From 45f43fe457133cdd55afa6b099db4817fcb37487 Mon Sep 17 00:00:00 2001 From: kilian Date: Mon, 4 May 2026 11:14:12 +0200 Subject: [PATCH] Dateien nach "Kaffee/7-methylxanthine" hochladen --- Kaffee/7-methylxanthine/orca.nmrspec | 11 + Kaffee/7-methylxanthine/orca_nmr.out | 2739 ++++++++++ Kaffee/7-methylxanthine/orca_opt.out | 7125 +++++++++++++++++++++++++ Kaffee/7-methylxanthine/orca_sscc.out | 2560 +++++++++ Kaffee/7-methylxanthine/output | 77 + 5 files changed, 12512 insertions(+) create mode 100644 Kaffee/7-methylxanthine/orca.nmrspec create mode 100644 Kaffee/7-methylxanthine/orca_nmr.out create mode 100644 Kaffee/7-methylxanthine/orca_opt.out create mode 100644 Kaffee/7-methylxanthine/orca_sscc.out create mode 100644 Kaffee/7-methylxanthine/output diff --git a/Kaffee/7-methylxanthine/orca.nmrspec b/Kaffee/7-methylxanthine/orca.nmrspec new file mode 100644 index 0000000..b11acad --- /dev/null +++ b/Kaffee/7-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 {13 15 16} end +end #end equiv nucl block +END #essential end of input diff --git a/Kaffee/7-methylxanthine/orca_nmr.out b/Kaffee/7-methylxanthine/orca_nmr.out new file mode 100644 index 0000000..e5c49a3 --- /dev/null +++ b/Kaffee/7-methylxanthine/orca_nmr.out @@ -0,0 +1,2739 @@ + + ***************** + * 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 10:30:32 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 9276 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/7-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 1.492144 0.633965 -0.172402 + C 1.694399 -0.749938 -0.325851 + N 0.519691 -1.501989 -0.260023 + C 0.299834 1.372532 0.029334 + C -0.826532 0.469549 0.090559 + C -0.708697 -0.914800 -0.058410 + N -2.183261 0.695608 0.261678 + C -2.775851 -0.534745 0.209720 + N -1.913774 -1.536828 0.014788 + H 2.350254 1.189629 -0.230906 + O 2.797852 -1.242797 -0.501434 + O 0.299506 2.598192 0.123719 + C -2.810243 1.984654 0.502482 + H -3.900317 1.891443 0.342635 + H -3.862411 -0.651601 0.319703 + H -2.388567 2.738450 -0.187437 + H -2.618388 2.327565 1.539096 + H 0.608340 -2.513636 -0.368265 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.819744 1.198020 -0.325793 + 1 C 6.0000 0 12.011 3.201950 -1.417177 -0.615769 + 2 N 7.0000 0 14.007 0.982074 -2.838348 -0.491372 + 3 C 6.0000 0 12.011 0.566604 2.593710 0.055433 + 4 C 6.0000 0 12.011 -1.561919 0.887319 0.171132 + 5 C 6.0000 0 12.011 -1.339243 -1.728721 -0.110379 + 6 N 7.0000 0 14.007 -4.125765 1.314509 0.494500 + 7 C 6.0000 0 12.011 -5.245598 -1.010522 0.396313 + 8 N 7.0000 0 14.007 -3.616509 -2.904184 0.027945 + 9 H 1.0000 0 1.008 4.441336 2.248073 -0.436349 + 10 O 8.0000 0 15.999 5.287174 -2.348546 -0.947573 + 11 O 8.0000 0 15.999 0.565984 4.909871 0.233795 + 12 C 6.0000 0 12.011 -5.310590 3.750453 0.949553 + 13 H 1.0000 0 1.008 -7.370531 3.574309 0.647486 + 14 H 1.0000 0 1.008 -7.298899 -1.231347 0.604151 + 15 H 1.0000 0 1.008 -4.513737 5.174921 -0.354205 + 16 H 1.0000 0 1.008 -4.948036 4.398460 2.908470 + 17 H 1.0000 0 1.008 1.149596 -4.750084 -0.695920 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.406997226022 0.00000000 0.00000000 + N 2 1 0 1.396371339383 113.80740045 0.00000000 + C 1 2 3 1.416962160146 130.47854197 359.67857311 + C 4 1 2 1.444931543316 109.64775229 0.92833657 + C 3 2 1 1.376363252210 121.86698983 359.81636330 + N 5 4 1 1.386036782731 131.78615997 180.48234232 + C 7 5 4 1.366612983428 105.83816693 178.78267663 + N 8 7 5 1.336168244437 113.63899287 359.79766998 + H 1 2 3 1.023981430990 114.01956037 180.66701232 + O 2 1 3 1.221207560974 122.85589793 179.93768785 + O 4 1 2 1.229288847834 122.06289684 181.18420277 + C 7 5 4 1.453524194796 125.96755114 356.43000634 + H 13 7 5 1.105667526613 109.05982732 165.81559894 + H 8 7 5 1.098346128789 121.39559202 179.91912110 + H 13 7 5 1.105444383564 109.68173976 45.19404576 + H 13 7 5 1.108586884255 110.76785595 286.25012171 + H 3 2 1 1.021275980514 117.09568461 179.81639307 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.658839428369 0.00000000 0.00000000 + N 2 1 0 2.638759412690 113.80740045 0.00000000 + C 1 2 3 2.677670424805 130.47854197 359.67857311 + C 4 1 2 2.730524899132 109.64775229 0.92833657 + C 3 2 1 2.600949607470 121.86698983 359.81636330 + N 5 4 1 2.619229930903 131.78615997 180.48234232 + C 7 5 4 2.582524269739 105.83816693 178.78267663 + N 8 7 5 2.524992050828 113.63899287 359.79766998 + H 1 2 3 1.935044470792 114.01956037 180.66701232 + O 2 1 3 2.307747842914 122.85589793 179.93768785 + O 4 1 2 2.323019261890 122.06289684 181.18420277 + C 7 5 4 2.746762657192 125.96755114 356.43000634 + H 13 7 5 2.089408820468 109.05982732 165.81559894 + H 8 7 5 2.075573383663 121.39559202 179.91912110 + H 13 7 5 2.088987141217 109.68173976 45.19404576 + H 13 7 5 2.094925606899 110.76785595 286.25012171 + H 3 2 1 1.929931910323 117.09568461 179.81639307 + +--------------------- +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 H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + Group 4 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +--------------------------------- +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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +--------------------------------- +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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +---------------------------------- +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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +--------------------------------- +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 H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + Group 4 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +------------------------------------------------------------------------------ + 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 ... 35841 +Total number of primitive shell pairs ... 118941 +Primitive shell pairs kept ... 65746 + la=0 lb=0: 2981 shell pairs + la=1 lb=0: 7896 shell pairs + la=1 lb=1: 5241 shell pairs + la=2 lb=0: 4044 shell pairs + la=2 lb=1: 5346 shell pairs + la=2 lb=2: 1404 shell pairs + la=3 lb=0: 1974 shell pairs + la=3 lb=1: 2566 shell pairs + la=3 lb=2: 1337 shell pairs + la=3 lb=3: 336 shell pairs + la=4 lb=0: 801 shell pairs + la=4 lb=1: 1042 shell pairs + la=4 lb=2: 546 shell pairs + la=4 lb=3: 265 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 = 53.87 + MB left = 4042.13 + MB needed = 17.23 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.1 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.2 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.5 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.490573555443 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.002e-05 +Time for diagonalization ... 0.326 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.157 sec +Total time needed ... 0.487 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 ... 95862 +Total number of batches ... 1508 +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 11.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 366.3 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 .... 694.4905735554 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 ( 0.6 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 4.2 sec) + promolecular density results + # of electrons = 85.998005013 + EX = -74.969155995 + EC = -2.926520597 + EX+EC = -77.895676591 +Transforming the Hamiltonian ... done ( 0.2 sec) +Diagonalizing the Hamiltonian ... done ( 0.7 sec) +Back transforming the eigenvectors ... done ( 0.8 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 11.5 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 12.9 sec +Maximum memory used throughout the entire GUESS-calculation: 220.1 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 *** + 1 -601.7977993942091643 0.00e+00 4.49e-04 4.92e-02 3.01e-01 0.700 60.9 + 2 -601.9650268520789496 -1.67e-01 2.96e-04 3.84e-02 8.49e-02 0.700 58.4 + ***Turning on AO-DIIS*** + 3 -602.0106654459267475 -4.56e-02 1.88e-04 2.07e-02 3.62e-02 0.700 54.1 + 4 -602.0452727232321877 -3.46e-02 4.32e-04 5.05e-02 2.09e-02 0.000 52.8 + 5 -602.1255242263947594 -8.03e-02 6.46e-05 5.60e-03 9.03e-03 0.000 52.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -602.1263054684201279 -7.81e-04 3.35e-05 2.75e-03 3.17e-03 50.1 + *** Restarting incremental Fock matrix formation *** + 7 -602.1263734225886992 -6.80e-05 3.20e-05 2.37e-03 4.32e-04 58.5 + 8 -602.1263253413586654 4.81e-05 9.44e-06 8.84e-04 2.02e-03 46.7 + 9 -602.1263888410782101 -6.35e-05 6.97e-06 5.28e-04 2.45e-04 45.8 + 10 -602.1263818370281342 7.00e-06 3.00e-06 2.92e-04 6.00e-04 45.5 + 11 -602.1263904921291896 -8.66e-06 1.81e-06 1.42e-04 5.07e-05 44.0 + 12 -602.1263903153343335 1.77e-07 8.08e-07 6.70e-05 1.07e-04 43.2 + 13 -602.1263905702420516 -2.55e-07 6.68e-07 3.57e-05 1.93e-05 42.3 + 14 -602.1263902807673958 2.89e-07 3.31e-07 2.67e-05 4.11e-05 40.9 + 15 -602.1263905674417174 -2.87e-07 2.80e-07 3.71e-05 3.67e-06 39.8 + 16 -602.1263908212152955 -2.54e-07 1.91e-07 1.57e-05 8.60e-06 38.1 + 17 -602.1263905096940334 3.12e-07 3.70e-07 4.33e-05 2.83e-06 37.8 + 18 -602.1263901615831173 3.48e-07 1.81e-07 1.59e-05 4.20e-06 37.7 + 19 -602.1263905510817267 -3.89e-07 3.26e-07 3.33e-05 5.92e-07 36.