62 117.56 + 27. A(C 5,N 2,C 9) 119.70 -0.000987 0.55 120.25 + 28. A(C 1,N 2,C 5) 116.92 -0.004800 1.31 118.24 + 29. A(C 4,C 3,O 11) 127.06 -0.004266 0.84 127.90 + 30. A(N 0,C 3,O 11) 121.47 -0.004925 0.99 122.47 + 31. A(N 0,C 3,C 4) 111.47 0.009187 -1.83 109.64 + 32. A(C 3,C 4,N 6) 130.51 0.000888 -0.08 130.43 + 33. A(C 3,C 4,C 5) 123.33 0.000346 -0.02 123.31 + 34. A(C 5,C 4,N 6) 106.15 -0.001202 0.09 106.24 + 35. A(N 2,C 5,C 4) 122.44 -0.000571 0.05 122.49 + 36. A(C 4,C 5,N 8) 111.05 -0.001768 0.45 111.49 + 37. A(N 2,C 5,N 8) 126.44 0.002360 -0.48 125.96 + 38. A(C 4,N 6,H 17) 112.55 -0.007539 3.42 115.97 + 39. A(C 7,N 6,H 17) 112.77 -0.007409 3.37 116.13 + 40. A(C 4,N 6,C 7) 104.85 0.007256 -1.12 103.74 + 41. A(N 6,C 7,N 8) 113.15 -0.008027 1.37 114.52 + 42. A(N 8,C 7,H 14) 122.80 0.000118 0.18 122.97 + 43. A(N 6,C 7,H 14) 123.96 0.008016 -1.60 122.37 + 44. A(C 5,N 8,C 7) 104.70 0.003779 -0.85 103.85 + 45. A(H 15,C 9,H 16) 109.45 -0.003052 0.90 110.35 + 46. A(H 12,C 9,H 16) 109.00 -0.000609 0.11 109.11 + 47. A(N 2,C 9,H 16) 108.72 0.002432 -0.56 108.16 + 48. A(H 12,C 9,H 15) 108.61 -0.000298 -0.01 108.60 + 49. A(N 2,C 9,H 15) 109.24 0.000220 -0.05 109.19 + 50. A(N 2,C 9,H 12) 111.80 0.001187 -0.35 111.46 + 51. D(N 2,C 1,N 0,C 3) 17.52 0.002221 -2.50 15.02 + 52. D(N 2,C 1,N 0,H 13) -163.28 0.003803 -3.71 -166.99 + 53. D(O 10,C 1,N 0,H 13) 13.25 0.001979 -2.26 11.00 + 54. D(O 10,C 1,N 0,C 3) -165.95 0.000397 -1.05 -167.00 + 55. D(C 9,N 2,C 1,N 0) -172.54 -0.000055 -0.30 -172.84 + 56. D(C 5,N 2,C 1,N 0) -18.06 -0.003126 2.58 -15.48 + 57. D(C 5,N 2,C 1,O 10) 165.39 -0.001357 1.15 166.54 + 58. D(C 9,N 2,C 1,O 10) 10.91 0.001714 -1.74 9.17 + 59. D(O 11,C 3,N 0,H 13) -7.22 -0.001498 1.92 -5.31 + 60. D(O 11,C 3,N 0,C 1) 171.97 0.000110 0.70 172.68 + 61. D(C 4,C 3,N 0,C 1) -8.36 -0.000600 1.20 -7.15 + 62. D(C 4,C 3,N 0,H 13) 172.45 -0.002208 2.41 174.86 + 63. D(N 6,C 4,C 3,N 0) -177.63 -0.000379 0.89 -176.74 + 64. D(C 5,C 4,C 3,O 11) -179.54 0.000607 -0.02 -179.56 + 65. D(C 5,C 4,C 3,N 0) 0.81 0.001364 -0.55 0.26 + 66. D(N 6,C 4,C 3,O 11) 2.02 -0.001137 1.42 3.44 + 67. D(N 8,C 5,C 4,N 6) -1.32 0.000339 -0.95 -2.27 + 68. D(N 2,C 5,C 4,N 6) 175.76 0.000826 -0.69 175.07 + 69. D(N 2,C 5,C 4,C 3) -3.00 -0.000578 0.44 -2.56 + 70. D(N 8,C 5,N 2,C 9) -17.59 -0.001231 1.82 -15.77 + 71. D(N 8,C 5,N 2,C 1) -171.67 0.000430 -0.75 -172.42 + 72. D(N 8,C 5,C 4,C 3) 179.92 -0.001065 0.18 180.10 + 73. D(C 4,C 5,N 2,C 9) 165.80 -0.001653 1.48 167.28 + 74. D(C 4,C 5,N 2,C 1) 11.72 0.000008 -1.09 10.63 + 75. D(H 17,N 6,C 4,C 5) 125.63 -0.009004 6.63 132.26 + 76. D(H 17,N 6,C 4,C 3) -55.73 -0.007474 5.38 -50.35 + 77. D(C 7,N 6,C 4,C 5) 2.70 -0.000313 1.27 3.97 + 78. D(C 7,N 6,C 4,C 3) -178.66 0.001217 0.02 -178.64 + 79. D(H 14,C 7,N 6,C 4) 179.94 -0.001288 0.04 179.98 + 80. D(N 8,C 7,N 6,H 17) -126.19 0.009459 -6.67 -132.86 + 81. D(N 8,C 7,N 6,C 4) -3.40 0.000688 -1.28 -4.68 + 82. D(H 14,C 7,N 6,H 17) 57.14 0.007483 -5.34 51.80 + 83. D(C 5,N 8,C 7,H 14) 179.29 0.001657 -0.62 178.66 + 84. D(C 5,N 8,C 7,N 6) 2.57 -0.000599 0.70 3.27 + 85. D(C 7,N 8,C 5,C 4) -0.71 0.000052 0.20 -0.51 + 86. D(C 7,N 8,C 5,N 2) -177.65 -0.000347 -0.10 -177.75 + 87. D(H 16,C 9,N 2,C 1) -169.20 -0.000123 0.76 -168.44 + 88. D(H 15,C 9,N 2,C 5) 156.42 0.001847 -1.69 154.73 + 89. D(H 15,C 9,N 2,C 1) -49.83 -0.002249 1.50 -48.33 + 90. D(H 12,C 9,N 2,C 5) -83.35 0.002377 -1.95 -85.30 + 91. D(H 12,C 9,N 2,C 1) 70.41 -0.001719 1.23 71.64 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.672 %) +Internal coordinates : 0.000 s ( 0.964 %) +B/P matrices and projection : 0.001 s (25.810 %) +Hessian update/contruction : 0.000 s ( 8.526 %) +Making the step : 0.001 s (41.080 %) +Converting the step to Cartesian: 0.000 s ( 3.182 %) +Storing new data : 0.000 s ( 1.606 %) +Checking convergence : 0.000 s ( 1.547 %) +Final printing : 0.001 s (16.584 %) +Total time : 0.003 s + +Time for energy+gradient : 25.954 s +Time for complete geometry iter : 25.985 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.500113 0.619302 -0.199962 + C 1.692005 -0.768788 -0.226349 + N 0.519379 -1.542941 -0.312486 + C 0.310103 1.349815 0.039266 + C -0.809348 0.443556 0.108236 + C -0.686321 -0.932160 -0.037230 + N -2.174686 0.699638 0.263934 + C -2.747122 -0.568163 0.288771 + N -1.898854 -1.557852 0.069225 + C 0.655325 -2.986609 -0.183477 + O 2.804356 -1.276334 -0.215036 + O 0.300334 2.571362 0.163367 + H 0.894363 -3.280512 0.860698 + H 2.346262 1.173671 -0.347917 + H -3.828914 -0.722473 0.402048 + H 1.470416 -3.334830 -0.842883 + H -0.302780 -3.450420 -0.479420 + H -2.428444 1.325843 1.041663 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.834803 1.170310 -0.377874 + 1 C 6.0000 0 12.011 3.197426 -1.452799 -0.427737 + 2 N 7.0000 0 14.007 0.981484 -2.915736 -0.590513 + 3 C 6.0000 0 12.011 0.586011 2.550781 0.074202 + 4 C 6.0000 0 12.011 -1.529447 0.838200 0.204537 + 5 C 6.0000 0 12.011 -1.296959 -1.761528 -0.070354 + 6 N 7.0000 0 14.007 -4.109561 1.322123 0.498764 + 7 C 6.0000 0 12.011 -5.191308 -1.073672 0.545699 + 8 N 7.0000 0 14.007 -3.588313 -2.943914 0.130815 + 9 C 6.0000 0 12.011 1.238385 -5.643872 -0.346722 + 10 O 8.0000 0 15.999 5.299465 -2.411921 -0.406359 + 11 O 8.0000 0 15.999 0.567549 4.859170 0.308719 + 12 H 1.0000 0 1.008 1.690101 -6.199270 1.626484 + 13 H 1.0000 0 1.008 4.433792 2.217917 -0.657468 + 14 H 1.0000 0 1.008 -7.235599 -1.365276 0.759760 + 15 H 1.0000 0 1.008 2.778683 -6.301915 -1.592818 + 16 H 1.0000 0 1.008 -0.572172 -6.520349 -0.905972 + 17 H 1.0000 0 1.008 -4.589093 2.505480 1.968458 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.401539293598 0.00000000 0.00000000 + N 2 1 0 1.407758497346 115.57845415 0.00000000 + C 1 2 3 1.416687362307 128.96813518 15.02672483 + C 4 1 2 1.441954989338 109.64060187 352.90239859 + C 3 2 1 1.379322972098 118.19033580 344.46480446 + N 5 4 1 1.397843604547 130.42704464 183.27965435 + C 7 5 4 1.391264372745 103.70545751 181.34158650 + N 8 7 5 1.321834357686 114.53654039 355.33621433 + C 3 2 1 1.455782034121 117.52488614 187.10572768 + O 2 1 3 1.222724611312 122.37731068 177.93908264 + O 4 1 2 1.227873414066 122.46218010 172.73459658 + H 10 3 2 1.110774748933 111.45637457 71.61514249 + H 1 2 3 1.022342198027 114.89819960 193.06299063 + H 8 7 5 1.098597978116 122.34343761 179.97436835 + H 10 3 2 1.104738327460 109.18313557 311.64458115 + H 10 3 2 1.104839093015 108.15494166 191.55056816 + H 7 5 4 1.030237074059 115.85013275 309.68259983 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.648525430830 0.00000000 0.00000000 + N 2 1 0 2.660278022685 115.57845415 0.00000000 + C 1 2 3 2.677151132148 128.96813518 15.02672483 + C 4 1 2 2.724900027290 109.64060187 352.90239859 + C 3 2 1 2.606542667492 118.19033580 344.46480446 + N 5 4 1 2.641541590648 130.42704464 183.27965435 + C 7 5 4 2.629108644369 103.70545751 181.34158650 + N 8 7 5 2.497904930435 114.53654039 355.33621433 + C 3 2 1 2.751029355172 117.52488614 187.10572768 + O 2 1 3 2.310614652585 122.37731068 177.93908264 + O 4 1 2 2.320344479707 122.46218010 172.73459658 + H 10 3 2 2.099060071958 111.45637457 71.61514249 + H 1 2 3 1.931946769422 114.89819960 193.06299063 + H 8 7 5 2.076049309918 122.34343761 179.97436835 + H 10 3 2 2.087652888545 109.18313557 311.64458115 + H 10 3 2 2.087843307849 108.15494166 191.55056816 + H 7 5 4 1.946865922983 115.85013275 309.68259983 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3680 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9640 + la=0 lb=0: 1044 shell pairs + la=1 lb=0: 1308 shell pairs + la=1 lb=1: 434 shell pairs + la=2 lb=0: 495 shell pairs + la=2 lb=1: 328 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.42 + MB left = 4087.58 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.877090351489 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.252e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91536 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5085 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6459571619575399 0.00e+00 3.07e-04 8.64e-03 1.99e-02 0.700 1.3 + 2 -600.6470314564401178 -1.07e-03 2.71e-04 7.85e-03 1.53e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6478364439576580 -8.05e-04 2.02e-04 5.72e-03 1.11e-02 0.700 1.1 + 4 -600.6483992276430399 -5.63e-04 4.86e-04 1.39e-02 7.89e-03 0.000 1.0 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6497169554747870 -1.32e-03 2.19e-05 4.23e-04 3.45e-04 1.1 + *** Restarting incremental Fock matrix formation *** + 6 -600.6497176310897430 -6.76e-07 3.06e-05 7.30e-04 1.47e-04 1.3 + 7 -600.6497151461073827 2.48e-06 2.26e-05 6.13e-04 3.46e-04 1.0 + 8 -600.6497182297214295 -3.08e-06 9.11e-06 2.34e-04 3.14e-05 1.2 + 9 -600.6497181104318770 1.19e-07 5.91e-06 1.68e-04 7.21e-05 1.0 + 10 -600.6497182938262540 -1.83e-07 5.75e-06 1.72e-04 2.90e-05 1.0 + 11 -600.6497182327952942 6.10e-08 4.13e-06 1.32e-04 5.01e-05 0.9 + 12 -600.6497183068972845 -7.41e-08 1.79e-06 4.58e-05 6.76e-06 0.9 + 13 -600.6497182953862648 1.15e-08 1.29e-06 3.35e-05 1.47e-05 0.9 + 14 -600.6497183075625799 -1.22e-08 5.98e-07 1.55e-05 2.24e-06 0.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.64971830679201 Eh -16344.50977 eV + +Components: +Nuclear Repulsion : 699.87709035148919 Eh 19044.62384 eV +Electronic Energy : -1300.52680865828142 Eh -35389.13361 eV +One Electron Energy: -2205.93397237041199 Eh -60026.51508 eV +Two Electron Energy: 905.40716371213068 Eh 24637.38146 eV + +Virial components: +Potential Energy : -1195.87609338089123 Eh -32541.44288 eV +Kinetic Energy : 595.22637507409911 Eh 16196.93310 eV +Virial Ratio : 2.00911139603318 + +DFT components: +N(Alpha) : 43.000007391339 electrons +N(Beta) : 43.000007391339 electrons +N(Total) : 86.000014782677 electrons +E(X) : -75.946307427282 Eh +E(C) : -2.945878127740 Eh +E(XC) : -78.892185555021 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.2176e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5477e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.9830e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.4529e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2442e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0024e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021799975 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.671518281383 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) +XC gradient ... done ( 6.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000299446 0.000236489 -0.000035494 + 2 C : 0.000391194 -0.000071591 -0.000041298 + 3 N : 0.000200723 -0.000312616 -0.000092744 + 4 C : 0.000120532 0.000448902 0.000011951 + 5 C : -0.000337367 0.000126343 0.000038691 + 6 C : -0.000559966 0.000018176 0.000059541 + 7 N : -0.000381587 0.000062266 0.000003349 + 8 C : -0.000022992 0.000004695 0.000008911 + 9 N : -0.000433798 -0.000189541 0.000008332 + 10 C : 0.000118510 -0.000512134 -0.000019474 + 11 O : 0.000431307 -0.000090068 -0.000026193 + 12 O : 0.000110534 0.000451760 0.000021876 + 13 H : 0.000037068 -0.000125184 0.000035289 + 14 H : 0.000161564 0.000107826 -0.000023962 + 15 H : -0.000082185 -0.000013014 0.000008463 + 16 H : 0.000034533 -0.000094847 -0.000020715 + 17 H : 0.000011321 -0.000125908 -0.000019790 + 18 H : -0.000098837 0.000078446 0.000083267 + +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 ... 0.0015146901 +RMS gradient ... 0.0002061232 +MAX gradient ... 0.0005599665 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.006288501 0.001754690 0.001413749 + 2 C : -0.005683669 0.001400268 0.005422524 + 3 N : 0.000228964 -0.001339509 -0.012185154 + 4 C : -0.000945992 -0.006006321 0.000075567 + 5 C : -0.000108729 -0.000794986 0.000798511 + 6 C : -0.002556635 -0.001560065 0.007500257 + 7 N : -0.004931928 0.014692646 -0.018732061 + 8 C : 0.003512980 -0.000076479 0.003044225 + 9 N : 0.001410444 0.000301800 0.002843219 + 10 C : 0.000853234 0.003511550 0.003889503 + 11 O : -0.000619212 -0.000275792 0.001715180 + 12 O : -0.000854866 0.001415359 0.000927206 + 13 H : -0.000310598 -0.000293349 0.000386333 + 14 H : -0.001968976 -0.000194826 -0.004477744 + 15 H : 0.000229647 -0.002449945 -0.002938660 + 16 H : -0.000262501 -0.000451547 -0.000664407 + 17 H : -0.000054641 -0.000277658 -0.000404320 + 18 H : 0.005773976 -0.009355836 0.011386072 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000274522 0.0000530527 -0.0000634598 + +Norm of the Cartesian gradient ... 0.0362022818 +RMS gradient ... 0.0049265065 +MAX gradient ... 0.0187320610 + +------- +TIMINGS +------- + +Total SCF gradient time .... 8.486 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.259 sec ( 3.0%) +RI-J Coulomb gradient .... 1.610 sec ( 19.0%) +XC gradient .... 6.586 sec ( 77.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.671518281 Eh +Current gradient norm .... 0.036202282 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 .... 0.894260372 +Lowest eigenvalues of augmented Hessian: + -0.008151219 0.014120185 0.016801800 0.016885781 0.017071062 +Length of the computed step .... 0.500466187 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.013120 + iter: 5 x= -0.006019 g= 48.749297 f(x)= 0.278664 + iter: 10 x= -0.011422 g= 12.381615 f(x)= 0.000000 +The output lambda is .... -0.011422 (11 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0471728177 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0657471799 RMS(Int)= 0.0475811015 + Iter 5: RMS(Cart)= 0.0000048300 RMS(Int)= 0.0000042647 +done +Storing new coordinates .... done +The predicted energy change is .... -0.004863893 +Previously predicted energy change .... -0.006993194 +Actually observed energy change .... -0.007434368 +Ratio of predicted to observed change .... 1.063086192 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0074343679 0.0000050000 NO + RMS gradient 0.0021009536 0.0001000000 NO + MAX gradient 0.0076065338 0.0003000000 NO + RMS step 0.0471728177 0.0020000000 NO + MAX step 0.1791790810 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0044 Max(Angles) 4.13 + Max(Dihed) 10.27 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) 1.4015 -0.001444 -0.0039 1.3976 + 2. B(N 2,C 1) 1.4078 -0.001724 -0.0021 1.4057 + 3. B(C 3,N 0) 1.4167 -0.000529 -0.0026 1.4141 + 4. B(C 4,C 3) 1.4420 -0.002230 0.0020 1.4440 + 5. B(C 5,C 4) 1.3888 -0.000861 -0.0009 1.3880 + 6. B(C 5,N 2) 1.3793 -0.001769 -0.0028 1.3766 + 7. B(N 6,C 4) 1.3978 -0.002025 0.0003 1.3982 + 8. B(C 7,N 6) 1.3913 0.002147 -0.0041 1.3872 + 9. B(N 8,C 7) 1.3218 -0.001902 -0.0031 1.3187 + 10. B(N 8,C 5) 1.3686 -0.003781 0.0044 1.3730 + 11. B(C 9,N 2) 1.4558 -0.002164 0.0015 1.4573 + 12. B(O 10,C 1) 1.2227 -0.000433 0.0004 1.2231 + 13. B(O 11,C 3) 1.2279 0.001509 -0.0003 1.2276 + 14. B(H 12,C 9) 1.1108 0.000374 0.0007 1.1115 + 15. B(H 13,N 0) 1.0223 -0.001087 0.0015 1.0238 + 16. B(H 14,C 7) 1.0986 -0.000185 0.0012 1.0998 + 17. B(H 15,C 9) 1.1047 0.000346 -0.0000 1.1047 + 18. B(H 16,C 9) 1.1048 0.000272 0.0003 1.1051 + 19. B(H 17,N 6) 1.0302 0.001486 -0.0033 1.0269 + 20. A(C 1,N 0,H 13) 114.90 0.002378 -1.35 113.55 + 21. A(C 3,N 0,H 13) 116.11 0.001530 -0.93 115.18 + 22. A(C 1,N 0,C 3) 128.97 -0.003883 2.26 131.23 + 23. A(N 0,C 1,N 2) 115.58 0.002677 -1.24 114.34 + 24. A(N 0,C 1,O 10) 122.38 -0.000823 0.52 122.90 + 25. A(N 2,C 1,O 10) 122.01 -0.001874 0.76 122.77 + 26. A(C 1,N 2,C 9) 117.52 -0.000034 0.30 117.83 + 27. A(C 5,N 2,C 9) 120.20 -0.000570 0.85 121.05 + 28. A(C 1,N 2,C 5) 118.19 -0.000412 1.06 119.25 + 29. A(C 4,C 3,O 11) 127.90 -0.001976 0.66 128.56 + 30. A(N 0,C 3,O 11) 122.46 0.000209 0.33 122.80 + 31. A(N 0,C 3,C 4) 109.64 0.001769 -0.99 108.65 + 32. A(C 3,C 4,N 6) 130.43 -0.000964 0.30 130.73 + 33. A(C 3,C 4,C 5) 123.28 0.000536 -0.02 123.26 + 34. A(C 5,C 4,N 6) 106.24 0.000457 -0.31 105.93 + 35. A(N 2,C 5,C 4) 122.48 -0.001134 0.12 122.59 + 36. A(C 4,C 5,N 8) 111.48 0.001572 0.02 111.51 + 37. A(N 2,C 5,N 8) 125.98 -0.000423 -0.12 125.86 + 38. A(C 4,N 6,H 17) 115.85 -0.002869 3.90 119.75 + 39. A(C 7,N 6,H 17) 116.04 -0.003100 4.13 120.18 + 40. A(C 4,N 6,C 7) 103.71 -0.002294 0.29 104.00 + 41. A(N 6,C 7,N 8) 114.54 0.001431 0.06 114.60 + 42. A(N 8,C 7,H 14) 122.95 -0.003323 0.86 123.81 + 43. A(N 6,C 7,H 14) 122.34 0.001941 -0.99 121.35 + 44. A(C 5,N 8,C 7) 103.84 -0.001207 -0.15 103.69 + 45. A(H 15,C 9,H 16) 110.34 -0.001078 0.72 111.07 + 46. A(H 12,C 9,H 16) 109.11 0.000264 -0.02 109.09 + 47. A(N 2,C 9,H 16) 108.15 -0.000062 -0.16 107.99 + 48. A(H 12,C 9,H 15) 108.60 0.000162 -0.14 108.46 + 49. A(N 2,C 9,H 15) 109.18 0.000120 -0.07 109.11 + 50. A(N 2,C 9,H 12) 111.46 0.000570 -0.32 111.14 + 51. D(N 2,C 1,N 0,C 3) 15.03 0.001770 -4.31 10.72 + 52. D(N 2,C 1,N 0,H 13) -166.94 0.002751 -6.39 -173.33 + 53. D(O 10,C 1,N 0,H 13) 11.00 0.002109 -5.28 5.72 + 54. D(O 10,C 1,N 0,C 3) -167.03 0.001129 -3.19 -170.23 + 55. D(C 9,N 2,C 1,N 0) -172.89 0.000688 -1.04 -173.93 + 56. D(C 5,N 2,C 1,N 0) -15.54 -0.002126 4.23 -11.30 + 57. D(C 5,N 2,C 1,O 10) 166.52 -0.001511 3.13 169.65 + 58. D(C 9,N 2,C 1,O 10) 9.16 0.001303 -2.14 7.02 + 59. D(O 11,C 3,N 0,H 13) -5.28 -0.001469 3.82 -1.46 + 60. D(O 11,C 3,N 0,C 1) 172.73 -0.000466 1.72 174.46 + 61. D(C 4,C 3,N 0,C 1) -7.10 -0.000910 2.19 -4.91 + 62. D(C 4,C 3,N 0,H 13) 174.89 -0.001913 4.29 179.17 + 63. D(N 6,C 4,C 3,N 0) -176.72 -0.000268 1.53 -175.19 + 64. D(C 5,C 4,C 3,O 11) -179.50 0.000136 -0.02 -179.51 + 65. D(C 5,C 4,C 3,N 0) 0.32 0.000616 -0.51 -0.18 + 66. D(N 6,C 4,C 3,O 11) 3.46 -0.000748 2.01 5.47 + 67. D(N 8,C 5,C 4,N 6) -2.28 -0.000285 -1.48 -3.76 + 68. D(N 2,C 5,C 4,N 6) 175.10 0.000042 -0.98 174.11 + 69. D(N 2,C 5,C 4,C 3) -2.56 -0.000620 0.61 -1.94 + 70. D(N 8,C 5,N 2,C 9) -15.75 -0.001286 3.53 -12.22 + 71. D(N 8,C 5,N 2,C 1) -172.48 0.001480 -1.68 -174.16 + 72. D(N 8,C 5,C 4,C 3) -179.93 -0.000947 0.12 -179.82 + 73. D(C 4,C 5,N 2,C 9) 167.27 -0.001711 2.94 170.21 + 74. D(C 4,C 5,N 2,C 1) 10.54 0.001055 -2.26 8.27 + 75. D(H 17,N 6,C 4,C 5) 132.26 -0.007607 10.11 142.37 + 76. D(H 17,N 6,C 4,C 3) -50.32 -0.006827 8.35 -41.97 + 77. D(C 7,N 6,C 4,C 5) 3.92 0.000306 2.47 6.39 + 78. D(C 7,N 6,C 4,C 3) -178.66 0.001086 0.70 -177.95 + 79. D(H 14,C 7,N 6,C 4) 179.97 -0.000970 -1.05 178.92 + 80. D(N 8,C 7,N 6,H 17) -132.89 0.007312 -10.27 -143.15 + 81. D(N 8,C 7,N 6,C 4) -4.66 -0.000476 -2.76 -7.43 + 82. D(H 14,C 7,N 6,H 17) 51.75 0.006818 -8.56 43.19 + 83. D(C 5,N 8,C 7,H 14) 178.61 0.001135 0.09 178.70 + 84. D(C 5,N 8,C 7,N 6) 3.28 0.000361 1.84 5.11 + 85. D(C 7,N 8,C 5,C 4) -0.51 -0.000061 -0.17 -0.68 + 86. D(C 7,N 8,C 5,N 2) -177.77 -0.000382 -0.70 -178.47 + 87. D(H 16,C 9,N 2,C 1) -168.45 -0.000350 1.71 -166.74 + 88. D(H 15,C 9,N 2,C 5) 154.76 0.001214 -3.03 151.73 + 89. D(H 15,C 9,N 2,C 1) -48.36 -0.001618 2.45 -45.90 + 90. D(H 12,C 9,N 2,C 5) -85.27 0.001852 -3.46 -88.73 + 91. D(H 12,C 9,N 2,C 1) 71.62 -0.000981 2.03 73.64 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.598 %) +Internal coordinates : 0.000 s ( 0.704 %) +B/P matrices and projection : 0.003 s (52.647 %) +Hessian update/contruction : 0.000 s ( 6.473 %) +Making the step : 0.001 s (24.855 %) +Converting the step to Cartesian: 0.000 s ( 2.040 %) +Storing new data : 0.000 s ( 0.704 %) +Checking convergence : 0.000 s ( 0.827 %) +Final printing : 0.001 s (11.135 %) +Total time : 0.006 s + +Time for energy+gradient : 25.427 s +Time for complete geometry iter : 25.460 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.485716 0.602856 -0.181014 + C 1.702437 -0.776499 -0.237913 + N 0.526013 -1.545220 -0.270222 + C 0.308234 1.351511 0.047683 + C -0.809038 0.440249 0.128259 + C -0.679824 -0.935029 -0.007464 + N -2.180013 0.687700 0.251624 + C -2.739241 -0.580114 0.324025 + N -1.892566 -1.567370 0.107136 + C 0.662247 -2.994249 -0.195930 + O 2.819645 -1.272891 -0.276306 + O 0.308799 2.573797 0.161869 + H 0.933380 -3.319197 0.831798 + H 2.343134 1.155537 -0.268154 + H -3.823416 -0.720378 0.444163 + H 1.460669 -3.318331 -0.887194 + H -0.308953 -3.443087 -0.472674 + H -2.501035 1.422821 0.892761 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.807596 1.139233 -0.342067 + 1 C 6.0000 0 12.011 3.217140 -1.467370 -0.449590 + 2 N 7.0000 0 14.007 0.994021 -2.920043 -0.510646 + 3 C 6.0000 0 12.011 0.582478 2.553985 0.090108 + 4 C 6.0000 0 12.011 -1.528860 0.831950 0.242374 + 5 C 6.0000 0 12.011 -1.284681 -1.766948 -0.014105 + 6 N 7.0000 0 14.007 -4.119628 1.299564 0.475501 + 7 C 6.0000 0 12.011 -5.176416 -1.096257 0.612319 + 8 N 7.0000 0 14.007 -3.576431 -2.961901 0.202457 + 9 C 6.0000 0 12.011 1.251465 -5.658311 -0.370253 + 10 O 8.0000 0 15.999 5.328356 -2.405415 -0.522142 + 11 O 8.0000 0 15.999 0.583545 4.863771 0.305887 + 12 H 1.0000 0 1.008 1.763833 -6.272373 1.571871 + 13 H 1.0000 0 1.008 4.427881 2.183649 -0.506737 + 14 H 1.0000 0 1.008 -7.225209 -1.361317 0.839347 + 15 H 1.0000 0 1.008 2.760264 -6.270736 -1.676553 + 16 H 1.0000 0 1.008 -0.583837 -6.506492 -0.893224 + 17 H 1.0000 0 1.008 -4.726270 2.688742 1.687073 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.397435082518 0.00000000 0.00000000 + N 2 1 0 1.405684905886 114.26361106 0.00000000 + C 1 2 3 1.413948389370 131.17505797 10.72927449 + C 4 1 2 1.444017247158 108.61582705 355.17550470 + C 3 2 1 1.376741938977 119.09424935 348.59461354 + N 5 4 1 1.398579476901 130.67156482 184.82404890 + C 7 5 4 1.387562909793 103.76948717 181.97503893 + N 8 7 5 1.318550140578 114.62942111 352.64294604 + C 3 2 1 1.457313580200 117.66812877 185.95899500 + O 2 1 3 1.223123918931 122.92372545 178.97414886 + O 4 1 2 1.227608415765 122.80923898 174.54889731 + H 10 3 2 1.111453619347 111.13978315 73.61695831 + H 1 2 3 1.023824051624 113.54647365 186.74770371 + H 8 7 5 1.099791373270 121.30111057 178.95824972 + H 10 3 2 1.104695831946 109.10886363 314.07098032 + H 10 3 2 1.105111744999 107.99398792 193.24976819 + H 7 5 4 1.026895148177 119.22062001 318.16529512 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.640769595892 0.00000000 0.00000000 + N 2 1 0 2.656359502711 114.26361106 0.00000000 + C 1 2 3 2.671975223408 131.17505797 10.72927449 + C 4 1 2 2.728797129787 108.61582705 355.17550470 + C 3 2 1 2.601665221751 119.09424935 348.59461354 + N 5 4 1 2.642932187865 130.67156482 184.82404890 + C 7 5 4 2.622113893096 103.76948717 181.97503893 + N 8 7 5 2.491698659536 114.62942111 352.64294604 + C 3 2 1 2.753923557822 117.66812877 185.95899500 + O 2 1 3 2.311369234628 122.92372545 178.97414886 + O 4 1 2 2.319843705493 122.80923898 174.54889731 + H 10 3 2 2.100342951122 111.13978315 73.61695831 + H 1 2 3 1.934747066891 113.54647365 186.74770371 + H 8 7 5 2.078304499930 121.30111057 178.95824972 + H 10 3 2 2.087572583662 109.10886363 314.07098032 + H 10 3 2 2.088358545428 107.99398792 193.24976819 + H 7 5 4 1.940550598307 119.22062001 318.16529512 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3677 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9628 + la=0 lb=0: 1041 shell pairs + la=1 lb=0: 1308 shell pairs + la=1 lb=1: 435 shell pairs + la=2 lb=0: 495 shell pairs + la=2 lb=1: 327 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.42 + MB left = 4087.58 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.651507646371 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.352e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91519 +Total number of batches ... 1438 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5084 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6478711662856540 0.00e+00 3.63e-04 1.42e-02 3.28e-02 0.700 1.3 + 2 -600.6499837935581354 -2.11e-03 3.25e-04 1.29e-02 2.53e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6515883931532471 -1.60e-03 2.44e-04 9.65e-03 1.83e-02 0.700 1.1 + 4 -600.6527181817501742 -1.13e-03 5.97e-04 2.31e-02 1.30e-02 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6553572305662101 -2.64e-03 4.54e-05 1.38e-03 8.68e-04 1.2 + *** Restarting incremental Fock matrix formation *** + 6 -600.6553557629719080 1.47e-06 1.22e-04 3.86e-03 4.38e-04 1.4 + 7 -600.6553117688978318 4.40e-05 9.64e-05 3.15e-03 1.51e-03 1.1 + 8 -600.6553603582161713 -4.86e-05 1.26e-05 3.08e-04 6.62e-05 1.1 + 9 -600.6553598644460408 4.94e-07 9.14e-06 2.31e-04 1.83e-04 1.3 + 10 -600.6553604315087114 -5.67e-07 3.42e-06 1.07e-04 1.57e-05 1.3 + 11 -600.6553603910991797 4.04e-08 2.32e-06 7.76e-05 3.23e-05 1.0 + 12 -600.6553604428539757 -5.18e-08 8.81e-07 2.33e-05 3.46e-06 1.0 + 13 -600.6553604348069939 8.05e-09 6.06e-07 1.59e-05 7.02e-06 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.65536044206726 Eh -16344.66330 eV + +Components: +Nuclear Repulsion : 699.65150764637144 Eh 19038.48542 eV +Electronic Energy : -1300.30686808843870 Eh -35383.14873 eV +One Electron Energy: -2205.49197955612590 Eh -60014.48784 eV +Two Electron Energy: 905.18511146768719 Eh 24631.33912 eV + +Virial components: +Potential Energy : -1195.87108896395102 Eh -32541.30670 eV +Kinetic Energy : 595.21572852188388 Eh 16196.64339 eV +Virial Ratio : 2.00913892503092 + +DFT components: +N(Alpha) : 43.000004312068 electrons +N(Beta) : 43.000004312068 electrons +N(Total) : 86.000008624136 electrons +E(X) : -75.948743000901 Eh +E(C) : -2.946273873173 Eh +E(XC) : -78.895016874074 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.0470e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5905e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.0585e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.6757e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.0195e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.5933e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021775139 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.677135581179 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) +XC gradient ... done ( 7.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000291696 0.000233617 -0.000036951 + 2 C : 0.000393450 -0.000071768 -0.000046343 + 3 N : 0.000202378 -0.000308357 -0.000081700 + 4 C : 0.000119727 0.000448603 0.000012767 + 5 C : -0.000339783 0.000118829 0.000043563 + 6 C : -0.000584413 0.000026958 0.000069158 + 7 N : -0.000374390 0.000043890 -0.000000218 + 8 C : 0.000003757 0.000006809 0.000006259 + 9 N : -0.000432168 -0.000190271 0.000017885 + 10 C : 0.000118590 -0.000513183 -0.000025489 + 11 O : 0.000429949 -0.000085992 -0.000038259 + 12 O : 0.000112683 0.000451272 0.000020708 + 13 H : 0.000036347 -0.000124864 0.000033195 + 14 H : 0.000162206 0.000106719 -0.000015308 + 15 H : -0.000080865 -0.000013245 0.000009567 + 16 H : 0.000034536 -0.000094980 -0.000022514 + 17 H : 0.000011361 -0.000126068 -0.000020112 + 18 H : -0.000105060 0.000092033 0.000073793 + +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 ... 0.0015195414 +RMS gradient ... 0.0002067834 +MAX gradient ... 0.0005844132 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.005546070 -0.005971681 0.000932654 + 2 C : 0.001257666 0.001849890 0.002617672 + 3 N : -0.002862527 0.003658318 -0.008164444 + 4 C : 0.002498453 -0.000479163 -0.000528110 + 5 C : 0.003329762 -0.007463742 0.003819325 + 6 C : 0.000490054 0.002113642 0.004595986 + 7 N : -0.008093670 0.016494089 -0.019720339 + 8 C : 0.010956042 -0.006860648 0.006776315 + 9 N : -0.004990003 0.000820561 0.000385861 + 10 C : 0.001783967 0.001479101 0.001764136 + 11 O : 0.000825529 -0.000593826 0.001429743 + 12 O : -0.000766622 0.001858635 0.000905677 + 13 H : -0.000058977 -0.000166920 0.000779911 + 14 H : -0.000775013 -0.000347410 -0.002267858 + 15 H : -0.000592500 -0.000877692 -0.002270782 + 16 H : 0.000132652 -0.000133597 -0.000217360 + 17 H : -0.000679872 0.000249633 -0.000052924 + 18 H : 0.003091129 -0.005629188 0.009214537 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000031630 0.0001127527 -0.0000712565 + +Norm of the Cartesian gradient ... 0.0374500851 +RMS gradient ... 0.0050963111 +MAX gradient ... 0.0197203391 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.265 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.265 sec ( 2.9%) +RI-J Coulomb gradient .... 1.661 sec ( 17.9%) +XC gradient .... 7.301 sec ( 78.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.677135581 Eh +Current gradient norm .... 0.037450085 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 .... 0.895284521 +Lowest eigenvalues of augmented Hessian: + -0.005607437 0.014120224 0.016064718 0.016806972 0.017007604 +Length of the computed step .... 0.497601378 +The final length of the internal step .... 0.497601378 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0521627979 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0610517461 RMS(Int)= 0.6538859989 + Iter 5: RMS(Cart)= 0.0000049164 RMS(Int)= 0.0000045248 +done +Storing new coordinates .... done +The predicted energy change is .... -0.003497939 +Previously predicted energy change .... -0.004863893 +Actually observed energy change .... -0.005617300 +Ratio of predicted to observed change .... 1.154897954 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0056172998 0.0000050000 NO + RMS gradient 0.0020053126 0.0001000000 NO + MAX gradient 0.0056854602 0.0003000000 NO + RMS step 0.0521627979 0.0020000000 NO + MAX step 0.2069149554 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0089 Max(Angles) 5.21 + Max(Dihed) 11.86 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) 1.3974 -0.004406 0.0016 1.3991 + 2. B(N 2,C 1) 1.4057 -0.002361 -0.0006 1.4050 + 3. B(C 3,N 0) 1.4139 -0.002152 0.0002 1.4141 + 4. B(C 4,C 3) 1.4440 -0.001528 0.0022 1.4462 + 5. B(C 5,C 4) 1.3880 -0.002746 0.0022 1.3902 + 6. B(C 5,N 2) 1.3767 -0.002179 -0.0022 1.3746 + 7. B(N 6,C 4) 1.3986 0.001502 -0.0056 1.3930 + 8. B(C 7,N 6) 1.3876 0.004047 -0.0089 1.3786 + 9. B(N 8,C 7) 1.3186 -0.005656 0.0025 1.3211 + 10. B(N 8,C 5) 1.3725 -0.000838 0.0018 1.3743 + 11. B(C 9,N 2) 1.4573 -0.001195 0.0006 1.4579 + 12. B(O 10,C 1) 1.2231 0.000950 -0.0007 1.2224 + 13. B(O 11,C 3) 1.2276 0.001935 -0.0011 1.2265 + 14. B(H 12,C 9) 1.1115 0.000756 -0.0001 1.1113 + 15. B(H 13,N 0) 1.0238 -0.000644 0.0011 1.0249 + 16. B(H 14,C 7) 1.0998 0.000448 -0.0001 1.0997 + 17. B(H 15,C 9) 1.1047 0.000271 0.0001 1.1048 + 18. B(H 16,C 9) 1.1051 0.000508 -0.0003 1.1048 + 19. B(H 17,N 6) 1.0269 0.000756 -0.0031 1.0238 + 20. A(C 1,N 0,H 13) 113.55 -0.001657 -0.79 112.76 + 21. A(C 3,N 0,H 13) 115.17 -0.001437 -0.52 114.66 + 22. A(C 1,N 0,C 3) 131.18 0.003112 1.22 132.39 + 23. A(N 0,C 1,N 2) 114.26 -0.002375 -0.51 113.76 + 24. A(N 0,C 1,O 10) 122.92 0.001375 0.16 123.08 + 25. A(N 2,C 1,O 10) 122.80 0.001002 0.35 123.15 + 26. A(C 1,N 2,C 9) 117.67 -0.001721 0.69 118.36 + 27. A(C 5,N 2,C 9) 120.85 -0.000081 0.86 121.71 + 28. A(C 1,N 2,C 5) 119.09 0.001245 0.80 119.89 + 29. A(C 4,C 3,O 11) 128.57 -0.000099 0.49 129.07 + 30. A(N 0,C 3,O 11) 122.81 0.001895 0.01 122.82 + 31. A(N 0,C 3,C 4) 108.62 -0.001793 -0.52 108.10 + 32. A(C 3,C 4,N 6) 130.67 -0.001585 0.59 131.27 + 33. A(C 3,C 4,C 5) 123.22 0.000118 0.05 123.26 + 34. A(C 5,C 4,N 6) 105.97 0.001450 -0.74 105.24 + 35. A(N 2,C 5,C 4) 122.64 -0.000505 0.04 122.68 + 36. A(C 4,C 5,N 8) 111.47 0.001376 0.01 111.48 + 37. A(N 2,C 5,N 8) 125.85 -0.000858 -0.03 125.82 + 38. A(C 4,N 6,H 17) 119.22 -0.000019 4.45 123.67 + 39. A(C 7,N 6,H 17) 119.70 -0.000979 5.21 124.92 + 40. A(C 4,N 6,C 7) 103.77 -0.005469 1.09 104.86 + 41. A(N 6,C 7,N 8) 114.63 0.004216 -0.68 113.95 + 42. A(N 8,C 7,H 14) 123.74 -0.002990 1.08 124.82 + 43. A(N 6,C 7,H 14) 121.30 -0.001390 -0.53 120.77 + 44. A(C 5,N 8,C 7) 103.66 -0.001948 0.02 103.68 + 45. A(H 15,C 9,H 16) 111.06 0.000026 0.57 111.62 + 46. A(H 12,C 9,H 16) 109.10 0.000372 -0.01 109.09 + 47. A(N 2,C 9,H 16) 107.99 -0.000831 0.01 108.00 + 48. A(H 12,C 9,H 15) 108.45 0.000151 -0.15 108.30 + 49. A(N 2,C 9,H 15) 109.11 0.000190 -0.14 108.96 + 50. A(N 2,C 9,H 12) 111.14 0.000092 -0.26 110.88 + 51. D(N 2,C 1,N 0,C 3) 10.73 0.000987 -4.93 5.80 + 52. D(N 2,C 1,N 0,H 13) -173.25 0.001231 -6.30 -179.55 + 53. D(O 10,C 1,N 0,H 13) 5.72 0.001367 -5.75 -0.03 + 54. D(O 10,C 1,N 0,C 3) -170.30 0.001123 -4.38 -174.68 + 55. D(C 9,N 2,C 1,N 0) -174.04 0.000966 -1.88 -175.92 + 56. D(C 5,N 2,C 1,N 0) -11.41 -0.001028 4.98 -6.42 + 57. D(C 5,N 2,C 1,O 10) 169.62 -0.001168 4.43 174.05 + 58. D(C 9,N 2,C 1,O 10) 6.98 0.000826 -2.43 4.56 + 59. D(O 11,C 3,N 0,H 13) -1.42 -0.000680 3.55 2.13 + 60. D(O 11,C 3,N 0,C 1) 174.55 -0.000436 2.15 176.70 + 61. D(C 4,C 3,N 0,C 1) -4.82 -0.000672 2.36 -2.47 + 62. D(C 4,C 3,N 0,H 13) 179.21 -0.000916 3.76 182.97 + 63. D(N 6,C 4,C 3,N 0) -175.18 0.000429 0.19 -174.99 + 64. D(C 5,C 4,C 3,O 11) -179.42 -0.000073 0.12 -179.30 + 65. D(C 5,C 4,C 3,N 0) -0.09 0.000195 -0.11 -0.20 + 66. D(N 6,C 4,C 3,O 11) 5.50 0.000160 0.41 5.91 + 67. D(N 8,C 5,C 4,N 6) -3.73 -0.001261 -0.13 -3.86 + 68. D(N 2,C 5,C 4,N 6) 174.19 -0.000891 0.53 174.72 + 69. D(N 2,C 5,C 4,C 3) -1.94 -0.000586 0.77 -1.17 + 70. D(N 8,C 5,N 2,C 9) -12.21 -0.000672 4.54 -7.67 + 71. D(N 8,C 5,N 2,C 1) -174.28 0.001668 -2.48 -176.76 + 72. D(N 8,C 5,C 4,C 3) -179.85 -0.000956 0.10 -179.75 + 73. D(C 4,C 5,N 2,C 9) 170.18 -0.001146 3.77 173.95 + 74. D(C 4,C 5,N 2,C 1) 8.12 0.001194 -3.25 4.87 + 75. D(H 17,N 6,C 4,C 5) 142.44 -0.005327 10.19 152.62 + 76. D(H 17,N 6,C 4,C 3) -41.83 -0.005556 9.92 -31.91 + 77. D(C 7,N 6,C 4,C 5) 6.25 0.001956 -0.95 5.30 + 78. D(C 7,N 6,C 4,C 3) -178.02 0.001727 -1.21 -179.24 + 79. D(H 14,C 7,N 6,C 4) 178.96 -0.001134 -1.16 177.80 + 80. D(N 8,C 7,N 6,H 17) -143.28 0.003924 -9.22 -152.50 + 81. D(N 8,C 7,N 6,C 4) -7.36 -0.002896 1.48 -5.88 + 82. D(H 14,C 7,N 6,H 17) 43.03 0.005685 -11.86 31.18 + 83. D(C 5,N 8,C 7,H 14) 178.58 0.000702 0.85 179.43 + 84. D(C 5,N 8,C 7,N 6) 5.07 0.002381 -1.52 3.55 + 85. D(C 7,N 8,C 5,C 4) -0.64 -0.000573 1.05 0.41 + 86. D(C 7,N 8,C 5,N 2) -178.48 -0.000969 0.36 -178.11 + 87. D(H 16,C 9,N 2,C 1) -166.75 -0.000574 2.46 -164.29 + 88. D(H 15,C 9,N 2,C 5) 151.76 0.000869 -3.94 147.82 + 89. D(H 15,C 9,N 2,C 1) -45.93 -0.000928 3.06 -42.87 + 90. D(H 12,C 9,N 2,C 5) -88.70 0.001235 -4.38 -93.08 + 91. D(H 12,C 9,N 2,C 1) 73.62 -0.000562 2.61 76.23 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.110 %) +Internal coordinates : 0.000 s ( 0.137 %) +B/P matrices and projection : 0.001 s ( 3.406 %) +Hessian update/contruction : 0.034 s (91.645 %) +Making the step : 0.001 s ( 2.299 %) +Converting the step to Cartesian: 0.000 s ( 0.409 %) +Storing new data : 0.000 s ( 0.145 %) +Checking convergence : 0.000 s ( 0.162 %) +Final printing : 0.001 s ( 1.683 %) +Total time : 0.037 s + +Time for energy+gradient : 26.245 s +Time for complete geometry iter : 26.313 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.480086 0.596737 -0.163659 + C 1.708914 -0.780471 -0.246860 + N 0.534515 -1.550694 -0.211468 + C 0.307116 1.355072 0.054535 + C -0.808356 0.439216 0.149191 + C -0.673171 -0.939376 0.030126 + N -2.178137 0.672241 0.266587 + C -2.739681 -0.586568 0.331996 + N -1.883495 -1.575347 0.150896 + C 0.666224 -3.002584 -0.202194 + O 2.825486 -1.266990 -0.350798 + O 0.314343 2.577562 0.153620 + H 0.972540 -3.365995 0.802361 + H 2.344730 1.145883 -0.198700 + H -3.824561 -0.711828 0.461234 + H 1.443764 -3.297232 -0.929657 + H -0.316965 -3.436261 -0.458993 + H -2.557167 1.488740 0.754232 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.796958 1.127669 -0.309271 + 1 C 6.0000 0 12.011 3.229380 -1.474876 -0.466498 + 2 N 7.0000 0 14.007 1.010087 -2.930387 -0.399616 + 3 C 6.0000 0 12.011 0.580365 2.560715 0.103055 + 4 C 6.0000 0 12.011 -1.527571 0.829997 0.281930 + 5 C 6.0000 0 12.011 -1.272108 -1.775163 0.056930 + 6 N 7.0000 0 14.007 -4.116082 1.270351 0.503777 + 7 C 6.0000 0 12.011 -5.177248 -1.108452 0.627381 + 8 N 7.0000 0 14.007 -3.559290 -2.976974 0.285152 + 9 C 6.0000 0 12.011 1.258982 -5.674062 -0.382091 + 10 O 8.0000 0 15.999 5.339396 -2.394265 -0.662912 + 11 O 8.0000 0 15.999 0.594023 4.870887 0.290300 + 12 H 1.0000 0 1.008 1.837834 -6.360810 1.516242 + 13 H 1.0000 0 1.008 4.430897 2.165405 -0.375489 + 14 H 1.0000 0 1.008 -7.227372 -1.345160 0.871606 + 15 H 1.0000 0 1.008 2.728319 -6.230865 -1.756797 + 16 H 1.0000 0 1.008 -0.598977 -6.493591 -0.867371 + 17 H 1.0000 0 1.008 -4.832346 2.813310 1.425291 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.398565548210 0.00000000 0.00000000 + N 2 1 0 1.404887848675 113.67829947 0.00000000 + C 1 2 3 1.413697479492 132.31182345 5.82946091 + C 4 1 2 1.446384884181 108.07898923 357.58583942 + C 3 2 1 1.374984489283 119.66338836 353.52913299 + N 5 4 1 1.394410964298 131.09307031 184.98427040 + C 7 5 4 1.379930774864 104.55411617 180.78810906 + N 8 7 5 1.320430225247 114.37696498 354.36885786 + C 3 2 1 1.457881487689 118.07528489 184.00346257 + O 2 1 3 1.222389951178 123.12310361 179.47588374 + O 4 1 2 1.226520592606 122.83600955 176.71583996 + H 10 3 2 1.111317677083 110.87418901 76.24286945 + H 1 2 3 1.024889255315 112.80272004 180.48891403 + H 8 7 5 1.099706924256 120.72552555 178.04927481 + H 10 3 2 1.104802293828 108.96522053 317.13883361 + H 10 3 2 1.104845226656 108.00111744 195.71010824 + H 7 5 4 1.023783312193 122.48410273 328.37294860 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.642905866455 0.00000000 0.00000000 + N 2 1 0 2.654853282870 113.67829947 0.00000000 + C 1 2 3 2.671501072454 132.31182345 5.82946091 + C 4 1 2 2.733271315345 108.07898923 357.58583942 + C 3 2 1 2.598344123134 119.66338836 353.52913299 + N 5 4 1 2.635054840661 131.09307031 184.98427040 + C 7 5 4 2.607691248264 104.55411617 180.78810906 + N 8 7 5 2.495251504669 114.37696498 354.36885786 + C 3 2 1 2.754996747446 118.07528489 184.00346257 + O 2 1 3 2.309982236584 123.12310361 179.47588374 + O 4 1 2 2.317788017640 122.83600955 176.71583996 + H 10 3 2 2.100086057472 110.87418901 76.24286945 + H 1 2 3 1.936760010144 112.80272004 180.48891403 + H 8 7 5 2.078144914420 120.72552555 178.04927481 + H 10 3 2 2.087773767463 108.96522053 317.13883361 + H 10 3 2 2.087854898750 108.00111744 195.71010824 + H 7 5 4 1.934670080523 122.48410273 328.37294860 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3679 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9629 + la=0 lb=0: 1042 shell pairs + la=1 lb=0: 1308 shell pairs + la=1 lb=1: 435 shell pairs + la=2 lb=0: 496 shell pairs + la=2 lb=1: 327 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.42 + MB left = 4087.58 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.327931105486 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.387e-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 ... 91533 +Total number of batches ... 1439 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5085 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6511464221298411 0.00e+00 3.69e-04 1.56e-02 3.57e-02 0.700 1.4 + 2 -600.6535269800594961 -2.38e-03 3.30e-04 1.41e-02 2.76e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6553374328891550 -1.81e-03 2.49e-04 1.05e-02 2.00e-02 0.700 1.1 + 4 -600.6566122308731792 -1.27e-03 6.05e-04 2.51e-02 1.42e-02 0.000 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6595851866575231 -2.97e-03 4.28e-05 1.21e-03 7.88e-04 1.4 + *** Restarting incremental Fock matrix formation *** + 6 -600.6595843763955145 8.10e-07 1.09e-04 3.48e-03 3.57e-04 1.7 + 7 -600.6595496034060488 3.48e-05 8.58e-05 2.75e-03 1.22e-03 1.3 + 8 -600.6595881828179699 -3.86e-05 1.18e-05 3.55e-04 6.52e-05 1.2 + 9 -600.6595877714528342 4.11e-07 8.35e-06 2.65e-04 1.60e-04 1.1 + 10 -600.6595882644246558 -4.93e-07 3.05e-06 1.15e-04 1.30e-05 1.2 + 11 -600.6595882311260084 3.33e-08 2.12e-06 8.68e-05 3.38e-05 1.3 + 12 -600.6595882690526196 -3.79e-08 9.51e-07 3.07e-05 5.58e-06 1.1 + 13 -600.6595882658468781 3.21e-09 6.46e-07 2.13e-05 1.11e-05 1.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.65958827006875 Eh -16344.77835 eV + +Components: +Nuclear Repulsion : 699.32793110548550 Eh 19029.68046 eV +Electronic Energy : -1299.98751937555426 Eh -35374.45880 eV +One Electron Energy: -2204.87823095261047 Eh -59997.78689 eV +Two Electron Energy: 904.89071157705609 Eh 24623.32809 eV + +Virial components: +Potential Energy : -1195.85225236641099 Eh -32540.79413 eV +Kinetic Energy : 595.19266409634224 Eh 16196.01578 eV +Virial Ratio : 2.00918513366092 + +DFT components: +N(Alpha) : 42.999998961320 electrons +N(Beta) : 42.999998961320 electrons +N(Total) : 85.999997922640 electrons +E(X) : -75.950204021087 Eh +E(C) : -2.946616526928 Eh +E(XC) : -78.896820548015 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.2057e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.1275e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.4577e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.8761e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1056e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2980e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 17 sec +Finished LeanSCF after 17.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021747579 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.681335849538 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) +XC gradient ... done ( 7.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000288921 0.000233163 -0.000038211 + 2 C : 0.000396105 -0.000070811 -0.000052202 + 3 N : 0.000204582 -0.000308258 -0.000066325 + 4 C : 0.000119399 0.000449465 0.000012454 + 5 C : -0.000324860 0.000124090 0.000045196 + 6 C : -0.000574500 0.000028447 0.000068959 + 7 N : -0.000366192 0.000025793 0.000006899 + 8 C : -0.000023485 0.000003128 0.000011071 + 9 N : -0.000429871 -0.000190384 0.000029858 + 10 C : 0.000118251 -0.000514308 -0.000031151 + 11 O : 0.000428048 -0.000082643 -0.000053196 + 12 O : 0.000113710 0.000450746 0.000017444 + 13 H : 0.000035327 -0.000124185 0.000031203 + 14 H : 0.000162279 0.000105684 -0.000008355 + 15 H : -0.000081870 -0.000013391 0.000009472 + 16 H : 0.000034772 -0.000094991 -0.000024240 + 17 H : 0.000011250 -0.000126189 -0.000020019 + 18 H : -0.000111865 0.000104645 0.000061144 + +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 ... 0.0015109847 +RMS gradient ... 0.0002056190 +MAX gradient ... 0.0005744998 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.010830023 -0.007912834 -0.000484842 + 2 C : 0.006213625 0.000862372 0.000800764 + 3 N : -0.004637538 0.004889529 -0.003771450 + 4 C : 0.003617162 0.004255625 -0.001071514 + 5 C : 0.003357325 -0.009284797 0.004365145 + 6 C : 0.002837419 0.003311404 0.001351125 + 7 N : -0.008034024 0.014297952 -0.014013686 + 8 C : 0.011436253 -0.008975592 0.002838170 + 9 N : -0.005996382 0.000108423 0.001950568 + 10 C : 0.001395503 -0.000199148 -0.000027080 + 11 O : 0.000279262 -0.000202025 0.000436369 + 12 O : -0.000154233 0.000710923 0.000496537 + 13 H : 0.000095386 0.000041444 0.000734628 + 14 H : 0.000167878 -0.000437734 0.000302255 + 15 H : -0.000826371 0.000748561 -0.001151522 + 16 H : 0.000437449 0.000248410 0.000127867 + 17 H : -0.000757552 0.000498616 0.000365262 + 18 H : 0.001398863 -0.002961128 0.006751404 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000231643 0.0001188143 -0.0000812920 + +Norm of the Cartesian gradient ... 0.0351860865 +RMS gradient ... 0.0047882199 +MAX gradient ... 0.0142979522 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.957 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.317 sec ( 3.2%) +RI-J Coulomb gradient .... 1.724 sec ( 17.3%) +XC gradient .... 7.879 sec ( 79.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.681335850 Eh +Current gradient norm .... 0.035186086 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 .... 0.905394699 +Lowest eigenvalues of augmented Hessian: + -0.003831994 0.012304453 0.014120712 0.016826502 0.017151297 +Length of the computed step .... 0.468934587 +The final length of the internal step .... 0.468934587 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0491577017 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0514369561 RMS(Int)= 0.9281359573 + Iter 5: RMS(Cart)= 0.0000030620 RMS(Int)= 0.0000028393 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002337324 +Previously predicted energy change .... -0.003497939 +Actually observed energy change .... -0.004200268 +Ratio of predicted to observed change .... 1.200783599 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0042002684 0.0000050000 NO + RMS gradient 0.0019957482 0.0001000000 NO + MAX gradient 0.0062975790 0.0003000000 NO + RMS step 0.0491577017 0.0020000000 NO + MAX step 0.2004783959 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0105 Max(Angles) 3.72 + Max(Dihed) 11.49 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) 1.3986 -0.004008 0.0057 1.4043 + 2. B(N 2,C 1) 1.4049 -0.001713 0.0009 1.4058 + 3. B(C 3,N 0) 1.4137 -0.002320 0.0029 1.4166 + 4. B(C 4,C 3) 1.4464 -0.000103 0.0011 1.4475 + 5. B(C 5,C 4) 1.3903 -0.002495 0.0042 1.3945 + 6. B(C 5,N 2) 1.3750 -0.002595 0.0016 1.3765 + 7. B(N 6,C 4) 1.3944 0.002630 -0.0077 1.3867 + 8. B(C 7,N 6) 1.3799 0.003932 -0.0105 1.3695 + 9. B(N 8,C 7) 1.3204 -0.005699 0.0072 1.3276 + 10. B(N 8,C 5) 1.3726 0.000849 -0.0017 1.3709 + 11. B(C 9,N 2) 1.4579 -0.000474 0.0004 1.4583 + 12. B(O 10,C 1) 1.2224 0.000298 -0.0006 1.2218 + 13. B(O 11,C 3) 1.2265 0.000748 -0.0010 1.2255 + 14. B(H 12,C 9) 1.1113 0.000678 -0.0011 1.1103 + 15. B(H 13,N 0) 1.0249 -0.000103 0.0005 1.0254 + 16. B(H 14,C 7) 1.0997 0.000595 -0.0012 1.0985 + 17. B(H 15,C 9) 1.1048 0.000157 0.0000 1.1048 + 18. B(H 16,C 9) 1.1048 0.000392 -0.0007 1.1042 + 19. B(H 17,N 6) 1.0238 0.000335 -0.0026 1.0211 + 20. A(C 1,N 0,H 13) 112.80 -0.003554 0.16 112.97 + 21. A(C 3,N 0,H 13) 114.70 -0.002756 0.18 114.87 + 22. A(C 1,N 0,C 3) 132.31 0.006298 -0.41 131.90 + 23. A(N 0,C 1,N 2) 113.68 -0.004585 0.42 114.10 + 24. A(N 0,C 1,O 10) 123.12 0.002369 -0.29 122.83 + 25. A(N 2,C 1,O 10) 123.20 0.002219 -0.13 123.06 + 26. A(C 1,N 2,C 9) 118.08 -0.001991 0.73 118.81 + 27. A(C 5,N 2,C 9) 121.40 0.000143 0.48 121.88 + 28. A(C 1,N 2,C 5) 119.66 0.001666 0.16 119.82 + 29. A(C 4,C 3,O 11) 129.08 0.001524 0.04 129.12 + 30. A(N 0,C 3,O 11) 122.84 0.002041 -0.31 122.52 + 31. A(N 0,C 3,C 4) 108.08 -0.003566 0.26 108.34 + 32. A(C 3,C 4,N 6) 131.09 -0.001356 0.60 131.69 + 33. A(C 3,C 4,C 5) 123.18 -0.000302 0.08 123.26 + 34. A(C 5,C 4,N 6) 105.57 0.001626 -0.67 104.90 + 35. A(N 2,C 5,C 4) 122.77 0.000451 -0.12 122.66 + 36. A(C 4,C 5,N 8) 111.48 0.000979 -0.06 111.42 + 37. A(N 2,C 5,N 8) 125.73 -0.001418 0.17 125.90 + 38. A(C 4,N 6,H 17) 122.48 0.001837 2.81 125.29 + 39. A(C 7,N 6,H 17) 123.66 0.000695 3.72 127.38 + 40. A(C 4,N 6,C 7) 104.55 -0.005601 1.59 106.14 + 41. A(N 6,C 7,N 8) 114.38 0.004768 -0.98 113.39 + 42. A(N 8,C 7,H 14) 124.78 -0.001542 0.96 125.75 + 43. A(N 6,C 7,H 14) 120.73 -0.003270 0.29 121.02 + 44. A(C 5,N 8,C 7) 103.70 -0.001972 0.39 104.09 + 45. A(H 15,C 9,H 16) 111.63 0.000801 0.13 111.76 + 46. A(H 12,C 9,H 16) 109.09 0.000343 -0.02 109.06 + 47. A(N 2,C 9,H 16) 108.00 -0.000929 0.17 108.17 + 48. A(H 12,C 9,H 15) 108.30 0.000202 -0.13 108.17 + 49. A(N 2,C 9,H 15) 108.97 -0.000077 -0.09 108.87 + 50. A(N 2,C 9,H 12) 110.87 -0.000342 -0.07 110.81 + 51. D(N 2,C 1,N 0,C 3) 5.83 0.000257 -3.73 2.10 + 52. D(N 2,C 1,N 0,H 13) -179.51 -0.000178 -2.49 -182.00 + 53. D(O 10,C 1,N 0,H 13) -0.04 0.000169 -2.36 -2.39 + 54. D(O 10,C 1,N 0,C 3) -174.69 0.000605 -3.60 -178.30 + 55. D(C 9,N 2,C 1,N 0) -176.00 0.000836 -2.64 -178.64 + 56. D(C 5,N 2,C 1,N 0) -6.47 -0.000249 3.90 -2.57 + 57. D(C 5,N 2,C 1,O 10) 174.05 -0.000598 3.77 177.82 + 58. D(C 9,N 2,C 1,O 10) 4.53 0.000487 -2.78 1.75 + 59. D(O 11,C 3,N 0,H 13) 2.13 0.000181 1.11 3.25 + 60. D(O 11,C 3,N 0,C 1) 176.72 -0.000283 2.34 179.05 + 61. D(C 4,C 3,N 0,C 1) -2.41 -0.000250 1.75 -0.66 + 62. D(C 4,C 3,N 0,H 13) -177.00 0.000214 0.53 -176.47 + 63. D(N 6,C 4,C 3,N 0) -175.02 0.000529 -0.38 -175.39 + 64. D(C 5,C 4,C 3,O 11) -179.30 0.000107 -0.56 -179.86 + 65. D(C 5,C 4,C 3,N 0) -0.24 0.000072 0.06 -0.18 + 66. D(N 6,C 4,C 3,O 11) 5.93 0.000564 -1.00 4.93 + 67. D(N 8,C 5,C 4,N 6) -3.74 -0.001326 1.15 -2.59 + 68. D(N 2,C 5,C 4,N 6) 174.77 -0.000866 1.21 175.98 + 69. D(N 2,C 5,C 4,C 3) -1.14 -0.000392 0.82 -0.32 + 70. D(N 8,C 5,N 2,C 9) -7.74 -0.000079 3.79 -3.95 + 71. D(N 8,C 5,N 2,C 1) -176.91 0.001264 -3.04 -179.95 + 72. D(N 8,C 5,C 4,C 3) -179.66 -0.000853 0.77 -178.88 + 73. D(C 4,C 5,N 2,C 9) 173.96 -0.000649 3.76 177.73 + 74. D(C 4,C 5,N 2,C 1) 4.80 0.000694 -3.07 1.73 + 75. D(H 17,N 6,C 4,C 5) 152.91 -0.003425 10.73 163.64 + 76. D(H 17,N 6,C 4,C 3) -31.63 -0.003873 11.12 -20.50 + 77. D(C 7,N 6,C 4,C 5) 5.32 0.001463 -0.71 4.61 + 78. D(C 7,N 6,C 4,C 3) -179.21 0.001015 -0.32 -179.53 + 79. D(H 14,C 7,N 6,C 4) 178.05 -0.001016 -0.39 177.66 + 80. D(N 8,C 7,N 6,H 17) -152.72 0.002749 -10.81 -163.53 + 81. D(N 8,C 7,N 6,C 4) -5.63 -0.001776 0.29 -5.34 + 82. D(H 14,C 7,N 6,H 17) 30.96 0.003508 -11.49 19.47 + 83. D(C 5,N 8,C 7,H 14) 179.46 0.000345 1.18 180.64 + 84. D(C 5,N 8,C 7,N 6) 3.31 0.001199 0.37 3.68 + 85. D(C 7,N 8,C 5,C 4) 0.40 0.000166 -1.02 -0.62 + 86. D(C 7,N 8,C 5,N 2) -178.06 -0.000346 -1.05 -179.11 + 87. D(H 16,C 9,N 2,C 1) -164.29 -0.000676 2.61 -161.68 + 88. D(H 15,C 9,N 2,C 5) 147.80 0.000633 -3.78 144.02 + 89. D(H 15,C 9,N 2,C 1) -42.86 -0.000310 2.81 -40.05 + 90. D(H 12,C 9,N 2,C 5) -93.09 0.000626 -4.04 -97.13 + 91. D(H 12,C 9,N 2,C 1) 76.24 -0.000317 2.56 78.80 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.090 %) +Internal coordinates : 0.000 s ( 0.098 %) +B/P matrices and projection : 0.005 s (13.126 %) +Hessian update/contruction : 0.031 s (81.968 %) +Making the step : 0.001 s ( 2.207 %) +Converting the step to Cartesian: 0.000 s ( 0.471 %) +Storing new data : 0.000 s ( 0.153 %) +Checking convergence : 0.000 s ( 0.193 %) +Final printing : 0.001 s ( 1.688 %) +Total time : 0.038 s + +Time for energy+gradient : 28.936 s +Time for complete geometry iter : 29.017 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.486816 0.601771 -0.141579 + C 1.711345 -0.780676 -0.238888 + N 0.543997 -1.559146 -0.152395 + C 0.306086 1.355810 0.066036 + C -0.808284 0.437556 0.168279 + C -0.669658 -0.946006 0.064220 + N -2.173628 0.656713 0.288169 + C -2.745047 -0.587468 0.351590 + N -1.879876 -1.577643 0.171398 + C 0.668383 -3.010947 -0.209811 + O 2.823858 -1.262090 -0.391633 + O 0.309879 2.579010 0.141560 + H 0.997633 -3.417545 0.769442 + H 2.351547 1.151904 -0.172649 + H -3.829029 -0.703106 0.487070 + H 1.429451 -3.274899 -0.965927 + H -0.321157 -3.431751 -0.460577 + H -2.586130 1.530615 0.618144 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.809676 1.137183 -0.267546 + 1 C 6.0000 0 12.011 3.233974 -1.475264 -0.451432 + 2 N 7.0000 0 14.007 1.028006 -2.946358 -0.287986 + 3 C 6.0000 0 12.011 0.578419 2.562110 0.124789 + 4 C 6.0000 0 12.011 -1.527436 0.826861 0.318001 + 5 C 6.0000 0 12.011 -1.265471 -1.787692 0.121358 + 6 N 7.0000 0 14.007 -4.107561 1.241008 0.544561 + 7 C 6.0000 0 12.011 -5.187387 -1.110153 0.664409 + 8 N 7.0000 0 14.007 -3.552452 -2.981313 0.323896 + 9 C 6.0000 0 12.011 1.263061 -5.689866 -0.396485 + 10 O 8.0000 0 15.999 5.336318 -2.385004 -0.740079 + 11 O 8.0000 0 15.999 0.585587 4.873622 0.267510 + 12 H 1.0000 0 1.008 1.885253 -6.458223 1.454034 + 13 H 1.0000 0 1.008 4.443780 2.176783 -0.326259 + 14 H 1.0000 0 1.008 -7.235816 -1.328677 0.920428 + 15 H 1.0000 0 1.008 2.701271 -6.188661 -1.825338 + 16 H 1.0000 0 1.008 -0.606898 -6.485070 -0.870363 + 17 H 1.0000 0 1.008 -4.887077 2.892442 1.168123 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.403938078766 0.00000000 0.00000000 + N 2 1 0 1.405772695661 114.09316900 0.00000000 + C 1 2 3 1.416263731828 131.89408441 2.10312356 + C 4 1 2 1.447572290386 108.32558067 359.27322375 + C 3 2 1 1.376888717225 119.67194948 357.53668481 + N 5 4 1 1.388007770646 131.54382569 184.51273283 + C 7 5 4 1.370594138773 105.71023491 180.34165397 + N 8 7 5 1.327190814431 113.52793500 354.70912594 + C 3 2 1 1.458251037368 118.55901834 181.44823100 + O 2 1 3 1.221791909563 122.83897971 179.67275640 + O 4 1 2 1.225534916495 122.53762356 178.95896879 + H 10 3 2 1.110253695487 110.80378159 78.83522206 + H 1 2 3 1.025363748825 113.03778073 177.92605934 + H 8 7 5 1.098518653470 120.84126263 177.73513153 + H 10 3 2 1.104810771621 108.87832568 319.98700679 + H 10 3 2 1.104150053828 108.17519768 198.33142462 + H 7 5 4 1.021148972865 124.08343936 339.52570857 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.653058477852 0.00000000 0.00000000 + N 2 1 0 2.656525401344 114.09316900 0.00000000 + C 1 2 3 2.676350586561 131.89408441 2.10312356 + C 4 1 2 2.735515187883 108.32558067 359.27322375 + C 3 2 1 2.601942592441 119.67194948 357.53668481 + N 5 4 1 2.622954558275 131.54382569 184.51273283 + C 7 5 4 2.590047563039 105.71023491 180.34165397 + N 8 7 5 2.508027166730 113.52793500 354.70912594 + C 3 2 1 2.755695095133 118.55901834 181.44823100 + O 2 1 3 2.308852101715 122.83897971 179.67275640 + O 4 1 2 2.315925359734 122.53762356 178.95896879 + H 10 3 2 2.098075423645 110.80378159 78.83522206 + H 1 2 3 1.937656672931 113.03778073 177.92605934 + H 8 7 5 2.075899408062 120.84126263 177.73513153 + H 10 3 2 2.087789788170 108.87832568 319.98700679 + H 10 3 2 2.086541212490 108.17519768 198.33142462 + H 7 5 4 1.929691900650 124.08343936 339.52570857 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3673 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9621 + la=0 lb=0: 1041 shell pairs + la=1 lb=0: 1307 shell pairs + la=1 lb=1: 434 shell pairs + la=2 lb=0: 494 shell pairs + la=2 lb=1: 326 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.41 + MB left = 4087.59 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.819229903784 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.374e-04 +Time for diagonalization ... 0.005 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 ... 0.007 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 ... 91537 +Total number of batches ... 1437 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5085 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6561820201945920 0.00e+00 3.21e-04 1.59e-02 2.91e-02 0.700 1.5 + 2 -600.6579352856515470 -1.75e-03 2.86e-04 1.44e-02 2.21e-02 0.700 1.3 + ***Turning on AO-DIIS*** + 3 -600.6592658337845023 -1.33e-03 2.16e-04 1.07e-02 1.57e-02 0.700 1.3 + 4 -600.6602027874835130 -9.37e-04 5.24e-04 2.55e-02 1.11e-02 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6623876922237741 -2.18e-03 2.81e-05 5.78e-04 3.70e-04 1.3 + *** Restarting incremental Fock matrix formation *** + 6 -600.6623883280092286 -6.36e-07 5.63e-05 1.67e-03 1.78e-04 1.7 + 7 -600.6623793214880607 9.01e-06 4.34e-05 1.36e-03 5.91e-04 1.4 + 8 -600.6623897052670600 -1.04e-05 1.04e-05 2.72e-04 5.03e-05 1.4 + 9 -600.6623893701773795 3.35e-07 7.04e-06 2.14e-04 9.13e-05 1.4 + 10 -600.6623897769275118 -4.07e-07 2.08e-06 4.82e-05 9.57e-06 1.4 + 11 -600.6623897660747389 1.09e-08 1.43e-06 3.99e-05 1.88e-05 1.2 + 12 -600.6623897773260978 -1.13e-08 7.46e-07 2.23e-05 3.70e-06 1.3 + 13 -600.6623897721578942 5.17e-09 5.16e-07 1.54e-05 7.74e-06 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66238977916760 Eh -16344.85458 eV + +Components: +Nuclear Repulsion : 698.81922990378416 Eh 19015.83799 eV +Electronic Energy : -1299.48161968295176 Eh -35360.69257 eV +One Electron Energy: -2203.90442859481527 Eh -59971.28838 eV +Two Electron Energy: 904.42280891186351 Eh 24610.59581 eV + +Virial components: +Potential Energy : -1195.82107844849861 Eh -32539.94584 eV +Kinetic Energy : 595.15868866933113 Eh 16195.09126 eV +Virial Ratio : 2.00924745150263 + +DFT components: +N(Alpha) : 43.000005651053 electrons +N(Beta) : 43.000005651053 electrons +N(Total) : 86.000011302106 electrons +E(X) : -75.947879897031 Eh +E(C) : -2.946475224834 Eh +E(XC) : -78.894355121865 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.1682e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5380e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.1649e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.6975e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.7437e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.4881e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 19 sec +Finished LeanSCF after 19.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021716727 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.684106505906 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec) +XC gradient ... done ( 8.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000292595 0.000234892 -0.000033851 + 2 C : 0.000399647 -0.000068833 -0.000054924 + 3 N : 0.000206881 -0.000312311 -0.000051889 + 4 C : 0.000119487 0.000450694 0.000011940 + 5 C : -0.000301653 0.000137221 0.000046137 + 6 C : -0.000522736 0.000017491 0.000064889 + 7 N : -0.000362855 0.000014037 0.000018790 + 8 C : -0.000101559 -0.000002666 0.000021256 + 9 N : -0.000428720 -0.000185991 0.000035008 + 10 C : 0.000118207 -0.000515559 -0.000038222 + 11 O : 0.000426497 -0.000080796 -0.000062279 + 12 O : 0.000112847 0.000450520 0.000013055 + 13 H : 0.000034126 -0.000123338 0.000029045 + 14 H : 0.000161698 0.000105617 -0.000007962 + 15 H : -0.000084358 -0.000013558 0.000010088 + 16 H : 0.000035111 -0.000094835 -0.000025853 + 17 H : 0.000011041 -0.000126113 -0.000020608 + 18 H : -0.000116255 0.000113527 0.000045382 + +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 ... 0.0014931564 +RMS gradient ... 0.0002031928 +MAX gradient ... 0.0005227361 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.006889972 -0.003764200 -0.001382347 + 2 C : 0.006353053 -0.000680640 -0.000299116 + 3 N : -0.003234504 0.001640889 -0.000477323 + 4 C : 0.001602385 0.005633017 0.000085046 + 5 C : 0.000245028 -0.005972069 0.004509836 + 6 C : 0.003634747 0.002227397 0.001137284 + 7 N : -0.006350595 0.007363908 -0.011271736 + 8 C : 0.006202983 -0.005163746 0.005093732 + 9 N : -0.003202662 0.000083259 -0.001899280 + 10 C : 0.000245408 -0.001344029 -0.001018085 + 11 O : -0.000713609 0.000325149 -0.000059459 + 12 O : 0.000700121 -0.001096357 -0.000278422 + 13 H : 0.000011335 0.000224460 0.000189970 + 14 H : 0.000793474 -0.000033835 0.001162954 + 15 H : -0.000412013 0.001680493 -0.000230925 + 16 H : 0.000413116 0.000416922 0.000377565 + 17 H : -0.000248193 0.000322291 0.000584346 + 18 H : 0.000849896 -0.001862908 0.003775960 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000056990 0.0000573768 -0.0000866077 + +Norm of the Cartesian gradient ... 