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -602.12639060439903 Eh -16384.69207 eV + +Components: +Nuclear Repulsion : 694.49057355544267 Eh 18898.04926 eV +Electronic Energy : -1296.61696415984170 Eh -35282.74133 eV +One Electron Energy: -2196.02925600183471 Eh -59756.99404 eV +Two Electron Energy: 899.41229184199312 Eh 24474.25271 eV + +Virial components: +Potential Energy : -1201.69542083923807 Eh -32699.79483 eV +Kinetic Energy : 599.56903023483915 Eh 16315.10276 eV +Virial Ratio : 2.00426533099710 + +DFT components: +N(Alpha) : 43.000076309237 electrons +N(Beta) : 43.000076309237 electrons +N(Total) : 86.000152618474 electrons +E(X) : -76.889441879949 Eh +E(C) : -2.939950337162 Eh +E(XC) : -79.829392217110 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.8950e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3344e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.2572e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1678e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.9232e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0677e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.869651 -513.4693 + 1 2.0000 -18.866105 -513.3728 + 2 2.0000 -14.193573 -386.2267 + 3 2.0000 -14.170053 -385.5868 + 4 2.0000 -14.160529 -385.3276 + 5 2.0000 -14.117233 -384.1494 + 6 2.0000 -10.136410 -275.8257 + 7 2.0000 -10.114045 -275.2172 + 8 2.0000 -10.079443 -274.2756 + 9 2.0000 -10.077692 -274.2279 + 10 2.0000 -10.059478 -273.7323 + 11 2.0000 -10.041926 -273.2547 + 12 2.0000 -1.007671 -27.4201 + 13 2.0000 -0.985011 -26.8035 + 14 2.0000 -0.975469 -26.5439 + 15 2.0000 -0.912025 -24.8175 + 16 2.0000 -0.870095 -23.6765 + 17 2.0000 -0.847403 -23.0590 + 18 2.0000 -0.735168 -20.0049 + 19 2.0000 -0.689856 -18.7719 + 20 2.0000 -0.629410 -17.1271 + 21 2.0000 -0.619429 -16.8555 + 22 2.0000 -0.594478 -16.1766 + 23 2.0000 -0.535134 -14.5617 + 24 2.0000 -0.524863 -14.2823 + 25 2.0000 -0.490722 -13.3532 + 26 2.0000 -0.463794 -12.6205 + 27 2.0000 -0.455351 -12.3907 + 28 2.0000 -0.433358 -11.7923 + 29 2.0000 -0.430045 -11.7021 + 30 2.0000 -0.419947 -11.4274 + 31 2.0000 -0.396198 -10.7811 + 32 2.0000 -0.393956 -10.7201 + 33 2.0000 -0.385388 -10.4869 + 34 2.0000 -0.383072 -10.4239 + 35 2.0000 -0.373645 -10.1674 + 36 2.0000 -0.310709 -8.4548 + 37 2.0000 -0.277249 -7.5443 + 38 2.0000 -0.265839 -7.2338 + 39 2.0000 -0.260209 -7.0807 + 40 2.0000 -0.259453 -7.0601 + 41 2.0000 -0.233550 -6.3552 + 42 2.0000 -0.210868 -5.7380 + 43 0.0000 -0.075846 -2.0639 + 44 0.0000 -0.025858 -0.7036 + 45 0.0000 -0.018774 -0.5109 + 46 0.0000 -0.016985 -0.4622 + 47 0.0000 -0.003922 -0.1067 + 48 0.0000 0.010882 0.2961 + 49 0.0000 0.016926 0.4606 + 50 0.0000 0.021293 0.5794 + 51 0.0000 0.030770 0.8373 + 52 0.0000 0.045371 1.2346 + 53 0.0000 0.053083 1.4445 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.363389 + 1 C : 0.580524 + 2 N : -0.363585 + 3 C : 0.501186 + 4 C : -0.060336 + 5 C : 0.333916 + 6 N : -0.144541 + 7 C : 0.135496 + 8 N : -0.412517 + 9 H : 0.217212 + 10 O : -0.467025 + 11 O : -0.475301 + 12 C : -0.213826 + 13 H : 0.101662 + 14 H : 0.122218 + 15 H : 0.139118 + 16 H : 0.140794 + 17 H : 0.228394 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.500448 s : 3.500448 + pz : 1.552584 p : 3.776234 + px : 1.147575 + py : 1.076075 + dz2 : 0.007652 d : 0.080074 + dxz : 0.009673 + dyz : 0.013703 + dx2y2 : 0.014248 + dxy : 0.034798 + f0 : 0.001053 f : 0.006101 + f+1 : 0.000885 + f-1 : 0.000951 + f+2 : 0.000574 + f-2 : 0.000464 + f+3 : 0.001130 + f-3 : 0.001044 + g0 : 0.000021 g : 0.000533 + g+1 : 0.000018 + g-1 : 0.000031 + g+2 : 0.000038 + g-2 : 0.000040 + g+3 : 0.000010 + g-3 : 0.000074 + g+4 : 0.000150 + g-4 : 0.000149 + + 1 C s : 3.010128 s : 3.010128 + pz : 0.817082 p : 2.209865 + px : 0.689591 + py : 0.703191 + dz2 : 0.014618 d : 0.183331 + dxz : 0.058300 + dyz : 0.036611 + dx2y2 : 0.035838 + dxy : 0.037963 + f0 : 0.002078 f : 0.014643 + f+1 : 0.000938 + f-1 : 0.000702 + f+2 : 0.002249 + f-2 : 0.002358 + f+3 : 0.004894 + f-3 : 0.001425 + g0 : 0.000067 g : 0.001508 + g+1 : 0.000166 + g-1 : 0.000104 + g+2 : 0.000099 + g-2 : 0.000097 + g+3 : 0.000046 + g-3 : 0.000202 + g+4 : 0.000399 + g-4 : 0.000328 + + 2 N s : 3.477321 s : 3.477321 + pz : 1.556377 p : 3.789949 + px : 1.055826 + py : 1.177746 + dz2 : 0.007640 d : 0.089151 + dxz : 0.020693 + dyz : 0.006721 + dx2y2 : 0.038951 + dxy : 0.015145 + f0 : 0.001130 f : 0.006566 + f+1 : 0.001083 + f-1 : 0.000917 + f+2 : 0.000345 + f-2 : 0.000733 + f+3 : 0.001192 + f-3 : 0.001166 + g0 : 0.000024 g : 0.000598 + g+1 : 0.000044 + g-1 : 0.000018 + g+2 : 0.000040 + g-2 : 0.000046 + g+3 : 0.000010 + g-3 : 0.000083 + g+4 : 0.000171 + g-4 : 0.000162 + + 3 C s : 3.068320 s : 3.068320 + pz : 0.802697 p : 2.249146 + px : 0.738592 + py : 0.707857 + dz2 : 0.011561 d : 0.166846 + dxz : 0.024326 + dyz : 0.054722 + dx2y2 : 0.036704 + dxy : 0.039533 + f0 : 0.001813 f : 0.013162 + f+1 : 0.000730 + f-1 : 0.000913 + f+2 : 0.002060 + f-2 : 0.001604 + f+3 : 0.004400 + f-3 : 0.001641 + g0 : 0.000049 g : 0.001340 + g+1 : 0.000057 + g-1 : 0.000173 + g+2 : 0.000079 + g-2 : 0.000088 + g+3 : 0.000020 + g-3 : 0.000196 + g+4 : 0.000299 + g-4 : 0.000378 + + 4 C s : 3.333326 s : 3.333326 + pz : 1.106477 p : 2.640725 + px : 0.685669 + py : 0.848579 + dz2 : 0.007324 d : 0.071920 + dxz : 0.037882 + dyz : 0.019852 + dx2y2 : -0.003304 + dxy : 0.010166 + f0 : 0.002228 f : 0.013549 + f+1 : 0.001250 + f-1 : 0.000989 + f+2 : 0.002020 + f-2 : 0.000817 + f+3 : 0.002950 + f-3 : 0.003295 + g0 : 0.000040 g : 0.000816 + g+1 : 0.000079 + g-1 : 0.000048 + g+2 : 0.000065 + g-2 : 0.000038 + g+3 : 0.000063 + g-3 : 0.000093 + g+4 : 0.000190 + g-4 : 0.000201 + + 5 C s : 3.104891 s : 3.104891 + pz : 0.931741 p : 2.443142 + px : 0.707655 + py : 0.803747 + dz2 : 0.004894 d : 0.102757 + dxz : 0.043836 + dyz : 0.028532 + dx2y2 : -0.008823 + dxy : 0.034317 + f0 : 0.002280 f : 0.014276 + f+1 : 0.000958 + f-1 : 0.000970 + f+2 : 0.002015 + f-2 : 0.001508 + f+3 : 0.005092 + f-3 : 0.001453 + g0 : 0.000046 g : 0.001018 + g+1 : 0.000117 + g-1 : 0.000069 + g+2 : 0.000073 + g-2 : 0.000054 + g+3 : 0.000021 + g-3 : 0.000152 + g+4 : 0.000271 + g-4 : 0.000215 + + 6 N s : 3.477533 s : 3.477533 + pz : 1.421558 p : 3.545005 + px : 1.069450 + py : 1.053997 + dz2 : 0.007670 d : 0.111656 + dxz : 0.028035 + dyz : 0.022400 + dx2y2 : 0.030438 + dxy : 0.023112 + f0 : 0.001302 f : 0.009652 + f+1 : 0.001007 + f-1 : 0.001094 + f+2 : 0.001138 + f-2 : 0.000740 + f+3 : 0.001851 + f-3 : 0.002521 + g0 : 0.000037 g : 0.000696 + g+1 : 0.000050 + g-1 : 0.000053 + g+2 : 0.000054 + g-2 : 0.000043 + g+3 : 0.000095 + g-3 : 0.000016 + g+4 : 0.000166 + g-4 : 0.000181 + + 7 C s : 3.121084 s : 3.121084 + pz : 0.935708 p : 2.602668 + px : 0.944148 + py : 0.722812 + dz2 : 0.005910 d : 0.128768 + dxz : 0.013306 + dyz : 0.039207 + dx2y2 : 0.055282 + dxy : 0.015064 + f0 : 0.001749 f : 0.011107 + f+1 : 0.001215 + f-1 : 0.000326 + f+2 : 0.000673 + f-2 : 0.002218 + f+3 : 0.001511 + f-3 : 0.003414 + g0 : 0.000036 g : 0.000877 + g+1 : 0.000049 + g-1 : 0.000103 + g+2 : 0.000052 + g-2 : 0.000069 + g+3 : 0.000106 + g-3 : 0.000034 + g+4 : 0.000213 + g-4 : 0.000215 + + 8 N s : 3.621868 s : 3.621868 + pz : 1.215116 p : 3.709756 + px : 1.038307 + py : 1.456333 + dz2 : 0.008595 d : 0.072367 + dxz : 0.015357 + dyz : 0.013772 + dx2y2 : 0.012856 + dxy : 0.021786 + f0 : 0.001008 f : 0.007952 + f+1 : 0.000988 + f-1 : 0.000697 + f+2 : 0.000325 + f-2 : 0.001260 + f+3 : 0.001760 + f-3 : 0.001915 + g0 : 0.000040 g : 0.000574 + g+1 : 0.000041 + g-1 : 0.000053 + g+2 : 0.000020 + g-2 : 0.000068 + g+3 : 0.000037 + g-3 : 0.000056 + g+4 : 0.000126 + g-4 : 0.000132 + + 9 H s : 0.715205 s : 0.715205 + pz : 0.025271 p : 0.060893 + px : 0.021059 + py : 0.014563 + dz2 : 0.000447 d : 0.006522 + dxz : 0.001918 + dyz : 0.000887 + dx2y2 : 0.001858 + dxy : 0.001412 + f0 : 0.000011 f : 0.000167 + f+1 : 0.000040 + f-1 : 0.000017 + f+2 : 0.000003 + f-2 : 0.000013 + f+3 : 0.000007 + f-3 : 0.000078 + + 10 O s : 3.769808 s : 3.769808 + pz : 1.473949 p : 4.648542 + px : 1.449233 + py : 1.725360 + dz2 : 0.005414 d : 0.043950 + dxz : 0.012475 + dyz : 0.002955 + dx2y2 : 0.011101 + dxy : 0.012005 + f0 : 0.000434 f : 0.004348 + f+1 : 0.000681 + f-1 : 0.000174 + f+2 : 0.000413 + f-2 : 0.000485 + f+3 : 0.000851 + f-3 : 0.001309 + g0 : 0.000029 g : 0.000377 + g+1 : 0.000053 + g-1 : 0.000011 + g+2 : 0.000030 + g-2 : 0.000036 + g+3 : 0.000011 + g-3 : 0.000050 + g+4 : 0.000058 + g-4 : 0.000096 + + 11 O s : 3.783609 s : 3.783609 + pz : 1.456153 p : 4.643412 + px : 1.802453 + py : 1.384806 + dz2 : 0.005483 d : 0.043735 + dxz : 0.000462 + dyz : 0.014418 + dx2y2 : 0.015002 + dxy : 0.008371 + f0 : 0.000407 f : 0.004186 + f+1 : 0.000050 + f-1 : 0.000773 + f+2 : 0.000761 + f-2 : 0.000037 + f+3 : 0.000815 + f-3 : 0.001343 + g0 : 0.000026 g : 0.000360 + g+1 : 0.000000 + g-1 : 0.000062 + g+2 : 0.000056 + g-2 : 0.000008 + g+3 : 0.000002 + g-3 : 0.000049 + g+4 : 0.000097 + g-4 : 0.000059 + + 12 C s : 3.241887 s : 3.241887 + pz : 1.061974 p : 2.874639 + px : 0.978607 + py : 0.834059 + dz2 : 0.019088 d : 0.091116 + dxz : 0.008129 + dyz : 0.027731 + dx2y2 : 0.021730 + dxy : 0.014438 + f0 : 0.000756 f : 0.005718 + f+1 : 0.000565 + f-1 : 0.000674 + f+2 : 0.000661 + f-2 : 0.001211 + f+3 : 0.000658 + f-3 : 0.001193 + g0 : 0.000059 g : 0.000466 + g+1 : 0.000035 + g-1 : 0.000077 + g+2 : 0.000039 + g-2 : 0.000043 + g+3 : 0.000055 + g-3 : 0.000010 + g+4 : 0.000083 + g-4 : 0.000065 + + 13 H s : 0.854130 s : 0.854130 + pz : 0.015141 p : 0.038991 + px : 0.013755 + py : 0.010095 + dz2 : 0.000606 d : 0.005126 + dxz : 0.001642 + dyz : 0.000133 + dx2y2 : 0.001174 + dxy : 0.001570 + f0 : 0.000004 f : 0.000091 + f+1 : 0.000027 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : 0.000049 + f-3 : 0.000004 + + 14 H s : 0.832022 s : 0.832022 + pz : 0.016192 p : 0.041301 + px : 0.018215 + py : 0.006894 + dz2 : 0.000589 d : 0.004381 + dxz : 0.001156 + dyz : 0.000068 + dx2y2 : 0.001332 + dxy : 0.001237 + f0 : 0.000001 f : 0.000078 + f+1 : 0.000030 + f-1 : 0.000001 + f+2 : -0.000001 + f-2 : 0.000000 + f+3 : 0.000047 + f-3 : -0.000000 + + 15 H s : 0.816951 s : 0.816951 + pz : 0.012623 p : 0.038788 + px : 0.014615 + py : 0.011550 + dz2 : 0.001361 d : 0.005051 + dxz : 0.000587 + dyz : 0.000998 + dx2y2 : 0.001251 + dxy : 0.000853 + f0 : 0.000012 f : 0.000092 + f+1 : 0.000003 + f-1 : 0.000013 + f+2 : 0.000014 + f-2 : 0.000034 + f+3 : 0.000013 + f-3 : 0.000002 + + 16 H s : 0.817934 s : 0.817934 + pz : 0.013852 p : 0.036388 + px : 0.013663 + py : 0.008873 + dz2 : 0.001460 d : 0.004795 + dxz : 0.001367 + dyz : 0.001400 + dx2y2 : 0.000330 + dxy : 0.000238 + f0 : 0.000034 f : 0.000089 + f+1 : 0.000011 + f-1 : 0.000037 + f+2 : 0.000003 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.702227 s : 0.702227 + pz : 0.026596 p : 0.062865 + px : 0.011720 + py : 0.024548 + dz2 : 0.000542 d : 0.006351 + dxz : 0.000119 + dyz : 0.002615 + dx2y2 : 0.001258 + dxy : 0.001818 + f0 : 0.000014 f : 0.000163 + f+1 : 0.000001 + f-1 : 0.000055 + f+2 : 0.000017 + f-2 : 0.000000 + f+3 : 0.000005 + f-3 : 0.000071 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.439728 + 1 C : -0.581210 + 2 N : 0.441432 + 3 C : -0.509739 + 4 C : -0.125755 + 5 C : -0.286498 + 6 N : 0.215949 + 7 C : -0.084534 + 8 N : 0.230570 + 9 H : -0.132398 + 10 O : 0.239477 + 11 O : 0.232017 + 12 C : 0.237465 + 13 H : -0.047343 + 14 H : -0.061215 + 15 H : -0.042268 + 16 H : -0.041250 + 17 H : -0.124425 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.689893 