0.0241682651 +RMS gradient ... 0.0032888843 +MAX gradient ... 0.0112717365 + +------- +TIMINGS +------- + +Total SCF gradient time .... 10.589 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.330 sec ( 3.1%) +RI-J Coulomb gradient .... 1.972 sec ( 18.6%) +XC gradient .... 8.250 sec ( 77.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.684106506 Eh +Current gradient norm .... 0.024168265 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 .... 0.927836125 +Lowest eigenvalues of augmented Hessian: + -0.002194559 0.009078870 0.014120565 0.016833653 0.017059753 +Length of the computed step .... 0.401997823 +The final length of the internal step .... 0.401997823 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0421408222 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0345117358 RMS(Int)= 1.7336312341 + Iter 5: RMS(Cart)= 0.0000005467 RMS(Int)= 0.0000005217 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001274602 +Previously predicted energy change .... -0.002337324 +Actually observed energy change .... -0.002770656 +Ratio of predicted to observed change .... 1.185396630 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0027706564 0.0000050000 NO + RMS gradient 0.0012430921 0.0001000000 NO + MAX gradient 0.0041877297 0.0003000000 NO + RMS step 0.0421408222 0.0020000000 NO + MAX step 0.1904620381 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0077 Max(Angles) 2.99 + Max(Dihed) 10.91 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) 1.4039 -0.000635 0.0023 1.4062 + 2. B(N 2,C 1) 1.4058 0.000393 -0.0015 1.4043 + 3. B(C 3,N 0) 1.4163 -0.000311 0.0007 1.4169 + 4. B(C 4,C 3) 1.4476 0.001557 -0.0020 1.4456 + 5. B(C 5,C 4) 1.3944 -0.000792 0.0031 1.3975 + 6. B(C 5,N 2) 1.3769 -0.000830 0.0011 1.3779 + 7. B(N 6,C 4) 1.3880 0.002151 -0.0077 1.3803 + 8. B(C 7,N 6) 1.3706 0.001020 -0.0074 1.3632 + 9. B(N 8,C 7) 1.3272 -0.002058 0.0052 1.3324 + 10. B(N 8,C 5) 1.3693 0.001116 -0.0040 1.3654 + 11. B(C 9,N 2) 1.4583 0.000408 -0.0011 1.4571 + 12. B(O 10,C 1) 1.2218 -0.000771 0.0003 1.2221 + 13. B(O 11,C 3) 1.2255 -0.001109 0.0004 1.2259 + 14. B(H 12,C 9) 1.1103 0.000089 -0.0003 1.1100 + 15. B(H 13,N 0) 1.0254 0.000616 -0.0011 1.0242 + 16. B(H 14,C 7) 1.0985 0.000201 -0.0009 1.0976 + 17. B(H 15,C 9) 1.1048 -0.000073 0.0004 1.1052 + 18. B(H 16,C 9) 1.1042 -0.000034 -0.0000 1.1041 + 19. B(H 17,N 6) 1.0211 -0.000718 -0.0005 1.0207 + 20. A(C 1,N 0,H 13) 113.04 -0.002402 0.39 113.43 + 21. A(C 3,N 0,H 13) 114.95 -0.001806 0.35 115.30 + 22. A(C 1,N 0,C 3) 131.89 0.004188 -0.66 131.24 + 23. A(N 0,C 1,N 2) 114.09 -0.003104 0.61 114.71 + 24. A(N 0,C 1,O 10) 122.84 0.001534 -0.35 122.49 + 25. A(N 2,C 1,O 10) 123.07 0.001571 -0.23 122.84 + 26. A(C 1,N 2,C 9) 118.56 -0.000828 0.25 118.80 + 27. A(C 5,N 2,C 9) 121.65 0.000300 0.03 121.68 + 28. A(C 1,N 2,C 5) 119.67 0.000514 -0.02 119.65 + 29. A(C 4,C 3,O 11) 129.14 0.001956 -0.19 128.95 + 30. A(N 0,C 3,O 11) 122.54 0.000283 -0.10 122.44 + 31. A(N 0,C 3,C 4) 108.33 -0.002239 0.31 108.64 + 32. A(C 3,C 4,N 6) 131.54 -0.000534 0.43 131.97 + 33. A(C 3,C 4,C 5) 123.20 -0.000868 0.21 123.41 + 34. A(C 5,C 4,N 6) 105.12 0.001367 -0.60 104.53 + 35. A(N 2,C 5,C 4) 122.77 0.001508 -0.28 122.48 + 36. A(C 4,C 5,N 8) 111.35 -0.000463 0.11 111.45 + 37. A(N 2,C 5,N 8) 125.87 -0.001044 0.23 126.10 + 38. A(C 4,N 6,H 17) 124.08 0.001185 1.92 126.00 + 39. A(C 7,N 6,H 17) 126.41 0.000492 2.99 129.39 + 40. A(C 4,N 6,C 7) 105.71 -0.003005 1.22 106.93 + 41. A(N 6,C 7,N 8) 113.53 0.002444 -0.84 112.68 + 42. A(N 8,C 7,H 14) 125.55 0.000534 0.37 125.92 + 43. A(N 6,C 7,H 14) 120.84 -0.003052 0.52 121.37 + 44. A(C 5,N 8,C 7) 104.04 -0.000579 0.21 104.26 + 45. A(H 15,C 9,H 16) 111.77 0.000874 -0.10 111.67 + 46. A(H 12,C 9,H 16) 109.06 0.000064 0.02 109.08 + 47. A(N 2,C 9,H 16) 108.18 -0.000310 0.08 108.26 + 48. A(H 12,C 9,H 15) 108.17 0.000157 -0.07 108.10 + 49. A(N 2,C 9,H 15) 108.88 -0.000310 0.00 108.88 + 50. A(N 2,C 9,H 12) 110.80 -0.000480 0.06 110.87 + 51. D(N 2,C 1,N 0,C 3) 2.10 -0.000022 -3.08 -0.98 + 52. D(N 2,C 1,N 0,H 13) 177.93 -0.000530 -0.50 177.42 + 53. D(O 10,C 1,N 0,H 13) -2.40 -0.000411 0.15 -2.26 + 54. D(O 10,C 1,N 0,C 3) -178.22 0.000097 -2.44 -180.66 + 55. D(C 9,N 2,C 1,N 0) -178.55 0.000233 -1.76 -180.31 + 56. D(C 5,N 2,C 1,N 0) -2.46 0.000001 3.25 0.78 + 57. D(C 5,N 2,C 1,O 10) 177.86 -0.000118 2.60 180.47 + 58. D(C 9,N 2,C 1,O 10) 1.78 0.000114 -2.40 -0.63 + 59. D(O 11,C 3,N 0,H 13) 3.20 0.000650 -1.32 1.88 + 60. D(O 11,C 3,N 0,C 1) 178.96 0.000120 1.28 180.24 + 61. D(C 4,C 3,N 0,C 1) -0.73 -0.000062 1.55 0.83 + 62. D(C 4,C 3,N 0,H 13) -176.49 0.000467 -1.05 -177.54 + 63. D(N 6,C 4,C 3,N 0) -175.49 0.000742 -1.69 -177.17 + 64. D(C 5,C 4,C 3,O 11) -179.91 -0.000038 0.04 -179.88 + 65. D(C 5,C 4,C 3,N 0) -0.25 0.000152 -0.26 -0.51 + 66. D(N 6,C 4,C 3,O 11) 4.85 0.000552 -1.39 3.46 + 67. D(N 8,C 5,C 4,N 6) -2.53 -0.000809 1.02 -1.52 + 68. D(N 2,C 5,C 4,N 6) 175.97 -0.000786 2.05 178.02 + 69. D(N 2,C 5,C 4,C 3) -0.34 -0.000275 0.90 0.56 + 70. D(N 8,C 5,N 2,C 9) -3.94 0.000002 3.86 -0.08 + 71. D(N 8,C 5,N 2,C 1) -179.90 0.000287 -1.34 -181.24 + 72. D(N 8,C 5,C 4,C 3) -178.84 -0.000298 -0.13 -178.97 + 73. D(C 4,C 5,N 2,C 9) 177.78 -0.000042 2.63 180.41 + 74. D(C 4,C 5,N 2,C 1) 1.82 0.000243 -2.57 -0.75 + 75. D(H 17,N 6,C 4,C 5) 163.66 -0.001683 8.63 172.29 + 76. D(H 17,N 6,C 4,C 3) -20.47 -0.002262 9.88 -10.59 + 77. D(C 7,N 6,C 4,C 5) 4.47 0.001817 -2.96 1.52 + 78. D(C 7,N 6,C 4,C 3) -179.66 0.001238 -1.71 -181.36 + 79. D(H 14,C 7,N 6,C 4) 177.74 -0.001160 0.56 178.29 + 80. D(N 8,C 7,N 6,H 17) -163.84 0.000884 -7.40 -171.24 + 81. D(N 8,C 7,N 6,C 4) -5.29 -0.002561 4.06 -1.23 + 82. D(H 14,C 7,N 6,H 17) 19.19 0.002285 -10.91 8.27 + 83. D(C 5,N 8,C 7,H 14) -179.55 0.000545 -0.01 -179.56 + 84. D(C 5,N 8,C 7,N 6) 3.65 0.002147 -3.46 0.19 + 85. D(C 7,N 8,C 5,C 4) -0.56 -0.000713 1.49 0.93 + 86. D(C 7,N 8,C 5,N 2) -179.00 -0.000784 0.40 -178.60 + 87. D(H 16,C 9,N 2,C 1) -161.67 -0.000532 2.15 -159.52 + 88. D(H 15,C 9,N 2,C 5) 143.98 0.000386 -3.06 140.92 + 89. D(H 15,C 9,N 2,C 1) -40.01 0.000156 2.07 -37.94 + 90. D(H 12,C 9,N 2,C 5) -97.17 0.000098 -3.09 -100.27 + 91. D(H 12,C 9,N 2,C 1) 78.84 -0.000132 2.03 80.87 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.044 %) +Internal coordinates : 0.000 s ( 0.063 %) +B/P matrices and projection : 0.004 s ( 4.545 %) +Hessian update/contruction : 0.074 s (93.051 %) +Making the step : 0.001 s ( 1.125 %) +Converting the step to Cartesian: 0.000 s ( 0.182 %) +Storing new data : 0.000 s ( 0.075 %) +Checking convergence : 0.000 s ( 0.078 %) +Final printing : 0.001 s ( 0.835 %) +Total time : 0.079 s + +Time for energy+gradient : 31.258 s +Time for complete geometry iter : 31.368 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.492367 0.605274 -0.125045 + C 1.707552 -0.779848 -0.233499 + N 0.549748 -1.564025 -0.107453 + C 0.305172 1.353037 0.071941 + C -0.806726 0.435371 0.181748 + C -0.669227 -0.951699 0.087759 + N -2.164574 0.647196 0.326313 + C -2.748977 -0.586019 0.346337 + N -1.873791 -1.579822 0.202966 + C 0.669292 -3.012485 -0.212051 + O 2.816457 -1.259713 -0.416477 + O 0.303143 2.577106 0.139486 + H 1.015048 -3.451005 0.747210 + H 2.353822 1.156793 -0.177477 + H -3.832891 -0.699561 0.476931 + H 1.416694 -3.254463 -0.989484 + H -0.324652 -3.424602 -0.459787 + H -2.592269 1.550570 0.533030 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.820164 1.143801 -0.236301 + 1 C 6.0000 0 12.011 3.226806 -1.473700 -0.441249 + 2 N 7.0000 0 14.007 1.038873 -2.955578 -0.203057 + 3 C 6.0000 0 12.011 0.576691 2.556870 0.135950 + 4 C 6.0000 0 12.011 -1.524491 0.822731 0.343454 + 5 C 6.0000 0 12.011 -1.264656 -1.798451 0.165841 + 6 N 7.0000 0 14.007 -4.090452 1.223024 0.616643 + 7 C 6.0000 0 12.011 -5.194814 -1.107416 0.654481 + 8 N 7.0000 0 14.007 -3.540953 -2.985431 0.383551 + 9 C 6.0000 0 12.011 1.264778 -5.692771 -0.400718 + 10 O 8.0000 0 15.999 5.322333 -2.380513 -0.787028 + 11 O 8.0000 0 15.999 0.572857 4.870025 0.263590 + 12 H 1.0000 0 1.008 1.918162 -6.521454 1.412023 + 13 H 1.0000 0 1.008 4.448078 2.186022 -0.335383 + 14 H 1.0000 0 1.008 -7.243114 -1.321978 0.901268 + 15 H 1.0000 0 1.008 2.677163 -6.150043 -1.869853 + 16 H 1.0000 0 1.008 -0.613503 -6.471560 -0.868871 + 17 H 1.0000 0 1.008 -4.898678 2.930153 1.007280 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405926680434 0.00000000 0.00000000 + N 2 1 0 1.404040890929 114.65229344 0.00000000 + C 1 2 3 1.416822460830 131.21908419 359.01989542 + C 4 1 2 1.445851395456 108.66136853 0.80806889 + C 3 2 1 1.378023797252 119.60305516 0.82010007 + N 5 4 1 1.381853960264 131.78363754 182.80989653 + C 7 5 4 1.364825629546 106.48570214 178.61577913 + N 8 7 5 1.331971855398 113.03174032 358.93655565 + C 3 2 1 1.457144099653 118.75655635 179.70596470 + O 2 1 3 1.222056586083 122.49959238 180.33568513 + O 4 1 2 1.225932643605 122.41310452 180.21823722 + H 10 3 2 1.109968057495 110.86941467 80.86756066 + H 1 2 3 1.024220359714 113.44241229 177.40127679 + H 8 7 5 1.097640550026 121.20127520 178.53137862 + H 10 3 2 1.105244056962 108.88088031 322.05955635 + H 10 3 2 1.104145865992 108.25670654 200.47886108 + H 7 5 4 1.020655991839 124.65435147 349.44789415 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.656816390394 0.00000000 0.00000000 + N 2 1 0 2.653252764682 114.65229344 0.00000000 + C 1 2 3 2.677406431357 131.21908419 359.01989542 + C 4 1 2 2.732263167761 108.66136853 0.80806889 + C 3 2 1 2.604087582833 119.60305516 0.82010007 + N 5 4 1 2.611325541973 131.78363754 182.80989653 + C 7 5 4 2.579146660398 106.48570214 178.61577913 + N 8 7 5 2.517062024792 113.03174032 358.93655565 + C 3 2 1 2.753603286003 118.75655635 179.70596470 + O 2 1 3 2.309352267852 122.49959238 180.33568513 + O 4 1 2 2.316676955047 122.41310452 180.21823722 + H 10 3 2 2.097535646067 110.86941467 80.86756066 + H 1 2 3 1.935495980647 113.44241229 177.40127679 + H 8 7 5 2.074240033037 121.20127520 178.53137862 + H 10 3 2 2.088608578803 108.88088031 322.05955635 + H 10 3 2 2.086533298627 108.25670654 200.47886108 + H 7 5 4 1.928760301521 124.65435147 349.44789415 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3673 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9625 + la=0 lb=0: 1042 shell pairs + la=1 lb=0: 1307 shell pairs + la=1 lb=1: 434 shell pairs + la=2 lb=0: 494 shell pairs + la=2 lb=1: 325 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.41 + MB left = 4087.59 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.088881872061 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.268e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 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 ... 91519 +Total number of batches ... 1438 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5084 +Grids setup in 0.9 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6595241884405141 0.00e+00 2.71e-04 1.24e-02 2.32e-02 0.700 1.5 + 2 -600.6607174599879500 -1.19e-03 2.44e-04 1.12e-02 1.76e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6616230987737026 -9.06e-04 1.86e-04 8.27e-03 1.25e-02 0.700 1.1 + 4 -600.6622603465638122 -6.37e-04 4.53e-04 1.98e-02 8.85e-03 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6637452563790021 -1.48e-03 2.25e-05 5.47e-04 3.55e-04 1.4 + *** Restarting incremental Fock matrix formation *** + 6 -600.6637454432124059 -1.87e-07 5.02e-05 1.53e-03 1.71e-04 1.7 + 7 -600.6637374933458204 7.95e-06 3.86e-05 1.18e-03 5.81e-04 1.3 + 8 -600.6637465256486621 -9.03e-06 8.39e-06 2.27e-04 4.43e-05 1.3 + 9 -600.6637463112975865 2.14e-07 6.17e-06 1.69e-04 1.32e-04 1.3 + 10 -600.6637465590832790 -2.48e-07 2.27e-06 8.36e-05 1.09e-05 1.2 + 11 -600.6637465531636053 5.92e-09 1.45e-06 5.84e-05 1.97e-05 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66374656341748 Eh -16344.89150 eV + +Components: +Nuclear Repulsion : 699.08888187206128 Eh 19023.17560 eV +Electronic Energy : -1299.75262843547875 Eh -35368.06710 eV +One Electron Energy: -2204.45702341901733 Eh -59986.32525 eV +Two Electron Energy: 904.70439498353858 Eh 24618.25816 eV + +Virial components: +Potential Energy : -1195.82642187721717 Eh -32540.09125 eV +Kinetic Energy : 595.16267531379970 Eh 16195.19974 eV +Virial Ratio : 2.00924297083435 + +DFT components: +N(Alpha) : 43.000009153282 electrons +N(Beta) : 43.000009153282 electrons +N(Total) : 86.000018306564 electrons +E(X) : -75.952245144622 Eh +E(C) : -2.946928921060 Eh +E(XC) : -78.899174065682 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.9197e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.8382e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4531e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.5546e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9675e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.4141e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021721794 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.685468356955 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.8 sec) +XC gradient ... done ( 7.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000295229 0.000235816 -0.000028553 + 2 C : 0.000398360 -0.000068043 -0.000058212 + 3 N : 0.000208349 -0.000314751 -0.000040551 + 4 C : 0.000118819 0.000450728 0.000010016 + 5 C : -0.000296362 0.000139597 0.000046959 + 6 C : -0.000524347 0.000022772 0.000065310 + 7 N : -0.000354716 0.000001579 0.000034086 + 8 C : -0.000111128 -0.000007143 0.000019056 + 9 N : -0.000427450 -0.000183518 0.000043799 + 10 C : 0.000117800 -0.000514959 -0.000043612 + 11 O : 0.000425521 -0.000080617 -0.000068327 + 12 O : 0.000111545 0.000450965 0.000010289 + 13 H : 0.000033549 -0.000122672 0.000027442 + 14 H : 0.000161945 0.000106319 -0.000011293 + 15 H : -0.000085296 -0.000013507 0.000009297 + 16 H : 0.000035766 -0.000094735 -0.000027041 + 17 H : 0.000010795 -0.000126317 -0.000020931 + 18 H : -0.000118379 0.000118485 0.000032264 + +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 ... 0.0014922904 +RMS gradient ... 0.0002030750 +MAX gradient ... 0.0005243469 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.001963726 -0.000835706 -0.000511593 + 2 C : 0.003007323 -0.001150489 -0.001902195 + 3 N : -0.001178155 -0.000195440 0.001875041 + 4 C : -0.000516539 0.003739220 -0.001089421 + 5 C : -0.001956331 -0.002148030 0.002751266 + 6 C : 0.001086198 0.000162981 -0.001231072 + 7 N : -0.003165759 0.001575821 -0.003553871 + 8 C : 0.002424648 -0.001621889 -0.001454832 + 9 N : 0.001575513 0.000457026 0.001826433 + 10 C : -0.000493354 -0.000665755 -0.001180076 + 11 O : -0.001151709 0.000529674 0.000266505 + 12 O : 0.001025174 -0.001422812 0.000024492 + 13 H : 0.000037328 0.000174952 0.000086424 + 14 H : 0.000192299 -0.000200172 0.001102265 + 15 H : -0.000089875 0.001724886 0.000121544 + 16 H : 0.000405410 0.000415627 0.000249318 + 17 H : -0.000081492 0.000165991 0.000414690 + 18 H : 0.000843047 -0.000705886 0.002205083 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000266165 0.0000287629 -0.0001064865 + +Norm of the Cartesian gradient ... 0.0108415956 +RMS gradient ... 0.0014753543 +MAX gradient ... 0.0037392195 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.733 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.306 sec ( 3.1%) +RI-J Coulomb gradient .... 1.787 sec ( 18.4%) +XC gradient .... 7.602 sec ( 78.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.685468357 Eh +Current gradient norm .... 0.010841596 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 .... 0.973199906 +Lowest eigenvalues of augmented Hessian: + -0.000644253 0.007039226 0.014121294 0.016834323 0.017233411 +Length of the computed step .... 0.236293428 +The final length of the internal step .... 0.236293428 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0247702817 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0207860104 RMS(Int)= 0.9273118376 + Iter 5: RMS(Cart)= 0.0000000221 RMS(Int)= 0.0000000210 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000340112 +Previously predicted energy change .... -0.001274602 +Actually observed energy change .... -0.001361851 +Ratio of predicted to observed change .... 1.068451923 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0013618510 0.0000050000 NO + RMS gradient 0.0006972170 0.0001000000 NO + MAX gradient 0.0023215922 0.0003000000 NO + RMS step 0.0247702817 0.0020000000 NO + MAX step 0.1111731007 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0024 Max(Angles) 0.80 + Max(Dihed) 6.37 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) 1.4059 0.000387 0.0004 1.4063 + 2. B(N 2,C 1) 1.4040 -0.000017 -0.0005 1.4036 + 3. B(C 3,N 0) 1.4168 0.000478 -0.0005 1.4163 + 4. B(C 4,C 3) 1.4459 0.001119 -0.0019 1.4440 + 5. B(C 5,C 4) 1.3970 0.000174 0.0012 1.3982 + 6. B(C 5,N 2) 1.3780 -0.000735 0.0017 1.3797 + 7. B(N 6,C 4) 1.3819 -0.000150 -0.0022 1.3796 + 8. B(C 7,N 6) 1.3648 -0.001159 -0.0013 1.3635 + 9. B(N 8,C 7) 1.3320 -0.000046 0.0024 1.3343 + 10. B(N 8,C 5) 1.3634 -0.001424 -0.0006 1.3627 + 11. B(C 9,N 2) 1.4571 -0.000071 -0.0001 1.4570 + 12. B(O 10,C 1) 1.2221 -0.001293 0.0009 1.2230 + 13. B(O 11,C 3) 1.2259 -0.001421 0.0009 1.2269 + 14. B(H 12,C 9) 1.1100 0.000017 -0.0003 1.1097 + 15. B(H 13,N 0) 1.0242 -0.000003 -0.0002 1.0240 + 16. B(H 14,C 7) 1.0976 -0.000075 -0.0002 1.0974 + 17. B(H 15,C 9) 1.1052 0.000009 0.0001 1.1053 + 18. B(H 16,C 9) 1.1041 -0.000083 0.0001 1.1042 + 19. B(H 17,N 6) 1.0207 -0.000532 0.0004 1.0211 + 20. A(C 1,N 0,H 13) 113.44 -0.000993 0.37 113.81 + 21. A(C 3,N 0,H 13) 115.32 -0.000723 0.32 115.64 + 22. A(C 1,N 0,C 3) 131.22 0.001710 -0.63 130.59 + 23. A(N 0,C 1,N 2) 114.65 -0.001173 0.31 114.97 + 24. A(N 0,C 1,O 10) 122.50 0.000552 -0.24 122.26 + 25. A(N 2,C 1,O 10) 122.85 0.000618 -0.19 122.66 + 26. A(C 1,N 2,C 9) 118.76 -0.000132 -0.04 118.71 + 27. A(C 5,N 2,C 9) 121.63 0.000229 -0.19 121.44 + 28. A(C 1,N 2,C 5) 119.60 -0.000101 -0.18 119.43 + 29. A(C 4,C 3,O 11) 128.92 0.001645 -0.30 128.62 + 30. A(N 0,C 3,O 11) 122.41 -0.000657 0.06 122.47 + 31. A(N 0,C 3,C 4) 108.66 -0.000990 0.23 108.89 + 32. A(C 3,C 4,N 6) 131.78 0.000066 0.12 131.90 + 33. A(C 3,C 4,C 5) 123.32 -0.000933 0.19 123.52 + 34. A(C 5,C 4,N 6) 104.83 0.000858 -0.28 104.55 + 35. A(N 2,C 5,C 4) 122.53 0.001481 -0.34 122.20 + 36. A(C 4,C 5,N 8) 111.39 -0.000553 0.08 111.47 + 37. A(N 2,C 5,N 8) 126.07 -0.000926 0.24 126.31 + 38. A(C 4,N 6,H 17) 124.65 0.000305 0.35 125.01 + 39. A(C 7,N 6,H 17) 128.12 0.000786 0.80 128.93 + 40. A(C 4,N 6,C 7) 106.49 -0.001255 0.57 107.05 + 41. A(N 6,C 7,N 8) 113.03 0.001057 -0.42 112.61 + 42. A(N 8,C 7,H 14) 125.77 0.001260 -0.13 125.63 + 43. A(N 6,C 7,H 14) 121.20 -0.002322 0.57 121.77 + 44. A(C 5,N 8,C 7) 104.23 -0.000115 0.15 104.38 + 45. A(H 15,C 9,H 16) 111.67 0.000716 -0.25 111.42 + 46. A(H 12,C 9,H 16) 109.08 -0.000015 0.01 109.09 + 47. A(N 2,C 9,H 16) 108.26 -0.000037 0.03 108.28 + 48. A(H 12,C 9,H 15) 108.10 0.000143 -0.02 108.09 + 49. A(N 2,C 9,H 15) 108.88 -0.000461 0.10 108.98 + 50. A(N 2,C 9,H 12) 110.87 -0.000349 0.12 110.99 + 51. D(N 2,C 1,N 0,C 3) -0.98 -0.000425 -0.12 -1.10 + 52. D(N 2,C 1,N 0,H 13) 177.40 -0.000758 2.24 179.64 + 53. D(O 10,C 1,N 0,H 13) -2.26 -0.000306 0.89 -1.37 + 54. D(O 10,C 1,N 0,C 3) 179.36 0.000027 -1.46 177.89 + 55. D(C 9,N 2,C 1,N 0) 179.71 0.000105 -1.25 178.46 + 56. D(C 5,N 2,C 1,N 0) 0.82 0.000377 0.34 1.16 + 57. D(C 5,N 2,C 1,O 10) -179.52 -0.000077 1.67 -177.84 + 58. D(C 9,N 2,C 1,O 10) -0.63 -0.000349 0.09 -0.54 + 59. D(O 11,C 3,N 0,H 13) 1.86 0.000349 -1.43 0.43 + 60. D(O 11,C 3,N 0,C 1) -179.78 0.000008 0.95 -178.83 + 61. D(C 4,C 3,N 0,C 1) 0.81 0.000218 -0.06 0.75 + 62. D(C 4,C 3,N 0,H 13) -177.55 0.000559 -2.44 -179.99 + 63. D(N 6,C 4,C 3,N 0) -177.19 0.000245 -0.99 -178.18 + 64. D(C 5,C 4,C 3,O 11) -179.90 0.000277 -0.97 -180.87 + 65. D(C 5,C 4,C 3,N 0) -0.54 0.000030 0.10 -0.44 + 66. D(N 6,C 4,C 3,O 11) 3.45 0.000492 -2.07 1.38 + 67. D(N 8,C 5,C 4,N 6) -1.54 -0.000470 1.19 -0.35 + 68. D(N 2,C 5,C 4,N 6) 178.00 -0.000166 1.11 179.10 + 69. D(N 2,C 5,C 4,C 3) 0.58 0.000007 0.25 0.83 + 70. D(N 8,C 5,N 2,C 9) -0.09 0.000405 0.98 0.88 + 71. D(N 8,C 5,N 2,C 1) 178.76 0.000121 -0.70 178.06 + 72. D(N 8,C 5,C 4,C 3) -178.96 -0.000297 0.33 -178.62 + 73. D(C 4,C 5,N 2,C 9) -179.56 0.000050 1.10 -178.46 + 74. D(C 4,C 5,N 2,C 1) -0.71 -0.000234 -0.57 -1.28 + 75. D(H 17,N 6,C 4,C 5) 172.34 -0.000824 5.42 177.76 + 76. D(H 17,N 6,C 4,C 3) -10.55 -0.001052 6.37 -4.18 + 77. D(C 7,N 6,C 4,C 5) 1.51 0.000130 -0.74 0.78 + 78. D(C 7,N 6,C 4,C 3) 178.62 -0.000098 0.22 178.83 + 79. D(H 14,C 7,N 6,C 4) 178.53 -0.000445 0.85 179.38 + 80. D(N 8,C 7,N 6,H 17) -171.47 0.001314 -6.22 -177.69 + 81. D(N 8,C 7,N 6,C 4) -1.06 0.000246 0.15 -0.91 + 82. D(H 14,C 7,N 6,H 17) 8.12 0.000623 -5.53 2.60 + 83. D(C 5,N 8,C 7,H 14) -179.47 0.000236 0.06 -179.40 + 84. D(C 5,N 8,C 7,N 6) 0.11 -0.000510 0.59 0.70 + 85. D(C 7,N 8,C 5,C 4) 0.91 0.000590 -1.16 -0.25 + 86. D(C 7,N 8,C 5,N 2) -178.61 0.000259 -1.04 -179.65 + 87. D(H 16,C 9,N 2,C 1) -159.52 -0.000202 0.71 -158.81 + 88. D(H 15,C 9,N 2,C 5) 140.92 0.000087 -1.13 139.79 + 89. D(H 15,C 9,N 2,C 1) -37.94 0.000369 0.48 -37.46 + 90. D(H 12,C 9,N 2,C 5) -100.27 -0.000233 -1.01 -101.28 + 91. D(H 12,C 9,N 2,C 1) 80.87 0.000048 0.60 81.47 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.151 %) +Internal coordinates : 0.000 s ( 0.141 %) +B/P matrices and projection : 0.001 s ( 3.512 %) +Hessian update/contruction : 0.026 s (89.667 %) +Making the step : 0.001 s ( 3.032 %) +Converting the step to Cartesian: 0.000 s ( 0.868 %) +Storing new data : 0.000 s ( 0.199 %) +Checking convergence : 0.000 s ( 0.230 %) +Final printing : 0.001 s ( 2.202 %) +Total time : 0.029 s + +Time for energy+gradient : 27.095 s +Time for complete geometry iter : 27.163 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.498171 0.607862 -0.110161 + C 1.707436 -0.779011 -0.214872 + N 0.552180 -1.565931 -0.087891 + C 0.306895 1.349485 0.082799 + C -0.804232 0.433401 0.188882 + C -0.670834 -0.955042 0.097289 + N -2.159034 0.643972 0.347197 + C -2.751550 -0.584545 0.359885 + N -1.877026 -1.579365 0.200358 + C 0.670136 -3.012564 -0.215600 + O 2.813608 -1.258685 -0.419636 + O 0.295627 2.575260 0.133324 + H 1.015943 -3.468622 0.735131 + H 2.354579 1.162139 -0.198931 + H -3.835502 -0.701096 0.485574 + H 1.414973 -3.244792 -0.998595 + H -0.323869 -3.419987 -0.471045 + H -2.591311 1.559628 0.478741 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.831133 1.148693 -0.208174 + 1 C 6.0000 0 12.011 3.226587 -1.472118 -0.406048 + 2 N 7.0000 0 14.007 1.043469 -2.959180 -0.166090 + 3 C 6.0000 0 12.011 0.579948 2.550157 0.156467 + 4 C 6.0000 0 12.011 -1.519779 0.819008 0.356935 + 5 C 6.0000 0 12.011 -1.267693 -1.804767 0.183850 + 6 N 7.0000 0 14.007 -4.079984 1.216931 0.656107 + 7 C 6.0000 0 12.011 -5.199676 -1.104631 0.680085 + 8 N 7.0000 0 14.007 -3.547066 -2.984568 0.378621 + 9 C 6.0000 0 12.011 1.266373 -5.692921 -0.407425 + 10 O 8.0000 0 15.999 5.316949 -2.378571 -0.792998 + 11 O 8.0000 0 15.999 0.558653 4.866536 0.251946 + 12 H 1.0000 0 1.008 1.919854 -6.554746 1.389196 + 13 H 1.0000 0 1.008 4.449509 2.196124 -0.375926 + 14 H 1.0000 0 1.008 -7.248048 -1.324880 0.917602 + 15 H 1.0000 0 1.008 2.673911 -6.131769 -1.887072 + 16 H 1.0000 0 1.008 -0.612025 -6.462839 -0.890146 + 17 H 1.0000 0 1.008 -4.896869 2.947269 0.904690 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.406475719589 0.00000000 0.00000000 + N 2 1 0 1.403560755432 115.06491629 0.00000000 + C 1 2 3 1.416465928173 130.65857480 358.89599324 + C 4 1 2 1.443976616207 108.96567129 0.69456419 + C 3 2 1 1.379579889552 119.57472617 1.24533968 + N 5 4 1 1.380178604879 131.83426936 181.76829128 + C 7 5 4 1.363998006537 106.86166740 178.79065039 + N 8 7 5 1.334131629009 112.68999081 359.04968398 + C 3 2 1 1.457041907383 118.82203271 178.52903431 + O 2 1 3 1.222960368569 122.26261240 179.05300194 + O 4 1 2 1.226867948286 122.44170494 181.09532679 + H 10 3 2 1.109712182649 110.98778709 81.47666848 + H 1 2 3 1.023981123296 113.75706630 179.58229109 + H 8 7 5 1.097421431591 121.72112509 179.31553361 + H 10 3 2 1.105347924188 108.97978357 322.54997989 + H 10 3 2 1.104215427685 108.28450298 201.19249069 + H 7 5 4 1.021074345331 124.55278987 355.76492574 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.657853924033 0.00000000 0.00000000 + N 2 1 0 2.652345440086 115.06491629 0.00000000 + C 1 2 3 2.676732682278 130.65857480 358.89599324 + C 4 1 2 2.728720348417 108.96567129 0.69456419 + C 3 2 1 2.607028171118 119.57472617 1.24533968 + N 5 4 1 2.608159579118 131.83426936 181.76829128 + C 7 5 4 2.577582679570 106.86166740 178.79065039 + N 8 7 5 2.521143405429 112.68999081 359.04968398 + C 3 2 1 2.753410170601 118.82203271 178.52903431 + O 2 1 3 2.311060169236 122.26261240 179.05300194 + O 4 1 2 2.318444424747 122.44170494 181.09532679 + H 10 3 2 2.097052112683 110.98778709 81.47666848 + H 1 2 3 1.935043889335 113.75706630 179.58229109 + H 8 7 5 2.073825959202 121.72112509 179.31553361 + H 10 3 2 2.088804859413 108.97978357 322.54997989 + H 10 3 2 2.086664751175 108.28450298 201.19249069 + H 7 5 4 1.929550875049 124.55278987 355.76492574 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3672 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9620 + la=0 lb=0: 1041 shell pairs + la=1 lb=0: 1307 shell pairs + la=1 lb=1: 434 shell pairs + la=2 lb=0: 494 shell pairs + la=2 lb=1: 325 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.41 + MB left = 4087.59 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.080005749396 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.225e-04 +Time for diagonalization ... 0.005 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 ... 91541 +Total number of batches ... 1439 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +Grids setup in 1.0 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: 38.6 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: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6626737315949640 0.00e+00 1.78e-04 7.55e-03 1.44e-02 0.700 1.5 + 2 -600.6630706885320024 -3.97e-04 1.60e-04 6.74e-03 1.06e-02 0.700 1.3 + ***Turning on AO-DIIS*** + 3 -600.6633709460041928 -3.00e-04 1.20e-04 4.99e-03 7.53e-03 0.700 1.1 + 4 -600.6635821507314859 -2.11e-04 2.92e-04 1.19e-02 5.32e-03 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6640753563516455 -4.93e-04 2.03e-05 5.05e-04 3.52e-04 1.2 + *** Restarting incremental Fock matrix formation *** + 6 -600.6640750610491750 2.95e-07 5.51e-05 1.64e-03 1.73e-04 1.3 + 7 -600.6640657988979228 9.26e-06 4.34e-05 1.32e-03 6.09e-04 1.2 + 8 -600.6640760709925644 -1.03e-05 5.53e-06 1.19e-04 2.90e-05 1.3 + 9 -600.6640759770806426 9.39e-08 3.98e-06 8.53e-05 8.16e-05 1.2 + 10 -600.6640760856706720 -1.09e-07 1.47e-06 4.65e-05 7.94e-06 1.3 + 11 -600.6640760876015293 -1.93e-09 9.61e-07 2.83e-05 1.39e-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 : -600.66407608988209 Eh -16344.90047 eV + +Components: +Nuclear Repulsion : 699.08000574939581 Eh 19022.93406 eV +Electronic Energy : -1299.74408183927790 Eh -35367.83453 eV +One Electron Energy: -2204.44685614565333 Eh -59986.04859 eV +Two Electron Energy: 904.70277430637555 Eh 24618.21405 eV + +Virial components: +Potential Energy : -1195.81753061017071 Eh -32539.84930 eV +Kinetic Energy : 595.15345452028873 Eh 16194.94883 eV +Virial Ratio : 2.00925916085631 + +DFT components: +N(Alpha) : 43.000011546980 electrons +N(Beta) : 43.000011546980 electrons +N(Total) : 86.000023093961 electrons +E(X) : -75.951068752126 Eh +E(C) : -2.946851530510 Eh +E(XC) : -78.897920282636 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.9309e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8254e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.6075e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.5228e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3915e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.5818e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021721386 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.685797475657 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) +XC gradient ... done ( 7.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000297746 0.000236062 -0.000022136 + 2 C : 0.000398805 -0.000067422 -0.000056047 + 3 N : 0.000209051 -0.000315877 -0.000036895 + 4 C : 0.000118925 0.000450321 0.000010347 + 5 C : -0.000286343 0.000146054 0.000047331 + 6 C : -0.000511565 0.000020832 0.000066202 + 7 N : -0.000352553 -0.000001271 0.000042199 + 8 C : -0.000135114 -0.000011154 0.000020637 + 9 N : -0.000428528 -0.000182711 0.000042380 + 10 C : 0.000117858 -0.000514992 -0.000046979 + 11 O : 0.000425215 -0.000080679 -0.000069815 + 12 O : 0.000110049 0.000451312 0.000007759 + 13 H : 0.000033141 -0.000122508 0.000026576 + 14 H : 0.000161384 0.000106701 -0.000016124 + 15 H : -0.000086136 -0.000013659 0.000009667 + 16 H : 0.000036077 -0.000094593 -0.000027609 + 17 H : 0.000010663 -0.000126295 -0.000021683 + 18 H : -0.000118677 0.000119880 0.000024190 + +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 ... 0.0014890959 +RMS gradient ... 0.0002026403 +MAX gradient ... 0.0005149921 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000802992 0.000645758 -0.001001783 + 2 C : 0.000495678 -0.000730807 0.001396325 + 3 N : 0.000315234 -0.000851434 0.001561581 + 4 C : -0.001117093 0.000935276 0.000573052 + 5 C : -0.001414236 0.000703679 0.000998851 + 6 C : -0.000094595 -0.000544750 -0.000302725 + 7 N : -0.001081451 -0.001168023 -0.002030720 + 8 C : -0.000238985 -0.000365115 0.001165673 + 9 N : 0.002014541 0.000694676 -0.001216102 + 10 C : -0.000588048 -0.000290109 -0.000942735 + 11 O : -0.000639391 0.000332540 -0.001007239 + 12 O : 0.000686733 -0.000739434 -0.000499975 + 13 H : 0.000020936 0.000091100 -0.000047638 + 14 H : 0.000009064 0.000008003 0.000292725 + 15 H : -0.000048054 0.001083794 0.000204324 + 16 H : 0.000223319 0.000170951 0.000175277 + 17 H : 0.000031410 0.000009079 0.000162516 + 18 H : 0.000621945 0.000014816 0.000518593 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000319234 0.0000217316 -0.0001095510 + +Norm of the Cartesian gradient ... 0.0059038539 +RMS gradient ... 0.0008034128 +MAX gradient ... 0.0020307197 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.543 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.272 sec ( 2.9%) +RI-J Coulomb gradient .... 1.704 sec ( 17.9%) +XC gradient .... 7.507 sec ( 78.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.685797476 Eh +Current gradient norm .... 0.005903854 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 .... 0.995145712 +Lowest eigenvalues of augmented Hessian: + -0.000180747 0.006356596 0.014121659 0.016812762 0.016916624 +Length of the computed step .... 0.098892509 +The final length of the internal step .... 0.098892509 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0103667517 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0085879399 RMS(Int)= 0.0103360393 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000091257 +Previously predicted energy change .... -0.000340112 +Actually observed energy change .... -0.000329119 +Ratio of predicted to observed change .... 0.967676164 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003291187 0.0000050000 NO + RMS gradient 0.0004221514 0.0001000000 NO + MAX gradient 0.0013100076 0.0003000000 NO + RMS step 0.0103667517 0.0020000000 NO + MAX step 0.0397840064 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.33 + Max(Dihed) 2.28 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) 1.4065 0.000619 -0.0003 1.4062 + 2. B(N 2,C 1) 1.4036 0.000052 0.0002 1.4037 + 3. B(C 3,N 0) 1.4165 0.000709 -0.0009 1.4156 + 4. B(C 4,C 3) 1.4440 0.000411 -0.0010 1.4430 + 5. B(C 5,C 4) 1.3978 0.000496 -0.0001 1.3977 + 6. B(C 5,N 2) 1.3796 0.000046 0.0007 1.3802 + 7. B(N 6,C 4) 1.3802 -0.000472 0.0000 1.3802 + 8. B(C 7,N 6) 1.3640 -0.000955 0.0006 1.3646 + 9. B(N 8,C 7) 1.3341 0.000794 0.0001 1.3342 + 10. B(N 8,C 5) 1.3621 -0.001212 0.0010 1.3631 + 11. B(C 9,N 2) 1.4570 0.000050 0.0000 1.4571 + 12. B(O 10,C 1) 1.2230 -0.000540 0.0005 1.2235 + 13. B(O 11,C 3) 1.2269 -0.000765 0.0006 1.2275 + 14. B(H 12,C 9) 1.1097 -0.000072 -0.0000 1.1097 + 15. B(H 13,N 0) 1.0240 -0.000014 0.0000 1.0240 + 16. B(H 14,C 7) 1.0974 -0.000044 -0.0000 1.0974 + 17. B(H 15,C 9) 1.1053 -0.000009 0.0000 1.1054 + 18. B(H 16,C 9) 1.1042 -0.000070 0.0001 1.1043 + 19. B(H 17,N 6) 1.0211 -0.000184 0.0003 1.0214 + 20. A(C 1,N 0,H 13) 113.76 0.000090 0.07 113.83 + 21. A(C 3,N 0,H 13) 115.58 0.000016 0.07 115.65 + 22. A(C 1,N 0,C 3) 130.66 -0.000106 -0.14 130.52 + 23. A(N 0,C 1,N 2) 115.06 0.000149 0.23 115.30 + 24. A(N 0,C 1,O 10) 122.26 -0.000153 -0.03 122.23 + 25. A(N 2,C 1,O 10) 122.67 -0.000007 -0.03 122.63 + 26. A(C 1,N 2,C 9) 118.82 0.000257 -0.20 118.62 + 27. A(C 5,N 2,C 9) 121.55 0.000067 -0.22 121.32 + 28. A(C 1,N 2,C 5) 119.57 -0.000345 -0.05 119.53 + 29. A(C 4,C 3,O 11) 128.59 0.000799 -0.20 128.40 + 30. A(N 0,C 3,O 11) 122.44 -0.000902 0.12 122.56 + 31. A(N 0,C 3,C 4) 108.97 0.000100 0.09 109.05 + 32. A(C 3,C 4,N 6) 131.83 0.000418 -0.05 131.79 + 33. A(C 3,C 4,C 5) 123.50 -0.000553 0.14 123.64 + 34. A(C 5,C 4,N 6) 104.64 0.000129 -0.08 104.56 + 35. A(N 2,C 5,C 4) 122.22 0.000755 -0.15 122.07 + 36. A(C 4,C 5,N 8) 111.46 -0.000380 0.05 111.51 + 37. A(N 2,C 5,N 8) 126.32 -0.000377 0.11 126.43 + 38. A(C 4,N 6,H 17) 124.55 -0.000626 0.18 124.73 + 39. A(C 7,N 6,H 17) 128.51 0.000387 0.15 128.66 + 40. A(C 4,N 6,C 7) 106.86 0.000211 0.12 106.98 + 41. A(N 6,C 7,N 8) 112.69 -0.000356 -0.08 112.61 + 42. A(N 8,C 7,H 14) 125.59 0.001310 -0.25 125.34 + 43. A(N 6,C 7,H 14) 121.72 -0.000955 0.33 122.05 + 44. A(C 5,N 8,C 7) 104.34 0.000387 -0.00 104.34 + 45. A(H 15,C 9,H 16) 111.42 0.000331 -0.17 111.25 + 46. A(H 12,C 9,H 16) 109.09 -0.000086 0.01 109.10 + 47. A(N 2,C 9,H 16) 108.28 0.000124 -0.02 108.26 + 48. A(H 12,C 9,H 15) 108.09 0.000004 0.03 108.12 + 49. A(N 2,C 9,H 15) 108.98 -0.000200 0.07 109.05 + 50. A(N 2,C 9,H 12) 110.99 -0.000173 0.08 111.07 + 51. D(N 2,C 1,N 0,C 3) -1.10 0.000176 -0.66 -1.77 + 52. D(N 2,C 1,N 0,H 13) 179.58 0.000134 0.13 179.71 + 53. D(O 10,C 1,N 0,H 13) -1.36 -0.000618 2.22 0.85 + 54. D(O 10,C 1,N 0,C 3) 177.95 -0.000576 1.42 179.37 + 55. D(C 9,N 2,C 1,N 0) 178.53 -0.000517 0.97 179.50 + 56. D(C 5,N 2,C 1,N 0) 1.25 -0.000022 0.35 1.60 + 57. D(C 5,N 2,C 1,O 10) -177.80 0.000735 -1.73 -179.53 + 58. D(C 9,N 2,C 1,O 10) -0.52 0.000240 -1.11 -1.63 + 59. D(O 11,C 3,N 0,H 13) 0.40 0.000181 -0.92 -0.52 + 60. D(O 11,C 3,N 0,C 1) -178.90 0.000138 -0.12 -179.02 + 61. D(C 4,C 3,N 0,C 1) 0.69 -0.000193 0.53 1.22 + 62. D(C 4,C 3,N 0,H 13) 180.00 -0.000150 -0.27 179.73 + 63. D(N 6,C 4,C 3,N 0) -178.23 0.000285 -0.92 -179.16 + 64. D(C 5,C 4,C 3,O 11) 179.08 -0.000301 0.58 179.66 + 65. D(C 5,C 4,C 3,N 0) -0.49 0.000066 -0.12 -0.60 + 66. D(N 6,C 4,C 3,O 11) 1.34 -0.000082 -0.23 1.11 + 67. D(N 8,C 5,C 4,N 6) -0.32 0.000019 0.18 -0.14 + 68. D(N 2,C 5,C 4,N 6) 179.08 -0.000092 0.44 179.52 + 69. D(N 2,C 5,C 4,C 3) 0.82 0.000066 -0.18 0.63 + 70. D(N 8,C 5,N 2,C 9) 0.91 0.000286 -0.26 0.65 + 71. D(N 8,C 5,N 2,C 1) 178.12 -0.000219 0.36 178.47 + 72. D(N 8,C 5,C 4,C 3) -178.59 0.000178 -0.44 -179.03 + 73. D(C 4,C 5,N 2,C 9) -178.40 0.000413 -0.57 -178.97 + 74. D(C 4,C 5,N 2,C 1) -1.20 -0.000091 0.05 -1.15 + 75. D(H 17,N 6,C 4,C 5) 177.71 -0.000198 1.58 179.29 + 76. D(H 17,N 6,C 4,C 3) -4.24 -0.000400 2.28 -1.96 + 77. D(C 7,N 6,C 4,C 5) 0.73 0.000321 -0.46 0.27 + 78. D(C 7,N 6,C 4,C 3) 178.79 0.000119 0.24 179.03 + 79. D(H 14,C 7,N 6,C 4) 179.32 -0.000283 0.44 179.76 + 80. D(N 8,C 7,N 6,H 17) -177.77 0.000016 -1.63 -179.40 + 81. D(N 8,C 7,N 6,C 4) -0.95 -0.000571 0.61 -0.35 + 82. D(H 14,C 7,N 6,H 17) 2.50 0.000304 -1.80 0.70 + 83. D(C 5,N 8,C 7,H 14) -179.55 0.000258 -0.33 -179.88 + 84. D(C 5,N 8,C 7,N 6) 0.73 0.000567 -0.49 0.24 + 85. D(C 7,N 8,C 5,C 4) -0.23 -0.000349 0.19 -0.04 + 86. D(C 7,N 8,C 5,N 2) -179.60 -0.000240 -0.09 -179.69 + 87. D(H 16,C 9,N 2,C 1) -158.81 0.000046 -0.32 -159.13 + 88. D(H 15,C 9,N 2,C 5) 139.78 -0.000114 0.11 139.89 + 89. D(H 15,C 9,N 2,C 1) -37.45 0.000403 -0.50 -37.95 + 90. D(H 12,C 9,N 2,C 5) -101.30 -0.000339 0.24 -101.05 + 91. D(H 12,C 9,N 2,C 1) 81.48 0.000178 -0.37 81.11 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.061 %) +Internal coordinates : 0.000 s ( 0.068 %) +B/P matrices and projection : 0.001 s ( 1.907 %) +Hessian update/contruction : 0.051 s (94.610 %) +Making the step : 0.001 s ( 1.701 %) +Converting the step to Cartesian: 0.000 s ( 0.213 %) +Storing new data : 0.000 s ( 0.131 %) +Checking convergence : 0.000 s ( 0.122 %) +Final printing : 0.001 s ( 1.186 %) +Total time : 0.054 s + +Time for energy+gradient : 26.470 s +Time for complete geometry iter : 26.552 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.499526 0.608688 -0.110297 + C 1.705346 -0.777523 -0.225445 + N 0.550555 -1.565053 -0.098468 + C 0.307594 1.348170 0.080991 + C -0.803327 0.432785 0.184174 + C -0.673240 -0.955611 0.090266 + N -2.156540 0.644393 0.356128 + C -2.752733 -0.583277 0.363449 + N -1.879963 -1.579254 0.200837 + C 0.670846 -3.012361 -0.216441 + O 2.815960 -1.259438 -0.402204 + O 0.293712 2.573952 0.144377 + H 1.019471 -3.462604 0.736007 + H 2.355546 1.163202 -0.201522 + H -3.836150 -0.703432 0.490151 + H 1.412552 -3.249976 -1.000811 + H -0.323018 -3.422884 -0.467844 + H -2.589950 1.562328 0.469102 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.833693 1.150254 -0.208431 + 1 C 6.0000 0 12.011 3.222637 -1.469306 -0.426029 + 2 N 7.0000 0 14.007 1.040399 -2.957522 -0.186078 + 3 C 6.0000 0 12.011 0.581269 2.547673 0.153052 + 4 C 6.0000 0 12.011 -1.518068 0.817845 0.348038 + 5 C 6.0000 0 12.011 -1.272239 -1.805843 0.170577 + 6 N 7.0000 0 14.007 -4.075271 1.217726 0.672985 + 7 C 6.0000 0 12.011 -5.201912 -1.102234 0.686819 + 8 N 7.0000 0 14.007 -3.552615 -2.984357 0.379526 + 9 C 6.0000 0 12.011 1.267715 -5.692537 -0.409015 + 10 O 8.0000 0 15.999 5.321393 -2.379994 -0.760056 + 11 O 8.0000 0 15.999 0.555035 4.864064 0.272833 + 12 H 1.0000 0 1.008 1.926521 -6.543373 1.390851 + 13 H 1.0000 0 1.008 4.451337 2.198132 -0.380822 + 14 H 1.0000 0 1.008 -7.249274 -1.329293 0.926252 + 15 H 1.0000 0 1.008 2.669336 -6.141564 -1.891259 + 16 H 1.0000 0 1.008 -0.610416 -6.468313 -0.884098 + 17 H 1.0000 0 1.008 -4.894296 2.952372 0.886474 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.406130145539 0.00000000 0.00000000 + N 2 1 0 1.403519774310 115.17094322 0.00000000 + C 1 2 3 1.415671938554 130.48579656 358.22188086 + C 4 1 2 1.443164303113 109.05390411 1.23164946 + C 3 2 1 1.380114181206 119.61577303 1.57178467 + N 5 4 1 1.380410327203 131.78126101 180.87249367 + C 7 5 4 1.364797861466 106.91819606 179.02610794 + N 8 7 5 1.334218670374 112.64849366 359.66886187 + C 3 2 1 1.457081854852 118.82241558 179.46565418 + O 2 1 3 1.223499303656 122.20851939 181.11809955 + O 4 1 2 1.227497393963 122.55597111 181.00198822 + H 10 3 2 1.109691613994 111.06694548 81.10117777 + H 1 2 3 1.024000710571 113.84029037 179.71785722 + H 8 7 5 1.097398533750 122.03106435 179.75358640 + H 10 3 2 1.105361207927 109.04877564 322.04820554 + H 10 3 2 1.104309273336 108.26337827 200.86865918 + H 7 5 4 1.021377447359 124.57780431 358.09019252 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.657200883720 0.00000000 0.00000000 + N 2 1 0 2.652267996989 115.17094322 0.00000000 + C 1 2 3 2.675232259344 130.48579656 358.22188086 + C 4 1 2 2.727185299135 109.05390411 1.23164946 + C 3 2 1 2.608037836021 119.61577303 1.57178467 + N 5 4 1 2.608597470850 131.78126101 180.87249367 + C 7 5 4 2.579094186331 106.91819606 179.02610794 + N 8 7 5 2.521307889771 112.64849366 359.66886187 + C 3 2 1 2.753485660377 118.82241558 179.46565418 + O 2 1 3 2.312078608954 122.20851939 181.11809955 + O 4 1 2 2.319633904692 122.55597111 181.00198822 + H 10 3 2 2.097013243558 111.06694548 81.10117777 + H 1 2 3 1.935080903920 113.84029037 179.71785722 + H 8 7 5 2.073782688554 122.03106435 179.75358640 + H 10 3 2 2.088829962043 109.04877564 322.04820554 + H 10 3 2 2.086842093755 108.26337827 200.86865918 + H 7 5 4 1.930123654872 124.57780431 358.09019252 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3672 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9619 + la=0 lb=0: 1041 shell pairs + la=1 lb=0: 1307 shell pairs + la=1 lb=1: 434 shell pairs + la=2 lb=0: 494 shell pairs + la=2 lb=1: 325 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.41 + MB left = 4087.59 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.026958754014 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.226e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 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 ... 91535 +Total number of batches ... 1438 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5085 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6635497141555788 0.00e+00 1.02e-04 3.10e-03 1.04e-02 0.700 1.4 + 2 -600.6637176170365819 -1.68e-04 9.46e-05 2.85e-03 8.01e-03 0.700 1.2 + ***Turning on AO-DIIS*** + 3 -600.6638452583176786 -1.28e-04 7.22e-05 2.15e-03 5.77e-03 0.700 1.2 + 4 -600.6639351070095927 -8.98e-05 1.75e-04 5.23e-03 4.09e-03 0.000 1.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6641448916107038 -2.10e-04 1.23e-05 3.25e-04 2.05e-04 1.3 + *** Restarting incremental Fock matrix formation *** + 6 -600.6641447695728857 1.22e-07 3.34e-05 9.62e-04 1.09e-04 1.4 + 7 -600.6641412455469435 3.52e-06 2.65e-05 7.82e-04 3.75e-04 1.3 + 8 -600.6641451503603548 -3.90e-06 3.57e-06 8.31e-05 1.87e-05 1.3 + 9 -600.6641451156822313 3.47e-08 2.50e-06 5.27e-05 5.07e-05 1.2 + 10 -600.6641451554369269 -3.98e-08 9.98e-07 2.49e-05 4.72e-06 1.2 + 11 -600.6641451543034691 1.13e-09 6.24e-07 1.77e-05 8.20e-06 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66414515438032 Eh -16344.90235 eV + +Components: +Nuclear Repulsion : 699.02695875401378 Eh 19021.49058 eV +Electronic Energy : -1299.69110390839410 Eh -35366.39293 eV +One Electron Energy: -2204.34316196866303 Eh -59983.22693 eV +Two Electron Energy: 904.65205806026893 Eh 24616.83400 eV + +Virial components: +Potential Energy : -1195.81103438999935 Eh -32539.67253 eV +Kinetic Energy : 595.14688923561903 Eh 16194.77018 eV +Virial Ratio : 2.00927041041220 + +DFT components: +N(Alpha) : 43.000009042967 electrons +N(Beta) : 43.000009042967 electrons +N(Total) : 86.000018085935 electrons +E(X) : -75.949691639816 Eh +E(C) : -2.946722956352 Eh +E(XC) : -78.896414596167 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.1335e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7691e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.2355e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.0523e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.1973e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.4435e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021720519 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.685865673348 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.8 sec) +XC gradient ... done ( 7.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000298215 0.000235958 -0.000021635 + 2 C : 0.000398523 -0.000066950 -0.000058766 + 3 N : 0.000208855 -0.000315676 -0.000039649 + 4 C : 0.000118994 0.000449959 0.000009781 + 5 C : -0.000281982 0.000149078 0.000046677 + 6 C : -0.000507895 0.000020058 0.000065742 + 7 N : -0.000351928 -0.000001115 0.000045169 + 8 C : -0.000143172 -0.000012852 0.000020195 + 9 N : -0.000429233 -0.000183320 0.000042905 + 10 C : 0.000118050 -0.000515239 -0.000047178 + 11 O : 0.000425645 -0.000080706 -0.000066273 + 12 O : 0.000109708 0.000451279 0.000009728 + 13 H : 0.000033360 -0.000122372 0.000026609 + 14 H : 0.000161286 0.000106660 -0.000016600 + 15 H : -0.000086352 -0.000013776 0.000010002 + 16 H : 0.000035796 -0.000094854 -0.000027615 + 17 H : 0.000010775 -0.000126247 -0.000021487 + 18 H : -0.000118644 0.000120117 0.000022395 + +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 ... 0.0014882582 +RMS gradient ... 0.0002025263 +MAX gradient ... 0.0005152388 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.001456674 0.000514601 0.001021656 + 2 C : -0.001277742 0.000197999 -0.003311438 + 3 N : 0.000862600 -0.000755601 0.002448261 + 4 C : -0.000974551 -0.000345607 -0.000566597 + 5 C : -0.000205653 0.001347092 0.000670985 + 6 C : -0.000361524 -0.000365583 -0.000364532 + 7 N : -0.000163576 -0.001160314 -0.000695127 + 8 C : -0.001166061 -0.000407255 0.000605563 + 9 N : 0.001106297 0.000380614 -0.000564691 + 10 C : -0.000422206 -0.000212680 -0.000570114 + 11 O : 0.000325230 0.000006309 0.001090650 + 12 O : 0.000363084 -0.000127252 0.000083671 + 13 H : -0.000037715 -0.000028951 -0.000080018 + 14 H : -0.000040706 0.000102467 -0.000056259 + 15 H : -0.000027067 0.000516642 0.000066498 + 16 H : 0.000115883 0.000109490 0.000052679 + 17 H : 0.000047475 -0.000024615 0.000046106 + 18 H : 0.000399557 0.000252646 0.000122707 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000284113 0.0000342275 -0.0000941947 + +Norm of the Cartesian gradient ... 0.0059560391 +RMS gradient ... 0.0008105143 +MAX gradient ... 0.0033114383 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.660 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.309 sec ( 3.2%) +RI-J Coulomb gradient .... 1.774 sec ( 18.4%) +XC gradient .... 7.542 sec ( 78.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.685865673 Eh +Current gradient norm .... 0.005956039 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 .... 0.998240904 +Lowest eigenvalues of augmented Hessian: + -0.000103322 0.006715707 0.013686832 0.015036428 0.016938776 +Length of the computed step .... 0.059392731 +The final length of the internal step .... 0.059392731 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0062260499 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0047122756 RMS(Int)= 0.9302440149 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000051843 +Previously predicted energy change .... -0.000091257 +Actually observed energy change .... -0.000068198 +Ratio of predicted to observed change .... 0.747312547 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000681977 0.0000050000 NO + RMS gradient 0.0002973388 0.0001000000 NO + MAX gradient 0.0008714142 0.0003000000 NO + RMS step 0.0062260499 0.0020000000 NO + MAX step 0.0257344560 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.23 + Max(Dihed) 1.47 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) 1.4061 0.000306 -0.0008 1.4053 + 2. B(N 2,C 1) 1.4035 0.000224 -0.0002 1.4033 + 3. B(C 3,N 0) 1.4157 0.000444 -0.0010 1.4146 + 4. B(C 4,C 3) 1.4432 -0.000020 -0.0003 1.4429 + 5. B(C 5,C 4) 1.3976 0.000433 -0.0005 1.3971 + 6. B(C 5,N 2) 1.3801 0.000368 -0.0002 1.3799 + 7. B(N 6,C 4) 1.3804 -0.000127 0.0004 1.3808 + 8. B(C 7,N 6) 1.3648 -0.000051 0.0006 1.3654 + 9. B(N 8,C 7) 1.3342 0.000604 -0.0008 1.3334 + 10. B(N 8,C 5) 1.3628 -0.000303 0.0009 1.3638 + 11. B(C 9,N 2) 1.4571 0.000175 -0.0002 1.4569 + 12. B(O 10,C 1) 1.2235 0.000135 0.0002 1.2237 + 13. B(O 11,C 3) 1.2275 -0.000127 0.0003 1.2278 + 14. B(H 12,C 9) 1.1097 -0.000069 0.0001 1.1098 + 15. B(H 13,N 0) 1.0240 0.000026 0.0000 1.0240 + 16. B(H 14,C 7) 1.0974 -0.000022 0.0001 1.0975 + 17. B(H 15,C 9) 1.1054 0.000018 -0.0000 1.1053 + 18. B(H 16,C 9) 1.1043 -0.000045 0.0001 1.1044 + 19. B(H 17,N 6) 1.0214 0.000071 0.0000 1.0214 + 20. A(C 1,N 0,H 13) 113.84 0.000354 -0.03 113.81 + 21. A(C 3,N 0,H 13) 115.66 0.000159 0.00 115.66 + 22. A(C 1,N 0,C 3) 130.49 -0.000516 0.02 130.50 + 23. A(N 0,C 1,N 2) 115.17 0.000433 -0.14 115.03 + 24. A(N 0,C 1,O 10) 122.21 -0.000374 0.02 122.23 + 25. A(N 2,C 1,O 10) 122.61 -0.000075 -0.02 122.60 + 26. A(C 1,N 2,C 9) 118.82 0.000312 -0.18 118.64 + 27. A(C 5,N 2,C 9) 121.53 -0.000032 -0.12 121.41 + 28. A(C 1,N 2,C 5) 119.62 -0.000294 -0.06 119.56 + 29. A(C 4,C 3,O 11) 128.39 0.000214 -0.07 128.32 + 30. A(N 0,C 3,O 11) 122.56 -0.000586 0.15 122.71 + 31. A(N 0,C 3,C 4) 109.05 0.000372 -0.09 108.96 + 32. A(C 3,C 4,N 6) 131.78 0.000382 -0.07 131.72 + 33. A(C 3,C 4,C 5) 123.62 -0.000168 0.06 123.68 + 34. A(C 5,C 4,N 6) 104.59 -0.000214 0.01 104.60 + 35. A(N 2,C 5,C 4) 122.03 0.000160 -0.08 121.95 + 36. A(C 4,C 5,N 8) 111.51 -0.000102 0.04 111.55 + 37. A(N 2,C 5,N 8) 126.45 -0.000058 0.05 126.50 + 38. A(C 4,N 6,H 17) 124.58 -0.000730 0.23 124.81 + 39. A(C 7,N 6,H 17) 128.50 0.000151 0.03 128.53 + 40. A(C 4,N 6,C 7) 106.92 0.000576 -0.07 106.85 + 41. A(N 6,C 7,N 8) 112.65 -0.000668 0.09 112.74 + 42. A(N 8,C 7,H 14) 125.32 0.000871 -0.23 125.09 + 43. A(N 6,C 7,H 14) 122.03 -0.000204 0.14 122.17 + 44. A(C 5,N 8,C 7) 104.33 0.000406 -0.07 104.26 + 45. A(H 15,C 9,H 16) 111.25 0.000145 -0.09 111.16 + 46. A(H 12,C 9,H 16) 109.11 -0.000117 0.02 109.13 + 47. A(N 2,C 9,H 16) 108.26 0.000097 -0.04 108.22 + 48. A(H 12,C 9,H 15) 108.12 -0.000011 0.03 108.15 + 49. A(N 2,C 9,H 15) 109.05 -0.000177 0.06 109.10 + 50. A(N 2,C 9,H 12) 111.07 0.000065 0.02 111.09 + 51. D(N 2,C 1,N 0,C 3) -1.78 -0.000520 0.92 -0.86 + 52. D(N 2,C 1,N 0,H 13) 179.72 -0.000359 0.77 180.49 + 53. D(O 10,C 1,N 0,H 13) 0.84 0.000548 -0.42 0.42 + 54. D(O 10,C 1,N 0,C 3) 179.34 0.000387 -0.27 179.07 + 55. D(C 9,N 2,C 1,N 0) 179.47 0.000079 0.30 179.76 + 56. D(C 5,N 2,C 1,N 0) 1.57 0.000496 -1.00 0.58 + 57. D(C 5,N 2,C 1,O 10) -179.55 -0.000418 0.18 -179.37 + 58. D(C 9,N 2,C 1,O 10) -1.66 -0.000835 1.47 -0.18 + 59. D(O 11,C 3,N 0,H 13) -0.52 -0.000046 -0.21 -0.73 + 60. D(O 11,C 3,N 0,C 1) -179.00 0.000115 -0.36 -179.36 + 61. D(C 4,C 3,N 0,C 1) 1.23 0.000273 -0.43 0.81 + 62. D(C 4,C 3,N 0,H 13) 179.71 0.000112 -0.28 179.43 + 63. D(N 6,C 4,C 3,N 0) -179.13 -0.000006 -0.26 -179.38 + 64. D(C 5,C 4,C 3,O 11) 179.67 0.000145 0.02 179.70 + 65. D(C 5,C 4,C 3,N 0) -0.58 -0.000028 0.09 -0.48 + 66. D(N 6,C 4,C 3,O 11) 1.12 0.000167 -0.32 0.80 + 67. D(N 8,C 5,C 4,N 6) -0.14 0.000020 -0.10 -0.24 + 68. D(N 2,C 5,C 4,N 6) 179.53 0.000051 0.02 179.55 + 69. D(N 2,C 5,C 4,C 3) 0.65 0.000061 -0.25 0.40 + 70. D(N 8,C 5,N 2,C 9) 0.63 0.000151 -0.49 0.14 + 71. D(N 8,C 5,N 2,C 1) 178.47 -0.000270 0.83 179.30 + 72. D(N 8,C 5,C 4,C 3) -179.03 0.000029 -0.37 -179.39 + 73. D(C 4,C 5,N 2,C 9) -178.99 0.000114 -0.63 -179.62 + 74. D(C 4,C 5,N 2,C 1) -1.16 -0.000306 0.70 -0.46 + 75. D(H 17,N 6,C 4,C 5) 179.34 -0.000063 0.18 179.52 + 76. D(H 17,N 6,C 4,C 3) -1.91 -0.000083 0.48 -1.43 + 77. D(C 7,N 6,C 4,C 5) 0.27 0.000103 -0.24 0.03 + 78. D(C 7,N 6,C 4,C 3) 179.03 0.000083 0.06 179.09 + 79. D(H 14,C 7,N 6,C 4) 179.75 -0.000080 0.19 179.94 + 80. D(N 8,C 7,N 6,H 17) -179.35 -0.000013 -0.04 -179.38 + 81. D(N 8,C 7,N 6,C 4) -0.33 -0.000197 0.50 0.17 + 82. D(H 14,C 7,N 6,H 17) 0.74 0.000104 -0.35 0.39 + 83. D(C 5,N 8,C 7,H 14) -179.85 0.000080 -0.25 -180.11 + 84. D(C 5,N 8,C 7,N 6) 0.23 0.000202 -0.55 -0.32 + 85. D(C 7,N 8,C 5,C 4) -0.05 -0.000134 0.40 0.35 + 86. D(C 7,N 8,C 5,N 2) -179.71 -0.000168 0.28 -179.43 + 87. D(H 16,C 9,N 2,C 1) -159.13 0.000142 -0.70 -159.83 + 88. D(H 15,C 9,N 2,C 5) 139.90 -0.000159 0.54 140.44 + 89. D(H 15,C 9,N 2,C 1) -37.95 0.000271 -0.79 -38.74 + 90. D(H 12,C 9,N 2,C 5) -101.05 -0.000245 0.62 -100.43 + 91. D(H 12,C 9,N 2,C 1) 81.10 0.000186 -0.71 80.39 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.066 %) +Internal coordinates : 0.000 s ( 0.078 %) +B/P matrices and projection : 0.001 s ( 1.980 %) +Hessian update/contruction : 0.046 s (94.319 %) +Making the step : 0.001 s ( 1.830 %) +Converting the step to Cartesian: 0.000 s ( 0.232 %) +Storing new data : 0.000 s ( 0.105 %) +Checking convergence : 0.000 s ( 0.121 %) +Final printing : 0.001 s ( 1.267 %) +Total time : 0.049 s + +Time for energy+gradient : 26.202 s +Time for complete geometry iter : 26.298 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.498897 0.607784 -0.110564 + C 1.705841 -0.777839 -0.221869 + N 0.548968 -1.563782 -0.107738 + C 0.308463 1.347481 0.082666 + C -0.802549 0.432272 0.182707 + C -0.674238 -0.955450 0.086064 + N -2.155370 0.645657 0.359721 + C -2.752175 -0.582463 0.361507 + N -1.881245 -1.579391 0.201762 + C 0.671354 -3.011509 -0.215862 + O 2.815439 -1.259838 -0.405768 + O 0.292921 2.573408 0.149067 + H 1.017886 -3.455462 0.740450 + H 2.354781 1.162114 -0.204417 + H -3.835479 -0.705350 0.487247 + H 1.414266 -3.254414 -0.997432 + H -0.321656 -3.424236 -0.467542 + H -2.589916 1.563120 0.472449 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.832504 1.148545 -0.208936 + 1 C 6.0000 0 12.011 3.223573 -1.469902 -0.419272 + 2 N 7.0000 0 14.007 1.037399 -2.955119 -0.203595 + 3 C 6.0000 0 12.011 0.582910 2.546370 0.156216 + 4 C 6.0000 0 12.011 -1.516597 0.816876 0.345266 + 5 C 6.0000 0 12.011 -1.274125 -1.805538 0.162638 + 6 N 7.0000 0 14.007 -4.073058 1.220115 0.679774 + 7 C 6.0000 0 12.011 -5.200857 -1.100696 0.683149 + 8 N 7.0000 0 14.007 -3.555038 -2.984617 0.381276 + 9 C 6.0000 0 12.011 1.268675 -5.690927 -0.407920 + 10 O 8.0000 0 15.999 5.320408 -2.380748 -0.766790 + 11 O 8.0000 0 15.999 0.553541 4.863037 0.281695 + 12 H 1.0000 0 1.008 1.923525 -6.529877 1.399247 + 13 H 1.0000 0 1.008 4.449890 2.196077 -0.386291 + 14 H 1.0000 0 1.008 -7.248006 -1.332918 0.920763 + 15 H 1.0000 0 1.008 2.672575 -6.149951 -1.884874 + 16 H 1.0000 0 1.008 -0.607842 -6.470867 -0.883526 + 17 H 1.0000 0 1.008 -4.894232 2.953868 0.892800 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405405363513 0.00000000 0.00000000 + N 2 1 0 1.403241758776 115.11072652 0.00000000 + C 1 2 3 1.414787276036 130.55582984 359.13439203 + C 4 1 2 1.442900340521 109.00966209 0.78891385 + C 3 2 1 1.379804077985 119.69293162 0.59495807 + N 5 4 1 1.380938597086 131.69643117 180.61668413 + C 7 5 4 1.365452157330 106.81984058 179.07261613 + N 8 7 5 1.333380306589 112.75732319 0.17630622 + C 3 2 1 1.456908719325 118.76834556 179.78334579 + O 2 1 3 1.223661842087 122.26117141 179.95421739 + O 4 1 2 1.227822562353 122.68789482 180.62148898 + H 10 3 2 1.109824776170 111.08670295 80.39692787 + H 1 2 3 1.024025247215 113.78936730 180.47155243 + H 8 7 5 1.097478662165 122.16034112 179.94230464 + H 10 3 2 1.105338285907 109.10545270 321.25985417 + H 10 3 2 1.104425552017 108.22384871 200.17388665 + H 7 5 4 1.021408540627 124.73065589 358.60723682 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.655831244184 0.00000000 0.00000000 + N 2 1 0 2.651742623768 115.11072652 0.00000000 + C 1 2 3 2.673560489465 130.55582984 359.13439203 + C 4 1 2 2.726686482127 109.00966209 0.78891385 + C 3 2 1 2.607451825860 119.69293162 0.59495807 + N 5 4 1 2.609595756254 131.69643117 180.61668413 + C 7 5 4 2.580330626325 106.81984058 179.07261613 + N 8 7 5 2.519723611817 112.75732319 0.17630622 + C 3 2 1 2.753158481645 118.76834556 179.78334579 + O 2 1 3 2.312385762074 122.26117141 179.95421739 + O 4 1 2 2.320248383896 122.68789482 180.62148898 + H 10 3 2 2.097264883601 111.08670295 80.39692787 + H 1 2 3 1.935127271457 113.78936730 180.47155243 + H 8 7 5 2.073934109314 122.16034112 179.94230464 + H 10 3 2 2.088786645702 109.10545270 321.25985417 + H 10 3 2 2.087061828617 108.22384871 200.17388665 + H 7 5 4 1.930182412634 124.73065589 358.60723682 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3672 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9623 + la=0 lb=0: 1041 shell pairs + la=1 lb=0: 1307 shell pairs + la=1 lb=1: 434 shell pairs + la=2 lb=0: 494 shell pairs + la=2 lb=1: 325 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.41 + MB left = 4087.59 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.097520130452 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.233e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91531 +Total number of batches ... 1438 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5085 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6640804070439117 0.00e+00 5.22e-05 1.10e-03 3.55e-03 0.700 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -600.6641146290719462 -3.42e-05 1.59e-04 3.30e-03 2.71e-03 1.3 + *** Restarting incremental Fock matrix formation *** + 3 -600.6642006265240070 -8.60e-05 2.53e-05 5.89e-04 8.06e-05 1.5 + 4 -600.6642012466884353 -6.20e-07 1.64e-05 4.13e-04 1.03e-04 1.2 + 5 -600.6642010032180679 2.43e-07 1.44e-05 3.45e-04 1.49e-04 1.0 + 6 -600.6642014571912114 -4.54e-07 8.32e-06 2.17e-04 3.79e-05 1.0 + 7 -600.6642013524037793 1.05e-07 5.54e-06 1.33e-04 6.22e-05 1.2 + 8 -600.6642015164861732 -1.64e-07 2.40e-06 6.46e-05 7.78e-06 1.3 + 9 -600.6642015054112562 1.11e-08 1.52e-06 4.08e-05 1.64e-05 1.2 + 10 -600.6642015214506500 -1.60e-08 1.03e-06 2.25e-05 4.48e-06 1.2 + 11 -600.6642015217257722 -2.75e-10 6.08e-07 1.65e-05 7.94e-06 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66420152532896 Eh -16344.90388 eV + +Components: +Nuclear Repulsion : 699.09752013045249 Eh 19023.41065 eV +Electronic Energy : -1299.76172165578146 Eh -35368.31454 eV +One Electron Energy: -2204.48136431436797 Eh -59986.98760 eV +Two Electron Energy: 904.71964265858662 Eh 24618.67307 eV + +Virial components: +Potential Energy : -1195.81383572187269 Eh -32539.74876 eV +Kinetic Energy : 595.14963419654362 Eh 16194.84488 eV +Virial Ratio : 2.00926585015251 + +DFT components: +N(Alpha) : 43.000008271270 electrons +N(Beta) : 43.000008271270 electrons +N(Total) : 86.000016542541 electrons +E(X) : -75.950270207109 Eh +E(C) : -2.946777822399 Eh +E(XC) : -78.897048029508 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.7512e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6530e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.0827e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7075e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.9433e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1404e-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: 21.