s : 2.689893 + pz : 1.214078 p : 3.426387 + px : 1.107892 + py : 1.104417 + dz2 : 0.045322 d : 0.406124 + dxz : 0.035606 + dyz : 0.057917 + dx2y2 : 0.122932 + dxy : 0.144347 + f0 : 0.002869 f : 0.035483 + f+1 : 0.003215 + f-1 : 0.003505 + f+2 : 0.004039 + f-2 : 0.003267 + f+3 : 0.011260 + f-3 : 0.007327 + g0 : 0.000152 g : 0.002384 + g+1 : 0.000168 + g-1 : 0.000260 + g+2 : 0.000267 + g-2 : 0.000372 + g+3 : 0.000117 + g-3 : 0.000221 + g+4 : 0.000391 + g-4 : 0.000436 + + 1 C s : 2.536722 s : 2.536722 + pz : 0.739208 p : 2.599979 + px : 0.976180 + py : 0.884592 + dz2 : 0.101578 d : 1.239646 + dxz : 0.221290 + dyz : 0.163967 + dx2y2 : 0.383465 + dxy : 0.369345 + f0 : 0.010055 f : 0.190068 + f+1 : 0.015161 + f-1 : 0.009960 + f+2 : 0.025017 + f-2 : 0.026975 + f+3 : 0.066181 + f-3 : 0.036720 + g0 : 0.000952 g : 0.014795 + g+1 : 0.002326 + g-1 : 0.001267 + g+2 : 0.001613 + g-2 : 0.001631 + g+3 : 0.000470 + g-3 : 0.001093 + g+4 : 0.003051 + g-4 : 0.002391 + + 2 N s : 2.671383 s : 2.671383 + pz : 1.215475 p : 3.420245 + px : 1.105305 + py : 1.099465 + dz2 : 0.040837 d : 0.425487 + dxz : 0.084774 + dyz : 0.024130 + dx2y2 : 0.152179 + dxy : 0.123566 + f0 : 0.003399 f : 0.038851 + f+1 : 0.003787 + f-1 : 0.003207 + f+2 : 0.002701 + f-2 : 0.006065 + f+3 : 0.012399 + f-3 : 0.007294 + g0 : 0.000148 g : 0.002601 + g+1 : 0.000359 + g-1 : 0.000168 + g+2 : 0.000379 + g-2 : 0.000302 + g+3 : 0.000075 + g-3 : 0.000305 + g+4 : 0.000571 + g-4 : 0.000294 + + 3 C s : 2.550052 s : 2.550052 + pz : 0.726792 p : 2.631742 + px : 0.893045 + py : 1.011905 + dz2 : 0.090828 d : 1.151291 + dxz : 0.119216 + dyz : 0.228824 + dx2y2 : 0.291199 + dxy : 0.421223 + f0 : 0.009012 f : 0.163503 + f+1 : 0.007068 + f-1 : 0.015506 + f+2 : 0.025095 + f-2 : 0.016174 + f+3 : 0.059410 + f-3 : 0.031238 + g0 : 0.000680 g : 0.013151 + g+1 : 0.000622 + g-1 : 0.002472 + g+2 : 0.001330 + g-2 : 0.001453 + g+3 : 0.000208 + g-3 : 0.001060 + g+4 : 0.002198 + g-4 : 0.003127 + + 4 C s : 2.523698 s : 2.523698 + pz : 0.887697 p : 2.757256 + px : 0.893544 + py : 0.976014 + dz2 : 0.075786 d : 0.735683 + dxz : 0.128457 + dyz : 0.087204 + dx2y2 : 0.233851 + dxy : 0.210384 + f0 : 0.007118 f : 0.103121 + f+1 : 0.009573 + f-1 : 0.005854 + f+2 : 0.020284 + f-2 : 0.006394 + f+3 : 0.029885 + f-3 : 0.024012 + g0 : 0.000354 g : 0.005998 + g+1 : 0.000824 + g-1 : 0.000414 + g+2 : 0.000764 + g-2 : 0.000457 + g+3 : 0.000481 + g-3 : 0.000293 + g+4 : 0.001077 + g-4 : 0.001334 + + 5 C s : 2.519201 s : 2.519201 + pz : 0.789264 p : 2.666856 + px : 0.914743 + py : 0.962849 + dz2 : 0.086317 d : 0.958336 + dxz : 0.178495 + dyz : 0.132027 + dx2y2 : 0.271577 + dxy : 0.289919 + f0 : 0.007767 f : 0.134005 + f+1 : 0.011823 + f-1 : 0.006999 + f+2 : 0.019953 + f-2 : 0.017090 + f+3 : 0.047170 + f-3 : 0.023203 + g0 : 0.000479 g : 0.008101 + g+1 : 0.001264 + g-1 : 0.000685 + g+2 : 0.000897 + g-2 : 0.000868 + g+3 : 0.000228 + g-3 : 0.000584 + g+4 : 0.001720 + g-4 : 0.001373 + + 6 N s : 2.694474 s : 2.694474 + pz : 1.167841 p : 3.401051 + px : 1.114383 + py : 1.118828 + dz2 : 0.051896 d : 0.627835 + dxz : 0.109616 + dyz : 0.098434 + dx2y2 : 0.185139 + dxy : 0.182751 + f0 : 0.003597 f : 0.057381 + f+1 : 0.003652 + f-1 : 0.004352 + f+2 : 0.009835 + f-2 : 0.006531 + f+3 : 0.008084 + f-3 : 0.021331 + g0 : 0.000170 g : 0.003310 + g+1 : 0.000426 + g-1 : 0.000361 + g+2 : 0.000400 + g-2 : 0.000322 + g+3 : 0.000206 + g-3 : 0.000178 + g+4 : 0.000783 + g-4 : 0.000464 + + 7 C s : 2.544095 s : 2.544095 + pz : 0.779045 p : 2.648890 + px : 0.968118 + py : 0.901727 + dz2 : 0.069215 d : 0.767441 + dxz : 0.049000 + dyz : 0.158258 + dx2y2 : 0.295297 + dxy : 0.195671 + f0 : 0.006242 f : 0.116811 + f+1 : 0.007877 + f-1 : 0.008926 + f+2 : 0.006384 + f-2 : 0.023619 + f+3 : 0.029599 + f-3 : 0.034165 + g0 : 0.000427 g : 0.007296 + g+1 : 0.000426 + g-1 : 0.001268 + g+2 : 0.000786 + g-2 : 0.000977 + g+3 : 0.000462 + g-3 : 0.000214 + g+4 : 0.001274 + g-4 : 0.001463 + + 8 N s : 2.878865 s : 2.878865 + pz : 1.048304 p : 3.480879 + px : 1.094936 + py : 1.337640 + dz2 : 0.035634 d : 0.360138 + dxz : 0.079706 + dyz : 0.027301 + dx2y2 : 0.100902 + dxy : 0.116595 + f0 : 0.002772 f : 0.046904 + f+1 : 0.003338 + f-1 : 0.002790 + f+2 : 0.002234 + f-2 : 0.009713 + f+3 : 0.014053 + f-3 : 0.012004 + g0 : 0.000151 g : 0.002643 + g+1 : 0.000384 + g-1 : 0.000138 + g+2 : 0.000155 + g-2 : 0.000310 + g+3 : 0.000195 + g-3 : 0.000181 + g+4 : 0.000568 + g-4 : 0.000561 + + 9 H s : 0.674095 s : 0.674095 + pz : 0.102323 p : 0.332248 + px : 0.137011 + py : 0.092915 + dz2 : 0.009932 d : 0.120879 + dxz : 0.031451 + dyz : 0.013503 + dx2y2 : 0.034383 + dxy : 0.031611 + f0 : 0.000745 f : 0.005176 + f+1 : 0.000479 + f-1 : 0.000244 + f+2 : 0.000220 + f-2 : 0.001072 + f+3 : 0.001344 + f-3 : 0.001070 + + 10 O s : 3.244527 s : 3.244527 + pz : 1.343186 p : 4.350609 + px : 1.476205 + py : 1.531217 + dz2 : 0.016358 d : 0.144667 + dxz : 0.031970 + dyz : 0.007549 + dx2y2 : 0.044440 + dxy : 0.044351 + f0 : 0.001707 f : 0.018835 + f+1 : 0.002473 + f-1 : 0.000725 + f+2 : 0.001663 + f-2 : 0.001952 + f+3 : 0.005520 + f-3 : 0.004795 + g0 : 0.000114 g : 0.001885 + g+1 : 0.000216 + g-1 : 0.000050 + g+2 : 0.000135 + g-2 : 0.000154 + g+3 : 0.000080 + g-3 : 0.000224 + g+4 : 0.000496 + g-4 : 0.000415 + + 11 O s : 3.246101 s : 3.246101 + pz : 1.324406 p : 4.354256 + px : 1.560999 + py : 1.468851 + dz2 : 0.016181 d : 0.147341 + dxz : 0.000930 + dyz : 0.035121 + dx2y2 : 0.045422 + dxy : 0.049686 + f0 : 0.001617 f : 0.018487 + f+1 : 0.000383 + f-1 : 0.002681 + f+2 : 0.002828 + f-2 : 0.000194 + f+3 : 0.006193 + f-3 : 0.004591 + g0 : 0.000095 g : 0.001799 + g+1 : 0.000004 + g-1 : 0.000245 + g+2 : 0.000207 + g-2 : 0.000073 + g+3 : 0.000028 + g-3 : 0.000204 + g+4 : 0.000391 + g-4 : 0.000551 + + 12 C s : 2.490310 s : 2.490310 + pz : 0.965416 p : 2.724321 + px : 0.933412 + py : 0.825493 + dz2 : 0.095816 d : 0.477614 + dxz : 0.029998 + dyz : 0.135318 + dx2y2 : 0.128171 + dxy : 0.088312 + f0 : 0.008431 f : 0.067793 + f+1 : 0.006518 + f-1 : 0.008906 + f+2 : 0.006997 + f-2 : 0.012112 + f+3 : 0.014612 + f-3 : 0.010217 + g0 : 0.000175 g : 0.002498 + g+1 : 0.000130 + g-1 : 0.000349 + g+2 : 0.000205 + g-2 : 0.000279 + g+3 : 0.000405 + g-3 : 0.000089 + g+4 : 0.000502 + g-4 : 0.000365 + + 13 H s : 0.756383 s : 0.756383 + pz : 0.066454 p : 0.226739 + px : 0.110900 + py : 0.049385 + dz2 : 0.006401 d : 0.062587 + dxz : 0.021789 + dyz : 0.000706 + dx2y2 : 0.014561 + dxy : 0.019130 + f0 : 0.000184 f : 0.001635 + f+1 : 0.000281 + f-1 : 0.000031 + f+2 : 0.000330 + f-2 : 0.000037 + f+3 : 0.000321 + f-3 : 0.000451 + + 14 H s : 0.782946 s : 0.782946 + pz : 0.065024 p : 0.216473 + px : 0.113141 + py : 0.038308 + dz2 : 0.005723 d : 0.060125 + dxz : 0.019577 + dyz : 0.000604 + dx2y2 : 0.017045 + dxy : 0.017175 + f0 : 0.000201 f : 0.001671 + f+1 : 0.000224 + f-1 : 0.000028 + f+2 : 0.000348 + f-2 : 0.000042 + f+3 : 0.000397 + f-3 : 0.000430 + + 15 H s : 0.746477 s : 0.746477 + pz : 0.085215 p : 0.231297 + px : 0.071803 + py : 0.074278 + dz2 : 0.017449 d : 0.062858 + dxz : 0.008247 + dyz : 0.013462 + dx2y2 : 0.012364 + dxy : 0.011337 + f0 : 0.000238 f : 0.001636 + f+1 : 0.000103 + f-1 : 0.000366 + f+2 : 0.000288 + f-2 : 0.000278 + f+3 : 0.000134 + f-3 : 0.000230 + + 16 H s : 0.752774 s : 0.752774 + pz : 0.110332 p : 0.224857 + px : 0.059886 + py : 0.054640 + dz2 : 0.021062 d : 0.062008 + dxz : 0.017849 + dyz : 0.017440 + dx2y2 : 0.003036 + dxy : 0.002622 + f0 : 0.000531 f : 0.001610 + f+1 : 0.000332 + f-1 : 0.000425 + f+2 : 0.000163 + f-2 : 0.000138 + f+3 : 0.000005 + f-3 : 0.000017 + + 17 H s : 0.672860 s : 0.672860 + pz : 0.106748 p : 0.327566 + px : 0.059636 + py : 0.161183 + dz2 : 0.010358 d : 0.118798 + dxz : 0.000810 + dyz : 0.044568 + dx2y2 : 0.030075 + dxy : 0.032986 + f0 : 0.000733 f : 0.005201 + f+1 : 0.000083 + f-1 : 0.000702 + f+2 : 0.001261 + f-2 : 0.000079 + f+3 : 0.001289 + f-3 : 0.001055 + + + + ***************************** + * 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 7.3634 7.0000 -0.3634 3.1196 3.1196 -0.0000 + 1 C 5.4195 6.0000 0.5805 4.1182 4.1182 0.0000 + 2 N 7.3636 7.0000 -0.3636 3.1855 3.1855 0.0000 + 3 C 5.4988 6.0000 0.5012 4.0130 4.0130 -0.0000 + 4 C 6.0603 6.0000 -0.0603 3.5162 3.5162 -0.0000 + 5 C 5.6661 6.0000 0.3339 3.8314 3.8314 0.0000 + 6 N 7.1445 7.0000 -0.1445 3.3497 3.3497 -0.0000 + 7 C 5.8645 6.0000 0.1355 4.0275 4.0275 -0.0000 + 8 N 7.4125 7.0000 -0.4125 2.9641 2.9641 -0.0000 + 9 H 0.7828 1.0000 0.2172 1.0368 1.0368 0.0000 + 10 O 8.4670 8.0000 -0.4670 2.0719 2.0719 -0.0000 + 11 O 8.4753 8.0000 -0.4753 2.0755 2.0755 0.0000 + 12 C 6.2138 6.0000 -0.2138 3.9200 3.9200 -0.0000 + 13 H 0.8983 1.0000 0.1017 1.0049 1.0049 -0.0000 + 14 H 0.8778 1.0000 0.1222 1.0265 1.0265 -0.0000 + 15 H 0.8609 1.0000 0.1391 0.9939 0.9939 -0.0000 + 16 H 0.8592 1.0000 0.1408 0.9853 0.9853 -0.0000 + 17 H 0.7716 1.0000 0.2284 1.0293 1.0293 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0657 B( 0-N , 3-C ) : 1.0151 B( 0-N , 9-H ) : 0.9590 +B( 1-C , 2-N ) : 1.1084 B( 1-C , 10-O ) : 1.8975 B( 2-N , 5-C ) : 1.0482 +B( 2-N , 17-H ) : 0.9557 B( 3-C , 4-C ) : 1.1074 B( 3-C , 11-O ) : 1.8761 +B( 4-C , 5-C ) : 1.3466 B( 4-C , 6-N ) : 0.9970 B( 5-C , 8-N ) : 1.3358 +B( 6-N , 7-C ) : 1.3015 B( 6-N , 12-C ) : 0.9883 B( 7-C , 8-N ) : 1.5172 +B( 7-C , 14-H ) : 0.9987 B( 12-C , 13-H ) : 0.9776 B( 12-C , 15-H ) : 0.9541 +B( 12-C , 16-H ) : 0.9571 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 15 min 21 sec + +Total time .... 921.245 sec +Sum of individual times .... 887.957 sec ( 96.4%) + +SCF preparation .... 0.933 sec ( 0.1%) +Fock matrix formation .... 870.412 sec ( 94.5%) + Startup .... 1.296 sec ( 0.1% of F) + Split-RI-J .... 588.655 sec ( 67.6% of F) + XC integration .... 311.501 sec ( 35.8% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 22.442 sec ( 7.2% of XC) + Density eval. .... 126.460 sec ( 40.6% of XC) + XC-Functional eval. .... 2.402 sec ( 0.8% of XC) + XC-Potential eval. .... 158.977 sec ( 51.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.941 sec ( 0.1%) +Total Energy calculation .... 0.228 sec ( 0.0%) +Population analysis .... 0.386 sec ( 0.0%) +Orbital Transformation .... 1.564 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 7.248 sec ( 0.8%) +SOSCF solution .... 6.246 sec ( 0.7%) +Finished LeanSCF after 921.