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021723888 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.685925413299 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec) +XC gradient ... done ( 7.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000297757 0.000235672 -0.000021785 + 2 C : 0.000398258 -0.000067170 -0.000057548 + 3 N : 0.000208480 -0.000314939 -0.000042514 + 4 C : 0.000119071 0.000449624 0.000010426 + 5 C : -0.000283519 0.000148067 0.000046634 + 6 C : -0.000515627 0.000022523 0.000066713 + 7 N : -0.000350731 -0.000001597 0.000045724 + 8 C : -0.000134073 -0.000013094 0.000018339 + 9 N : -0.000429593 -0.000183924 0.000043072 + 10 C : 0.000118231 -0.000515192 -0.000046353 + 11 O : 0.000425570 -0.000080820 -0.000066820 + 12 O : 0.000109628 0.000451346 0.000010563 + 13 H : 0.000033582 -0.000122514 0.000026865 + 14 H : 0.000161351 0.000106617 -0.000016810 + 15 H : -0.000086117 -0.000013806 0.000009930 + 16 H : 0.000035685 -0.000094790 -0.000027461 + 17 H : 0.000010821 -0.000126259 -0.000021477 + 18 H : -0.000118773 0.000120255 0.000022504 + +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 ... 0.0014897992 +RMS gradient ... 0.0002027360 +MAX gradient ... 0.0005156272 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000438705 -0.000177480 0.000553343 + 2 C : -0.000799963 0.000401578 -0.000404774 + 3 N : 0.000404790 -0.000008547 0.001078493 + 4 C : -0.000280744 -0.000667457 -0.000658877 + 5 C : 0.000572929 0.000720573 0.000311681 + 6 C : -0.000358406 -0.000000193 -0.000781323 + 7 N : -0.000005363 -0.000191417 0.000044424 + 8 C : -0.000452813 -0.000783235 -0.000539782 + 9 N : 0.000062443 0.000125078 0.000676589 + 10 C : -0.000122464 -0.000015612 -0.000316833 + 11 O : 0.000370585 -0.000114420 -0.000053539 + 12 O : 0.000012125 0.000303789 0.000170097 + 13 H : -0.000004040 -0.000041882 -0.000009048 + 14 H : -0.000074882 0.000075802 -0.000184216 + 15 H : -0.000014990 0.000143873 -0.000042800 + 16 H : 0.000049459 -0.000010121 0.000020501 + 17 H : -0.000008226 -0.000009122 -0.000046018 + 18 H : 0.000210855 0.000248794 0.000182082 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000321332 0.0000355808 -0.0000925436 + +Norm of the Cartesian gradient ... 0.0027739859 +RMS gradient ... 0.0003774917 +MAX gradient ... 0.0010784932 + +------- +TIMINGS +------- + +Total SCF gradient time .... 10.059 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.309 sec ( 3.1%) +RI-J Coulomb gradient .... 1.969 sec ( 19.6%) +XC gradient .... 7.750 sec ( 77.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.685925413 Eh +Current gradient norm .... 0.002773986 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 .... 0.998822109 +Lowest eigenvalues of augmented Hessian: + -0.000033566 0.006758549 0.010485909 0.014545247 0.017012435 +Length of the computed step .... 0.048579332 +The final length of the internal step .... 0.048579332 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0050924977 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0055070404 RMS(Int)= 0.9299074827 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000016823 +Previously predicted energy change .... -0.000051843 +Actually observed energy change .... -0.000059740 +Ratio of predicted to observed change .... 1.152313889 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000597400 0.0000050000 NO + RMS gradient 0.0001460312 0.0001000000 NO + MAX gradient 0.0005159880 0.0003000000 NO + RMS step 0.0050924977 0.0020000000 NO + MAX step 0.0162916167 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.14 + Max(Dihed) 0.93 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) 1.4054 -0.000238 0.0000 1.4054 + 2. B(N 2,C 1) 1.4032 -0.000047 0.0001 1.4033 + 3. B(C 3,N 0) 1.4148 -0.000024 -0.0003 1.4144 + 4. B(C 4,C 3) 1.4429 -0.000293 0.0002 1.4431 + 5. B(C 5,C 4) 1.3970 0.000092 -0.0003 1.3967 + 6. B(C 5,N 2) 1.3798 0.000105 -0.0001 1.3797 + 7. B(N 6,C 4) 1.3809 0.000074 0.0002 1.3812 + 8. B(C 7,N 6) 1.3655 0.000516 -0.0002 1.3652 + 9. B(N 8,C 7) 1.3334 -0.000129 -0.0002 1.3332 + 10. B(N 8,C 5) 1.3637 0.000137 0.0004 1.3640 + 11. B(C 9,N 2) 1.4569 0.000094 -0.0002 1.4568 + 12. B(O 10,C 1) 1.2237 0.000389 -0.0002 1.2235 + 13. B(O 11,C 3) 1.2278 0.000313 -0.0001 1.2278 + 14. B(H 12,C 9) 1.1098 0.000008 0.0000 1.1098 + 15. B(H 13,N 0) 1.0240 -0.000005 0.0000 1.0241 + 16. B(H 14,C 7) 1.0975 -0.000006 0.0001 1.0975 + 17. B(H 15,C 9) 1.1053 0.000022 -0.0001 1.1053 + 18. B(H 16,C 9) 1.1044 0.000020 -0.0000 1.1044 + 19. B(H 17,N 6) 1.0214 0.000153 -0.0002 1.0212 + 20. A(C 1,N 0,H 13) 113.79 0.000161 -0.04 113.75 + 21. A(C 3,N 0,H 13) 115.64 -0.000002 0.00 115.65 + 22. A(C 1,N 0,C 3) 130.56 -0.000162 0.03 130.59 + 23. A(N 0,C 1,N 2) 115.11 0.000161 -0.04 115.07 + 24. A(N 0,C 1,O 10) 122.26 -0.000131 0.05 122.31 + 25. A(N 2,C 1,O 10) 122.63 -0.000030 0.02 122.65 + 26. A(C 1,N 2,C 9) 118.77 0.000061 -0.10 118.67 + 27. A(C 5,N 2,C 9) 121.53 -0.000040 -0.06 121.48 + 28. A(C 1,N 2,C 5) 119.69 -0.000024 -0.01 119.68 + 29. A(C 4,C 3,O 11) 128.30 -0.000070 -0.02 128.28 + 30. A(N 0,C 3,O 11) 122.69 -0.000057 0.06 122.75 + 31. A(N 0,C 3,C 4) 109.01 0.000127 -0.05 108.96 + 32. A(C 3,C 4,N 6) 131.70 0.000160 -0.06 131.64 + 33. A(C 3,C 4,C 5) 123.68 0.000072 0.01 123.69 + 34. A(C 5,C 4,N 6) 104.62 -0.000233 0.05 104.66 + 35. A(N 2,C 5,C 4) 121.94 -0.000176 0.00 121.95 + 36. A(C 4,C 5,N 8) 111.55 0.000172 -0.02 111.53 + 37. A(N 2,C 5,N 8) 126.50 0.000004 0.00 126.51 + 38. A(C 4,N 6,H 17) 124.73 -0.000371 0.12 124.86 + 39. A(C 7,N 6,H 17) 128.45 0.000170 -0.08 128.37 + 40. A(C 4,N 6,C 7) 106.82 0.000202 -0.07 106.75 + 41. A(N 6,C 7,N 8) 112.76 -0.000234 0.06 112.82 + 42. A(N 8,C 7,H 14) 125.08 0.000262 -0.14 124.94 + 43. A(N 6,C 7,H 14) 122.16 -0.000028 0.07 122.23 + 44. A(C 5,N 8,C 7) 104.25 0.000091 -0.03 104.22 + 45. A(H 15,C 9,H 16) 111.16 0.000016 -0.04 111.13 + 46. A(H 12,C 9,H 16) 109.12 -0.000031 0.01 109.13 + 47. A(N 2,C 9,H 16) 108.22 0.000005 -0.02 108.21 + 48. A(H 12,C 9,H 15) 108.15 -0.000040 0.03 108.18 + 49. A(N 2,C 9,H 15) 109.11 -0.000002 0.02 109.13 + 50. A(N 2,C 9,H 12) 111.09 0.000053 -0.00 111.09 + 51. D(N 2,C 1,N 0,C 3) -0.87 -0.000131 0.71 -0.15 + 52. D(N 2,C 1,N 0,H 13) -179.53 0.000036 0.02 -179.50 + 53. D(O 10,C 1,N 0,H 13) 0.43 0.000069 -0.17 0.25 + 54. D(O 10,C 1,N 0,C 3) 179.09 -0.000098 0.52 179.60 + 55. D(C 9,N 2,C 1,N 0) 179.78 -0.000105 0.54 180.32 + 56. D(C 5,N 2,C 1,N 0) 0.59 0.000129 -0.69 -0.09 + 57. D(C 5,N 2,C 1,O 10) -179.36 0.000096 -0.49 -179.85 + 58. D(C 9,N 2,C 1,O 10) -0.17 -0.000137 0.74 0.57 + 59. D(O 11,C 3,N 0,H 13) -0.74 -0.000168 0.50 -0.23 + 60. D(O 11,C 3,N 0,C 1) -179.38 -0.000000 -0.19 -179.57 + 61. D(C 4,C 3,N 0,C 1) 0.79 0.000097 -0.48 0.30 + 62. D(C 4,C 3,N 0,H 13) 179.43 -0.000071 0.21 179.64 + 63. D(N 6,C 4,C 3,N 0) -179.38 -0.000014 -0.08 -179.47 + 64. D(C 5,C 4,C 3,O 11) 179.67 0.000034 -0.02 179.65 + 65. D(C 5,C 4,C 3,N 0) -0.51 -0.000070 0.29 -0.21 + 66. D(N 6,C 4,C 3,O 11) 0.80 0.000091 -0.40 0.39 + 67. D(N 8,C 5,C 4,N 6) -0.24 -0.000060 0.13 -0.10 + 68. D(N 2,C 5,C 4,N 6) 179.54 0.000049 -0.07 179.47 + 69. D(N 2,C 5,C 4,C 3) 0.41 0.000089 -0.37 0.04 + 70. D(N 8,C 5,N 2,C 9) 0.14 0.000249 -0.93 -0.79 + 71. D(N 8,C 5,N 2,C 1) 179.31 0.000010 0.31 179.62 + 72. D(N 8,C 5,C 4,C 3) -179.37 -0.000020 -0.16 -179.53 + 73. D(C 4,C 5,N 2,C 9) -179.60 0.000123 -0.68 -180.28 + 74. D(C 4,C 5,N 2,C 1) -0.43 -0.000116 0.56 0.13 + 75. D(H 17,N 6,C 4,C 5) 179.57 -0.000042 -0.09 179.49 + 76. D(H 17,N 6,C 4,C 3) -1.39 -0.000088 0.24 -1.15 + 77. D(C 7,N 6,C 4,C 5) 0.04 -0.000098 0.01 0.05 + 78. D(C 7,N 6,C 4,C 3) 179.07 -0.000145 0.33 179.41 + 79. D(H 14,C 7,N 6,C 4) 179.94 0.000042 0.03 179.97 + 80. D(N 8,C 7,N 6,H 17) -179.34 0.000178 -0.10 -179.44 + 81. D(N 8,C 7,N 6,C 4) 0.18 0.000234 -0.15 0.02 + 82. D(H 14,C 7,N 6,H 17) 0.43 -0.000014 0.09 0.52 + 83. D(C 5,N 8,C 7,H 14) 179.93 -0.000063 0.05 179.98 + 84. D(C 5,N 8,C 7,N 6) -0.31 -0.000262 0.24 -0.08 + 85. D(C 7,N 8,C 5,C 4) 0.34 0.000195 -0.23 0.10 + 86. D(C 7,N 8,C 5,N 2) -179.43 0.000081 -0.01 -179.44 + 87. D(H 16,C 9,N 2,C 1) -159.83 0.000124 -0.75 -160.57 + 88. D(H 15,C 9,N 2,C 5) 140.43 -0.000092 0.47 140.90 + 89. D(H 15,C 9,N 2,C 1) -38.74 0.000146 -0.79 -39.53 + 90. D(H 12,C 9,N 2,C 5) -100.43 -0.000110 0.51 -99.92 + 91. D(H 12,C 9,N 2,C 1) 80.40 0.000127 -0.74 79.65 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.014 %) +Internal coordinates : 0.000 s ( 1.154 %) +B/P matrices and projection : 0.001 s (30.769 %) +Hessian update/contruction : 0.000 s (12.413 %) +Making the step : 0.001 s (27.308 %) +Converting the step to Cartesian: 0.000 s ( 3.042 %) +Storing new data : 0.000 s ( 2.692 %) +Checking convergence : 0.000 s ( 1.923 %) +Final printing : 0.001 s (19.685 %) +Total time : 0.003 s + +Time for energy+gradient : 26.420 s +Time for complete geometry iter : 26.449 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.498231 0.607624 -0.113512 + C 1.705854 -0.778015 -0.224227 + N 0.547438 -1.562962 -0.118875 + C 0.308974 1.347378 0.084736 + C -0.802714 0.432031 0.179868 + C -0.674873 -0.955145 0.080520 + N -2.155113 0.646373 0.360623 + C -2.751550 -0.581686 0.361863 + N -1.882526 -1.578844 0.195064 + C 0.671630 -3.011219 -0.215104 + O 2.815774 -1.260483 -0.403850 + O 0.292948 2.573112 0.153375 + H 1.019005 -3.446821 0.744758 + H 2.355199 1.161363 -0.201228 + H -3.834469 -0.706339 0.489652 + H 1.413904 -3.260067 -0.995313 + H -0.321061 -3.426979 -0.462995 + H -2.590466 1.562782 0.477095 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.831245 1.148243 -0.214506 + 1 C 6.0000 0 12.011 3.223597 -1.470236 -0.423727 + 2 N 7.0000 0 14.007 1.034508 -2.953570 -0.224640 + 3 C 6.0000 0 12.011 0.583877 2.546175 0.160127 + 4 C 6.0000 0 12.011 -1.516909 0.816421 0.339901 + 5 C 6.0000 0 12.011 -1.275325 -1.804963 0.152160 + 6 N 7.0000 0 14.007 -4.072574 1.221468 0.681478 + 7 C 6.0000 0 12.011 -5.199675 -1.099226 0.683823 + 8 N 7.0000 0 14.007 -3.557458 -2.983583 0.368617 + 9 C 6.0000 0 12.011 1.269196 -5.690379 -0.406487 + 10 O 8.0000 0 15.999 5.321043 -2.381967 -0.763167 + 11 O 8.0000 0 15.999 0.553591 4.862478 0.289836 + 12 H 1.0000 0 1.008 1.925641 -6.513547 1.407389 + 13 H 1.0000 0 1.008 4.450682 2.194658 -0.380267 + 14 H 1.0000 0 1.008 -7.246097 -1.334787 0.925308 + 15 H 1.0000 0 1.008 2.671892 -6.160634 -1.880870 + 16 H 1.0000 0 1.008 -0.606717 -6.476052 -0.874935 + 17 H 1.0000 0 1.008 -4.895271 2.953231 0.901579 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405475648444 0.00000000 0.00000000 + N 2 1 0 1.403270285502 115.06284468 0.00000000 + C 1 2 3 1.414520324660 130.60422272 359.84675886 + C 4 1 2 1.443177047211 108.97610616 0.29680692 + C 3 2 1 1.379580590544 119.72307348 359.91342211 + N 5 4 1 1.381158307093 131.64114720 180.52222465 + C 7 5 4 1.365234957350 106.75621744 179.40444133 + N 8 7 5 1.333172798114 112.82491641 0.00000000 + C 3 2 1 1.456754184201 118.73575043 180.32249081 + O 2 1 3 1.223504375109 122.29935011 179.75855521 + O 4 1 2 1.227759429010 122.74621500 180.42135220 + H 10 3 2 1.109843636181 111.08504483 79.65888336 + H 1 2 3 1.024068632106 113.74866041 180.49354645 + H 8 7 5 1.097534810979 122.23049108 179.96142290 + H 10 3 2 1.105271144410 109.13023838 320.47557249 + H 10 3 2 1.104418850516 108.20723517 199.43076706 + H 7 5 4 1.021226553035 124.86290285 358.86225009 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.655964063454 0.00000000 0.00000000 + N 2 1 0 2.651796531468 115.06284468 0.00000000 + C 1 2 3 2.673056024474 130.60422272 359.84675886 + C 4 1 2 2.727209381990 108.97610616 0.29680692 + C 3 2 1 2.607029495801 119.72307348 359.91342211 + N 5 4 1 2.610010947995 131.64114720 180.52222465 + C 7 5 4 2.579920177847 106.75621744 179.40444133 + N 8 7 5 2.519331477629 112.82491641 0.00000000 + C 3 2 1 2.752866452584 118.73575043 180.32249081 + O 2 1 3 2.312088192610 122.29935011 179.75855521 + O 4 1 2 2.320129079168 122.74621500 180.42135220 + H 10 3 2 2.097300523858 111.08504483 79.65888336 + H 1 2 3 1.935209257019 113.74866041 180.49354645 + H 8 7 5 2.074040215194 122.23049108 179.96142290 + H 10 3 2 2.088659766660 109.13023838 320.47557249 + H 10 3 2 2.087049164615 108.20723517 199.43076706 + H 7 5 4 1.929838505925 124.86290285 358.86225009 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3672 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9625 + la=0 lb=0: 1041 shell pairs + la=1 lb=0: 1307 shell pairs + la=1 lb=1: 434 shell pairs + la=2 lb=0: 494 shell pairs + la=2 lb=1: 325 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.41 + MB left = 4087.59 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.122002268314 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.241e-04 +Time for diagonalization ... 0.005 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 ... 0.007 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 ... 91527 +Total number of batches ... 1439 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5085 +Grids setup in 0.9 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6641193859794612 0.00e+00 5.57e-05 1.30e-03 3.35e-03 0.700 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -600.6641483609104171 -2.90e-05 1.68e-04 3.88e-03 2.58e-03 1.1 + *** Restarting incremental Fock matrix formation *** + 3 -600.6642219608849018 -7.36e-05 2.52e-05 4.94e-04 9.15e-05 1.3 + 4 -600.6642226481338867 -6.87e-07 1.50e-05 3.29e-04 6.21e-05 1.1 + 5 -600.6642222396218358 4.09e-07 1.21e-05 2.52e-04 1.17e-04 1.3 + 6 -600.6642227500543640 -5.10e-07 4.00e-06 1.15e-04 1.90e-05 1.3 + 7 -600.6642227022590532 4.78e-08 2.89e-06 8.98e-05 4.78e-05 1.3 + 8 -600.6642227625906116 -6.03e-08 8.86e-07 1.95e-05 2.69e-06 1.3 + 9 -600.6642227606206461 1.97e-09 5.87e-07 1.46e-05 5.87e-06 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66422276253468 Eh -16344.90446 eV + +Components: +Nuclear Repulsion : 699.12200226831385 Eh 19024.07685 eV +Electronic Energy : -1299.78622503084853 Eh -35368.98131 eV +One Electron Energy: -2204.52951155831533 Eh -59988.29776 eV +Two Electron Energy: 904.74328652746692 Eh 24619.31645 eV + +Virial components: +Potential Energy : -1195.81618468723718 Eh -32539.81268 eV +Kinetic Energy : 595.15196192470239 Eh 16194.90822 eV +Virial Ratio : 2.00926193844679 + +DFT components: +N(Alpha) : 43.000006447659 electrons +N(Beta) : 43.000006447659 electrons +N(Total) : 86.000012895319 electrons +E(X) : -75.950766816366 Eh +E(C) : -2.946804330053 Eh +E(XC) : -78.897571146419 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9700e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4649e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.8736e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5842e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.8688e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.3745e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 12 sec +Finished LeanSCF after 12.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021724880 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.685947642042 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.7 sec) +XC gradient ... done ( 8.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000297324 0.000235682 -0.000023218 + 2 C : 0.000398240 -0.000067304 -0.000057307 + 3 N : 0.000208046 -0.000314555 -0.000045678 + 4 C : 0.000119227 0.000449531 0.000011496 + 5 C : -0.000285757 0.000146580 0.000046566 + 6 C : -0.000518192 0.000022946 0.000067176 + 7 N : -0.000350666 -0.000001314 0.000045550 + 8 C : -0.000129141 -0.000012480 0.000017633 + 9 N : -0.000429788 -0.000183712 0.000041455 + 10 C : 0.000118394 -0.000515203 -0.000045105 + 11 O : 0.000425644 -0.000080894 -0.000066218 + 12 O : 0.000109751 0.000451341 0.000011622 + 13 H : 0.000033828 -0.000122546 0.000027215 + 14 H : 0.000161522 0.000106528 -0.000015885 + 15 H : -0.000085911 -0.000013806 0.000010090 + 16 H : 0.000035518 -0.000094863 -0.000027298 + 17 H : 0.000010856 -0.000126201 -0.000021214 + 18 H : -0.000118895 0.000120271 0.000023121 + +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 ... 0.0014903891 +RMS gradient ... 0.0002028163 +MAX gradient ... 0.0005181924 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000114742 -0.000300626 0.000229703 + 2 C : -0.000274721 0.000267650 0.000022491 + 3 N : 0.000071777 0.000209571 0.000428072 + 4 C : 0.000210545 -0.000402487 0.000053137 + 5 C : 0.000472096 0.000020900 -0.000069467 + 6 C : -0.000034831 0.000113193 -0.000233500 + 7 N : -0.000177776 0.000285819 -0.000089271 + 8 C : 0.000150944 -0.000457041 -0.000146058 + 9 N : -0.000398579 0.000021613 0.000220633 + 10 C : 0.000027765 0.000051185 -0.000116435 + 11 O : 0.000208833 -0.000107882 -0.000163201 + 12 O : -0.000162652 0.000276986 -0.000098552 + 13 H : -0.000030553 -0.000028216 -0.000000657 + 14 H : -0.000037812 0.000050446 -0.000121085 + 15 H : -0.000007886 -0.000044275 -0.000039291 + 16 H : 0.000011083 -0.000018680 0.000014254 + 17 H : -0.000008421 -0.000006576 -0.000043611 + 18 H : 0.000094930 0.000068418 0.000152839 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000299197 0.0000391464 -0.0000901345 + +Norm of the Cartesian gradient ... 0.0013783135 +RMS gradient ... 0.0001875647 +MAX gradient ... 0.0004720957 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.142 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.313 sec ( 2.8%) +RI-J Coulomb gradient .... 2.680 sec ( 24.1%) +XC gradient .... 8.114 sec ( 72.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.685947642 Eh +Current gradient norm .... 0.001378314 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 .... 0.999039235 +Lowest eigenvalues of augmented Hessian: + -0.000015308 0.006292248 0.006879647 0.014599229 0.016728708 +Length of the computed step .... 0.043866887 +The final length of the internal step .... 0.043866887 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0045984992 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0055087577 RMS(Int)= 1.7406136248 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000007669 +Previously predicted energy change .... -0.000016823 +Actually observed energy change .... -0.000022229 +Ratio of predicted to observed change .... 1.321364760 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000222287 0.0000050000 NO + RMS gradient 0.0000980501 0.0001000000 YES + MAX gradient 0.0003404164 0.0003000000 NO + RMS step 0.0045984992 0.0020000000 NO + MAX step 0.0136210413 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.09 + Max(Dihed) 0.78 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) 1.4055 -0.000244 0.0004 1.4058 + 2. B(N 2,C 1) 1.4033 -0.000073 0.0001 1.4034 + 3. B(C 3,N 0) 1.4145 -0.000159 0.0000 1.4145 + 4. B(C 4,C 3) 1.4432 -0.000185 0.0003 1.4435 + 5. B(C 5,C 4) 1.3966 -0.000112 -0.0001 1.3965 + 6. B(C 5,N 2) 1.3796 -0.000049 0.0000 1.3796 + 7. B(N 6,C 4) 1.3812 0.000163 -0.0001 1.3810 + 8. B(C 7,N 6) 1.3652 0.000340 -0.0005 1.3648 + 9. B(N 8,C 7) 1.3332 -0.000283 0.0002 1.3334 + 10. B(N 8,C 5) 1.3640 0.000229 -0.0000 1.3640 + 11. B(C 9,N 2) 1.4568 0.000011 -0.0001 1.4567 + 12. B(O 10,C 1) 1.2235 0.000256 -0.0002 1.2233 + 13. B(O 11,C 3) 1.2278 0.000273 -0.0001 1.2276 + 14. B(H 12,C 9) 1.1098 0.000001 0.0000 1.1099 + 15. B(H 13,N 0) 1.0241 0.000006 0.0000 1.0241 + 16. B(H 14,C 7) 1.0975 0.000008 0.0000 1.0975 + 17. B(H 15,C 9) 1.1053 0.000002 -0.0000 1.1052 + 18. B(H 16,C 9) 1.1044 0.000019 -0.0000 1.1044 + 19. B(H 17,N 6) 1.0212 0.000038 -0.0001 1.0211 + 20. A(C 1,N 0,H 13) 113.75 0.000036 -0.01 113.74 + 21. A(C 3,N 0,H 13) 115.64 -0.000060 0.03 115.67 + 22. A(C 1,N 0,C 3) 130.60 0.000023 -0.01 130.59 + 23. A(N 0,C 1,N 2) 115.06 -0.000030 -0.01 115.05 + 24. A(N 0,C 1,O 10) 122.30 0.000032 0.01 122.30 + 25. A(N 2,C 1,O 10) 122.64 -0.000003 -0.00 122.63 + 26. A(C 1,N 2,C 9) 118.74 -0.000051 -0.04 118.70 + 27. A(C 5,N 2,C 9) 121.54 -0.000028 -0.02 121.52 + 28. A(C 1,N 2,C 5) 119.72 0.000080 -0.03 119.70 + 29. A(C 4,C 3,O 11) 128.28 -0.000165 0.00 128.28 + 30. A(N 0,C 3,O 11) 122.75 0.000170 0.02 122.76 + 31. A(N 0,C 3,C 4) 108.98 -0.000005 -0.01 108.97 + 32. A(C 3,C 4,N 6) 131.64 -0.000032 -0.02 131.62 + 33. A(C 3,C 4,C 5) 123.70 0.000097 0.00 123.70 + 34. A(C 5,C 4,N 6) 104.66 -0.000066 0.02 104.68 + 35. A(N 2,C 5,C 4) 121.94 -0.000166 0.01 121.95 + 36. A(C 4,C 5,N 8) 111.54 0.000113 -0.02 111.52 + 37. A(N 2,C 5,N 8) 126.52 0.000053 0.01 126.53 + 38. A(C 4,N 6,H 17) 124.86 -0.000066 0.09 124.96 + 39. A(C 7,N 6,H 17) 128.38 0.000128 -0.05 128.33 + 40. A(C 4,N 6,C 7) 106.76 -0.000062 -0.01 106.75 + 41. A(N 6,C 7,N 8) 112.82 0.000051 0.02 112.84 + 42. A(N 8,C 7,H 14) 124.94 -0.000075 -0.08 124.87 + 43. A(N 6,C 7,H 14) 122.23 0.000024 0.06 122.29 + 44. A(C 5,N 8,C 7) 104.22 -0.000037 -0.01 104.21 + 45. A(H 15,C 9,H 16) 111.13 -0.000014 -0.03 111.10 + 46. A(H 12,C 9,H 16) 109.13 -0.000018 0.01 109.14 + 47. A(N 2,C 9,H 16) 108.21 -0.000010 -0.01 108.20 + 48. A(H 12,C 9,H 15) 108.18 -0.000019 0.02 108.19 + 49. A(N 2,C 9,H 15) 109.13 0.000021 0.02 109.15 + 50. A(N 2,C 9,H 12) 111.09 0.000039 -0.01 111.08 + 51. D(N 2,C 1,N 0,C 3) -0.15 -0.000016 0.54 0.39 + 52. D(N 2,C 1,N 0,H 13) -179.51 0.000090 -0.18 -179.69 + 53. D(O 10,C 1,N 0,H 13) 0.25 0.000001 -0.23 0.02 + 54. D(O 10,C 1,N 0,C 3) 179.61 -0.000105 0.49 180.10 + 55. D(C 9,N 2,C 1,N 0) -179.68 -0.000076 0.44 -179.24 + 56. D(C 5,N 2,C 1,N 0) -0.09 0.000039 -0.59 -0.68 + 57. D(C 5,N 2,C 1,O 10) -179.84 0.000128 -0.55 -180.39 + 58. D(C 9,N 2,C 1,O 10) 0.56 0.000014 0.48 1.05 + 59. D(O 11,C 3,N 0,H 13) -0.24 -0.000017 0.15 -0.09 + 60. D(O 11,C 3,N 0,C 1) -179.58 0.000090 -0.58 -180.16 + 61. D(C 4,C 3,N 0,C 1) 0.30 -0.000007 -0.27 0.03 + 62. D(C 4,C 3,N 0,H 13) 179.64 -0.000114 0.46 180.10 + 63. D(N 6,C 4,C 3,N 0) -179.48 0.000026 -0.20 -179.68 + 64. D(C 5,C 4,C 3,O 11) 179.64 -0.000096 0.42 180.06 + 65. D(C 5,C 4,C 3,N 0) -0.23 0.000008 0.08 -0.14 + 66. D(N 6,C 4,C 3,O 11) 0.39 -0.000077 0.13 0.52 + 67. D(N 8,C 5,C 4,N 6) -0.10 -0.000008 0.06 -0.03 + 68. D(N 2,C 5,C 4,N 6) 179.46 0.000001 0.01 179.47 + 69. D(N 2,C 5,C 4,C 3) 0.04 0.000016 -0.22 -0.18 + 70. D(N 8,C 5,N 2,C 9) -0.80 0.000088 -0.65 -1.44 + 71. D(N 8,C 5,N 2,C 1) 179.63 -0.000030 0.40 180.03 + 72. D(N 8,C 5,C 4,C 3) -179.52 0.000006 -0.16 -179.68 + 73. D(C 4,C 5,N 2,C 9) 179.71 0.000077 -0.58 179.13 + 74. D(C 4,C 5,N 2,C 1) 0.14 -0.000041 0.47 0.60 + 75. D(H 17,N 6,C 4,C 5) 179.51 -0.000053 0.24 179.74 + 76. D(H 17,N 6,C 4,C 3) -1.14 -0.000068 0.49 -0.65 + 77. D(C 7,N 6,C 4,C 5) 0.05 -0.000028 0.02 0.07 + 78. D(C 7,N 6,C 4,C 3) 179.40 -0.000043 0.27 179.67 + 79. D(H 14,C 7,N 6,C 4) 179.96 0.000013 0.00 179.96 + 80. D(N 8,C 7,N 6,H 17) -179.42 0.000085 -0.33 -179.74 + 81. D(N 8,C 7,N 6,C 4) 0.02 0.000057 -0.10 -0.08 + 82. D(H 14,C 7,N 6,H 17) 0.53 0.000040 -0.23 0.30 + 83. D(C 5,N 8,C 7,H 14) 179.98 -0.000014 0.03 180.01 + 84. D(C 5,N 8,C 7,N 6) -0.07 -0.000060 0.13 0.06 + 85. D(C 7,N 8,C 5,C 4) 0.11 0.000041 -0.12 -0.01 + 86. D(C 7,N 8,C 5,N 2) -179.43 0.000032 -0.06 -179.49 + 87. D(H 16,C 9,N 2,C 1) -160.57 0.000085 -0.75 -161.32 + 88. D(H 15,C 9,N 2,C 5) 140.89 -0.000042 0.28 141.17 + 89. D(H 15,C 9,N 2,C 1) -39.52 0.000075 -0.78 -40.30 + 90. D(H 12,C 9,N 2,C 5) -99.92 -0.000028 0.31 -99.62 + 91. D(H 12,C 9,N 2,C 1) 79.66 0.000089 -0.75 78.91 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.082 %) +Internal coordinates : 0.000 s ( 0.126 %) +B/P matrices and projection : 0.001 s ( 2.443 %) +Hessian update/contruction : 0.038 s (93.013 %) +Making the step : 0.001 s ( 2.211 %) +Converting the step to Cartesian: 0.000 s ( 0.281 %) +Storing new data : 0.000 s ( 0.138 %) +Checking convergence : 0.000 s ( 0.145 %) +Final printing : 0.001 s ( 1.562 %) +Total time : 0.041 s + +Time for energy+gradient : 24.996 s +Time for complete geometry iter : 25.077 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.497860 0.608025 -0.117119 + C 1.705667 -0.778052 -0.226709 + N 0.546131 -1.562507 -0.129033 + C 0.308824 1.347590 0.083374 + C -0.803273 0.432036 0.176167 + C -0.675584 -0.954913 0.074690 + N -2.154933 0.646602 0.361322 + C -2.751193 -0.581051 0.363270 + N -1.883139 -1.578384 0.190771 + C 0.671752 -3.011198 -0.214913 + O 2.816198 -1.260968 -0.399912 + O 0.293681 2.572653 0.160958 + H 1.021701 -3.439255 0.747416 + H 2.356183 1.160980 -0.196190 + H -3.833592 -0.706973 0.494206 + H 1.412188 -3.265273 -0.995131 + H -0.321020 -3.429745 -0.457604 + H -2.591264 1.562538 0.476887 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.830546 1.149001 -0.221323 + 1 C 6.0000 0 12.011 3.223243 -1.470305 -0.428419 + 2 N 7.0000 0 14.007 1.032037 -2.952711 -0.243837 + 3 C 6.0000 0 12.011 0.583594 2.546576 0.157555 + 4 C 6.0000 0 12.011 -1.517967 0.816430 0.332907 + 5 C 6.0000 0 12.011 -1.276669 -1.804524 0.141143 + 6 N 7.0000 0 14.007 -4.072234 1.221901 0.682800 + 7 C 6.0000 0 12.011 -5.199001 -1.098028 0.686481 + 8 N 7.0000 0 14.007 -3.558617 -2.982714 0.360504 + 9 C 6.0000 0 12.011 1.269428 -5.690340 -0.406126 + 10 O 8.0000 0 15.999 5.321844 -2.382885 -0.755725 + 11 O 8.0000 0 15.999 0.554976 4.861610 0.304167 + 12 H 1.0000 0 1.008 1.930734 -6.499250 1.412412 + 13 H 1.0000 0 1.008 4.452541 2.193935 -0.370745 + 14 H 1.0000 0 1.008 -7.244439 -1.335985 0.933914 + 15 H 1.0000 0 1.008 2.668648 -6.170472 -1.880525 + 16 H 1.0000 0 1.008 -0.606639 -6.481279 -0.864746 + 17 H 1.0000 0 1.008 -4.896780 2.952769 0.901185 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405845824096 0.00000000 0.00000000 + N 2 1 0 1.403365703663 115.05966426 0.00000000 + C 1 2 3 1.414552921248 130.59989859 0.38057628 + C 4 1 2 1.443471608332 108.97181673 0.02531301 + C 3 2 1 1.379586899485 119.72216461 359.32235288 + N 5 4 1 1.381052662051 131.61416768 180.32160918 + C 7 5 4 1.364793897428 106.73985512 179.66870254 + N 8 7 5 1.333396759153 112.84279507 359.91856019 + C 3 2 1 1.456661462013 118.72223986 180.76462634 + O 2 1 3 1.223310261018 122.30571276 179.71409211 + O 4 1 2 1.227611276454 122.75634519 179.83947514 + H 10 3 2 1.109852952952 111.07868620 78.90840451 + H 1 2 3 1.024075109525 113.73159619 180.30847104 + H 8 7 5 1.097537450913 122.29187558 179.96224407 + H 10 3 2 1.105232676980 109.14863729 319.69804411 + H 10 3 2 1.104389505007 108.20050507 198.68079926 + H 7 5 4 1.021115850817 124.94204075 359.34720729 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.656663594058 0.00000000 0.00000000 + N 2 1 0 2.651976845661 115.05966426 0.00000000 + C 1 2 3 2.673117623096 130.59989859 0.38057628 + C 4 1 2 2.727766021838 108.97181673 0.02531301 + C 3 2 1 2.607041417971 119.72216461 359.32235288 + N 5 4 1 2.609811307800 131.61416768 180.32160918 + C 7 5 4 2.579086695387 106.73985512 179.66870254 + N 8 7 5 2.519754702658 112.84279507 359.91856019 + C 3 2 1 2.752691233041 118.72223986 180.76462634 + O 2 1 3 2.311721370140 122.30571276 179.71409211 + O 4 1 2 2.319849111411 122.75634519 179.83947514 + H 10 3 2 2.097318130003 111.07868620 78.90840451 + H 1 2 3 1.935221497568 113.73159619 180.30847104 + H 8 7 5 2.074045203947 122.29187558 179.96224407 + H 10 3 2 2.088587073754 109.14863729 319.69804411 + H 10 3 2 2.086993709640 108.20050507 198.68079926 + H 7 5 4 1.929629309051 124.94204075 359.34720729 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3673 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9626 + la=0 lb=0: 1042 shell pairs + la=1 lb=0: 1307 shell pairs + la=1 lb=1: 434 shell pairs + la=2 lb=0: 494 shell pairs + la=2 lb=1: 325 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.41 + MB left = 4087.59 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.121139509613 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.248e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 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 ... 91523 +Total number of batches ... 1438 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5085 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 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: 14.1 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6641044684624831 0.00e+00 3.97e-05 1.08e-03 4.01e-03 0.700 1.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -600.6641397397618221 -3.53e-05 1.21e-04 3.47e-03 3.11e-03 1.2 + *** Restarting incremental Fock matrix formation *** + 3 -600.6642293029137818 -8.96e-05 2.06e-05 3.97e-04 1.11e-04 1.6 + 4 -600.6642301758281519 -8.73e-07 1.45e-05 3.53e-04 6.87e-05 1.3 + 5 -600.6642297034641160 4.72e-07 1.16e-05 2.82e-04 1.33e-04 1.3 + 6 -600.6642302931873019 -5.90e-07 5.04e-06 1.39e-04 2.23e-05 1.2 + 7 -600.6642302295374520 6.36e-08 3.46e-06 9.47e-05 4.39e-05 1.2 + 8 -600.6642303097694366 -8.02e-08 1.14e-06 2.91e-05 5.65e-06 2.0 + 9 -600.6642303077383076 2.03e-09 7.41e-07 2.01e-05 1.09e-05 3.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66423031401450 Eh -16344.90467 eV + +Components: +Nuclear Repulsion : 699.12113950961316 Eh 19024.05337 eV +Electronic Energy : -1299.78536982362766 Eh -35368.95804 eV +One Electron Energy: -2204.52825056455868 Eh -59988.26344 eV +Two Electron Energy: 904.74288074093113 Eh 24619.30541 eV + +Virial components: +Potential Energy : -1195.81709282087013 Eh -32539.83739 eV +Kinetic Energy : 595.15286250685551 Eh 16194.93272 eV +Virial Ratio : 2.00926042392528 + +DFT components: +N(Alpha) : 43.000004458917 electrons +N(Beta) : 43.000004458917 electrons +N(Total) : 86.000008917835 electrons +E(X) : -75.950962632535 Eh +E(C) : -2.946801242331 Eh +E(XC) : -78.897763874866 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.0311e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0067e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.4097e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1074e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0857e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8314e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 19.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021724713 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.685955027280 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.9 sec) +XC gradient ... done ( 7.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000297081 0.000235874 -0.000025043 + 2 C : 0.000398291 -0.000067355 -0.000057217 + 3 N : 0.000207645 -0.000314457 -0.000048508 + 4 C : 0.000119277 0.000449569 0.000011754 + 5 C : -0.000287355 0.000145579 0.000046361 + 6 C : -0.000518463 0.000022764 0.000067317 + 7 N : -0.000350768 -0.000001056 0.000045666 + 8 C : -0.000127337 -0.000011925 0.000017129 + 9 N : -0.000429816 -0.000183334 0.000040561 + 10 C : 0.000118516 -0.000515231 -0.000044145 + 11 O : 0.000425778 -0.000080930 -0.000065177 + 12 O : 0.000109963 0.000451259 0.000013191 + 13 H : 0.000034066 -0.000122483 0.000027434 + 14 H : 0.000161711 0.000106420 -0.000014675 + 15 H : -0.000085790 -0.000013808 0.000010343 + 16 H : 0.000035317 -0.000095004 -0.000027219 + 17 H : 0.000010896 -0.000126137 -0.000020936 + 18 H : -0.000119011 0.000120257 0.000023164 + +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 ... 0.0014905333 +RMS gradient ... 0.0002028359 +MAX gradient ... 0.0005184629 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000145146 -0.000082493 0.000226387 + 2 C : 0.000070207 0.000028401 0.000202134 + 3 N : -0.000048590 0.000132549 -0.000039552 + 4 C : 0.000221407 -0.000059783 -0.000553190 + 5 C : 0.000131168 -0.000339378 0.000137033 + 6 C : 0.000074353 0.000061841 0.000079151 + 7 N : -0.000161357 0.000295119 -0.000135549 + 8 C : 0.000316192 0.000134228 0.000189773 + 9 N : -0.000336194 -0.000054626 -0.000127468 + 10 C : 0.000066791 0.000064443 0.000024229 + 11 O : 0.000007945 -0.000030878 -0.000149107 + 12 O : -0.000136261 0.000079035 0.000189828 + 13 H : -0.000052701 -0.000014310 0.000008377 + 14 H : -0.000002627 0.000023787 -0.000033154 + 15 H : 0.000006963 -0.000156893 -0.000025185 + 16 H : -0.000016111 -0.000007029 0.000009628 + 17 H : 0.000004851 -0.000022885 -0.000033615 + 18 H : -0.000000892 -0.000051130 0.000030281 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000257847 0.0000424145 -0.0000873497 + +Norm of the Cartesian gradient ... 0.0011042224 +RMS gradient ... 0.0001502656 +MAX gradient ... 0.0005531899 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.537 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.331 sec ( 3.5%) +RI-J Coulomb gradient .... 1.890 sec ( 19.8%) +XC gradient .... 7.281 sec ( 76.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.685955027 Eh +Current gradient norm .... 0.001104222 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 .... 0.999771667 +Lowest eigenvalues of augmented Hessian: + -0.000005474 0.004654968 0.006909390 0.014766744 0.016229687 +Length of the computed step .... 0.021373387 +The final length of the internal step .... 0.021373387 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0022405397 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0026874464 RMS(Int)= 0.6584572480 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002738 +Previously predicted energy change .... -0.000007669 +Actually observed energy change .... -0.000007385 +Ratio of predicted to observed change .... 0.963051226 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000073852 0.0000050000 NO + RMS gradient 0.0000701989 0.0001000000 YES + MAX gradient 0.0002373682 0.0003000000 YES + RMS step 0.0022405397 0.0020000000 NO + MAX step 0.0071039341 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.02 + Max(Dihed) 0.41 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) 1.4058 -0.000040 0.0001 1.4060 + 2. B(N 2,C 1) 1.4034 0.000013 -0.0000 1.4033 + 3. B(C 3,N 0) 1.4146 -0.000123 0.0001 1.4147 + 4. B(C 4,C 3) 1.4435 -0.000014 0.0001 1.4436 + 5. B(C 5,C 4) 1.3965 -0.000142 0.0001 1.3966 + 6. B(C 5,N 2) 1.3796 -0.000043 0.0001 1.3797 + 7. B(N 6,C 4) 1.3811 0.000092 -0.0002 1.3809 + 8. B(C 7,N 6) 1.3648 -0.000001 -0.0002 1.3646 + 9. B(N 8,C 7) 1.3334 -0.000120 0.0002 1.3336 + 10. B(N 8,C 5) 1.3640 0.000110 -0.0002 1.3638 + 11. B(C 9,N 2) 1.4567 -0.000021 -0.0000 1.4566 + 12. B(O 10,C 1) 1.2233 0.000040 -0.0001 1.2232 + 13. B(O 11,C 3) 1.2276 0.000093 -0.0001 1.2275 + 14. B(H 12,C 9) 1.1099 -0.000004 0.0000 1.1099 + 15. B(H 13,N 0) 1.0241 0.000013 -0.0000 1.0240 + 16. B(H 14,C 7) 1.0975 0.000008 -0.0000 1.0975 + 17. B(H 15,C 9) 1.1052 -0.000015 0.0000 1.1053 + 18. B(H 16,C 9) 1.1044 0.000011 -0.0000 1.1044 + 19. B(H 17,N 6) 1.0211 -0.000043 0.0000 1.0211 + 20. A(C 1,N 0,H 13) 113.73 0.000016 -0.00 113.73 + 21. A(C 3,N 0,H 13) 115.67 -0.000020 0.02 115.69 + 22. A(C 1,N 0,C 3) 130.60 0.000004 -0.02 130.58 + 23. A(N 0,C 1,N 2) 115.06 -0.000050 0.00 115.06 + 24. A(N 0,C 1,O 10) 122.31 0.000053 -0.00 122.30 + 25. A(N 2,C 1,O 10) 122.63 -0.000003 0.00 122.64 + 26. A(C 1,N 2,C 9) 118.72 -0.000040 0.00 118.72 + 27. A(C 5,N 2,C 9) 121.54 -0.000027 0.00 121.54 + 28. A(C 1,N 2,C 5) 119.72 0.000067 -0.01 119.71 + 29. A(C 4,C 3,O 11) 128.27 -0.000185 0.02 128.29 + 30. A(N 0,C 3,O 11) 122.76 0.000185 -0.02 122.74 + 31. A(N 0,C 3,C 4) 108.97 -0.000000 -0.01 108.96 + 32. A(C 3,C 4,N 6) 131.61 -0.000144 0.01 131.63 + 33. A(C 3,C 4,C 5) 123.70 0.000062 -0.01 123.69 + 34. A(C 5,C 4,N 6) 104.69 0.000082 -0.00 104.68 + 35. A(N 2,C 5,C 4) 121.95 -0.000082 0.02 121.96 + 36. A(C 4,C 5,N 8) 111.52 -0.000010 -0.00 111.52 + 37. A(N 2,C 5,N 8) 126.53 0.000092 -0.01 126.52 + 38. A(C 4,N 6,H 17) 124.94 0.000100 0.02 124.96 + 39. A(C 7,N 6,H 17) 128.32 0.000048 -0.01 128.31 + 40. A(C 4,N 6,C 7) 106.74 -0.000149 0.02 106.76 + 41. A(N 6,C 7,N 8) 112.84 0.000143 -0.01 112.83 + 42. A(N 8,C 7,H 14) 124.87 -0.000237 0.01 124.88 + 43. A(N 6,C 7,H 14) 122.29 0.000094 0.00 122.30 + 44. A(C 5,N 8,C 7) 104.21 -0.000066 0.01 104.22 + 45. A(H 15,C 9,H 16) 111.10 -0.000041 0.00 111.10 + 46. A(H 12,C 9,H 16) 109.14 -0.000014 0.01 109.14 + 47. A(N 2,C 9,H 16) 108.20 0.000020 -0.00 108.20 + 48. A(H 12,C 9,H 15) 108.19 0.000009 -0.00 108.19 + 49. A(N 2,C 9,H 15) 109.15 0.000005 0.01 109.15 + 50. A(N 2,C 9,H 12) 111.08 0.000021 -0.01 111.07 + 51. D(N 2,C 1,N 0,C 3) 0.38 -0.000022 0.27 0.65 + 52. D(N 2,C 1,N 0,H 13) -179.69 0.000031 -0.11 -179.80 + 53. D(O 10,C 1,N 0,H 13) 0.02 -0.000058 0.02 0.05 + 54. D(O 10,C 1,N 0,C 3) -179.91 -0.000112 0.41 -179.50 + 55. D(C 9,N 2,C 1,N 0) -179.24 -0.000025 0.15 -179.08 + 56. D(C 5,N 2,C 1,N 0) -0.68 -0.000044 -0.09 -0.77 + 57. D(C 5,N 2,C 1,O 10) 179.61 0.000046 -0.23 179.38 + 58. D(C 9,N 2,C 1,O 10) 1.05 0.000064 0.02 1.07 + 59. D(O 11,C 3,N 0,H 13) -0.09 -0.000110 0.39 0.31 + 60. D(O 11,C 3,N 0,C 1) 179.84 -0.000055 0.01 179.85 + 61. D(C 4,C 3,N 0,C 1) 0.03 0.000080 -0.34 -0.32 + 62. D(C 4,C 3,N 0,H 13) -179.90 0.000025 0.04 -179.86 + 63. D(N 6,C 4,C 3,N 0) -179.68 -0.000060 0.15 -179.53 + 64. D(C 5,C 4,C 3,O 11) -179.94 0.000064 -0.10 -180.05 + 65. D(C 5,C 4,C 3,N 0) -0.14 -0.000079 0.27 0.13 + 66. D(N 6,C 4,C 3,O 11) 0.52 0.000083 -0.23 0.29 + 67. D(N 8,C 5,C 4,N 6) -0.03 0.000023 -0.05 -0.08 + 68. D(N 2,C 5,C 4,N 6) 179.47 0.000013 -0.03 179.44 + 69. D(N 2,C 5,C 4,C 3) -0.17 0.000028 -0.13 -0.30 + 70. D(N 8,C 5,N 2,C 9) -1.44 0.000009 -0.20 -1.64 + 71. D(N 8,C 5,N 2,C 1) -179.96 0.000028 0.05 -179.91 + 72. D(N 8,C 5,C 4,C 3) -179.68 0.000039 -0.15 -179.82 + 73. D(C 4,C 5,N 2,C 9) 179.13 0.000022 -0.22 178.91 + 74. D(C 4,C 5,N 2,C 1) 0.61 0.000041 0.03 0.65 + 75. D(H 17,N 6,C 4,C 5) 179.74 -0.000013 0.19 179.93 + 76. D(H 17,N 6,C 4,C 3) -0.65 -0.000029 0.30 -0.36 + 77. D(C 7,N 6,C 4,C 5) 0.07 0.000028 -0.01 0.06 + 78. D(C 7,N 6,C 4,C 3) 179.67 0.000012 0.10 179.77 + 79. D(H 14,C 7,N 6,C 4) 179.96 -0.000001 -0.03 179.94 + 80. D(N 8,C 7,N 6,H 17) -179.75 -0.000031 -0.13 -179.88 + 81. D(N 8,C 7,N 6,C 4) -0.08 -0.000073 0.07 -0.01 + 82. D(H 14,C 7,N 6,H 17) 0.30 0.000041 -0.23 0.07 + 83. D(C 5,N 8,C 7,H 14) -179.99 0.000011 -0.01 -179.99 + 84. D(C 5,N 8,C 7,N 6) 0.06 0.000085 -0.10 -0.04 + 85. D(C 7,N 8,C 5,C 4) -0.01 -0.000065 0.09 0.08 + 86. D(C 7,N 8,C 5,N 2) -179.49 -0.000053 0.07 -179.41 + 87. D(H 16,C 9,N 2,C 1) -161.32 0.000043 -0.34 -161.66 + 88. D(H 15,C 9,N 2,C 5) 141.17 0.000025 -0.08 141.08 + 89. D(H 15,C 9,N 2,C 1) -40.30 0.000008 -0.34 -40.64 + 90. D(H 12,C 9,N 2,C 5) -99.62 0.000052 -0.09 -99.71 + 91. D(H 12,C 9,N 2,C 1) 78.91 0.000034 -0.34 78.57 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.049 %) +Internal coordinates : 0.000 s ( 0.056 %) +B/P matrices and projection : 0.002 s ( 3.650 %) +Hessian update/contruction : 0.063 s (93.578 %) +Making the step : 0.001 s ( 1.373 %) +Converting the step to Cartesian: 0.000 s ( 0.165 %) +Storing new data : 0.000 s ( 0.083 %) +Checking convergence : 0.000 s ( 0.108 %) +Final printing : 0.001 s ( 0.936 %) +Total time : 0.067 s + +Time for energy+gradient : 31.630 s +Time for complete geometry iter : 31.795 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.497677 0.608244 -0.118779 + C 1.705339 -0.777987 -0.228717 + N 0.545776 -1.562450 -0.131753 + C 0.309159 1.347571 0.086594 + C -0.803400 0.432135 0.176389 + C -0.675720 -0.954813 0.073410 + N -2.154911 0.646431 0.361662 + C -2.751363 -0.580948 0.362156 + N -1.882989 -1.578303 0.189944 + C 0.671794 -3.011266 -0.214537 + O 2.816164 -1.261013 -0.399149 + O 0.294379 2.572581 0.163734 + H 1.025734 -3.436624 0.747548 + H 2.356396 1.160856 -0.195538 + H -3.833729 -0.706843 0.493248 + H 1.409341 -3.267014 -0.996967 + H -0.321728 -3.430824 -0.452276 + H -2.591733 1.562371 0.475482 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.830199 1.149414 -0.224460 + 1 C 6.0000 0 12.011 3.222623 -1.470182 -0.432213 + 2 N 7.0000 0 14.007 1.031366 -2.952602 -0.248977 + 3 C 6.0000 0 12.011 0.584225 2.546540 0.163638 + 4 C 6.0000 0 12.011 -1.518205 0.816617 0.333326 + 5 C 6.0000 0 12.011 -1.276925 -1.804335 0.138724 + 6 N 7.0000 0 14.007 -4.072192 1.221577 0.683443 + 7 C 6.0000 0 12.011 -5.199323 -1.097832 0.684375 + 8 N 7.0000 0 14.007 -3.558333 -2.982561 0.358943 + 9 C 6.0000 0 12.011 1.269507 -5.690469 -0.405415 + 10 O 8.0000 0 15.999 5.321779 -2.382969 -0.754283 + 11 O 8.0000 0 15.999 0.556295 4.861473 0.309413 + 12 H 1.0000 0 1.008 1.938357 -6.494277 1.412660 + 13 H 1.0000 0 1.008 4.452943 2.193700 -0.369513 + 14 H 1.0000 0 1.008 -7.244697 -1.335740 0.932104 + 15 H 1.0000 0 1.008 2.663269 -6.173761 -1.883995 + 16 H 1.0000 0 1.008 -0.607978 -6.483318 -0.854679 + 17 H 1.0000 0 1.008 -4.897665 2.952454 0.898531 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.406002857583 0.00000000 0.00000000 + N 2 1 0 1.403343032167 115.06793018 0.00000000 + C 1 2 3 1.414693918930 130.59374403 0.65529503 + C 4 1 2 1.443562417393 108.97196220 359.67821580 + C 3 2 1 1.379624956178 119.71275120 359.23892485 + N 5 4 1 1.380881270126 131.62441180 180.45795261 + C 7 5 4 1.364629735261 106.75337710 179.76847186 + N 8 7 5 1.333584742822 112.83019016 0.00000000 + C 3 2 1 1.456641004897 118.72342654 180.92298222 + O 2 1 3 1.223231043722 122.29937737 179.85248643 + O 4 1 2 1.227524802142 122.73630457 179.83746263 + H 10 3 2 1.109868682028 111.07049213 78.57101372 + H 1 2 3 1.024046265857 113.72419965 180.19576372 + H 8 7 5 1.097519845499 122.29371779 179.93848083 + H 10 3 2 1.105251281117 109.15430470 319.36406834 + H 10 3 2 1.104370701018 108.19613578 198.34217898 + H 7 5 4 1.021134172116 124.94841101 359.64073210 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.656960344342 0.00000000 0.00000000 + N 2 1 0 2.651934002742 115.06793018 0.00000000 + C 1 2 3 2.673384070101 130.59374403 0.65529503 + C 4 1 2 2.727937626095 108.97196220 359.67821580 + C 3 2 1 2.607113334700 119.71275120 359.23892485 + N 5 4 1 2.609487424000 131.62441180 180.45795261 + C 7 5 4 2.578776473848 106.75337710 179.76847186 + N 8 7 5 2.520109940310 112.83019016 0.00000000 + C 3 2 1 2.752652574695 118.72342654 180.92298222 + O 2 1 3 2.311571671146 122.29937737 179.85248643 + O 4 1 2 2.319685698644 122.73630457 179.83746263 + H 10 3 2 2.097347853648 111.07049213 78.57101372 + H 1 2 3 1.935166990934 113.72419965 180.19576372 + H 8 7 5 2.074011934536 122.29371779 179.93848083 + H 10 3 2 2.088622230477 109.15430470 319.36406834 + H 10 3 2 2.086958175250 108.19613578 198.34217898 + H 7 5 4 1.929663931288 124.94841101 359.64073210 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3673 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9626 + la=0 lb=0: 1042 shell pairs + la=1 lb=0: 1307 shell pairs + la=1 lb=1: 434 shell pairs + la=2 lb=0: 494 shell pairs + la=2 lb=1: 325 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.41 + MB left = 4087.59 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.119864454905 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.247e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 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 ... 91521 +Total number of batches ... 1438 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5084 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.3 sec +Maximum memory used throughout the entire GUESS-calculation: 14.1 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 -600.6642145166365481 0.00e+00 1.02e-04 2.62e-03 1.13e-04 1.4 + *** Restarting incremental Fock matrix formation *** + 2 -600.6642311265682110 -1.66e-05 3.56e-05 8.79e-04 1.02e-04 1.4 + 3 -600.6642322680859252 -1.14e-06 1.44e-05 4.18e-04 6.28e-05 1.2 + 4 -600.6642318428459930 4.25e-07 1.19e-05 3.35e-04 1.63e-04 1.2 + 5 -600.6642323432729427 -5.00e-07 3.88e-06 8.76e-05 1.59e-05 1.2 + 6 -600.6642323056216810 3.77e-08 2.63e-06 7.32e-05 3.49e-05 1.2 + 7 -600.6642323534344996 -4.78e-08 1.05e-06 2.93e-05 3.49e-06 1.1 + 8 -600.6642323555061012 -2.07e-09 7.18e-07 2.30e-05 8.42e-06 1.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66423235519437 Eh -16344.90472 eV + +Components: +Nuclear Repulsion : 699.11986445490470 Eh 19024.01867 eV +Electronic Energy : -1299.78409681009907 Eh -35368.92340 eV +One Electron Energy: -2204.52598738038751 Eh -59988.20186 eV +Two Electron Energy: 904.74189057028843 Eh 24619.27846 eV + +Virial components: +Potential Energy : -1195.81732392918002 Eh -32539.84368 eV +Kinetic Energy : 595.15309157398576 Eh 16194.93896 eV +Virial Ratio : 2.00926003890299 + +DFT components: +N(Alpha) : 43.000003723674 electrons +N(Beta) : 43.000003723674 electrons +N(Total) : 86.000007447348 electrons +E(X) : -75.951018306039 Eh +E(C) : -2.946800941396 Eh +E(XC) : -78.897819247435 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.0716e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3021e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.1816e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1170e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.4197e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.6923e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 10 sec +Finished LeanSCF after 10.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021724550 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.685956905007 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) +XC gradient ... done ( 7.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000297022 0.000235986 -0.000025791 + 2 C : 0.000398215 -0.000067356 -0.000057571 + 3 N : 0.000207522 -0.000314498 -0.000049309 + 4 C : 0.000119386 0.000449575 0.000012625 + 5 C : -0.000287544 0.000145475 0.000046371 + 6 C : -0.000518422 0.000022811 0.000067148 + 7 N : -0.000350707 -0.000001164 0.000045854 + 8 C : -0.000127357 -0.000011831 0.000016951 + 9 N : -0.000429762 -0.000183262 0.000040437 + 10 C : 0.000118547 -0.000515229 -0.000043823 + 11 O : 0.000425789 -0.000080900 -0.000065037 + 12 O : 0.000110093 0.000451204 0.000013785 + 13 H : 0.000034172 -0.000122378 0.000027449 + 14 H : 0.000161772 0.000106383 -0.000014383 + 15 H : -0.000085798 -0.000013798 0.000010320 + 16 H : 0.000035220 -0.000095128 -0.000027277 + 17 H : 0.000010914 -0.000126111 -0.000020710 + 18 H : -0.000119062 0.000120223 0.000022962 + +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 ... 0.0014905301 +RMS gradient ... 0.0002028355 +MAX gradient ... 0.0005184218 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000049745 0.000074171 0.000003434 + 2 C : 0.000083644 -0.000066776 -0.000192483 + 3 N : -0.000019058 0.000033128 -0.000088750 + 4 C : 0.000222998 0.000013573 0.000347582 + 5 C : -0.000103829 -0.000284635 -0.000007697 + 6 C : -0.000000187 0.000003535 -0.000008353 + 7 N : -0.000040483 0.000124349 -0.000094345 + 8 C : 0.000193903 0.000347276 0.000042845 + 9 N : -0.000068417 -0.000087658 0.000051394 + 10 C : 0.000030253 0.000053631 0.000041834 + 11 O : -0.000061223 0.000021878 0.000051112 + 12 O : -0.000111704 -0.000005741 -0.000148510 + 13 H : -0.000060510 -0.000016605 0.000020852 + 14 H : -0.000002121 -0.000005113 0.000006657 + 15 H : 0.000013205 -0.000142471 -0.000002519 + 16 H : -0.000005318 0.000016533 0.000004435 + 17 H : 0.000007770 -0.000032781 -0.000012983 + 18 H : -0.000029178 -0.000046293 -0.000014507 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000218638 0.0000428023 -0.0000853548 + +Norm of the Cartesian gradient ... 0.0007786141 +RMS gradient ... 0.0001059560 +MAX gradient ... 0.0003475825 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.042 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.266 sec ( 2.9%) +RI-J Coulomb gradient .... 1.667 sec ( 18.4%) +XC gradient .... 7.077 sec ( 78.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.685956905 Eh +Current gradient norm .... 0.000778614 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 .... 0.999968535 +Lowest eigenvalues of augmented Hessian: + -0.000002125 0.004810444 0.006893326 0.013614643 0.016106634 +Length of the computed step .... 0.007933011 +The final length of the internal step .... 0.007933011 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0008316056 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0011761069 RMS(Int)= 0.6585012946 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001063 +Previously predicted energy change .... -0.000002738 +Actually observed energy change .... -0.000001878 +Ratio of predicted to observed change .... 0.685801472 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000018777 0.0000050000 YES + RMS gradient 0.0000532842 0.0001000000 YES + MAX gradient 0.0002036066 0.0003000000 YES + RMS step 0.0008316056 0.0020000000 YES + MAX step 0.0034216578 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.04 + Max(Dihed) 0.20 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) 1.4060 0.000056 -0.0001 1.4059 + 2. B(N 2,C 1) 1.4033 0.000035 -0.0001 1.4033 + 3. B(C 3,N 0) 1.4147 -0.000052 0.0001 1.4148 + 4. B(C 4,C 3) 1.4436 0.000046 -0.0000 1.4435 + 5. B(C 5,C 4) 1.3966 -0.000085 0.0001 1.3967 + 6. B(C 5,N 2) 1.3796 -0.000024 0.0000 1.3796 + 7. B(N 6,C 4) 1.3809 -0.000021 -0.0000 1.3808 + 8. B(C 7,N 6) 1.3646 -0.000129 0.0001 1.3647 + 9. B(N 8,C 7) 1.3336 0.000020 0.0000 1.3336 + 10. B(N 8,C 5) 1.3638 -0.000033 -0.0001 1.3637 + 11. B(C 9,N 2) 1.4566 -0.000027 0.0000 1.4567 + 12. B(O 10,C 1) 1.2232 -0.000072 0.0000 1.2233 + 13. B(O 11,C 3) 1.2275 -0.000014 -0.0000 1.2275 + 14. B(H 12,C 9) 1.1099 0.000005 -0.0000 1.1099 + 15. B(H 13,N 0) 1.0240 -0.000005 -0.0000 1.0240 + 16. B(H 14,C 7) 1.0975 0.000003 -0.0000 1.0975 + 17. B(H 15,C 9) 1.1053 -0.000010 0.0000 1.1053 + 18. B(H 16,C 9) 1.1044 0.000007 -0.0000 1.1044 + 19. B(H 17,N 6) 1.0211 -0.000031 0.0000 1.0212 + 20. A(C 1,N 0,H 13) 113.72 0.000014 -0.00 113.72 + 21. A(C 3,N 0,H 13) 115.68 0.000016 -0.00 115.68 + 22. A(C 1,N 0,C 3) 130.59 -0.000031 0.00 130.60 + 23. A(N 0,C 1,N 2) 115.07 -0.000016 -0.00 115.06 + 24. A(N 0,C 1,O 10) 122.30 0.000011 -0.00 122.30 + 25. A(N 2,C 1,O 10) 122.63 0.000004 0.00 122.64 + 26. A(C 1,N 2,C 9) 118.72 0.000003 0.00 118.73 + 27. A(C 5,N 2,C 9) 121.54 -0.000032 0.01 121.55 + 28. A(C 1,N 2,C 5) 119.71 0.000029 -0.01 119.70 + 29. A(C 4,C 3,O 11) 128.29 -0.000115 0.02 128.31 + 30. A(N 0,C 3,O 11) 122.74 0.000100 -0.02 122.72 + 31. A(N 0,C 3,C 4) 108.97 0.000014 -0.00 108.97 + 32. A(C 3,C 4,N 6) 131.62 -0.000125 0.02 131.65 + 33. A(C 3,C 4,C 5) 123.69 0.000026 -0.01 123.68 + 34. A(C 5,C 4,N 6) 104.68 0.000100 -0.02 104.67 + 35. A(N 2,C 5,C 4) 121.96 -0.000021 0.01 121.96 + 36. A(C 4,C 5,N 8) 111.52 -0.000036 0.00 111.52 + 37. A(N 2,C 5,N 8) 126.52 0.000057 -0.01 126.51 + 38. A(C 4,N 6,H 17) 124.95 0.000101 -0.01 124.94 + 39. A(C 7,N 6,H 17) 128.30 0.000011 0.02 128.31 + 40. A(C 4,N 6,C 7) 106.75 -0.000112 0.02 106.77 + 41. A(N 6,C 7,N 8) 112.83 0.000108 -0.02 112.81 + 42. A(N 8,C 7,H 14) 124.88 -0.000204 0.04 124.92 + 43. A(N 6,C 7,H 14) 122.29 0.000096 -0.03 122.27 + 44. A(C 5,N 8,C 7) 104.21 -0.000060 0.01 104.22 + 45. A(H 15,C 9,H 16) 111.10 -0.000023 0.01 111.12 + 46. A(H 12,C 9,H 16) 109.14 -0.000030 0.01 109.15 + 47. A(N 2,C 9,H 16) 108.20 0.000043 -0.01 108.19 + 48. A(H 12,C 9,H 15) 108.19 0.000025 -0.01 108.18 + 49. A(N 2,C 9,H 15) 109.15 -0.000031 0.00 109.16 + 50. A(N 2,C 9,H 12) 111.07 0.000016 -0.01 111.06 + 51. D(N 2,C 1,N 0,C 3) 0.66 -0.000014 0.02 0.67 + 52. D(N 2,C 1,N 0,H 13) -179.80 -0.000004 -0.04 -179.84 + 53. D(O 10,C 1,N 0,H 13) 0.05 0.000040 -0.06 -0.01 + 54. D(O 10,C 1,N 0,C 3) -179.49 0.000030 -0.01 -179.50 + 55. D(C 9,N 2,C 1,N 0) -179.08 0.000049 -0.11 -179.19 + 56. D(C 5,N 2,C 1,N 0) -0.76 0.000028 0.01 -0.75 + 57. D(C 5,N 2,C 1,O 10) 179.39 -0.000017 0.03 179.42 + 58. D(C 9,N 2,C 1,O 10) 1.07 0.000004 -0.09 0.98 + 59. D(O 11,C 3,N 0,H 13) 0.30 0.000081 -0.06 0.24 + 60. D(O 11,C 3,N 0,C 1) 179.84 0.000091 -0.11 179.73 + 61. D(C 4,C 3,N 0,C 1) -0.32 -0.000022 -0.01 -0.33 + 62. D(C 4,C 3,N 0,H 13) -179.85 -0.000032 0.04 -179.81 + 63. D(N 6,C 4,C 3,N 0) -179.54 0.000063 -0.05 -179.59 + 64. D(C 5,C 4,C 3,O 11) 179.95 -0.000074 0.09 180.03 + 65. D(C 5,C 4,C 3,N 0) 0.12 0.000047 -0.03 0.09 + 66. D(N 6,C 4,C 3,O 11) 0.29 -0.000058 0.07 0.35 + 67. D(N 8,C 5,C 4,N 6) -0.09 -0.000059 0.08 -0.01 + 68. D(N 2,C 5,C 4,N 6) 179.43 -0.000050 0.07 179.50 + 69. D(N 2,C 5,C 4,C 3) -0.31 -0.000037 0.06 -0.26 + 70. D(N 8,C 5,N 2,C 9) -1.65 -0.000016 0.06 -1.58 + 71. D(N 8,C 5,N 2,C 1) -179.91 0.000005 -0.06 -179.97 + 72. D(N 8,C 5,C 4,C 3) -179.83 -0.000046 0.06 -179.76 + 73. D(C 4,C 5,N 2,C 9) 178.91 -0.000025 0.07 178.99 + 74. D(C 4,C 5,N 2,C 1) 0.65 -0.000004 -0.05 0.60 + 75. D(H 17,N 6,C 4,C 5) 179.93 0.000022 -0.04 179.90 + 76. D(H 17,N 6,C 4,C 3) -0.36 0.000008 -0.02 -0.38 + 77. D(C 7,N 6,C 4,C 5) 0.06 0.000058 -0.08 -0.02 + 78. D(C 7,N 6,C 4,C 3) 179.77 0.000044 -0.06 179.71 + 79. D(H 14,C 7,N 6,C 4) 179.94 -0.000029 0.02 179.96 + 80. D(N 8,C 7,N 6,H 17) -179.88 -0.000003 0.01 -179.87 + 81. D(N 8,C 7,N 6,C 4) -0.01 -0.000041 0.05 0.03 + 82. D(H 14,C 7,N 6,H 17) 0.07 0.000009 -0.02 0.05 + 83. D(C 5,N 8,C 7,H 14) -179.99 -0.000008 0.03 -179.96 + 84. D(C 5,N 8,C 7,N 6) -0.04 0.000004 0.00 -0.04 + 85. D(C 7,N 8,C 5,C 4) 0.08 0.000034 -0.05 0.03 + 86. D(C 7,N 8,C 5,N 2) -179.41 0.000026 -0.05 -179.45 + 87. D(H 16,C 9,N 2,C 1) -161.66 0.000030 -0.08 -161.73 + 88. D(H 15,C 9,N 2,C 5) 141.08 0.000030 -0.18 140.90 + 89. D(H 15,C 9,N 2,C 1) -40.64 0.000010 -0.06 -40.70 + 90. D(H 12,C 9,N 2,C 5) -99.71 0.000051 -0.20 -99.91 + 91. D(H 12,C 9,N 2,C 1) 78.57 0.000031 -0.08 78.50 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.075 %) +Internal coordinates : 0.000 s ( 0.082 %) +B/P matrices and projection : 0.001 s ( 2.212 %) +Hessian update/contruction : 0.041 s (93.216 %) +Making the step : 0.001 s ( 2.019 %) +Converting the step to Cartesian: 0.000 s ( 0.241 %) +Storing new data : 0.000 s ( 0.116 %) +Checking convergence : 0.000 s ( 0.531 %) +Final printing : 0.001 s ( 1.509 %) +Total time : 0.044 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 13 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.497562 0.608209 -0.119171 + C 1.705370 -0.778038 -0.227915 + N 0.545925 -1.562522 -0.130569 + C 0.308976 1.347750 0.085644 + C -0.803521 0.432361 0.176084 + C -0.675675 -0.954712 0.073567 + N -2.154986 0.646215 0.361987 + C -2.751558 -0.581191 0.361583 + N -1.882911 -1.578290 0.189173 + C 0.671798 -3.011309 -0.214505 + O 2.816270 -1.261036 -0.398091 + O 0.294848 2.572700 0.163682 + H 1.027793 -3.437141 0.746610 + H 2.356349 1.160745 -0.195621 + H -3.833974 -0.706592 0.492659 + H 1.407886 -3.266588 -0.998496 + H -0.322247 -3.430646 -0.450390 + H -2.591718 1.562190 0.476217 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.829982 1.149348 -0.225201 + 1 C 6.0000 0 12.011 3.222682 -1.470279 -0.430697 + 2 N 7.0000 0 14.007 1.031649 -2.952738 -0.246739 + 3 C 6.0000 0 12.011 0.583880 2.546878 0.161843 + 4 C 6.0000 0 12.011 -1.518435 0.817044 0.332750 + 5 C 6.0000 0 12.011 -1.276841 -1.804145 0.139021 + 6 N 7.0000 0 14.007 -4.072332 1.221168 0.684056 + 7 C 6.0000 0 12.011 -5.199691 -1.098292 0.683292 + 8 N 7.0000 0 14.007 -3.558187 -2.982536 0.357485 + 9 C 6.0000 0 12.011 1.269515 -5.690549 -0.405355 + 10 O 8.0000 0 15.999 5.321978 -2.383013 -0.752282 + 11 O 8.0000 0 15.999 0.557182 4.861698 0.309315 + 12 H 1.0000 0 1.008 1.942247 -6.495256 1.410888 + 13 H 1.0000 0 1.008 4.452854 2.193491 -0.369671 + 14 H 1.0000 0 1.008 -7.245161 -1.335265 0.930990 + 15 H 1.0000 0 1.008 2.660519 -6.172957 -1.886883 + 16 H 1.0000 0 1.008 -0.608958 -6.482982 -0.851113 + 17 H 1.0000 0 1.008 -4.897636 2.952112 0.899921 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405947604681 0.00000000 0.00000000 + N 2 1 0 1.403283310367 115.06917711 0.00000000 + C 1 2 3 1.414781659419 130.59985803 0.67187453 + C 4 1 2 1.443525644554 108.96899563 359.66857898 + C 3 2 1 1.379641462185 119.70720766 359.25135397 + N 5 4 1 1.380850552188 131.64440847 180.41099231 + C 7 5 4 1.364706597104 106.76884283 179.71064317 + N 8 7 5 1.333595849385 112.81495035 0.03282590 + C 3 2 1 1.456665158726 118.72571210 180.81549756 + O 2 1 3 1.223251768256 122.29683833 179.83083064 + O 4 1 2 1.227514283238 122.71805985 179.72359589 + H 10 3 2 1.109867610104 111.06466454 78.49627437 + H 1 2 3 1.024039287509 113.72056976 180.15992402 + H 8 7 5 1.097511198451 122.26658329 179.95767012 + H 10 3 2 1.105275733648 109.15565658 319.30328995 + H 10 3 2 1.104360003149 108.19092885 198.26752320 + H 7 5 4 1.021173452429 124.92833429 359.62121584 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.656855931490 0.00000000 0.00000000 + N 2 1 0 2.651821144895 115.06917711 0.00000000 + C 1 2 3 2.673549875596 130.59985803 0.67187453 + C 4 1 2 2.727868135498 108.96899563 359.66857898 + C 3 2 1 2.607144526532 119.70720766 359.25135397 + N 5 4 1 2.609429375510 131.64440847 180.41099231 + C 7 5 4 2.578921721682 106.76884283 179.71064317 + N 8 7 5 2.520130928672 112.81495035 0.03282590 + C 3 2 1 2.752698218818 118.72571210 180.81549756 + O 2 1 3 2.311610834839 122.29683833 179.83083064 + O 4 1 2 2.319665820796 122.71805985 179.72359589 + H 10 3 2 2.097345828006 111.06466454 78.49627437 + H 1 2 3 1.935153803769 113.72056976 180.15992402 + H 8 7 5 2.073995593984 122.26658329 179.95767012 + H 10 3 2 2.088668439063 109.15565658 319.30328995 + H 10 3 2 2.086937959207 108.19092885 198.26752320 + H 7 5 4 1.929738160321 124.92833429 359.62121584 + +--------------------- +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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +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 ... 654 + # of shells in Aux-J ... 210 + 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 = 90 + => 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 ... 4095 +Shell pairs after pre-screening ... 3673 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9626 + la=0 lb=0: 1042 shell pairs + la=1 lb=0: 1307 shell pairs + la=1 lb=1: 434 shell pairs + la=2 lb=0: 494 shell pairs + la=2 lb=1: 325 shell pairs + la=2 lb=2: 71 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.41 + MB left = 4087.59 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.115610430466 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.244e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 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 ... 91522 +Total number of batches ... 1438 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5085 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 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 .... 