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 402.1 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 ... ( -0.5815, 0.2538, -0.0162) +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 ( 0.7 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (343.0 sec) + DFT XC-terms ... done (420.2 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 ( 10.3 sec) + Calculating the xc-kernel ... done ( 0.3 sec) + Building VXC[dS/dB_ij] ... done ( 96.1 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (872.0 sec) + + +Property integrals calculated in 872.2 sec + +Maximum memory used throughout the entire PROPINT-calculation: 514.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -602.126390604399 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 ... -0.581498 0.253763 -0.016180 +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 = 1.4210e-01 ( 18.9 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.0198e-03 ( 16.5 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.3377e-05 ( 19.0 sec 3/ 3 done) + +CP-SCF equations solved in 54.7 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 276.7 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 ... -0.581498 0.253763 -0.016180 + +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 : -602.1263906043990346 Eh +Basis : AO + X Y Z +Electronic contribution: 5.672238801 -3.657825580 -1.113747178 +Nuclear contribution : -7.422179853 3.921655873 1.369549638 + ----------------------------------------- +Total Dipole Moment : -1.749941052 0.263830292 0.255802460 + ----------------------------------------- +Magnitude (a.u.) : 1.788109338 +Magnitude (Debye) : 4.545012740 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.056694 0.028411 0.018997 +Rotational constants in MHz : 1699.635833 851.728308 569.513065 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.758090 -0.325626 0.020575 +x,y,z [Debye]: 4.468709 -0.827676 0.052296 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 30.9 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 329.332 -2.900 -3.729 + -4.670 335.056 3.554 + -4.514 3.185 302.825 + +Paramagnetic contribution to the shielding tensor (ppm): + -275.776 -40.270 6.307 + -48.237 -269.428 -0.870 + 4.067 -2.181 -197.935 + +Total shielding tensor (ppm): + 53.556 -43.170 2.578 + -52.907 65.628 2.684 + -0.447 1.004 104.890 + + + Diagonalized sT*s matrix: + + sDSO 328.297 302.116 336.801 iso= 322.404 + sPSO -316.985 -197.328 -228.827 iso= -247.713 + --------------- --------------- --------------- + Total 11.311 104.788 107.974 iso= 74.691 + + Orientation: + X 0.7222438 -0.1520542 -0.6747173 + Y 0.6915986 0.1482854 0.7068966 + Z -0.0074359 -0.9771852 0.2122586 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.623 -1.402 -5.855 + -2.244 254.631 4.252 + -5.915 4.150 215.881 + +Paramagnetic contribution to the shielding tensor (ppm): + -211.206 -48.350 3.477 + -39.652 -291.016 -9.435 + 3.663 -8.693 -145.125 + +Total shielding tensor (ppm): + 51.417 -49.752 -2.378 + -41.896 -36.385 -5.182 + -2.252 -4.543 70.756 + + + Diagonalized sT*s matrix: + + sDSO 255.745 215.512 261.878 iso= 244.378 + sPSO -304.503 -144.950 -197.893 iso= -215.782 + --------------- --------------- --------------- + Total -48.758 70.561 63.984 iso= 28.596 + + Orientation: + X -0.6025088 -0.2057950 0.7711235 + Y -0.7977097 0.1859594 -0.5736534 + Z -0.0253427 -0.9607640 -0.2762069 + + -------------- + Nucleus 2N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 340.330 -1.707 -3.665 + -2.839 326.443 2.085 + -3.964 2.188 311.431 + +Paramagnetic contribution to the shielding tensor (ppm): + -212.074 35.593 8.553 + 30.384 -259.601 -12.737 + 7.747 -14.188 -171.038 + +Total shielding tensor (ppm): + 128.257 33.885 4.888 + 27.545 66.842 -10.653 + 3.783 -12.001 140.393 + + + Diagonalized sT*s matrix: + + sDSO 330.893 333.419 313.892 iso= 326.068 + sPSO -278.422 -192.549 -171.741 iso= -214.237 + --------------- --------------- --------------- + Total 52.471 140.870 142.151 iso= 111.831 + + Orientation: + X -0.3940259 -0.8946267 -0.2106815 + Y 0.9085968 -0.3445975 -0.2360177 + Z 0.1385474 -0.2844217 0.9486353 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 254.434 1.866 -3.475 + 0.047 264.747 3.773 + -4.225 3.198 222.642 + +Paramagnetic contribution to the shielding tensor (ppm): + -316.750 9.184 21.576 + 15.026 -211.978 -7.642 + 22.677 -6.878 -145.191 + +Total shielding tensor (ppm): + -62.316 11.049 18.100 + 15.073 52.770 -3.869 + 18.451 -3.679 77.451 + + + Diagonalized sT*s matrix: + + sDSO 264.970 254.969 221.885 iso= 247.275 + sPSO -213.952 -318.049 -141.918 iso= -224.640 + --------------- --------------- --------------- + Total 51.018 -63.080 79.967 iso= 22.635 + + Orientation: + X -0.0383414 0.9917975 0.1219328 + Y 0.9955399 0.0484390 -0.0809572 + Z 0.0861994 -0.1182850 0.9892312 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.939 2.231 -2.563 + 4.173 262.630 2.337 + -4.113 1.337 244.202 + +Paramagnetic contribution to the shielding tensor (ppm): + -239.706 -6.783 13.994 + -4.614 -222.145 -10.648 + 13.709 -8.277 -116.079 + +Total shielding tensor (ppm): + 29.233 -4.552 11.431 + -0.441 40.485 -8.311 + 9.596 -6.941 128.123 + + + Diagonalized sT*s matrix: + + sDSO 269.914 262.297 243.560 iso= 258.590 + sPSO -242.008 -222.273 -113.648 iso= -192.643 + --------------- --------------- --------------- + Total 27.906 40.024 129.912 iso= 65.947 + + Orientation: + X 0.9899800 -0.1009996 0.0986848 + Y 0.1095020 0.9903531 -0.0849120 + Z -0.0891567 0.0948674 0.9914894 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.372 -0.545 -3.136 + -1.991 255.380 1.675 + -3.520 1.374 238.842 + +Paramagnetic contribution to the shielding tensor (ppm): + -296.043 28.401 20.875 + 1.158 -247.188 -10.760 + 17.149 -12.689 -141.002 + +Total shielding tensor (ppm): + -28.671 27.856 17.739 + -0.834 8.192 -9.085 + 13.629 -11.315 97.840 + + + Diagonalized sT*s matrix: + + sDSO 260.080 263.162 238.352 iso= 253.865 + sPSO -256.719 -289.687 -137.827 iso= -228.078 + --------------- --------------- --------------- + Total 3.361 -26.525 100.525 iso= 25.787 + + Orientation: + X 0.7040879 -0.7030920 0.0996089 + Y 0.7100444 0.6990078 -0.0850010 + Z -0.0098638 0.1305749 0.9913894 + + -------------- + Nucleus 6N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 328.561 -2.694 -3.063 + 3.837 334.711 3.218 + -4.866 7.367 307.242 + +Paramagnetic contribution to the shielding tensor (ppm): + -295.418 57.181 25.229 + 60.398 -307.504 -26.049 + 24.148 -25.603 -150.400 + +Total shielding tensor (ppm): + 33.142 54.487 22.165 + 64.235 27.207 -22.831 + 19.282 -18.236 156.842 + + + Diagonalized sT*s matrix: + + sDSO 333.048 331.509 305.957 iso= 323.505 + sPSO -365.754 -242.844 -144.724 iso= -251.107 + --------------- --------------- --------------- + Total -32.707 88.665 161.233 iso= 72.397 + + Orientation: + X -0.6186161 0.7796418 0.0973280 + Y 0.7749058 0.6258801 -0.0882904 + Z 0.1297505 -0.0208022 0.9913284 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 260.831 -2.093 -2.226 + 2.561 268.724 1.580 + -0.979 1.970 245.699 + +Paramagnetic contribution to the shielding tensor (ppm): + -278.075 -28.777 11.469 + -18.515 -230.892 -6.081 + 13.320 -7.058 -156.643 + +Total shielding tensor (ppm): + -17.244 -30.870 9.244 + -15.954 37.832 -4.501 + 12.341 -5.088 89.056 + + + Diagonalized sT*s matrix: + + sDSO 260.985 268.719 245.549 iso= 258.418 + sPSO -279.472 -231.764 -154.372 iso= -221.870 + --------------- --------------- --------------- + Total -18.487 36.954 91.177 iso= 36.548 + + Orientation: + X 0.9910385 0.0143536 0.1328033 + Y 0.0062822 0.9881013 -0.1536762 + Z -0.1334289 0.1531333 0.9791562 + + -------------- + Nucleus 8N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 351.030 -3.627 -1.555 + -6.793 324.180 -1.108 + -1.855 -0.538 338.445 + +Paramagnetic contribution to the shielding tensor (ppm): + -528.295 11.479 46.089 + 31.140 -372.723 -28.364 + 48.486 -28.576 -133.508 + +Total shielding tensor (ppm): + -177.264 7.852 44.534 + 24.347 -48.543 -29.472 + 46.631 -29.114 204.937 + + + Diagonalized sT*s matrix: + + sDSO 323.269 352.019 338.367 iso= 337.885 + sPSO -372.027 -537.219 -125.279 iso= -344.842 + --------------- --------------- --------------- + Total -48.758 -185.200 213.088 iso= -6.957 + + Orientation: + X -0.1193656 0.9854362 -0.1211090 + Y -0.9883160 -0.1062885 0.1092441 + Z -0.0947806 -0.1327339 -0.9866095 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 38.897 7.494 -1.254 + 6.870 33.328 -0.064 + -1.331 0.033 24.526 + +Paramagnetic contribution to the shielding tensor (ppm): + -12.380 -6.467 0.696 + -6.687 -8.313 0.399 + 0.677 0.103 -3.399 + +Total shielding tensor (ppm): + 26.517 1.028 -0.558 + 0.183 25.015 0.335 + -0.655 0.136 21.127 + + + Diagonalized sT*s matrix: + + sDSO 24.348 29.624 42.779 iso= 32.250 + sPSO -3.311 -4.776 -16.005 iso= -8.031 + --------------- --------------- --------------- + Total 21.037 24.848 26.774 iso= 24.220 + + Orientation: + X 0.1177796 -0.3114185 -0.9429456 + Y -0.0775835 0.9437667 -0.3213803 + Z 0.9900044 0.1110091 0.0869955 + + -------------- + Nucleus 10O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 417.684 -9.216 -6.711 + -9.872 400.202 4.113 + -6.175 3.703 374.135 + +Paramagnetic contribution to the shielding tensor (ppm): + -548.000 16.291 54.436 + 32.908 -503.757 -42.395 + 53.767 -40.363 -112.861 + +Total shielding tensor (ppm): + -130.316 7.074 47.724 + 23.036 -103.555 -38.282 + 47.592 -36.660 261.274 + + + Diagonalized sT*s matrix: + + sDSO 396.045 423.014 372.963 iso= 397.340 + sPSO -493.370 -568.623 -102.625 iso= -388.206 + --------------- --------------- --------------- + Total -97.325 -145.609 270.338 iso= 9.134 + + Orientation: + X 0.4243679 -0.8990305 0.1079636 + Y 0.9045989 0.4156381 -0.0945819 + Z 0.0401582 0.1378013 0.9896454 + + -------------- + Nucleus 11O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 396.379 1.859 -0.742 + 1.645 424.135 2.954 + -1.799 2.694 384.593 + +Paramagnetic contribution to the shielding tensor (ppm): + -535.282 45.382 61.526 + 12.589 -738.070 -54.277 + 57.114 -62.084 -74.206 + +Total shielding tensor (ppm): + -138.904 47.241 60.784 + 14.234 -313.935 -51.324 + 55.315 -59.390 310.387 + + + Diagonalized sT*s matrix: + + sDSO 397.756 387.987 419.364 iso= 401.703 + sPSO -536.494 -131.342 -679.723 iso= -449.186 + --------------- --------------- --------------- + Total -138.738 256.645 -260.359 iso= -47.484 + + Orientation: + X -0.9815091 0.0546590 0.1834457 + Y -0.1660096 0.2340325 -0.9579507 + Z 0.0952929 0.9706911 0.2206311 + + -------------- + Nucleus 12C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.271 -9.284 -2.489 + -7.185 251.210 3.612 + -3.634 5.089 231.978 + +Paramagnetic contribution to the shielding tensor (ppm): + -114.283 -13.080 -0.914 + -13.645 -86.835 1.971 + 1.318 4.209 -101.220 + +Total shielding tensor (ppm): + 133.988 -22.364 -3.403 + -20.830 164.375 5.583 + -2.316 9.298 130.758 + + + Diagonalized sT*s matrix: + + sDSO 242.039 231.119 258.301 iso= 243.820 + sPSO -119.377 -101.604 -81.356 iso= -100.779 + --------------- --------------- --------------- + Total 122.662 129.515 176.945 iso= 143.041 + + Orientation: + X 0.8722799 -0.1937289 -0.4489955 + Y 0.4707606 0.0841995 0.8782340 + Z -0.1323341 -0.9774352 0.1646455 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 39.640 -5.746 0.555 + -2.341 22.550 0.480 + 1.627 0.148 15.825 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.747 4.639 -0.147 + -0.680 5.306 0.105 + -0.953 0.389 7.395 + +Total shielding tensor (ppm): + 31.893 -1.107 0.408 + -3.021 27.856 0.585 + 0.674 0.538 23.220 + + + Diagonalized sT*s matrix: + + sDSO 15.782 22.119 40.115 iso= 26.005 + sPSO 7.295 5.005 -7.347 iso= 1.651 + --------------- --------------- --------------- + Total 23.077 27.124 32.768 iso= 27.656 + + Orientation: + X -0.0916286 0.3588279 -0.9288954 + Y -0.1582776 0.9157128 0.3693484 + Z 0.9831340 0.1808662 -0.0271110 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.368 1.625 -2.929 + 4.967 26.069 -0.548 + -2.510 0.237 18.355 + +Paramagnetic contribution to the shielding tensor (ppm): + -18.058 -0.197 2.534 + -4.377 0.231 1.095 + 2.197 0.328 2.192 + +Total shielding tensor (ppm): + 25.309 1.428 -0.395 + 0.590 26.299 0.546 + -0.313 0.565 20.547 + + + Diagonalized sT*s matrix: + + sDSO 18.125 36.333 33.334 iso= 29.264 + sPSO 2.327 -11.570 -6.392 iso= -5.212 + --------------- --------------- --------------- + Total 20.451 24.763 26.941 iso= 24.052 + + Orientation: + X 0.0968145 -0.8538904 -0.5113688 + Y -0.1092316 0.5015634 -0.8581973 + Z 0.9892903 0.1389436 -0.0447132 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 24.903 1.674 -1.701 + -2.844 35.679 -6.028 + 0.366 -6.611 26.289 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.606 -2.739 0.701 + 3.454 -5.098 2.988 + -1.739 3.159 -3.211 + +Total shielding tensor (ppm): + 26.509 -1.065 -1.001 + 0.609 30.581 -3.040 + -1.373 -3.451 23.078 + + + Diagonalized sT*s matrix: + + sDSO 23.052 25.221 38.598 iso= 28.957 + sPSO -1.471 1.569 -6.800 iso= -2.234 + --------------- --------------- --------------- + Total 21.581 26.790 31.797 iso= 26.723 + + Orientation: + X 0.2364487 0.9701698 0.0535038 + Y 0.3276681 -0.1314563 0.9356029 + Z 0.9147271 -0.2036906 -0.3489763 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 21.800 -1.257 -0.215 + -3.439 27.474 7.474 + -5.796 9.464 34.121 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.635 0.025 -0.721 + 2.741 0.520 -3.262 + 5.083 -4.316 -5.027 + +Total shielding tensor (ppm): + 25.434 -1.232 -0.936 + -0.698 27.994 4.212 + -0.714 5.148 29.094 + + + Diagonalized sT*s matrix: + + sDSO 22.016 21.107 40.272 iso= 27.798 + sPSO 1.796 4.151 -6.819 iso= -0.291 + --------------- --------------- --------------- + Total 23.812 25.258 33.453 iso= 27.507 + + Orientation: + X 0.1192028 0.9813770 -0.1506314 + Y 0.7464750 0.0114487 0.6653150 + Z -0.6546494 0.1917500 0.7312087 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.721 -1.707 -0.879 + -1.639 43.502 2.491 + -0.774 2.333 23.392 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.458 2.133 0.363 + 1.159 -14.948 -1.561 + 0.139 -1.491 -3.860 + +Total shielding tensor (ppm): + 24.263 0.427 -0.516 + -0.480 28.554 0.931 + -0.634 0.842 19.532 + + + Diagonalized sT*s matrix: + + sDSO 23.040 28.711 43.865 iso= 31.872 + sPSO -3.660 -4.382 -15.223 iso= -7.755 + --------------- --------------- --------------- + Total 19.379 24.328 28.642 iso= 24.117 + + Orientation: + X 0.1155594 -0.9929177 0.0275781 + Y -0.0950433 -0.0386896 -0.9947210 + Z 0.9887430 0.1123282 -0.0988411 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 N 74.691 49.924 + 1 C 28.596 53.083 + 2 N 111.831 45.481 + 3 C 22.635 85.998 + 4 C 65.947 95.947 + 5 C 25.787 112.107 + 6 N 72.397 133.254 + 7 C 36.548 81.943 + 8 N -6.957 330.066 + 9 H 24.220 3.832 + 10 O 9.134 391.805 + 11 O -47.484 -319.312 + 12 C 143.041 50.856 + 13 H 27.656 7.668 + 14 H 24.052 4.334 + 15 H 26.723 7.611 + 16 H 27.507 8.918 + 17 H 24.117 6.788 + + +NMR shielding tensor and spin rotation calculation done in 31.0 sec + +Maximum memory used throughout the entire PROP-calculation: 237.9 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 ... 1907.842 sec (= 31.797 min) +Startup calculation ... 11.135 sec (= 0.186 min) 0.6 % +SCF iterations ... 934.396 sec (= 15.573 min) 49.0 % +Property integrals ... 872.500 sec (= 14.542 min) 45.7 % +SCF Response ... 57.372 sec (= 0.956 min) 3.0 % +Property calculations ... 32.438 sec (= 0.541 min) 1.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 31 minutes 48 seconds 206 msec diff --git a/Kaffee/7-methylxanthine/orca_opt.out b/Kaffee/7-methylxanthine/orca_opt.out new file mode 100644 index 0000000..b53c50a --- /dev/null +++ b/Kaffee/7-methylxanthine/orca_opt.out @@ -0,0 +1,7125 @@ + + ***************** + * 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 10:26:04 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 7495 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/7-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(H 9,N 0) 1.0300 0.402056 + 12. B(O 10,C 1) 1.2235 1.031616 + 13. B(O 11,C 3) 1.2221 1.036862 + 14. B(C 12,N 6) 1.3889 0.561867 + 15. B(H 13,C 12) 1.0781 0.376229 + 16. B(H 14,C 7) 1.0944 0.354323 + 17. B(H 15,C 12) 1.1757 0.262846 + 18. B(H 16,C 12) 1.1312 0.309504 + 19. B(H 17,N 2) 1.0300 0.402056 + 20. A(C 1,N 0,C 3) 121.8642 0.385312 + 21. A(C 1,N 0,H 9) 119.0679 0.336425 + 22. A(C 3,N 0,H 9) 119.0679 0.337197 + 23. A(N 2,C 1,O 10) 119.6768 0.445176 + 24. A(N 0,C 1,O 10) 120.0642 0.444312 + 25. A(N 0,C 1,N 2) 120.0932 0.385109 + 26. A(C 1,N 2,H 17) 122.2702 0.337027 + 27. A(C 5,N 2,H 17) 122.2702 0.343091 + 28. A(C 1,N 2,C 5) 115.4596 0.393086 + 29. A(N 0,C 3,C 4) 113.8560 0.393502 + 30. A(C 4,C 3,O 11) 126.1818 0.454552 + 31. A(N 0,C 3,O 11) 119.9556 0.445830 + 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 7,N 6,C 12) 123.2854 0.413829 + 39. A(C 4,N 6,C 12) 128.5435 0.407581 + 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 12,H 16) 100.7287 0.270626 + 46. A(H 13,C 12,H 16) 107.7018 0.285983 + 47. A(N 6,C 12,H 16) 113.9779 0.336346 + 48. A(H 13,C 12,H 15) 104.8249 0.278831 + 49. A(N 6,C 12,H 15) 110.9315 0.327365 + 50. A(N 6,C 12,H 13) 117.0721 0.347520 + 51. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 + 52. D(N 2,C 1,N 0,H 9) -160.8930 0.016390 + 53. D(O 10,C 1,N 0,H 9) 14.4119 0.016390 + 54. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 + 55. D(H 17,N 2,C 1,N 0) 160.4893 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(H 17,N 2,C 1,O 10) -14.8338 0.016749 + 59. D(O 11,C 3,N 0,H 9) -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 9) 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,H 17) 8.5334 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,H 17) -167.9610 0.020844 + 74. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 + 75. D(C 12,N 6,C 4,C 5) 178.1918 0.021195 + 76. D(C 12,N 6,C 4,C 3) -1.7246 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,C 12) -178.2760 0.025377 + 81. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 + 82. D(H 14,C 7,N 6,C 12) 2.0071 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 12,N 6,C 4) -69.2627 0.027401 + 88. D(H 15,C 12,N 6,C 7) -138.8985 0.027401 + 89. D(H 15,C 12,N 6,C 4) 43.5833 0.027401 + 90. D(H 13,C 12,N 6,C 7) -18.6900 0.027401 + 91. D(H 13,C 12,N 6,C 4) 163.7918 0.027401 + ----------------------------------------------------------------- + +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 + H 2.413454 1.275435 -0.426803 + O 2.813600 -1.255800 -0.169300 + O 0.284900 2.574400 0.159100 + C -2.828696 1.909651 0.509904 + H -3.897300 1.934400 0.369500 + H -3.927100 -0.678700 0.376200 + H -2.412300 2.747800 -0.201700 + H -2.604200 2.362100 1.522100 + H 0.590022 -2.555035 -0.636213 + +---------------------------- +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 H 1.0000 0 1.008 4.560766 2.410223 -0.806542 + 10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931 + 11 O 8.0000 0 15.999 0.538383 4.864911 0.300655 + 12 C 6.0000 0 12.011 -5.345460 3.608717 0.963580 + 13 H 1.0000 0 1.008 -7.364830 3.655486 0.698254 + 14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915 + 15 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158 + 16 H 1.0000 0 1.008 -4.921225 4.463722 2.876352 + 17 H 1.0000 0 1.008 1.114980 -4.828316 -1.202269 + +-------------------------------- +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 + H 1 2 3 1.029999971397 119.06790976 199.10701699 + O 2 1 3 1.223498348998 120.06417376 175.30490446 + O 4 1 2 1.222117625272 119.95556043 171.54853194 + C 7 5 4 1.388898205060 128.54346801 358.27540773 + H 13 7 5 1.078073002339 117.07208995 163.79178067 + H 8 7 5 1.094402599595 126.45793862 179.96476547 + H 13 7 5 1.175695553539 110.93145180 43.58330574 + H 13 7 5 1.131215543681 113.97791739 290.73731060 + H 3 2 1 1.029999971352 122.27021434 160.48929647 + +--------------------------- +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 + H 1 2 3 1.946417863886 119.06790976 199.10701699 + O 2 1 3 2.312076804910 120.06417376 175.30490446 + O 4 1 2 2.309467615202 119.95556043 171.54853194 + C 7 5 4 2.624637235457 128.54346801 358.27540773 + H 13 7 5 2.037262726795 117.07208995 163.79178067 + H 8 7 5 2.068121193486 126.45793862 179.96476547 + H 13 7 5 2.221742613058 110.93145180 43.58330574 + H 13 7 5 2.137687575992 113.97791739 290.73731060 + H 3 2 1 1.946417863802 122.27021434 160.48929647 + +--------------------- +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 H : 4s1p contracted to 2s1p pattern {31/1} + Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +--------------------------------- +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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +------------------------------------------------------------------------------ + 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 ... 3626 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9509 + la=0 lb=0: 1032 shell pairs + la=1 lb=0: 1294 shell pairs + la=1 lb=1: 426 shell pairs + la=2 lb=0: 486 shell pairs + la=2 lb=1: 321 shell pairs + la=2 lb=2: 67 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.05 + MB left = 4087.95 + 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= 687.908937734759 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.804e-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 ... 91593 +Total number of batches ... 1439 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5088 +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: 38.1 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 .... 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 .... 687.9089377348 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 ( 0.3 sec) + promolecular density results + # of electrons = 85.997522375 + EX = -74.889401339 + EC = -2.914469397 + EX+EC = -77.803870736 +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 -600.3135956403351656 0.00e+00 5.95e-03 1.81e-01 2.69e-01 0.700 1.3 + 2 -600.4813605741229594 -1.68e-01 3.00e-03 8.59e-02 7.11e-02 0.700 1.2 + ***Turning on AO-DIIS*** + 3 -600.5209107941860793 -3.96e-02 8.62e-04 1.57e-02 3.31e-02 0.700 1.4 + 4 -600.5538355465217819 -3.29e-02 1.45e-03 2.97e-02 3.52e-02 0.000 1.5 + 5 -600.6331117054743345 -7.93e-02 4.57e-04 8.66e-03 1.13e-02 0.000 1.2 + 6 -600.6341411909648969 -1.03e-03 1.66e-04 4.72e-03 4.28e-03 0.000 1.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -600.6342590108714603 -1.18e-04 6.82e-05 1.62e-03 1.70e-03 1.1 + *** Restarting incremental Fock matrix formation *** + 8 -600.6342773899758640 -1.84e-05 6.12e-05 1.35e-03 2.44e-04 1.3 + 9 -600.6342757253745503 1.66e-06 3.12e-05 9.06e-04 3.72e-04 1.0 + 10 -600.6342794118717165 -3.69e-06 3.22e-05 7.33e-04 2.00e-04 1.1 + 11 -600.6342784513343531 9.61e-07 1.76e-05 5.16e-04 2.33e-04 1.1 + 12 -600.6342803392700489 -1.89e-06 1.44e-05 3.43e-04 4.96e-05 1.2 + 13 -600.6342801742235906 1.65e-07 8.81e-06 2.64e-04 6.29e-05 1.3 + 14 -600.6342804554593613 -2.81e-07 7.23e-06 1.81e-04 3.40e-05 1.3 + 15 -600.6342803894664257 6.60e-08 4.55e-06 9.48e-05 3.63e-05 1.3 + 16 -600.6342804898248460 -1.00e-07 1.65e-06 4.55e-05 8.63e-06 1.2 + 17 -600.6342804800136719 9.81e-09 1.13e-06 3.32e-05 1.97e-05 1.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.63428048904291 Eh -16344.08969 eV + +Components: +Nuclear Repulsion : 687.90893773475852 Eh 18718.95385 eV +Electronic Energy : -1288.54321822380143 Eh -35063.04354 eV +One Electron Energy: -2182.21920770401812 Eh -59381.20352 eV +Two Electron Energy: 893.67598948021657 Eh 24318.15999 eV + +Virial components: +Potential Energy : -1195.29247083679184 Eh -32525.56170 eV +Kinetic Energy : 594.65819034774893 Eh 16181.47201 eV +Virial Ratio : 2.01004962218346 + +DFT components: +N(Alpha) : 43.000013325152 electrons +N(Beta) : 43.000013325152 electrons +N(Total) : 86.000026650304 electrons +E(X) : -75.827744820619 Eh +E(C) : -2.935536978812 Eh +E(XC) : -78.763281799431 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.8112e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3238e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1329e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6962e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9665e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.5770e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.739138 -509.9179 + 1 2.0000 -18.738318 -509.8956 + 2 2.0000 -14.086717 -383.3191 + 3 2.0000 -14.061976 -382.6458 + 4 2.0000 -14.052585 -382.3903 + 5 2.0000 -13.999196 -380.9375 + 6 2.0000 -10.041396 -273.2403 + 7 2.0000 -10.013859 -272.4910 + 8 2.0000 -9.981895 -271.6212 + 9 2.0000 -9.978720 -271.5348 + 10 2.0000 -9.956977 -270.9431 + 11 2.0000 -9.949542 -270.7408 + 12 2.0000 -0.966912 -26.3110 + 13 2.0000 -0.949009 -25.8238 + 14 2.0000 -0.940080 -25.5809 + 15 2.0000 -0.867288 -23.6001 + 16 2.0000 -0.828615 -22.5478 + 17 2.0000 -0.809918 -22.0390 + 18 2.0000 -0.709592 -19.3090 + 19 2.0000 -0.654864 -17.8198 + 20 2.0000 -0.604547 -16.4506 + 21 2.0000 -0.584741 -15.9116 + 22 2.0000 -0.571352 -15.5473 + 23 2.0000 -0.519169 -14.1273 + 24 2.0000 -0.514205 -13.9922 + 25 2.0000 -0.487177 -13.2568 + 26 2.0000 -0.453649 -12.3444 + 27 2.0000 -0.444650 -12.0995 + 28 2.0000 -0.431888 -11.7523 + 29 2.0000 -0.415158 -11.2970 + 30 2.0000 -0.407331 -11.0840 + 31 2.0000 -0.378844 -10.3089 + 32 2.0000 -0.373809 -10.1719 + 33 2.0000 -0.366054 -9.9608 + 34 2.0000 -0.358980 -9.7683 + 35 2.0000 -0.354648 -9.6505 + 36 2.0000 -0.293255 -7.9799 + 37 2.0000 -0.253658 -6.9024 + 38 2.0000 -0.248067 -6.7502 + 39 2.0000 -0.245309 -6.6752 + 40 2.0000 -0.238649 -6.4940 + 41 2.0000 -0.216308 -5.8860 + 42 2.0000 -0.203790 -5.5454 + 43 0.0000 -0.074325 -2.0225 + 44 0.0000 -0.032926 -0.8960 + 45 0.0000 -0.013952 -0.3796 + 46 0.0000 0.023672 0.6441 + 47 0.0000 0.034597 0.9414 + 48 0.0000 0.046536 1.2663 + 49 0.0000 0.053548 1.4571 + 50 0.0000 0.063802 1.7361 + 51 0.0000 0.077293 2.1032 + 52 0.0000 0.097044 2.6407 + 53 0.0000 0.107484 2.9248 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.179923 + 1 C : 0.165728 + 2 N : -0.137473 + 3 C : 0.142821 + 4 C : -0.041152 + 5 C : 0.068218 + 6 N : -0.190709 + 7 C : 0.135094 + 8 N : -0.182434 + 9 H : 0.157449 + 10 O : -0.186933 + 11 O : -0.175584 + 12 C : 0.040886 + 13 H : 0.044309 + 14 H : 0.047334 + 15 H : 0.072534 + 16 H : 0.061238 + 17 H : 0.158599 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.420857 s : 3.420857 + pz : 1.594214 p : 3.744130 + px : 1.107807 + py : 1.042109 + dz2 : 0.001971 d : 0.014936 + dxz : 0.001643 + dyz : 0.002300 + dx2y2 : 0.004614 + dxy : 0.004406 + + 1 C s : 3.017162 s : 3.017162 + pz : 0.912450 p : 2.697564 + px : 0.878942 + py : 0.906172 + dz2 : 0.006748 d : 0.119546 + dxz : 0.022509 + dyz : 0.014327 + dx2y2 : 0.039813 + dxy : 0.036149 + + 2 N s : 3.391690 s : 3.391690 + pz : 1.580535 p : 3.729289 + px : 1.069883 + py : 1.078871 + dz2 : 0.002005 d : 0.016494 + dxz : 0.003558 + dyz : 0.001569 + dx2y2 : 0.004495 + dxy : 0.004867 + + 3 C s : 2.994993 s : 2.994993 + pz : 0.895518 p : 2.753249 + px : 0.968816 + py : 0.888915 + dz2 : 0.006668 d : 0.108937 + dxz : 0.009736 + dyz : 0.024150 + dx2y2 : 0.022293 + dxy : 0.046090 + + 4 C s : 3.096790 s : 3.096790 + pz : 1.164939 p : 2.898169 + px : 0.843837 + py : 0.889392 + dz2 : 0.004700 d : 0.046194 + dxz : 0.009053 + dyz : 0.005718 + dx2y2 : 0.015298 + dxy : 0.011424 + + 5 C s : 3.041511 s : 3.041511 + pz : 1.011376 p : 2.819330 + px : 0.821562 + py : 0.986391 + dz2 : 0.005753 d : 0.070942 + dxz : 0.014950 + dyz : 0.009291 + dx2y2 : 0.021479 + dxy : 0.019469 + + 6 N s : 3.417197 s : 3.417197 + pz : 1.487786 p : 3.742104 + px : 1.139111 + py : 1.115207 + dz2 : 0.002667 d : 0.031408 + dxz : 0.006021 + dyz : 0.005598 + dx2y2 : 0.008869 + dxy : 0.008253 + + 7 C s : 3.115369 s : 3.115369 + pz : 1.021974 p : 2.687961 + px : 0.866965 + py : 0.799022 + dz2 : 0.004648 d : 0.061577 + dxz : 0.005081 + dyz : 0.012584 + dx2y2 : 0.021779 + dxy : 0.017485 + + 8 N s : 3.557343 s : 3.557343 + pz : 1.196265 p : 3.598791 + px : 0.970749 + py : 1.431777 + dz2 : 0.003205 d : 0.026300 + dxz : 0.003747 + dyz : 0.004961 + dx2y2 : 0.005020 + dxy : 0.009366 + + 9 H s : 0.801517 s : 0.801517 + pz : 0.011299 p : 0.041035 + px : 0.018496 + py : 0.011240 + + 10 O s : 3.739291 s : 3.739291 + pz : 1.413923 p : 4.430346 + px : 1.375179 + py : 1.641245 + dz2 : 0.001962 d : 0.017296 + dxz : 0.004494 + dyz : 0.001020 + dx2y2 : 0.004714 + dxy : 0.005105 + + 11 O s : 3.716950 s : 3.716950 + pz : 1.408302 p : 4.441484 + px : 1.716806 + py : 1.316376 + dz2 : 0.001994 d : 0.017150 + dxz : 0.000081 + dyz : 0.005372 + dx2y2 : 0.005852 + dxy : 0.003850 + + 12 C s : 3.008145 s : 3.008145 + pz : 1.062406 p : 2.913045 + px : 0.978614 + py : 0.872026 + dz2 : 0.006733 d : 0.037924 + dxz : 0.002657 + dyz : 0.011032 + dx2y2 : 0.009451 + dxy : 0.008052 + + 13 H s : 0.931495 s : 0.931495 + pz : 0.006301 p : 0.024196 + px : 0.014191 + py : 0.003703 + + 14 H s : 0.930279 s : 0.930279 + pz : 0.005488 p : 0.022387 + px : 0.014604 + py : 0.002294 + + 15 H s : 0.906982 s : 0.906982 + pz : 0.007527 p : 0.020484 + px : 0.005527 + py : 0.007429 + + 16 H s : 0.917015 s : 0.917015 + pz : 0.012002 p : 0.021747 + px : 0.004891 + py : 0.004854 + + 17 H s : 0.799363 s : 0.799363 + pz : 0.012660 p : 0.042038 + px : 0.005094 + py : 0.024284 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.018927 + 1 C : 0.083753 + 2 N : 0.000723 + 3 C : 0.039027 + 4 C : -0.096566 + 5 C : 0.017947 + 6 N : 0.070979 + 7 C : 0.040013 + 8 N : -0.146338 + 9 H : 0.108907 + 10 O : -0.184430 + 11 O : -0.182437 + 12 C : -0.008700 + 13 H : 0.032233 + 14 H : 0.034428 + 15 H : 0.055030 + 16 H : 0.041775 + 17 H : 0.112584 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.107066 s : 3.107066 + pz : 1.541563 p : 3.868871 + px : 1.180351 + py : 1.146956 + dz2 : 0.004808 d : 0.042990 + dxz : 0.003371 + dyz : 0.004671 + dx2y2 : 0.014976 + dxy : 0.015164 + + 1 C s : 2.838052 s : 2.838052 + pz : 0.904025 p : 2.810952 + px : 0.971566 + py : 0.935361 + dz2 : 0.014974 d : 0.267243 + dxz : 0.042868 + dyz : 0.027834 + dx2y2 : 0.094794 + dxy : 0.086774 + + 2 N s : 3.078727 s : 3.078727 + pz : 1.539333 p : 3.874769 + px : 1.151951 + py : 1.183486 + dz2 : 0.004199 d : 0.045780 + dxz : 0.007390 + dyz : 0.003261 + dx2y2 : 0.014931 + dxy : 0.016000 + + 3 C s : 2.843457 s : 2.843457 + pz : 0.890040 p : 2.863102 + px : 0.962445 + py : 1.010617 + dz2 : 0.015665 d : 0.254415 + dxz : 0.020025 + dyz : 0.047176 + dx2y2 : 0.057063 + dxy : 0.114485 + + 4 C s : 2.852340 s : 2.852340 + pz : 1.144843 p : 3.121956 + px : 0.935619 + py : 1.041494 + dz2 : 0.011232 d : 0.122270 + dxz : 0.018625 + dyz : 0.011995 + dx2y2 : 0.047898 + dxy : 0.032520 + + 5 C s : 2.842243 s : 2.842243 + pz : 1.001295 p : 2.973430 + px : 0.943620 + py : 1.028515 + dz2 : 0.012549 d : 0.166381 + dxz : 0.028783 + dyz : 0.019690 + dx2y2 : 0.056326 + dxy : 0.049033 + + 6 N s : 3.058783 s : 3.058783 + pz : 1.434082 p : 3.794851 + px : 1.175694 + py : 1.185075 + dz2 : 0.005177 d : 0.075387 + dxz : 0.012034 + dyz : 0.010194 + dx2y2 : 0.024573 + dxy : 0.023408 + + 7 C s : 2.876392 s : 2.876392 + pz : 1.017464 p : 2.942178 + px : 1.013095 + py : 0.911618 + dz2 : 0.009937 d : 0.141417 + dxz : 0.008111 + dyz : 0.025986 + dx2y2 : 0.049818 + dxy : 0.047565 + + 8 N s : 3.266405 s : 3.266405 + pz : 1.202408 p : 3.825452 + px : 1.111157 + py : 1.511887 + dz2 : 0.006256 d : 0.054481 + dxz : 0.008130 + dyz : 0.006101 + dx2y2 : 0.010617 + dxy : 0.023377 + + 9 H s : 0.772256 s : 0.772256 + pz : 0.034959 p : 0.118836 + px : 0.052610 + py : 0.031267 + + 10 O s : 3.558989 s : 3.558989 + pz : 1.416859 p : 4.595109 + px : 1.492954 + py : 1.685296 + dz2 : 0.004351 d : 0.030332 + dxz : 0.005932 + dyz : 0.001342 + dx2y2 : 0.008653 + dxy : 0.010054 + + 11 O s : 3.552839 s : 3.552839 + pz : 1.414626 p : 4.599411 + px : 1.741144 + py : 1.443640 + dz2 : 0.004244 d : 0.030187 + dxz : 0.000113 + dyz : 0.007260 + dx2y2 : 0.012627 + dxy : 0.005944 + + 12 C s : 2.834961 s : 2.834961 + pz : 1.089427 p : 3.074117 + px : 1.049689 + py : 0.935001 + dz2 : 0.018092 d : 0.099622 + dxz : 0.005684 + dyz : 0.029447 + dx2y2 : 0.025643 + dxy : 0.020756 + + 13 H s : 0.897357 s : 0.897357 + pz : 0.016019 p : 0.070411 + px : 0.043282 + py : 0.011110 + + 14 H s : 0.894917 s : 0.894917 + pz : 0.016413 p : 0.070655 + px : 0.045392 + py : 0.008850 + + 15 H s : 0.888879 s : 0.888879 + pz : 0.020266 p : 0.056092 + px : 0.012945 + py : 0.022881 + + 16 H s : 0.896390 s : 0.896390 + pz : 0.035555 p : 0.061835 + px : 0.011526 + py : 0.014754 + + 17 H s : 0.767998 s : 0.767998 + pz : 0.037467 p : 0.119418 + px : 0.014299 + py : 0.067652 + + + + ***************************** + * 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 7.1799 7.0000 -0.1799 3.1345 3.1345 0.0000 + 1 C 5.8343 6.0000 0.1657 4.3467 4.3467 -0.0000 + 2 N 7.1375 7.0000 -0.1375 3.2136 3.2136 -0.0000 + 3 C 5.8572 6.0000 0.1428 4.2717 4.2717 -0.0000 + 4 C 6.0412 6.0000 -0.0412 3.6534 3.6534 -0.0000 + 5 C 5.9318 6.0000 0.0682 4.0660 4.0660 -0.0000 + 6 N 7.1907 7.0000 -0.1907 3.5390 3.5390 0.0000 + 7 C 5.8649 6.0000 0.1351 3.9272 3.9272 -0.0000 + 8 N 7.1824 7.0000 -0.1824 3.1167 3.1167 -0.0000 + 9 H 0.8426 1.0000 0.1574 1.0117 1.0117 0.0000 + 10 O 8.1869 8.0000 -0.1869 2.3345 2.3345 -0.0000 + 11 O 8.1756 8.0000 -0.1756 2.3768 2.3768 -0.0000 + 12 C 5.9591 6.0000 0.0409 3.9247 3.9247 -0.0000 + 13 H 0.9557 1.0000 0.0443 0.9915 0.9915 -0.0000 + 14 H 0.9527 1.0000 0.0473 0.9991 0.9991 -0.0000 + 15 H 0.9275 1.0000 0.0725 1.0017 1.0017 -0.0000 + 16 H 0.9388 1.0000 0.0612 0.9862 0.9862 -0.0000 + 17 H 0.8414 1.0000 0.1586 1.0046 1.0046 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0500 B( 0-N , 3-C ) : 1.0376 B( 0-N , 9-H ) : 0.8915 +B( 1-C , 2-N ) : 1.0433 B( 1-C , 10-O ) : 2.1281 B( 2-N , 5-C ) : 1.1129 +B( 2-N , 17-H ) : 0.9021 B( 3-C , 4-C ) : 0.9991 B( 3-C , 11-O ) : 2.1388 +B( 4-C , 5-C ) : 1.3240 B( 4-C , 6-N ) : 1.1346 B( 5-C , 8-N ) : 1.4307 +B( 6-N , 7-C ) : 1.2282 B( 6-N , 12-C ) : 1.0179 B( 7-C , 8-N ) : 1.5165 +B( 7-C , 14-H ) : 0.9677 B( 12-C , 13-H ) : 0.9614 B( 12-C , 15-H ) : 0.9477 +B( 12-C , 16-H ) : 0.9538 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 21 sec + +Total time .... 21.801 sec +Sum of individual times .... 20.775 sec ( 95.3%) + +SCF preparation .... 0.058 sec ( 0.3%) +Fock matrix formation .... 20.530 sec ( 94.2%) + Startup .... 0.003 sec ( 0.0% of F) + Split-RI-J .... 7.673 sec ( 37.4% of F) + XC integration .... 13.776 sec ( 67.1% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 5.062 sec ( 36.7% of XC) + Density eval. .... 3.294 sec ( 23.9% of XC) + XC-Functional eval. .... 0.832 sec ( 6.0% of XC) + XC-Potential eval. .... 4.011 sec ( 29.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.019 sec ( 0.1%) +Total Energy calculation .... 0.004 sec ( 0.0%) +Population analysis .... 0.006 sec ( 0.0%) +Orbital Transformation .... 0.013 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.076 sec ( 0.4%) +SOSCF solution .... 0.068 sec ( 0.3%) +Finished LeanSCF after 21.8 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 -0.021365223 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.655645712474 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 : 0.000326702 0.000141680 -0.000030311 + 2 C : 0.000385974 -0.000158708 -0.000037135 + 3 N : 0.000214121 -0.000334388 -0.000068693 + 4 C : 0.000271286 0.000356079 -0.000008513 + 5 C : -0.000103986 0.000022061 0.000008862 + 6 C : -0.000118033 -0.000280077 -0.000020908 + 7 N : -0.000362947 0.000031624 0.000047099 + 8 C : -0.000372619 -0.000151971 0.000033550 + 9 N : -0.000290101 -0.000365629 -0.000000753 + 10 H : 0.000149646 0.000088827 -0.000029360 + 11 O : 0.000348673 -0.000166285 -0.000008434 + 12 O : 0.000231098 0.000459128 0.000008312 + 13 C : -0.000367618 0.000379648 0.000076013 + 14 H : -0.000080711 0.000071027 0.000010059 + 15 H : -0.000098690 -0.000059998 0.000006897 + 16 H : -0.000092458 0.000074418 0.000014497 + 17 H : -0.000086976 0.000082838 0.000052164 + 18 H : 0.000046638 -0.000190274 -0.000053345 + +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 ... 0.0014538381 +RMS gradient ... 0.0001978423 +MAX gradient ... 0.0004591276 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.048051831 0.037473560 -0.005447183 + 2 C : -0.023315150 0.012517610 0.015395555 + 3 N : 0.016852817 -0.050745741 -0.015363785 + 4 C : -0.013466335 -0.007382414 0.005698832 + 5 C : 0.004612582 0.008340440 -0.002747770 + 6 C : 0.027047889 0.015298892 0.007156612 + 7 N : -0.001141188 0.039248376 0.003167539 + 8 C : -0.064978093 0.010116268 0.009546955 + 9 N : -0.004867516 -0.001666745 0.002342665 + 10 H : 0.003431230 0.006096887 -0.007350440 + 11 O : 0.004324106 -0.003031805 0.002576521 + 12 O : 0.002883026 -0.011857904 -0.000216556 + 13 C : -0.027311702 -0.088120028 0.001344855 + 14 H : 0.018318908 0.011860369 0.002827596 + 15 H : 0.001535271 -0.005096906 -0.000598300 + 16 H : 0.010183667 0.025266011 -0.016937268 + 17 H : 0.002539965 0.009352644 0.006571230 + 18 H : -0.004701307 -0.007669513 -0.007967060 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000100974 -0.0000005316 0.0001659332 + +Norm of the Cartesian gradient ... 0.1605649259 +RMS gradient ... 0.0218501188 +MAX gradient ... 0.0881200281 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.060 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.258 sec ( 2.8%) +RI-J Coulomb gradient .... 1.650 sec ( 18.2%) +XC gradient .... 7.122 sec ( 78.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.655645712 Eh +Current gradient norm .... 0.160564926 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 .... 0.947864081 +Lowest eigenvalues of augmented Hessian: + -0.034219226 0.016774876 0.016826855 0.016961204 0.017736025 +Length of the computed step .... 0.336203148 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.015590 + iter: 5 x= 0.006225 g= 402.654429 f(x)= 1.567970 + iter: 10 x= -0.048134 g= 1.639655 f(x)= 0.018910 + iter: 15 x= -0.051931 g= 0.935470 f(x)= 0.000000 +The output lambda is .... -0.051931 (15 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)= 0.0480899711 RMS(Int)= 0.6590126467 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0127805775 0.0001000000 NO + MAX gradient 0.0390462922 0.0003000000 NO + RMS step 0.0314485451 0.0020000000 NO + MAX step 0.1012510335 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0536 Max(Angles) 3.82 + Max(Dihed) 3.73 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 0.025315 -0.0262 1.4194 + 2. B(N 2,C 1) 1.4427 0.028376 -0.0292 1.4135 + 3. B(C 3,N 0) 1.4419 0.015549 -0.0160 1.4259 + 4. B(C 4,C 3) 1.4528 0.009258 -0.0090 1.4437 + 5. B(C 5,C 4) 1.4001 0.005947 -0.0045 1.3956 + 6. B(C 5,N 2) 1.4137 0.029181 -0.0273 1.3863 + 7. B(N 6,C 4) 1.4115 0.029501 -0.0269 1.3845 + 8. B(C 7,N 6) 1.3881 0.013237 -0.0115 1.3766 + 9. B(N 8,C 7) 1.3588 0.022861 -0.0183 1.3405 + 10. B(N 8,C 5) 1.3914 0.032448 -0.0284 1.3630 + 11. B(H 9,N 0) 1.0300 0.007583 -0.0088 1.0212 + 12. B(O 10,C 1) 1.2235 0.005290 -0.0026 1.2209 + 13. B(O 11,C 3) 1.2221 -0.011897 0.0058 1.2279 + 14. B(C 12,N 6) 1.3889 -0.039046 0.0337 1.4226 + 15. B(H 13,C 12) 1.0781 -0.018255 0.0226 1.1006 + 16. B(H 14,C 7) 1.0944 -0.000839 0.0011 1.0955 + 17. B(H 15,C 12) 1.1757 0.031872 -0.0536 1.1221 + 18. B(H 16,C 12) 1.1312 0.010126 -0.0148 1.1164 + 19. B(H 17,N 2) 1.0300 0.009313 -0.0109 1.0191 + 20. A(C 1,N 0,C 3) 121.86 -0.027462 3.82 125.68 + 21. A(C 1,N 0,H 9) 119.07 0.016144 -2.27 116.80 + 22. A(C 3,N 0,H 9) 119.07 0.011318 -1.55 117.52 + 23. A(N 2,C 1,O 10) 119.68 -0.012207 1.59 121.27 + 24. A(N 0,C 1,O 10) 120.06 -0.010449 1.38 121.45 + 25. A(N 0,C 1,N 2) 120.09 0.022418 -2.84 117.25 + 26. A(C 1,N 2,H 17) 122.27 0.014969 -2.10 120.17 + 27. A(C 5,N 2,H 17) 122.27 0.005713 -0.73 121.54 + 28. A(C 1,N 2,C 5) 115.46 -0.020682 2.83 118.29 + 29. A(N 0,C 3,C 4) 113.86 0.019386 -2.36 111.50 + 30. A(C 4,C 3,O 11) 126.18 -0.006975 0.86 127.04 + 31. A(N 0,C 3,O 11) 119.96 -0.012406 1.50 121.45 + 32. A(C 3,C 4,N 6) 131.28 0.001947 -0.30 130.98 + 33. A(C 3,C 4,C 5) 123.27 -0.003010 0.33 123.60 + 34. A(C 5,C 4,N 6) 105.45 0.001062 -0.03 105.42 + 35. A(N 2,C 5,C 4) 122.56 0.008270 -0.94 121.62 + 36. A(C 4,C 5,N 8) 109.57 -0.014353 1.77 111.34 + 37. A(N 2,C 5,N 8) 127.80 0.006046 -0.77 127.02 + 38. A(C 7,N 6,C 12) 123.29 -0.019620 2.40 125.69 + 39. A(C 4,N 6,C 12) 128.54 0.003272 -0.42 128.13 + 40. A(C 4,N 6,C 7) 108.13 0.016370 -2.00 106.14 + 41. A(N 6,C 7,N 8) 109.45 -0.025300 3.12 112.57 + 42. A(N 8,C 7,H 14) 124.09 0.007180 -0.76 123.33 + 43. A(N 6,C 7,H 14) 126.46 0.018120 -2.36 124.10 + 44. A(C 5,N 8,C 7) 107.40 0.022219 -2.86 104.54 + 45. A(H 15,C 12,H 16) 100.73 -0.007067 1.69 102.42 + 46. A(H 13,C 12,H 16) 107.70 -0.005991 0.50 108.20 + 47. A(N 6,C 12,H 16) 113.98 0.001881 -0.40 113.57 + 48. A(H 13,C 12,H 15) 104.82 -0.008078 1.32 106.14 + 49. A(N 6,C 12,H 15) 110.93 -0.001109 0.31 111.25 + 50. A(N 6,C 12,H 13) 117.07 0.016135 -2.63 114.44 + 51. D(N 2,C 1,N 0,C 3) 19.11 0.003778 -2.52 16.58 + 52. D(N 2,C 1,N 0,H 9) -160.89 0.006022 -3.73 -164.62 + 53. D(O 10,C 1,N 0,H 9) 14.41 0.002083 -1.72 12.69 + 54. D(O 10,C 1,N 0,C 3) -165.59 -0.000161 -0.52 -166.11 + 55. D(H 17,N 2,C 1,N 0) 160.49 -0.006179 3.40 163.89 + 56. D(C 5,N 2,C 1,N 0) -19.51 -0.005284 3.18 -16.33 + 57. D(C 5,N 2,C 1,O 10) 165.17 -0.001435 1.20 166.36 + 58. D(H 17,N 2,C 1,O 10) -14.83 -0.002330 1.41 -13.43 + 59. D(O 11,C 3,N 0,H 9) -8.45 -0.001396 1.57 -6.88 + 60. D(O 11,C 3,N 0,C 1) 171.55 0.000848 0.37 171.92 + 61. D(C 4,C 3,N 0,C 1) -9.33 0.001079 0.69 -8.64 + 62. D(C 4,C 3,N 0,H 9) 170.67 -0.001164 1.89 172.56 + 63. D(N 6,C 4,C 3,N 0) -178.57 0.000597 -0.74 -179.31 + 64. D(C 5,C 4,C 3,O 11) -179.42 0.001425 -0.09 -179.51 + 65. D(C 5,C 4,C 3,N 0) 1.52 0.001210 -0.44 1.09 + 66. D(N 6,C 4,C 3,O 11) 0.48 0.000811 -0.39 0.09 + 67. D(N 8,C 5,C 4,N 6) -0.30 -0.000811 0.40 0.10 + 68. D(N 2,C 5,C 4,N 6) 176.76 -0.001412 1.38 178.13 + 69. D(N 2,C 5,C 4,C 3) -3.32 -0.001888 1.14 -2.18 + 70. D(N 8,C 5,N 2,H 17) 8.53 -0.000038 -0.95 7.58 + 71. D(N 8,C 5,N 2,C 1) -171.47 -0.000932 -0.74 -172.20 + 72. D(N 8,C 5,C 4,C 3) 179.62 -0.001287 0.16 179.79 + 73. D(C 4,C 5,N 2,H 17) -167.96 0.001279 -2.19 -170.15 + 74. D(C 4,C 5,N 2,C 1) 12.04 0.000385 -1.98 10.06 + 75. D(C 12,N 6,C 4,C 5) 178.19 0.000805 -0.55 177.64 + 76. D(C 12,N 6,C 4,C 3) -1.72 0.001341 -0.29 -2.01 + 77. D(C 7,N 6,C 4,C 5) 0.37 0.000542 -0.39 -0.02 + 78. D(C 7,N 6,C 4,C 3) -179.54 0.001078 -0.13 -179.67 + 79. D(H 14,C 7,N 6,C 4) 179.96 0.000090 0.03 179.99 + 80. D(N 8,C 7,N 6,C 12) -178.28 -0.000671 0.44 -177.84 + 81. D(N 8,C 7,N 6,C 4) -0.32 0.000127 0.22 -0.10 + 82. D(H 14,C 7,N 6,C 12) 2.01 -0.000708 0.24 2.25 + 83. D(C 5,N 8,C 7,H 14) 179.85 -0.000577 0.22 180.07 + 84. D(C 5,N 8,C 7,N 6) 0.13 -0.000654 0.03 0.16 + 85. D(C 7,N 8,C 5,C 4) 0.12 0.000934 -0.28 -0.16 + 86. D(C 7,N 8,C 5,N 2) -176.75 0.001544 -1.32 -178.07 + 87. D(H 16,C 12,N 6,C 4) -69.26 0.006195 -1.55 -70.82 + 88. D(H 15,C 12,N 6,C 7) -138.90 -0.001126 0.24 -138.66 + 89. D(H 15,C 12,N 6,C 4) 43.58 -0.002216 0.51 44.10 + 90. D(H 13,C 12,N 6,C 7) -18.69 -0.000951 0.31 -18.38 + 91. D(H 13,C 12,N 6,C 4) 163.79 -0.002041 0.59 164.38 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.280 %) +Internal coordinates : 0.000 s ( 2.053 %) +B/P matrices and projection : 0.001 s (28.027 %) +Hessian update/contruction : 0.000 s (10.827 %) +Making the step : 0.001 s (37.307 %) +Converting the step to Cartesian: 0.000 s ( 3.600 %) +Storing new data : 0.000 s ( 1.307 %) +Checking convergence : 0.000 s ( 1.173 %) +Final printing : 0.001 s (14.400 %) +Total time : 0.004 s + +Time for energy+gradient : 32.770 s +Time for complete geometry iter : 32.800 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.526583 0.665805 -0.226026 + C 1.688080 -0.744532 -0.227121 + N 0.516947 -1.529567 -0.327951 + C 0.306650 1.363355 0.015964 + C -0.817788 0.459494 0.070016 + C -0.703885 -0.923809 -0.074258 + N -2.167071 0.699155 0.267273 + C -2.783358 -0.531320 0.231872 + N -1.918508 -1.534294 0.023929 + H 2.363678 1.225063 -0.397120 + O 2.794850 -1.258918 -0.193951 + O 0.281034 2.584405 0.142924 + C -2.811380 1.943286 0.513615 + H -3.902538 1.926716 0.370448 + H -3.861100 -0.682233 0.357608 + H -2.419678 2.745631 -0.166059 + H -2.599675 2.362315 1.526494 + H 0.581139 -2.515303 -0.578670 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.884825 1.258189 -0.427127 + 1 C 6.0000 0 12.011 3.190009 -1.406961 -0.429196 + 2 N 7.0000 0 14.007 0.976888 -2.890463 -0.619737 + 3 C 6.0000 0 12.011 0.579484 2.576368 0.030168 + 4 C 6.0000 0 12.011 -1.545395 0.868319 0.132311 + 5 C 6.0000 0 12.011 -1.330150 -1.745746 -0.140328 + 6 N 7.0000 0 14.007 -4.095171 1.321211 0.505073 + 7 C 6.0000 0 12.011 -5.259785 -1.004049 0.438175 + 8 N 7.0000 0 14.007 -3.625455 -2.899395 0.045220 + 9 H 1.0000 0 1.008 4.466704 2.315034 -0.750449 + 10 O 8.0000 0 15.999 5.281501 -2.379010 -0.366514 + 11 O 8.0000 0 15.999 0.531078 4.883818 0.270087 + 12 C 6.0000 0 12.011 -5.312738 3.672279 0.970592 + 13 H 1.0000 0 1.008 -7.374728 3.640966 0.700046 + 14 H 1.0000 0 1.008 -7.296422 -1.289234 0.675780 + 15 H 1.0000 0 1.008 -4.572529 5.188491 -0.313806 + 16 H 1.0000 0 1.008 -4.912675 4.464129 2.884655 + 17 H 1.0000 0 1.008 1.098194 -4.753234 -1.093527 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.419553439977 0.00000000 0.00000000 + N 2 1 0 1.413505990065 117.23057501 0.00000000 + C 1 2 3 1.425964393382 125.69434641 16.60745856 + C 4 1 2 1.443691800319 111.49497154 351.40298859 + C 3 2 1 1.386266224285 118.28874458 343.64990425 + N 5 4 1 1.384525925243 130.99534286 180.66354944 + C 7 5 4 1.376637754120 106.13465942 180.36203870 + N 8 7 5 1.340583035321 112.57590096 359.91058419 + H 1 2 3 1.021161421252 116.79020778 195.41969725 + O 2 1 3 1.220915041307 121.44533469 177.27325348 + O 4 1 2 1.227899945983 121.45594128 171.93788819 + C 7 5 4 1.422561408889 128.13028596 358.01831682 + H 13 7 5 1.100635092828 114.41420487 164.37584291 + H 8 7 5 1.095495977830 124.09733616 179.98504348 + H 13 7 5 1.122115814315 111.24466180 44.10531347 + H 13 7 5 1.116390553432 113.54611958 289.20715934 + H 3 2 1 1.019144553736 120.16808081 163.83533086 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.682567234023 0.00000000 0.00000000 + N 2 1 0 2.671139209880 117.23057501 0.00000000 + C 1 2 3 2.694682180215 125.69434641 16.60745856 + C 4 1 2 2.728182124391 111.49497154 351.40298859 + C 3 2 1 2.619663512604 118.28874458 343.64990425 + N 5 4 1 2.616374824024 130.99534286 180.66354944 + C 7 5 4 2.601468340903 106.13465942 180.36203870 + N 8 7 5 2.533334796538 112.57590096 359.91058419 + H 1 2 3 1.929715424692 116.79020778 195.41969725 + O 2 1 3 2.307195060856 121.44533469 177.27325348 + O 4 1 2 2.320394617764 121.45594128 171.93788819 + C 7 5 4 2.688251471486 128.13028596 358.01831682 + H 13 7 5 2.079898898827 114.41420487 164.37584291 + H 8 7 5 2.070187378910 124.09733616 179.98504348 + H 13 7 5 2.120491579597 111.24466180 44.10531347 + H 13 7 5 2.109672404483 113.54611958 289.20715934 + H 3 2 1 1.925904097438 120.16808081 163.83533086 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 3638 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9560 + la=0 lb=0: 1034 shell pairs + la=1 lb=0: 1298 shell pairs + la=1 lb=1: 427 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 323 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 = 8.37 + MB left = 4087.63 + 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= 693.781890775320 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.367e-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 ... 91556 +Total number of batches ... 1439 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +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: 38.5 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: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6519513845656775 0.00e+00 3.93e-04 5.82e-03 1.15e-02 0.700 1.8 + 2 -600.6533018576429868 -1.35e-03 3.34e-04 5.03e-03 8.54e-03 0.700 1.3 + ***Turning on AO-DIIS*** + 3 -600.6542737963203535 -9.72e-04 2.44e-04 3.56e-03 5.89e-03 0.700 1.3 + 4 -600.6549426755815375 -6.69e-04 5.95e-04 8.75e-03 4.13e-03 0.000 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6565027590132786 -1.56e-03 4.14e-05 1.10e-03 9.83e-04 1.2 + *** Restarting incremental Fock matrix formation *** + 6 -600.6565045052130927 -1.75e-06 7.21e-05 2.22e-03 2.64e-04 1.5 + 7 -600.6564892584295876 1.52e-05 5.52e-05 1.71e-03 8.00e-04 1.3 + 8 -600.6565066727993099 -1.74e-05 2.63e-05 7.05e-04 1.08e-04 1.4 + 9 -600.6565051088945211 1.56e-06 1.84e-05 5.42e-04 2.51e-04 1.3 + 10 -600.6565071270005092 -2.02e-06 9.11e-06 2.36e-04 4.23e-05 1.3 + 11 -600.6565069310121316 1.96e-07 6.34e-06 1.57e-04 8.74e-05 1.3 + 12 -600.6565071666462927 -2.36e-07 2.96e-06 7.86e-05 1.06e-05 1.2 + 13 -600.6565071427654630 2.39e-08 1.99e-06 6.15e-05 2.53e-05 1.1 + 14 -600.6565071723201754 -2.96e-08 8.06e-07 2.14e-05 3.43e-06 1.1 + 15 -600.6565071711587507 1.16e-09 5.34e-07 1.61e-05 5.97e-06 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.65650717540132 Eh -16344.69451 eV + +Components: +Nuclear Repulsion : 693.78189077532022 Eh 18878.76503 eV +Electronic Energy : -1294.43839795072154 Eh -35223.45953 eV +One Electron Energy: -2193.77816595177410 Eh -59695.73877 eV +Two Electron Energy: 899.33976800105256 Eh 24472.27923 eV + +Virial components: +Potential Energy : -1195.72314547806309 Eh -32537.28095 eV +Kinetic Energy : 595.06663830266177 Eh 16192.58644 eV +Virial Ratio : 2.00939368553526 + +DFT components: +N(Alpha) : 43.000016021924 electrons +N(Beta) : 43.000016021924 electrons +N(Total) : 86.000032043849 electrons +E(X) : -75.929214865481 Eh +E(C) : -2.943423228901 Eh +E(XC) : -78.872638094382 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.1614e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6063e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.3350e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.8330e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.9737e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.6543e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 20 sec +Finished LeanSCF after 20.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021565699 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.678072874883 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 ( 8.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000321094 0.000126216 -0.000032220 + 2 C : 0.000384634 -0.000161907 -0.000039194 + 3 N : 0.000214499 -0.000312879 -0.000062171 + 4 C : 0.000264729 0.000354616 -0.000010488 + 5 C : -0.000177355 -0.000031508 0.000011044 + 6 C : -0.000311860 -0.000198590 0.000011818 + 7 N : -0.000343853 0.000007807 0.000041172 + 8 C : -0.000129324 -0.000153734 0.000000001 + 9 N : -0.000290023 -0.000372629 -0.000003872 + 10 H : 0.000157643 0.000089496 -0.000026932 + 11 O : 0.000351213 -0.000166627 -0.000011959 + 12 O : 0.000232285 0.000464139 0.000005802 + 13 C : -0.000383628 0.000360364 0.000091412 + 14 H : -0.000079240 0.000072837 0.000011298 + 15 H : -0.000092899 -0.000060914 0.000005775 + 16 H : -0.000082118 0.000095553 -0.000001207 + 17 H : -0.000086417 0.000086696 0.000059333 + 18 H : 0.000050620 -0.000198937 -0.000049612 + +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 ... 0.0014265073 +RMS gradient ... 0.0001941231 +MAX gradient ... 0.0004641393 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.027766243 0.017707670 -0.002980884 + 2 C : -0.013427119 0.008496456 0.008274512 + 3 N : 0.005949782 -0.028386243 -0.007998806 + 4 C : -0.007476293 -0.006806054 0.003087804 + 5 C : -0.005130458 0.000769033 -0.002318639 + 6 C : 0.006716119 0.007973119 0.006718793 + 7 N : 0.010956836 0.019175233 -0.000398499 + 8 C : -0.017849956 0.003794666 0.002591899 + 9 N : -