654 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 198 + Nuclear Repulsion ENuc .... 699.1156104305 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: 14.1 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 -600.6642310076922513 0.00e+00 3.03e-05 6.83e-04 3.73e-05 1.6 + *** Restarting incremental Fock matrix formation *** + 2 -600.6642337885630241 -2.78e-06 1.29e-05 2.54e-04 3.76e-05 1.9 + 3 -600.6642339832492326 -1.95e-07 5.13e-06 1.68e-04 3.39e-05 3.4 + 4 -600.6642339145098504 6.87e-08 4.26e-06 1.06e-04 6.48e-05 2.8 + 5 -600.6642340011735541 -8.67e-08 1.81e-06 5.41e-05 8.69e-06 1.9 + 6 -600.6642339933437142 7.83e-09 1.41e-06 4.11e-05 1.99e-05 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66423400070516 Eh -16344.90477 eV + +Components: +Nuclear Repulsion : 699.11561043046572 Eh 19023.90292 eV +Electronic Energy : -1299.77984443117111 Eh -35368.80768 eV +One Electron Energy: -2204.51758858088806 Eh -59987.97331 eV +Two Electron Energy: 904.73774414971706 Eh 24619.16563 eV + +Virial components: +Potential Energy : -1195.81707148416308 Eh -32539.83681 eV +Kinetic Energy : 595.15283748345780 Eh 16194.93204 eV +Virial Ratio : 2.00926047255450 + +DFT components: +N(Alpha) : 43.000003747055 electrons +N(Beta) : 43.000003747055 electrons +N(Total) : 86.000007494110 electrons +E(X) : -75.950963249443 Eh +E(C) : -2.946798254233 Eh +E(XC) : -78.897761503676 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.8298e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.1064e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4066e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.0464e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9907e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8482e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.736882 -509.8565 + 1 2.0000 -18.733569 -509.7663 + 2 2.0000 -14.083669 -383.2361 + 3 2.0000 -14.062547 -382.6614 + 4 2.0000 -14.047273 -382.2457 + 5 2.0000 -14.005623 -381.1124 + 6 2.0000 -10.029964 -272.9292 + 7 2.0000 -10.010334 -272.3950 + 8 2.0000 -9.982164 -271.6285 + 9 2.0000 -9.978226 -271.5213 + 10 2.0000 -9.945353 -270.6268 + 11 2.0000 -9.939869 -270.4776 + 12 2.0000 -0.974409 -26.5150 + 13 2.0000 -0.954050 -25.9610 + 14 2.0000 -0.939405 -25.5625 + 15 2.0000 -0.882663 -24.0185 + 16 2.0000 -0.839307 -22.8387 + 17 2.0000 -0.812552 -22.1107 + 18 2.0000 -0.710472 -19.3329 + 19 2.0000 -0.655146 -17.8274 + 20 2.0000 -0.619507 -16.8576 + 21 2.0000 -0.597437 -16.2571 + 22 2.0000 -0.576039 -15.6748 + 23 2.0000 -0.540605 -14.7106 + 24 2.0000 -0.508501 -13.8370 + 25 2.0000 -0.471321 -12.8253 + 26 2.0000 -0.449809 -12.2399 + 27 2.0000 -0.447070 -12.1654 + 28 2.0000 -0.412860 -11.2345 + 29 2.0000 -0.410697 -11.1756 + 30 2.0000 -0.408321 -11.1110 + 31 2.0000 -0.385415 -10.4877 + 32 2.0000 -0.379152 -10.3172 + 33 2.0000 -0.368853 -10.0370 + 34 2.0000 -0.354646 -9.6504 + 35 2.0000 -0.345827 -9.4104 + 36 2.0000 -0.303364 -8.2550 + 37 2.0000 -0.263085 -7.1589 + 38 2.0000 -0.261346 -7.1116 + 39 2.0000 -0.245971 -6.6932 + 40 2.0000 -0.243252 -6.6192 + 41 2.0000 -0.217562 -5.9202 + 42 2.0000 -0.200177 -5.4471 + 43 0.0000 -0.069170 -1.8822 + 44 0.0000 -0.017129 -0.4661 + 45 0.0000 -0.009510 -0.2588 + 46 0.0000 0.017043 0.4638 + 47 0.0000 0.050404 1.3716 + 48 0.0000 0.056590 1.5399 + 49 0.0000 0.064298 1.7496 + 50 0.0000 0.086241 2.3467 + 51 0.0000 0.098881 2.6907 + 52 0.0000 0.108237 2.9453 + 53 0.0000 0.122435 3.3316 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.151707 + 1 C : 0.178826 + 2 N : -0.254884 + 3 C : 0.146688 + 4 C : -0.114877 + 5 C : 0.067340 + 6 N : -0.045949 + 7 C : 0.118558 + 8 N : -0.145773 + 9 C : 0.090244 + 10 O : -0.208537 + 11 O : -0.178553 + 12 H : 0.053137 + 13 H : 0.147652 + 14 H : 0.036136 + 15 H : 0.059326 + 16 H : 0.059110 + 17 H : 0.143263 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.396492 s : 3.396492 + pz : 1.586275 p : 3.738513 + px : 1.106520 + py : 1.045719 + dz2 : 0.002126 d : 0.016702 + dxz : 0.001673 + dyz : 0.002782 + dx2y2 : 0.004872 + dxy : 0.005249 + + 1 C s : 2.985764 s : 2.985764 + pz : 0.920394 p : 2.708590 + px : 0.887676 + py : 0.900520 + dz2 : 0.007850 d : 0.126820 + dxz : 0.024610 + dyz : 0.015548 + dx2y2 : 0.040378 + dxy : 0.038434 + + 2 N s : 3.420081 s : 3.420081 + pz : 1.571005 p : 3.808821 + px : 1.092196 + py : 1.145619 + dz2 : 0.002481 d : 0.025982 + dxz : 0.004274 + dyz : 0.004382 + dx2y2 : 0.005964 + dxy : 0.008882 + + 3 C s : 2.980332 s : 2.980332 + pz : 0.900897 p : 2.761777 + px : 0.986671 + py : 0.874209 + dz2 : 0.006356 d : 0.111203 + dxz : 0.009125 + dyz : 0.025427 + dx2y2 : 0.021562 + dxy : 0.048733 + + 4 C s : 3.117386 s : 3.117386 + pz : 1.154909 p : 2.947974 + px : 0.870573 + py : 0.922491 + dz2 : 0.004870 d : 0.049518 + dxz : 0.010327 + dyz : 0.005802 + dx2y2 : 0.016384 + dxy : 0.012135 + + 5 C s : 3.021004 s : 3.021004 + pz : 1.017853 p : 2.836121 + px : 0.836142 + py : 0.982125 + dz2 : 0.005726 d : 0.075536 + dxz : 0.016428 + dyz : 0.009660 + dx2y2 : 0.023594 + dxy : 0.020128 + + 6 N s : 3.362124 s : 3.362124 + pz : 1.508479 p : 3.660205 + px : 1.121718 + py : 1.030008 + dz2 : 0.002185 d : 0.023620 + dxz : 0.005622 + dyz : 0.002753 + dx2y2 : 0.006502 + dxy : 0.006559 + + 7 C s : 3.108727 s : 3.108727 + pz : 1.008600 p : 2.705022 + px : 0.874200 + py : 0.822221 + dz2 : 0.004769 d : 0.067693 + dxz : 0.005668 + dyz : 0.014227 + dx2y2 : 0.025062 + dxy : 0.017967 + + 8 N s : 3.543295 s : 3.543295 + pz : 1.201051 p : 3.573534 + px : 0.980314 + py : 1.392168 + dz2 : 0.003295 d : 0.028945 + dxz : 0.004000 + dyz : 0.005557 + dx2y2 : 0.005607 + dxy : 0.010486 + + 9 C s : 3.006945 s : 3.006945 + pz : 1.051312 p : 2.867980 + px : 1.033783 + py : 0.782885 + dz2 : 0.005810 d : 0.034831 + dxz : 0.004547 + dyz : 0.008753 + dx2y2 : 0.010854 + dxy : 0.004867 + + 10 O s : 3.739724 s : 3.739724 + pz : 1.447004 p : 4.451428 + px : 1.363587 + py : 1.640838 + dz2 : 0.002064 d : 0.017385 + dxz : 0.004630 + dyz : 0.000947 + dx2y2 : 0.004814 + dxy : 0.004929 + + 11 O s : 3.709870 s : 3.709870 + pz : 1.422784 p : 4.451688 + px : 1.715393 + py : 1.313512 + dz2 : 0.001952 d : 0.016995 + dxz : 0.000041 + dyz : 0.005277 + dx2y2 : 0.005871 + dxy : 0.003854 + + 12 H s : 0.924589 s : 0.924589 + pz : 0.011589 p : 0.022273 + px : 0.006436 + py : 0.004248 + + 13 H s : 0.810819 s : 0.810819 + pz : 0.010196 p : 0.041529 + px : 0.019738 + py : 0.011595 + + 14 H s : 0.942054 s : 0.942054 + pz : 0.005303 p : 0.021810 + px : 0.014577 + py : 0.001930 + + 15 H s : 0.917978 s : 0.917978 + pz : 0.009676 p : 0.022696 + px : 0.009754 + py : 0.003266 + + 16 H s : 0.917959 s : 0.917959 + pz : 0.005639 p : 0.022931 + px : 0.013114 + py : 0.004177 + + 17 H s : 0.813668 s : 0.813668 + pz : 0.010936 p : 0.043069 + px : 0.009658 + py : 0.022475 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.004977 + 1 C : 0.061667 + 2 N : -0.005736 + 3 C : 0.029914 + 4 C : -0.105212 + 5 C : 0.008729 + 6 N : 0.105822 + 7 C : 0.034229 + 8 N : -0.123729 + 9 C : 0.026224 + 10 O : -0.196881 + 11 O : -0.193204 + 12 H : 0.035848 + 13 H : 0.102249 + 14 H : 0.029702 + 15 H : 0.039868 + 16 H : 0.039423 + 17 H : 0.106110 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.085587 s : 3.085587 + pz : 1.526087 p : 3.860904 + px : 1.174991 + py : 1.159826 + dz2 : 0.005505 d : 0.048532 + dxz : 0.003336 + dyz : 0.005642 + dx2y2 : 0.015671 + dxy : 0.018378 + + 1 C s : 2.812395 s : 2.812395 + pz : 0.917731 p : 2.836268 + px : 0.982907 + py : 0.935630 + dz2 : 0.017383 d : 0.289670 + dxz : 0.048374 + dyz : 0.031458 + dx2y2 : 0.098229 + dxy : 0.094226 + + 2 N s : 3.073161 s : 3.073161 + pz : 1.518225 p : 3.867591 + px : 1.172765 + py : 1.176601 + dz2 : 0.005327 d : 0.064984 + dxz : 0.008501 + dyz : 0.007513 + dx2y2 : 0.018687 + dxy : 0.024956 + + 3 C s : 2.831863 s : 2.831863 + pz : 0.894947 p : 2.875281 + px : 0.971880 + py : 1.008455 + dz2 : 0.015348 d : 0.262942 + dxz : 0.018891 + dyz : 0.049774 + dx2y2 : 0.054966 + dxy : 0.123963 + + 4 C s : 2.848118 s : 2.848118 + pz : 1.130341 p : 3.126539 + px : 0.949229 + py : 1.046969 + dz2 : 0.011845 d : 0.130555 + dxz : 0.021437 + dyz : 0.012204 + dx2y2 : 0.051386 + dxy : 0.033683 + + 5 C s : 2.823446 s : 2.823446 + pz : 1.007270 p : 2.986842 + px : 0.950158 + py : 1.029413 + dz2 : 0.012781 d : 0.180984 + dxz : 0.032098 + dyz : 0.020707 + dx2y2 : 0.062330 + dxy : 0.053069 + + 6 N s : 3.043580 s : 3.043580 + pz : 1.452044 p : 3.789239 + px : 1.177996 + py : 1.159200 + dz2 : 0.004288 d : 0.061359 + dxz : 0.011388 + dyz : 0.005111 + dx2y2 : 0.020727 + dxy : 0.019846 + + 7 C s : 2.861520 s : 2.861520 + pz : 1.002675 p : 2.948556 + px : 1.016777 + py : 0.929104 + dz2 : 0.010446 d : 0.155695 + dxz : 0.008625 + dyz : 0.029684 + dx2y2 : 0.058614 + dxy : 0.048325 + + 8 N s : 3.249563 s : 3.249563 + pz : 1.203554 p : 3.814166 + px : 1.120030 + py : 1.490582 + dz2 : 0.006725 d : 0.060000 + dxz : 0.008872 + dyz : 0.006689 + dx2y2 : 0.011744 + dxy : 0.025970 + + 9 C s : 2.842586 s : 2.842586 + pz : 1.091444 p : 3.041574 + px : 1.089639 + py : 0.860491 + dz2 : 0.014817 d : 0.089616 + dxz : 0.013078 + dyz : 0.021787 + dx2y2 : 0.028089 + dxy : 0.011845 + + 10 O s : 3.554931 s : 3.554931 + pz : 1.452067 p : 4.611417 + px : 1.478828 + py : 1.680522 + dz2 : 0.004266 d : 0.030532 + dxz : 0.006481 + dyz : 0.001331 + dx2y2 : 0.009030 + dxy : 0.009424 + + 11 O s : 3.556532 s : 3.556532 + pz : 1.428569 p : 4.606824 + px : 1.742569 + py : 1.435686 + dz2 : 0.004233 d : 0.029848 + dxz : 0.000054 + dyz : 0.006969 + dx2y2 : 0.012672 + dxy : 0.005921 + + 12 H s : 0.900344 s : 0.900344 + pz : 0.034604 p : 0.063808 + px : 0.015552 + py : 0.013652 + + 13 H s : 0.778368 s : 0.778368 + pz : 0.033576 p : 0.119383 + px : 0.055187 + py : 0.030620 + + 14 H s : 0.901435 s : 0.901435 + pz : 0.015957 p : 0.068863 + px : 0.044593 + py : 0.008312 + + 15 H s : 0.893573 s : 0.893573 + pz : 0.028148 p : 0.066559 + px : 0.027693 + py : 0.010718 + + 16 H s : 0.893369 s : 0.893369 + pz : 0.014138 p : 0.067208 + px : 0.039564 + py : 0.013506 + + 17 H s : 0.774840 s : 0.774840 + pz : 0.032355 p : 0.119050 + px : 0.025849 + py : 0.060846 + + + + ***************************** + * 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 7.1517 7.0000 -0.1517 3.1654 3.1654 -0.0000 + 1 C 5.8212 6.0000 0.1788 4.3185 4.3185 0.0000 + 2 N 7.2549 7.0000 -0.2549 3.2964 3.2964 -0.0000 + 3 C 5.8533 6.0000 0.1467 4.2844 4.2844 -0.0000 + 4 C 6.1149 6.0000 -0.1149 3.7381 3.7381 0.0000 + 5 C 5.9327 6.0000 0.0673 4.0486 4.0486 0.0000 + 6 N 7.0459 7.0000 -0.0459 3.5057 3.5057 0.0000 + 7 C 5.8814 6.0000 0.1186 3.9676 3.9676 -0.0000 + 8 N 7.1458 7.0000 -0.1458 3.1398 3.1398 -0.0000 + 9 C 5.9098 6.0000 0.0902 3.9075 3.9075 0.0000 + 10 O 8.2085 8.0000 -0.2085 2.3238 2.3238 0.0000 + 11 O 8.1786 8.0000 -0.1786 2.3916 2.3916 0.0000 + 12 H 0.9469 1.0000 0.0531 0.9898 0.9898 0.0000 + 13 H 0.8523 1.0000 0.1477 1.0178 1.0178 0.0000 + 14 H 0.9639 1.0000 0.0361 0.9957 0.9957 -0.0000 + 15 H 0.9407 1.0000 0.0593 1.0084 1.0084 0.0000 + 16 H 0.9409 1.0000 0.0591 1.0186 1.0186 -0.0000 + 17 H 0.8567 1.0000 0.1433 0.9971 0.9971 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0723 B( 0-N , 3-C ) : 1.0384 B( 0-N , 13-H ) : 0.8893 +B( 1-C , 2-N ) : 1.0451 B( 1-C , 10-O ) : 2.0772 B( 2-N , 5-C ) : 1.1208 +B( 2-N , 9-C ) : 0.9617 B( 3-C , 4-C ) : 0.9965 B( 3-C , 11-O ) : 2.1757 +B( 4-C , 5-C ) : 1.3215 B( 4-C , 6-N ) : 1.1970 B( 5-C , 8-N ) : 1.4223 +B( 6-N , 7-C ) : 1.2668 B( 6-N , 17-H ) : 0.9145 B( 7-C , 8-N ) : 1.5343 +B( 7-C , 14-H ) : 0.9692 B( 9-C , 12-H ) : 0.9704 B( 9-C , 15-H ) : 0.9586 +B( 9-C , 16-H ) : 0.9546 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 14 sec + +Total time .... 14.059 sec +Sum of individual times .... 12.596 sec ( 89.6%) + +SCF preparation .... 0.072 sec ( 0.5%) +Fock matrix formation .... 11.105 sec ( 79.0%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 3.499 sec ( 31.5% of F) + XC integration .... 7.782 sec ( 70.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.115 sec ( 27.2% of XC) + Density eval. .... 1.350 sec ( 17.3% of XC) + XC-Functional eval. .... 0.336 sec ( 4.3% of XC) + XC-Potential eval. .... 1.595 sec ( 20.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.296 sec ( 2.1%) +Total Energy calculation .... 0.441 sec ( 3.1%) +Population analysis .... 0.051 sec ( 0.4%) +Orbital Transformation .... 0.007 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.010 sec ( 0.1%) +SOSCF solution .... 0.613 sec ( 4.4%) +Finished LeanSCF after 14.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.021724367 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.685958367595 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 18 +Number of basis functions ... 198 +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 ... 0.014959 -0.639247 0.040942 + +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 : -600.6642340007051644 Eh +Basis : AO + X Y Z +Electronic contribution: 0.356692677 5.593848665 0.245671553 +Nuclear contribution : -1.844929912 -5.685509267 -0.058290656 + ----------------------------------------- +Total Dipole Moment : -1.488237235 -0.091660602 0.187380896 + ----------------------------------------- +Magnitude (a.u.) : 1.502785192 +Magnitude (Debye) : 3.819776396 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.045548 0.034839 0.019815 +Rotational constants in MHz : 1365.493992 1044.449763 594.047209 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.328039 -0.703332 0.000074 +x,y,z [Debye]: 3.375607 -1.787727 0.000189 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 12.6 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + +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 ... 366.531 sec (= 6.109 min) +Startup calculation ... 15.878 sec (= 0.265 min) 4.3 % +SCF iterations ... 225.611 sec (= 3.760 min) 61.6 % +Property calculations ... 0.272 sec (= 0.005 min) 0.1 % +SCF Gradient evaluation ... 124.303 sec (= 2.072 min) 33.9 % +Geometry relaxation ... 0.466 sec (= 0.008 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 6 minutes 8 seconds 952 msec diff --git a/Kaffee/3-methylxanthine/orca_sscc.out b/Kaffee/3-methylxanthine/orca_sscc.out new file mode 100644 index 0000000..39d852d --- /dev/null +++ b/Kaffee/3-methylxanthine/orca_sscc.out @@ -0,0 +1,2474 @@ + + ***************** + * 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: Mon Apr 20 11:01:47 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 17473 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/3-methylxanthine + *********************************** + + + +*************************************** +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 1.497562 0.608209 -0.119171 + C 1.705370 -0.778038 -0.227915 + N 0.545925 -1.562522 -0.130569 + C 0.308976 1.347750 0.085644 + C -0.803521 0.432361 0.176084 + C -0.675675 -0.954712 0.073567 + N -2.154986 0.646215 0.361987 + C -2.751558 -0.581191 0.361583 + N -1.882911 -1.578290 0.189173 + C 0.671798 -3.011309 -0.214505 + O 2.816270 -1.261036 -0.398091 + O 0.294848 2.572700 0.163682 + H 1.027793 -3.437141 0.746610 + H 2.356349 1.160745 -0.195621 + H -3.833974 -0.706592 0.492659 + H 1.407886 -3.266588 -0.998496 + H -0.322247 -3.430646 -0.450390 + H -2.591718 1.562190 0.476217 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.829982 1.149348 -0.225201 + 1 C 6.0000 0 12.011 3.222682 -1.470279 -0.430697 + 2 N 7.0000 0 14.007 1.031649 -2.952739 -0.246740 + 3 C 6.0000 0 12.011 0.583880 2.546878 0.161844 + 4 C 6.0000 0 12.011 -1.518435 0.817044 0.332751 + 5 C 6.0000 0 12.011 -1.276841 -1.804144 0.139021 + 6 N 7.0000 0 14.007 -4.072333 1.221169 0.684056 + 7 C 6.0000 0 12.011 -5.199691 -1.098292 0.683293 + 8 N 7.0000 0 14.007 -3.558186 -2.982536 0.357485 + 9 C 6.0000 0 12.011 1.269514 -5.690549 -0.405356 + 10 O 8.0000 0 15.999 5.321979 -2.383013 -0.752283 + 11 O 8.0000 0 15.999 0.557182 4.861698 0.309314 + 12 H 1.0000 0 1.008 1.942247 -6.495255 1.410888 + 13 H 1.0000 0 1.008 4.452854 2.193490 -0.369670 + 14 H 1.0000 0 1.008 -7.245161 -1.335265 0.930991 + 15 H 1.0000 0 1.008 2.660519 -6.172957 -1.886884 + 16 H 1.0000 0 1.008 -0.608959 -6.482981 -0.851114 + 17 H 1.0000 0 1.008 -4.897637 2.952111 0.899920 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.405948138236 0.00000000 0.00000000 + N 2 1 0 1.403283327770 115.06919585 0.00000000 + C 1 2 3 1.414781521756 130.59982668 0.67187335 + C 4 1 2 1.443525541835 108.96899606 359.66857376 + C 3 2 1 1.379641642817 119.70717895 359.25133583 + N 5 4 1 1.380851586866 131.64436313 180.41099547 + C 7 5 4 1.364706489776 106.76879406 179.71066981 + N 8 7 5 1.333596353666 112.81498111 0.03279871 + C 3 2 1 1.456665038914 118.72573073 180.81551614 + O 2 1 3 1.223252119957 122.29682199 179.83083348 + O 4 1 2 1.227514575200 122.71803717 179.72365663 + H 10 3 2 1.109868179323 111.06463150 78.49625914 + H 1 2 3 1.024038937329 113.72053818 180.15991862 + H 8 7 5 1.097511150573 122.26658343 179.95769102 + H 10 3 2 1.105275893009 109.15564386 319.30329827 + H 10 3 2 1.104359866538 108.19093170 198.26752718 + H 7 5 4 1.021172626616 124.92837766 359.62128417 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.656856939762 0.00000000 0.00000000 + N 2 1 0 2.651821177783 115.06919585 0.00000000 + C 1 2 3 2.673549615451 130.59982668 0.67187335 + C 4 1 2 2.727867941388 108.96899606 359.66857376 + C 3 2 1 2.607144867878 119.70717895 359.25133583 + N 5 4 1 2.609431330767 131.64436313 180.41099547 + C 7 5 4 2.578921518861 106.76879406 179.71066981 + N 8 7 5 2.520131881624 112.81498111 0.03279871 + C 3 2 1 2.752697992405 118.72573073 180.81551614 + O 2 1 3 2.311611499458 122.29682199 179.83083348 + O 4 1 2 2.319666372524 122.71803717 179.72365663 + H 10 3 2 2.097346903674 111.06463150 78.49625914 + H 1 2 3 1.935153142023 113.72053818 180.15991862 + H 8 7 5 2.073995503509 122.26658343 179.95769102 + H 10 3 2 2.088668740212 109.15564386 319.30329827 + H 10 3 2 2.086937701050 108.19093170 198.26752718 + H 7 5 4 1.929736599761 124.92837766 359.62128417 + +--------------------- +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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 12H basis set group => 4 +Atom 13H basis set group => 4 +Atom 14H basis set group => 4 +Atom 15H basis set group => 4 +Atom 16H basis set group => 4 +Atom 17H 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 ... 18 +Number of basis functions ... 1278 +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 ... 6588 + # of shells in Aux-J ... 1464 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 6588 + # of shells in Aux-JK ... 1464 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 6588 + # of shells in Aux-C ... 1464 + 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 ... 50840 +Total number of primitive shell pairs ... 146388 +Primitive shell pairs kept ... 76288 + la=0 lb=0: 6654 shell pairs + la=1 lb=0: 11325 shell pairs + la=1 lb=1: 4847 shell pairs + la=2 lb=0: 7115 shell pairs + la=2 lb=1: 6125 shell pairs + la=2 lb=2: 1974 shell pairs + la=3 lb=0: 3704 shell pairs + la=3 lb=1: 3239 shell pairs + la=3 lb=2: 2043 shell pairs + la=3 lb=3: 568 shell pairs + la=4 lb=0: 1190 shell pairs + la=4 lb=1: 994 shell pairs + la=4 lb=2: 647 shell pairs + la=4 lb=3: 353 shell pairs + la=4 lb=4: 62 shell pairs + +Checking whether 4 symmetric matrices of dimension 1278 fit in memory +:Max Core in MB = 4096.00 + MB in use = 70.50 + MB left = 4025.50 + MB needed = 24.94 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 6.7 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 5.3 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 6.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.115557140856 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.613e-06 +Time for diagonalization ... 0.569 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.253 sec +Total time needed ... 1.356 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 ... 95859 +Total number of batches ... 1507 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5326 +Grids setup in 1.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 25.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 579.1 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 .... 6588 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 1278 + Nuclear Repulsion ENuc .... 699.1155571409 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 ( 4.5 sec) +Making the grid ... done ( 0.4 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 3.6 sec) + promolecular density results + # of electrons = 85.998296672 + EX = -74.971043197 + EC = -2.928123126 + EX+EC = -77.899166323 +Transforming the Hamiltonian ... done ( 0.3 sec) +Diagonalizing the Hamiltonian ... done ( 0.7 sec) +Back transforming the eigenvectors ... done ( 1.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 11.3 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 12.2 sec +Maximum memory used throughout the entire GUESS-calculation: 289.6 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 -601.0282042883832219 0.00e+00 3.65e-04 6.09e-02 3.05e-01 0.700 67.1 + 2 -601.2042023652811622 -1.76e-01 2.18e-04 2.17e-02 8.62e-02 0.700 60.9 + ***Turning on AO-DIIS*** + 3 -601.2486997199061989 -4.45e-02 9.60e-05 8.48e-03 3.29e-02 0.700 59.9 + 4 -601.2838073641648862 -3.51e-02 1.67e-04 1.97e-02 2.60e-02 0.000 58.5 + 5 -601.3669438308938879 -8.31e-02 5.72e-05 5.50e-03 1.01e-02 0.000 60.5 + 6 -601.3680236271604826 -1.08e-03 2.99e-05 2.69e-03 4.01e-03 0.000 56.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -601.3681265846214501 -1.03e-04 1.50e-05 1.80e-03 1.84e-03 55.2 + *** Restarting incremental Fock matrix formation *** + 8 -601.3681454226934875 -1.88e-05 1.28e-05 1.10e-03 1.13e-04 63.3 + 9 -601.3681461832782134 -7.61e-07 3.48e-06 3.21e-04 2.38e-04 52.8 + 10 -601.3681479009712803 -1.72e-06 4.26e-06 3.76e-04 1.66e-04 48.5 + 11 -601.3681470995381915 8.01e-07 1.15e-06 1.04e-04 1.87e-04 53.3 + 12 -601.3681480808670585 -9.81e-07 2.39e-06 2.16e-04 5.10e-05 47.9 + 13 -601.3681485877164050 -5.07e-07 7.01e-07 5.96e-05 5.33e-05 48.8 + 14 -601.3681480552331777 5.32e-07 1.09e-06 9.23e-05 2.70e-05 46.4 + 15 -601.3681476515664599 4.04e-07 5.68e-07 5.08e-05 3.33e-05 46.4 + 16 -601.3681483496304736 -6.98e-07 4.18e-07 4.25e-05 5.29e-06 45.2 + 17 -601.3681482441586468 1.05e-07 1.57e-07 1.23e-05 1.15e-05 44.2 + 18 -601.3681481175617591 1.27e-07 3.74e-07 4.15e-05 2.61e-06 41.7 + 19 -601.3681482010233594 -8.35e-08 1.60e-07 1.79e-05 4.75e-06 42.7 + 20 -601.3681481000619442 1.01e-07 4.47e-07 6.00e-05 1.33e-06 39.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 20 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -601.36814786682930 Eh -16364.05924 eV + +Components: +Nuclear Repulsion : 699.11555714085557 Eh 19023.90147 eV +Electronic Energy : -1300.48370500768488 Eh -35387.96070 eV +One Electron Energy: -2205.23486436923486 Eh -60007.49138 eV +Two Electron Energy: 904.75115936154998 Eh 24619.53068 eV + +Virial components: +Potential Energy : -1200.11398765129320 Eh -32656.76184 eV +Kinetic Energy : 598.74583978446390 Eh 16292.70261 eV +Virial Ratio : 2.00437966814652 + +DFT components: +N(Alpha) : 43.000043756413 electrons +N(Beta) : 43.000043756413 electrons +N(Total) : 86.000087512827 electrons +E(X) : -76.068891003633 Eh +E(C) : -2.927810664227 Eh +E(XC) : -78.996701667860 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.0096e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.9970e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.4739e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8372e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3340e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0330e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.736211 -509.8382 + 1 2.0000 -18.732694 -509.7425 + 2 2.0000 -14.077539 -383.0693 + 3 2.0000 -14.060650 -382.6097 + 4 2.0000 -14.044736 -382.1767 + 5 2.0000 -14.005012 -381.0958 + 6 2.0000 -10.027752 -272.8690 + 7 2.0000 -10.008056 -272.3331 + 8 2.0000 -9.979329 -271.5514 + 9 2.0000 -9.976877 -271.4846 + 10 2.0000 -9.943904 -270.5874 + 11 2.0000 -9.931477 -270.2492 + 12 2.0000 -0.991054 -26.9680 + 13 2.0000 -0.968718 -26.3602 + 14 2.0000 -0.958710 -26.0878 + 15 2.0000 -0.899002 -24.4631 + 16 2.0000 -0.856004 -23.2930 + 17 2.0000 -0.827134 -22.5075 + 18 2.0000 -0.722883 -19.6706 + 19 2.0000 -0.666558 -18.1380 + 20 2.0000 -0.629839 -17.1388 + 21 2.0000 -0.606826 -16.5126 + 22 2.0000 -0.584242 -15.8980 + 23 2.0000 -0.548691 -14.9306 + 24 2.0000 -0.516485 -14.0543 + 25 2.0000 -0.477925 -13.0050 + 26 2.0000 -0.457140 -12.4394 + 27 2.0000 -0.454448 -12.3662 + 28 2.0000 -0.420781 -11.4500 + 29 2.0000 -0.417164 -11.3516 + 30 2.0000 -0.415334 -11.3018 + 31 2.0000 -0.394018 -10.7218 + 32 2.0000 -0.393432 -10.7058 + 33 2.0000 -0.381884 -10.3916 + 34 2.0000 -0.362948 -9.8763 + 35 2.0000 -0.354282 -9.6405 + 36 2.0000 -0.311167 -8.4673 + 37 2.0000 -0.276467 -7.5231 + 38 2.0000 -0.270061 -7.3487 + 39 2.0000 -0.257496 -7.0068 + 40 2.0000 -0.255854 -6.9621 + 41 2.0000 -0.230273 -6.2661 + 42 2.0000 -0.209189 -5.6923 + 43 0.0000 -0.081519 -2.2182 + 44 0.0000 -0.031483 -0.8567 + 45 0.0000 -0.029404 -0.8001 + 46 0.0000 -0.023931 -0.6512 + 47 0.0000 -0.009488 -0.2582 + 48 0.0000 0.002859 0.0778 + 49 0.0000 0.009928 0.2702 + 50 0.0000 0.023349 0.6354 + 51 0.0000 0.026407 0.7186 + 52 0.0000 0.038671 1.0523 + 53 0.0000 0.048118 1.3094 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.306061 + 1 C : 0.493290 + 2 N : -0.218822 + 3 C : 0.413711 + 4 C : -0.011534 + 5 C : 0.255556 + 6 N : -0.185215 + 7 C : 0.076421 + 8 N : -0.363816 + 9 C : -0.192531 + 10 O : -0.450937 + 11 O : -0.473051 + 12 H : 0.112468 + 13 H : 0.221933 + 14 H : 0.129299 + 15 H : 0.128703 + 16 H : 0.119001 + 17 H : 0.251585 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.480159 s : 3.480159 + pz : 1.538040 p : 3.741883 + px : 1.129114 + py : 1.074729 + dz2 : 0.009456 d : 0.077345 + dxz : 0.009704 + dyz : 0.013553 + dx2y2 : 0.018342 + dxy : 0.026290 + f0 : 0.001127 f : 0.006270 + f+1 : 0.000874 + f-1 : 0.000896 + f+2 : 0.000593 + f-2 : 0.000483 + f+3 : 0.001437 + f-3 : 0.000860 + g0 : 0.000016 g : 0.000404 + g+1 : 0.000015 + g-1 : 0.000026 + g+2 : 0.000025 + g-2 : 0.000029 + g+3 : 0.000009 + g-3 : 0.000059 + g+4 : 0.000113 + g-4 : 0.000112 + + 1 C s : 2.947639 s : 2.947639 + pz : 0.840168 p : 2.326395 + px : 0.754780 + py : 0.731447 + dz2 : 0.011101 d : 0.211174 + dxz : 0.059750 + dyz : 0.039279 + dx2y2 : 0.051638 + dxy : 0.049406 + f0 : 0.002426 f : 0.019913 + f+1 : 0.001838 + f-1 : 0.001368 + f+2 : 0.002519 + f-2 : 0.002480 + f+3 : 0.006205 + f-3 : 0.003077 + g0 : 0.000068 g : 0.001588 + g+1 : 0.000150 + g-1 : 0.000100 + g+2 : 0.000119 + g-2 : 0.000121 + g+3 : 0.000046 + g-3 : 0.000204 + g+4 : 0.000396 + g-4 : 0.000385 + + 2 N s : 3.473766 s : 3.473766 + pz : 1.500817 p : 3.594104 + px : 1.051601 + py : 1.041686 + dz2 : 0.011062 d : 0.142124 + dxz : 0.020909 + dyz : 0.023847 + dx2y2 : 0.039409 + dxy : 0.046896 + f0 : 0.001388 f : 0.008336 + f+1 : 0.000940 + f-1 : 0.000900 + f+2 : 0.000819 + f-2 : 0.000782 + f+3 : 0.002444 + f-3 : 0.001063 + g0 : 0.000019 g : 0.000492 + g+1 : 0.000033 + g-1 : 0.000036 + g+2 : 0.000030 + g-2 : 0.000037 + g+3 : 0.000011 + g-3 : 0.000073 + g+4 : 0.000124 + g-4 : 0.000129 + + 3 C s : 2.992185 s : 2.992185 + pz : 0.817495 p : 2.395319 + px : 0.803348 + py : 0.774476 + dz2 : 0.008626 d : 0.180738 + dxz : 0.024962 + dyz : 0.059224 + dx2y2 : 0.013984 + dxy : 0.073942 + f0 : 0.002116 f : 0.016670 + f+1 : 0.001074 + f-1 : 0.001625 + f+2 : 0.002134 + f-2 : 0.001867 + f+3 : 0.005361 + f-3 : 0.002493 + g0 : 0.000053 g : 0.001377 + g+1 : 0.000053 + g-1 : 0.000158 + g+2 : 0.000109 + g-2 : 0.000089 + g+3 : 0.000017 + g-3 : 0.000197 + g+4 : 0.000348 + g-4 : 0.000352 + + 4 C s : 3.185936 s : 3.185936 + pz : 1.091654 p : 2.702062 + px : 0.741465 + py : 0.868944 + dz2 : 0.010059 d : 0.108068 + dxz : 0.038515 + dyz : 0.022102 + dx2y2 : 0.019672 + dxy : 0.017721 + f0 : 0.002298 f : 0.014729 + f+1 : 0.001687 + f-1 : 0.001023 + f+2 : 0.002228 + f-2 : 0.000842 + f+3 : 0.003715 + f-3 : 0.002936 + g0 : 0.000035 g : 0.000737 + g+1 : 0.000073 + g-1 : 0.000039 + g+2 : 0.000070 + g-2 : 0.000035 + g+3 : 0.000061 + g-3 : 0.000073 + g+4 : 0.000177 + g-4 : 0.000175 + + 5 C s : 3.066835 s : 3.066835 + pz : 0.950773 p : 2.529994 + px : 0.775427 + py : 0.803794 + dz2 : 0.007833 d : 0.129185 + dxz : 0.046585 + dyz : 0.028769 + dx2y2 : 0.034142 + dxy : 0.011856 + f0 : 0.002476 f : 0.017444 + f+1 : 0.001970 + f-1 : 0.001116 + f+2 : 0.002306 + f-2 : 0.001674 + f+3 : 0.005721 + f-3 : 0.002181 + g0 : 0.000046 g : 0.000985 + g+1 : 0.000102 + g-1 : 0.000060 + g+2 : 0.000075 + g-2 : 0.000071 + g+3 : 0.000019 + g-3 : 0.000142 + g+4 : 0.000229 + g-4 : 0.000240 + + 6 N s : 3.413520 s : 3.413520 + pz : 1.462444 p : 3.668356 + px : 1.100484 + py : 1.105427 + dz2 : 0.008078 d : 0.095284 + dxz : 0.027601 + dyz : 0.010173 + dx2y2 : 0.023719 + dxy : 0.025714 + f0 : 0.001191 f : 0.007574 + f+1 : 0.000866 + f-1 : 0.000931 + f+2 : 0.001061 + f-2 : 0.000615 + f+3 : 0.000970 + f-3 : 0.001939 + g0 : 0.000018 g : 0.000480 + g+1 : 0.000040 + g-1 : 0.000030 + g+2 : 0.000034 + g-2 : 0.000027 + g+3 : 0.000065 + g-3 : 0.000012 + g+4 : 0.000119 + g-4 : 0.000138 + + 7 C s : 3.074644 s : 3.074644 + pz : 0.939609 p : 2.680396 + px : 0.974077 + py : 0.766709 + dz2 : 0.005968 d : 0.152892 + dxz : 0.015469 + dyz : 0.040214 + dx2y2 : 0.064215 + dxy : 0.027026 + f0 : 0.001992 f : 0.014700 + f+1 : 0.001407 + f-1 : 0.001209 + f+2 : 0.000662 + f-2 : 0.002508 + f+3 : 0.003136 + f-3 : 0.003786 + g0 : 0.000038 g : 0.000947 + g+1 : 0.000044 + g-1 : 0.000098 + g+2 : 0.000057 + g-2 : 0.000090 + g+3 : 0.000111 + g-3 : 0.000033 + g+4 : 0.000229 + g-4 : 0.000247 + + 8 N s : 3.691321 s : 3.691321 + pz : 1.203491 p : 3.593631 + px : 1.014696 + py : 1.375444 + dz2 : 0.007950 d : 0.072256 + dxz : 0.015334 + dyz : 0.014065 + dx2y2 : 0.012835 + dxy : 0.022071 + f0 : 0.000983 f : 0.006224 + f+1 : 0.000637 + f-1 : 0.000498 + f+2 : 0.000333 + f-2 : 0.001239 + f+3 : 0.001310 + f-3 : 0.001224 + g0 : 0.000022 g : 0.000384 + g+1 : 0.000030 + g-1 : 0.000040 + g+2 : 0.000014 + g-2 : 0.000040 + g+3 : 0.000028 + g-3 : 0.000044 + g+4 : 0.000080 + g-4 : 0.000087 + + 9 C s : 3.271872 s : 3.271872 + pz : 1.056315 p : 2.824744 + px : 1.041041 + py : 0.727388 + dz2 : 0.011378 d : 0.088175 + dxz : 0.013211 + dyz : 0.029660 + dx2y2 : 0.017939 + dxy : 0.015987 + f0 : 0.000924 f : 0.007161 + f+1 : 0.000652 + f-1 : 0.000988 + f+2 : 0.001612 + f-2 : 0.000310 + f+3 : 0.001404 + f-3 : 0.001272 + g0 : 0.000053 g : 0.000579 + g+1 : 0.000058 + g-1 : 0.000073 + g+2 : 0.000090 + g-2 : 0.000050 + g+3 : 0.000016 + g-3 : 0.000064 + g+4 : 0.000082 + g-4 : 0.000091 + + 10 O s : 3.891275 s : 3.891275 + pz : 1.466660 p : 4.519957 + px : 1.353931 + py : 1.699366 + dz2 : 0.004034 d : 0.036527 + dxz : 0.012051 + dyz : 0.002776 + dx2y2 : 0.008633 + dxy : 0.009033 + f0 : 0.000373 f : 0.002968 + f+1 : 0.000297 + f-1 : 0.000099 + f+2 : 0.000397 + f-2 : 0.000436 + f+3 : 0.000828 + f-3 : 0.000539 + g0 : 0.000014 g : 0.000210 + g+1 : 0.000035 + g-1 : 0.000008 + g+2 : 0.000015 + g-2 : 0.000016 + g+3 : 0.000009 + g-3 : 0.000034 + g+4 : 0.000047 + g-4 : 0.000032 + + 11 O s : 3.910610 s : 3.910610 + pz : 1.449779 p : 4.522448 + px : 1.791349 + py : 1.281320 + dz2 : 0.003851 d : 0.036843 + dxz : 0.000403 + dyz : 0.014136 + dx2y2 : 0.009790 + dxy : 0.008663 + f0 : 0.000406 f : 0.002939 + f+1 : 0.000053 + f-1 : 0.000244 + f+2 : 0.000793 + f-2 : 0.000038 + f+3 : 0.000907 + f-3 : 0.000497 + g0 : 0.000009 g : 0.000211 + g+1 : 0.000000 + g-1 : 0.000050 + g+2 : 0.000018 + g-2 : 0.000008 + g+3 : 0.000002 + g-3 : 0.000040 + g+4 : 0.000032 + g-4 : 0.000052 + + 12 H s : 0.842627 s : 0.842627 + pz : 0.016111 p : 0.040570 + px : 0.015103 + py : 0.009356 + dz2 : 0.001392 d : 0.004301 + dxz : 0.001298 + dyz : 0.000661 + dx2y2 : 0.000649 + dxy : 0.000301 + f0 : 0.000012 f : 0.000034 + f+1 : 0.000006 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000003 + f+3 : 0.000001 + f-3 : 0.000001 + + 13 H s : 0.710739 s : 0.710739 + pz : 0.026210 p : 0.060556 + px : 0.018919 + py : 0.015426 + dz2 : 0.000549 d : 0.006668 + dxz : 0.001986 + dyz : 0.000896 + dx2y2 : 0.001810 + dxy : 0.001427 + f0 : 0.000019 f : 0.000105 + f+1 : 0.000009 + f-1 : 0.000004 + f+2 : 0.000006 + f-2 : 0.000028 + f+3 : 0.000028 + f-3 : 0.000010 + + 14 H s : 0.828446 s : 0.828446 + pz : 0.016588 p : 0.038685 + px : 0.015508 + py : 0.006588 + dz2 : 0.000321 d : 0.003552 + dxz : 0.001281 + dyz : 0.000080 + dx2y2 : 0.000648 + dxy : 0.001222 + f0 : 0.000005 f : 0.000019 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000003 + + 15 H s : 0.827176 s : 0.827176 + pz : 0.012205 p : 0.039744 + px : 0.016779 + py : 0.010760 + dz2 : 0.001482 d : 0.004343 + dxz : 0.000573 + dyz : 0.000605 + dx2y2 : 0.000896 + dxy : 0.000787 + f0 : 0.000009 f : 0.000034 + f+1 : 0.000007 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000005 + f+3 : 0.000005 + f-3 : 0.000001 + + 16 H s : 0.836090 s : 0.836090 + pz : 0.014178 p : 0.040450 + px : 0.016197 + py : 0.010075 + dz2 : 0.000437 d : 0.004424 + dxz : 0.001481 + dyz : 0.000244 + dx2y2 : 0.001245 + dxy : 0.001017 + f0 : 0.000004 f : 0.000036 + f+1 : 0.000006 + f-1 : 0.000002 + f+2 : 0.000006 + f-2 : 0.000004 + f+3 : 0.000012 + f-3 : 0.000002 + + 17 H s : 0.681681 s : 0.681681 + pz : 0.027498 p : 0.060364 + px : 0.014249 + py : 0.018617 + dz2 : 0.000580 d : 0.006276 + dxz : 0.000470 + dyz : 0.002122 + dx2y2 : 0.001604 + dxy : 0.001500 + f0 : 0.000019 f : 0.000094 + f+1 : 0.000004 + f-1 : 0.000012 + f+2 : 0.000013 + f-2 : 0.000016 + f+3 : 0.000008 + f-3 : 0.000021 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.464967 + 1 C : -0.563085 + 2 N : 0.224125 + 3 C : -0.505402 + 4 C : -0.123107 + 5 C : -0.279341 + 6 N : 0.464516 + 7 C : -0.068985 + 8 N : 0.223003 + 9 C : 0.277413 + 10 O : 0.223734 + 11 O : 0.207988 + 12 H : -0.059496 + 13 H : -0.144738 + 14 H : -0.075881 + 15 H : -0.063605 + 16 H : -0.068123 + 17 H : -0.133983 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.729459 s : 2.729459 + pz : 1.207693 p : 3.381365 + px : 1.087951 + py : 1.085721 + dz2 : 0.042271 d : 0.389418 + dxz : 0.035761 + dyz : 0.059499 + dx2y2 : 0.117788 + dxy : 0.134100 + f0 : 0.002863 f : 0.032686 + f+1 : 0.002557 + f-1 : 0.002918 + f+2 : 0.004186 + f-2 : 0.003165 + f+3 : 0.011315 + f-3 : 0.005683 + g0 : 0.000116 g : 0.002105 + g+1 : 0.000162 + g-1 : 0.000265 + g+2 : 0.000230 + g-2 : 0.000273 + g+3 : 0.000112 + g-3 : 0.000208 + g+4 : 0.000353 + g-4 : 0.000386 + + 1 C s : 2.576438 s : 2.576438 + pz : 0.746830 p : 2.588543 + px : 0.962452 + py : 0.879261 + dz2 : 0.098242 d : 1.200273 + dxz : 0.215880 + dyz : 0.160446 + dx2y2 : 0.365056 + dxy : 0.360648 + f0 : 0.009579 f : 0.183751 + f+1 : 0.013729 + f-1 : 0.009421 + f+2 : 0.025068 + f-2 : 0.026154 + f+3 : 0.065114 + f-3 : 0.034687 + g0 : 0.000871 g : 0.014080 + g+1 : 0.002235 + g-1 : 0.001270 + g+2 : 0.001531 + g-2 : 0.001570 + g+3 : 0.000436 + g-3 : 0.001005 + g+4 : 0.002995 + g-4 : 0.002168 + + 2 N s : 2.736804 s : 2.736804 + pz : 1.232535 p : 3.431740 + px : 1.117052 + py : 1.082153 + dz2 : 0.045560 d : 0.556626 + dxz : 0.084204 + dyz : 0.089712 + dx2y2 : 0.155195 + dxy : 0.181956 + f0 : 0.004615 f : 0.047888 + f+1 : 0.003504 + f-1 : 0.002912 + f+2 : 0.006106 + f-2 : 0.006482 + f+3 : 0.018102 + f-3 : 0.006168 + g0 : 0.000131 g : 0.002816 + g+1 : 0.000335 + g-1 : 0.000328 + g+2 : 0.000281 + g-2 : 0.000317 + g+3 : 0.000094 + g-3 : 0.000322 + g+4 : 0.000499 + g-4 : 0.000510 + + 3 C s : 2.595941 s : 2.595941 + pz : 0.731930 p : 2.616566 + px : 0.886419 + py : 0.998216 + dz2 : 0.086430 d : 1.124657 + dxz : 0.116698 + dyz : 0.228379 + dx2y2 : 0.279010 + dxy : 0.414140 + f0 : 0.008846 f : 0.155554 + f+1 : 0.006501 + f-1 : 0.013909 + f+2 : 0.024712 + f-2 : 0.015737 + f+3 : 0.058449 + f-3 : 0.027401 + g0 : 0.000612 g : 0.012685 + g+1 : 0.000586 + g-1 : 0.002504 + g+2 : 0.001218 + g-2 : 0.001430 + g+3 : 0.000185 + g-3 : 0.001033 + g+4 : 0.002021 + g-4 : 0.003095 + + 4 C s : 2.569417 s : 2.569417 + pz : 0.879541 p : 2.728118 + px : 0.881563 + py : 0.967014 + dz2 : 0.071585 d : 0.722015 + dxz : 0.131625 + dyz : 0.090304 + dx2y2 : 0.224598 + dxy : 0.203902 + f0 : 0.007035 f : 0.097824 + f+1 : 0.008672 + f-1 : 0.004948 + f+2 : 0.020101 + f-2 : 0.006378 + f+3 : 0.028783 + f-3 : 0.021907 + g0 : 0.000324 g : 0.005734 + g+1 : 0.000794 + g-1 : 0.000419 + g+2 : 0.000736 + g-2 : 0.000421 + g+3 : 0.000476 + g-3 : 0.000282 + g+4 : 0.000995 + g-4 : 0.001285 + + 5 C s : 2.560676 s : 2.560676 + pz : 0.794232 p : 2.655150 + px : 0.904079 + py : 0.956838 + dz2 : 0.083770 d : 0.926425 + dxz : 0.174071 + dyz : 0.129174 + dx2y2 : 0.259920 + dxy : 0.279490 + f0 : 0.007436 f : 0.129344 + f+1 : 0.010819 + f-1 : 0.006264 + f+2 : 0.019484 + f-2 : 0.017178 + f+3 : 0.047421 + f-3 : 0.020742 + g0 : 0.000455 g : 0.007746 + g+1 : 0.001178 + g-1 : 0.000701 + g+2 : 0.000824 + g-2 : 0.000848 + g+3 : 0.000228 + g-3 : 0.000569 + g+4 : 0.001684 + g-4 : 0.001261 + + 6 N s : 2.709100 s : 2.709100 + pz : 1.150682 p : 3.320342 + px : 1.077964 + py : 1.091696 + dz2 : 0.037480 d : 0.459933 + dxz : 0.099537 + dyz : 0.044170 + dx2y2 : 0.131561 + dxy : 0.147186 + f0 : 0.002478 f : 0.043533 + f+1 : 0.002866 + f-1 : 0.002784 + f+2 : 0.008367 + f-2 : 0.004804 + f+3 : 0.006314 + f-3 : 0.015920 + g0 : 0.000104 g : 0.002576 + g+1 : 0.000390 + g-1 : 0.000275 + g+2 : 0.000340 + g-2 : 0.000251 + g+3 : 0.000143 + g-3 : 0.000132 + g+4 : 0.000569 + g-4 : 0.000373 + + 7 C s : 2.596042 s : 2.596042 + pz : 0.779499 p : 2.618043 + px : 0.948149 + py : 0.890394 + dz2 : 0.061902 d : 0.738317 + dxz : 0.048686 + dyz : 0.160398 + dx2y2 : 0.280530 + dxy : 0.186800 + f0 : 0.006200 f : 0.109885 + f+1 : 0.006286 + f-1 : 0.007830 + f+2 : 0.005889 + f-2 : 0.023441 + f+3 : 0.026777 + f-3 : 0.033462 + g0 : 0.000340 g : 0.006698 + g+1 : 0.000393 + g-1 : 0.001271 + g+2 : 0.000630 + g-2 : 0.000940 + g+3 : 0.000426 + g-3 : 0.000195 + g+4 : 0.001118 + g-4 : 0.001384 + + 8 N s : 2.916304 s : 2.916304 + pz : 1.043093 p : 3.460110 + px : 1.088048 + py : 1.328969 + dz2 : 0.034641 d : 0.353993 + dxz : 0.079876 + dyz : 0.026937 + dx2y2 : 0.100816 + dxy : 0.111723 + f0 : 0.002664 f : 0.044107 + f+1 : 0.002749 + f-1 : 0.002463 + f+2 : 0.002155 + f-2 : 0.009579 + f+3 : 0.013430 + f-3 : 0.011067 + g0 : 0.000136 g : 0.002482 + g+1 : 0.000371 + g-1 : 0.000130 + g+2 : 0.000154 + g-2 : 0.000257 + g+3 : 0.000192 + g-3 : 0.000164 + g+4 : 0.000529 + g-4 : 0.000548 + + 9 C s : 2.535950 s : 2.535950 + pz : 0.949888 p : 2.681056 + px : 0.957728 + py : 0.773440 + dz2 : 0.064052 d : 0.444786 + dxz : 0.056187 + dyz : 0.121784 + dx2y2 : 0.111184 + dxy : 0.091581 + f0 : 0.006939 f : 0.058703 + f+1 : 0.003850 + f-1 : 0.008959 + f+2 : 0.011563 + f-2 : 0.003709 + f+3 : 0.011004 + f-3 : 0.012678 + g0 : 0.000117 g : 0.002092 + g+1 : 0.000007 + g-1 : 0.000438 + g+2 : 0.000221 + g-2 : 0.000108 + g+3 : 0.000029 + g-3 : 0.000333 + g+4 : 0.000364 + g-4 : 0.000477 + + 10 O s : 3.276453 s : 3.276453 + pz : 1.343478 p : 4.338352 + px : 1.467494 + py : 1.527380 + dz2 : 0.015440 d : 0.142747 + dxz : 0.032488 + dyz : 0.007970 + dx2y2 : 0.043421 + dxy : 0.043429 + f0 : 0.001652 f : 0.017074 + f+1 : 0.001945 + f-1 : 0.000621 + f+2 : 0.001733 + f-2 : 0.001876 + f+3 : 0.005583 + f-3 : 0.003664 + g0 : 0.000090 g : 0.001639 + g+1 : 0.000198 + g-1 : 0.000044 + g+2 : 0.000112 + g-2 : 0.000119 + g+3 : 0.000081 + g-3 : 0.000202 + g+4 : 0.000509 + g-4 : 0.000284 + + 11 O s : 3.289042 s : 3.289042 + pz : 1.324734 p : 4.343066 + px : 1.557886 + py : 1.460446 + dz2 : 0.014534 d : 0.141559 + dxz : 0.000776 + dyz : 0.035801 + dx2y2 : 0.040597 + dxy : 0.049852 + f0 : 0.001651 f : 0.016750 + f+1 : 0.000389 + f-1 : 0.001950 + f+2 : 0.002897 + f-2 : 0.000166 + f+3 : 0.006338 + f-3 : 0.003358 + g0 : 0.000065 g : 0.001594 + g+1 : 0.000004 + g-1 : 0.000246 + g+2 : 0.000140 + g-2 : 0.000078 + g+3 : 0.000024 + g-3 : 0.000200 + g+4 : 0.000272 + g-4 : 0.000566 + + 12 H s : 0.777576 s : 0.777576 + pz : 0.099973 p : 0.221854 + px : 0.069090 + py : 0.052791 + dz2 : 0.018262 d : 0.058482 + dxz : 0.016889 + dyz : 0.012790 + dx2y2 : 0.006359 + dxy : 0.004183 + f0 : 0.000434 f : 0.001584 + f+1 : 0.000290 + f-1 : 0.000277 + f+2 : 0.000301 + f-2 : 0.000208 + f+3 : 0.000041 + f-3 : 0.000033 + + 13 H s : 0.698605 s : 0.698605 + pz : 0.103257 p : 0.326182 + px : 0.132505 + py : 0.090420 + dz2 : 0.008744 d : 0.114945 + dxz : 0.031282 + dyz : 0.013267 + dx2y2 : 0.033615 + dxy : 0.028036 + f0 : 0.000740 f : 0.005006 + f+1 : 0.000435 + f-1 : 0.000224 + f+2 : 0.000234 + f-2 : 0.001072 + f+3 : 0.001374 + f-3 : 0.000926 + + 14 H s : 0.807169 s : 0.807169 + pz : 0.065659 p : 0.211476 + px : 0.106462 + py : 0.039356 + dz2 : 0.004835 d : 0.055636 + dxz : 0.019398 + dyz : 0.000715 + dx2y2 : 0.013719 + dxy : 0.016971 + f0 : 0.000202 f : 0.001600 + f+1 : 0.000195 + f-1 : 0.000030 + f+2 : 0.000354 + f-2 : 0.000050 + f+3 : 0.000331 + f-3 : 0.000438 + + 15 H s : 0.770874 s : 0.770874 + pz : 0.089974 p : 0.231270 + px : 0.090234 + py : 0.051063 + dz2 : 0.019395 d : 0.059839 + dxz : 0.011844 + dyz : 0.009211 + dx2y2 : 0.010237 + dxy : 0.009152 + f0 : 0.000330 f : 0.001622 + f+1 : 0.000373 + f-1 : 0.000095 + f+2 : 0.000278 + f-2 : 0.000292 + f+3 : 0.000164 + f-3 : 0.000089 + + 16 H s : 0.770050 s : 0.770050 + pz : 0.069484 p : 0.236421 + px : 0.111032 + py : 0.055905 + dz2 : 0.006271 d : 0.060024 + dxz : 0.019344 + dyz : 0.003309 + dx2y2 : 0.016038 + dxy : 0.015062 + f0 : 0.000177 f : 0.001628 + f+1 : 0.000257 + f-1 : 0.000060 + f+2 : 0.000235 + f-2 : 0.000191 + f+3 : 0.000439 + f-3 : 0.000270 + + 17 H s : 0.702764 s : 0.702764 + pz : 0.104827 p : 0.317855 + px : 0.077350 + py : 0.135677 + dz2 : 0.008887 d : 0.108456 + dxz : 0.007765 + dyz : 0.034486 + dx2y2 : 0.029414 + dxy : 0.027905 + f0 : 0.000687 f : 0.004907 + f+1 : 0.000185 + f-1 : 0.000522 + f+2 : 0.000530 + f-2 : 0.000735 + f+3 : 0.000906 + f-3 : 0.001343 + + + + ***************************** + * 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 7.3061 7.0000 -0.3061 3.2245 3.2245 0.0000 + 1 C 5.5067 6.0000 0.4933 4.0995 4.0995 0.0000 + 2 N 7.2188 7.0000 -0.2188 3.2962 3.2962 0.0000 + 3 C 5.5863 6.0000 0.4137 4.0724 4.0724 0.0000 + 4 C 6.0115 6.0000 -0.0115 3.7655 3.7655 -0.0000 + 5 C 5.7444 6.0000 0.2556 3.9649 3.9649 -0.0000 + 6 N 7.1852 7.0000 -0.1852 3.4281 3.4281 0.0000 + 7 C 5.9236 6.0000 0.0764 4.0637 4.0637 -0.0000 + 8 N 7.3638 7.0000 -0.3638 3.0319 3.0319 -0.0000 + 9 C 6.1925 6.0000 -0.1925 3.9036 3.9036 -0.0000 + 10 O 8.4509 8.0000 -0.4509 2.0272 2.0272 -0.0000 + 11 O 8.4731 8.0000 -0.4731 2.0052 2.0052 -0.0000 + 12 H 0.8875 1.0000 0.1125 1.0090 1.0090 0.0000 + 13 H 0.7781 1.0000 0.2219 1.0289 1.0289 -0.0000 + 14 H 0.8707 1.0000 0.1293 1.0186 1.0186 -0.0000 + 15 H 0.8713 1.0000 0.1287 1.0067 1.0067 -0.0000 + 16 H 0.8810 1.0000 0.1190 1.0136 1.0136 -0.0000 + 17 H 0.7484 1.0000 0.2516 0.9888 0.9888 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0933 B( 0-N , 3-C ) : 1.0715 B( 0-N , 13-H ) : 0.9419 +B( 1-C , 2-N ) : 1.1135 B( 1-C , 10-O ) : 1.8117 B( 2-N , 5-C ) : 1.1224 +B( 2-N , 9-C ) : 0.9470 B( 3-C , 4-C ) : 1.1439 B( 3-C , 11-O ) : 1.7771 +B( 4-C , 5-C ) : 1.3873 B( 4-C , 6-N ) : 1.1017 B( 5-C , 8-N ) : 1.3014 +B( 6-N , 7-C ) : 1.3170 B( 6-N , 17-H ) : 0.9258 B( 7-C , 8-N ) : 1.5440 +B( 7-C , 14-H ) : 0.9695 B( 9-C , 12-H ) : 0.9716 B( 9-C , 15-H ) : 0.9613 +B( 9-C , 16-H ) : 0.9684 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 18 min 5 sec + +Total time .... 1085.035 sec +Sum of individual times .... 1040.779 sec ( 95.9%) + +SCF preparation .... 0.810 sec ( 0.1%) +Fock matrix formation .... 1012.520 sec ( 93.3%) + Startup .... 0.153 sec ( 0.0% of F) + Split-RI-J .... 874.053 sec ( 86.3% of F) + XC integration .... 177.535 sec ( 17.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 24.494 sec ( 13.8% of XC) + Density eval. .... 57.651 sec ( 32.5% of XC) + XC-Functional eval. .... 1.114 sec ( 0.6% of XC) + XC-Potential eval. .... 92.210 sec ( 51.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.018 sec ( 0.1%) +Total Energy calculation .... 0.878 sec ( 0.1%) +Population analysis .... 0.875 sec ( 0.1%) +Orbital Transformation .... 2.678 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 10.938 sec ( 1.0%) +SOSCF solution .... 11.060 sec ( 1.0%) +Finished LeanSCF after 1085.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 625.4 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1278 +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 ( 6 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 6 nuclei) +Geometric perturbations ... NO ( 18 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0150, -0.6392, 0.0409) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 5.7 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 2.8 sec) + +Property integrals calculated in 8.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 330.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -601.368147866829 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1278 +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 ... 0.014960 -0.639247 0.040942 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 54 perturbations) +Nucleus-orbit perturbations ... YES ( 9 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 21 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 9 +Total number of triplet perturbations ... 21 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1278 +Dimension of the CPSCF-problem ... 53105 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 9 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.9118e-17 ( 0.6 sec 9/ 9 done) + +CP-SCF equations solved in 0.6 sec +Response densities calculated in 0.3 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1278 +Dimension of the CPSCF-problem ... 53105 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 21 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5941e-01 ( 69.5 sec 0/ 21 done) + ITERATION 1: ||err||_max = 6.1980e-02 ( 71.7 sec 0/ 21 done) + ITERATION 2: ||err||_max = 1.2960e-02 ( 72.8 sec 0/ 21 done) + ITERATION 3: ||err||_max = 1.1662e-03 ( 72.1 sec 12/ 21 done) + ITERATION 4: ||err||_max = 1.7564e-04 ( 30.9 sec 20/ 21 done) + ITERATION 5: ||err||_max = 1.7536e-05 ( 3.2 sec 21/ 21 done) + +CP-SCF equations solved in 320.3 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 817.7 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1278 +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 ... 0.014960 -0.639247 0.040942 + +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 ( 6 nuclei, 7 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 : -601.3681478668293039 Eh +Basis : AO + X Y Z +Electronic contribution: 0.280013647 5.449418730 0.242921996 +Nuclear contribution : -1.844930443 -5.685510231 -0.058291073 + ----------------------------------------- +Total Dipole Moment : -1.564916796 -0.236091500 0.184630923 + ----------------------------------------- +Magnitude (a.u.) : 1.593358828 +Magnitude (Debye) : 4.049996281 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.045548 0.034839 0.019815 +Rotational constants in MHz : 1365.493808 1044.449629 594.047133 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.337093 -0.866579 -0.003915 +x,y,z [Debye]: 3.398620 -2.202669 -0.009951 + + + +Dipole moment calculation done in 0.4 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 7 + ---- + Number of nuclear pairs to calculate DSO terms: 7 + Number of nuclear pairs to calculate PSO terms: 7 + Number of nuclear pairs to calculate FC terms: 7 + Number of nuclear pairs to calculate SD terms: 7 + Number of nuclear pairs to calculate SD/FC terms: 7 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 6.1 sec) + +Processing PSO nuclear pairs ... done ( 1.5 sec) +Processing SD/FC nuclear pairs ... done ( 1.9 sec) + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8778 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1865 2.0106 -0.6817 + 0.1326 0.3820 -1.3825 + 0.0384 -0.2223 -1.9168 +Paramagnetic contribution to J (Hz): + 2.1279 -1.9704 0.6690 + -0.0770 -0.2811 1.3655 + -0.0587 0.1887 1.8523 +Fermi-contact contribution to J (Hz): + -0.0660 0.0000 0.0000 + 0.0000 -0.0660 0.0000 + 0.0000 0.0000 -0.0660 +Spin-dipolar contribution to J (Hz): + 0.0009 0.0038 -0.0008 + -0.0072 -0.0026 0.0036 + 0.0045 0.0027 -0.0011 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0439 0.0092 -0.0263 + 0.0092 -0.0969 0.0135 + -0.0263 0.0135 0.0531 + +Total spin-spin coupling tensor J (Hz): + -0.0799 0.0532 -0.0397 + 0.0575 -0.0646 0.0001 + -0.0421 -0.0175 -0.0785 + + Diagonalized JT*J matrix: + + J[12,13](DSO) 0.247 -1.754 -2.215 iso= -1.240 + J[12,13](PSO) -0.190 1.734 2.155 iso= 1.233 + J[12,13](FC) -0.066 -0.066 -0.066 iso= -0.066 + J[12,13](SD) -0.005 0.001 0.001 iso= -0.001 + J[12,13](SD/FC) 0.013 0.003 -0.016 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) -0.001 -0.082 -0.140 iso= -0.074 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7941 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.5218 2.5287 -7.1359 + 0.3514 -7.0729 2.0950 + 1.2253 -4.1499 7.4784 +Paramagnetic contribution to J (Hz): + 5.7387 -2.6802 6.2081 + -0.6644 6.0146 -2.2478 + -1.7824 3.4881 -5.0955 +Fermi-contact contribution to J (Hz): + -13.6065 0.0000 0.0000 + 0.0000 -13.6065 0.0000 + 0.0000 0.0000 -13.6065 +Spin-dipolar contribution to J (Hz): + 0.6050 -0.3988 -0.4947 + -0.5697 0.1424 0.0433 + 0.3680 -0.3657 0.6305 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2601 2.7722 0.2150 + 2.7722 2.5336 0.9842 + 0.2150 0.9842 -1.2752 + +Total spin-spin coupling tensor J (Hz): + -15.0447 2.2219 -1.2075 + 1.8895 -11.9888 0.8748 + 0.0259 -0.0433 -11.8683 + + Diagonalized JT*J matrix: + + J[12,15](DSO) -6.176 8.122 -8.063 iso= -2.039 + J[12,15](PSO) 4.873 -5.559 7.344 iso= 2.219 + J[12,15](FC) -13.607 -13.607 -13.607 iso= -13.607 + J[12,15](SD) -0.180 0.659 0.899 iso= 0.459 + J[12,15](SD/FC) 4.147 -1.383 -2.766 iso= -0.001 + --------------- --------------- --------------- --------------- + J[12,15](Total) -10.942 -11.767 -16.193 iso= -12.967 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8043 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.3150 -3.6052 10.8871 + 2.2291 -7.6423 3.5322 + 3.6502 -1.6058 -0.0337 +Paramagnetic contribution to J (Hz): + -0.3682 3.5567 -8.9622 + -1.7971 6.6713 -3.5853 + -2.0473 1.1492 0.5955 +Fermi-contact contribution to J (Hz): + -12.4984 0.0000 0.0000 + 0.0000 -12.4984 0.0000 + 0.0000 0.0000 -12.4984 +Spin-dipolar contribution to J (Hz): + 0.5216 0.1287 0.5451 + 0.5934 0.3049 -0.2140 + -0.3249 -0.6201 0.4812 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6895 -2.2741 -0.6826 + -2.2741 1.4599 2.6585 + -0.6826 2.6585 -0.7720 + +Total spin-spin coupling tensor J (Hz): + -11.7195 -2.1938 1.7873 + -1.2488 -11.7046 2.3915 + 0.5953 1.5818 -12.2274 + + Diagonalized JT*J matrix: + + J[12,16](DSO) -6.135 7.864 -8.089 iso= -2.120 + J[12,16](PSO) 4.848 -5.357 7.407 iso= 2.300 + J[12,16](FC) -12.498 -12.498 -12.498 iso= -12.498 + J[12,16](SD) -0.193 0.612 0.889 iso= 0.436 + J[12,16](SD/FC) 4.266 -1.385 -2.883 iso= -0.001 + --------------- --------------- --------------- --------------- + J[12,16](Total) -9.713 -10.764 -15.174 iso= -11.884 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5984 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3825 -0.2466 0.0246 + 2.0069 0.7413 -0.0220 + 0.7207 1.3195 -1.8962 +Paramagnetic contribution to J (Hz): + 2.2995 0.2855 -0.0049 + -1.9660 -0.6237 0.0534 + -0.7032 -1.2952 1.8308 +Fermi-contact contribution to J (Hz): + 0.0437 0.0000 0.0000 + 0.0000 0.0437 0.0000 + 0.0000 0.0000 0.0437 +Spin-dipolar contribution to J (Hz): + 0.0161 -0.0074 -0.0047 + 0.0118 0.0072 -0.0013 + 0.0008 -0.0039 0.0095 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0246 0.0349 0.0447 + 0.0349 -0.0651 -0.0353 + 0.0447 -0.0353 0.0405 + +Total spin-spin coupling tensor J (Hz): + 0.0014 0.0664 0.0598 + 0.0875 0.1034 -0.0051 + 0.0630 -0.0149 0.0282 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -1.978 -2.148 0.588 iso= -1.179 + J[13,15](PSO) 1.920 2.088 -0.501 iso= 1.169 + J[13,15](FC) 0.044 0.044 0.044 iso= 0.044 + J[13,15](SD) 0.010 0.011 0.011 iso= 0.011 + J[13,15](SD/FC) 0.060 -0.065 0.004 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 0.057 -0.070 0.146 iso= 0.044 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5434 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1259 0.1647 -0.0848 + -2.5433 -0.5543 0.3734 + -0.7448 0.1581 -0.7302 +Paramagnetic contribution to J (Hz): + 0.2069 -0.2768 0.0455 + 2.4423 0.5559 -0.3535 + 0.7098 -0.1377 0.6874 +Fermi-contact contribution to J (Hz): + 0.0168 0.0000 0.0000 + 0.0000 0.0168 0.0000 + 0.0000 0.0000 0.0168 +Spin-dipolar contribution to J (Hz): + 0.0052 -0.0076 -0.0008 + 0.0053 -0.0074 -0.0052 + 0.0020 -0.0049 0.0123 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0209 0.0059 -0.0031 + 0.0059 -0.0417 -0.0080 + -0.0031 -0.0080 0.0208 + +Total spin-spin coupling tensor J (Hz): + 0.1239 -0.1138 -0.0432 + -0.0898 -0.0306 0.0066 + -0.0361 0.0074 0.0071 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -0.861 -1.520 0.972 iso= -0.470 + J[14,16](PSO) 0.811 1.448 -0.808 iso= 0.483 + J[14,16](FC) 0.017 0.017 0.017 iso= 0.017 + J[14,16](SD) 0.014 -0.005 0.002 iso= 0.003 + J[14,16](SD/FC) 0.020 -0.018 -0.002 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 0.000 -0.079 0.179 iso= 0.033 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5867 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.1109 -0.7269 0.0697 + 7.5511 2.3315 -0.6831 + 0.5926 0.3814 -2.2653 +Paramagnetic contribution to J (Hz): + 2.6891 1.6651 -0.0019 + -7.0051 -1.9711 0.6584 + -0.5497 -0.4566 1.8992 +Fermi-contact contribution to J (Hz): + 1.1849 0.0000 0.0000 + 0.0000 1.1849 0.0000 + 0.0000 0.0000 1.1849 +Spin-dipolar contribution to J (Hz): + 0.0635 -0.2743 -0.0315 + 0.2583 0.0077 -0.0298 + 0.0021 0.0383 -0.0401 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0227 -0.2944 0.0430 + -0.2944 -0.5102 -0.0262 + 0.0430 -0.0262 0.4876 + +Total spin-spin coupling tensor J (Hz): + 0.8493 0.3694 0.0793 + 0.5099 1.0428 -0.0807 + 0.0880 -0.0631 1.2662 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -4.206 -2.213 3.375 iso= -1.015 + J[14,17](PSO) 3.375 1.857 -2.615 iso= 0.872 + J[14,17](FC) 1.185 1.185 1.185 iso= 1.185 + J[14,17](SD) 0.050 -0.042 0.024 iso= 0.010 + J[14,17](SD/FC) 0.079 0.495 -0.574 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) 0.482 1.282 1.395 iso= 1.053 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8223 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 6.1842 -2.0937 -8.2252 + 3.9667 -7.3119 -3.0782 + 0.0152 -0.3769 -5.6559 +Paramagnetic contribution to J (Hz): + -4.1059 2.1895 7.0057 + -3.3099 6.2984 3.1601 + -0.7466 0.6771 5.0915 +Fermi-contact contribution to J (Hz): + -12.2163 0.0000 0.0000 + 0.0000 -12.2163 0.0000 + 0.0000 0.0000 -12.2163 +Spin-dipolar contribution to J (Hz): + 0.4858 -0.0832 -0.5774 + 0.4450 0.1401 0.3316 + 0.5042 0.6018 0.5397 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.2303 -1.2911 0.4804 + -1.2911 2.4269 -3.0431 + 0.4804 -3.0431 -1.1961 + +Total spin-spin coupling tensor J (Hz): + -10.8825 -1.2785 -1.3165 + -0.1893 -10.6627 -2.6297 + 0.2532 -2.1411 -13.4371 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -6.129 7.546 -8.201 iso= -2.261 + J[15,16](PSO) 4.869 -5.133 7.547 iso= 2.428 + J[15,16](FC) -12.216 -12.216 -12.216 iso= -12.216 + J[15,16](SD) -0.204 0.515 0.854 iso= 0.389 + J[15,16](SD/FC) 4.477 -1.521 -2.956 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) -9.202 -10.809 -14.971 iso= -11.661 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 12 H 13 H 14 H 15 H 16 H 17 H + 12 H 0.000 -0.074 0.000 -12.967 -11.884 0.000 + 13 H -0.074 0.000 0.000 0.044 0.000 0.000 + 14 H 0.000 0.000 0.000 0.000 0.033 1.053 + 15 H -12.967 0.044 0.000 0.000 -11.661 0.000 + 16 H -11.884 0.000 0.033 -11.661 0.000 0.000 + 17 H 0.000 0.000 1.053 0.000 0.000 0.000 + +NMR spin-spin coupling calculation done in 9.5 sec + +Maximum memory used throughout the entire PROP-calculation: 334.6 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_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 ... 1468.808 sec (= 24.480 min) +Startup calculation ... 25.356 sec (= 0.423 min) 1.7 % +SCF iterations ... 1097.787 sec (= 18.296 min) 74.7 % +Property integrals ... 9.520 sec (= 0.159 min) 0.6 % +SCF Response ... 325.376 sec (= 5.423 min) 22.2 % +Property calculations ... 10.769 sec (= 0.179 min) 0.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 24 minutes 31 seconds 378 msec diff --git a/Kaffee/3-methylxanthine/output b/Kaffee/3-methylxanthine/output new file mode 100644 index 0000000..a2c2078 --- /dev/null +++ b/Kaffee/3-methylxanthine/output @@ -0,0 +1,77 @@ +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 18 + +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 4 ... ... 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 4 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.7700 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 12 4.15 9.00 + 13 7.73 1.00 + 14 8.00 1.00 + 14 7.99 1.00 + 17 9.50 1.00 + 17 9.49 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 188.1000 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 161.83 1.00 + 3 163.37 1.00 + 4 121.24 1.00 + 5 163.15 1.00 + 7 146.49 1.00 + 9 39.71 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 7, ref value 108.2424 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 33.26 2.00 + 2 0.00 2.00 + 6 20.01 2.00 + 8 117.37 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 3.2999 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 -0.00 5.00 + 11 46.60 5.00 + +----------------------------------------------------- +Total time ... 0.116 sec (= 0.002 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +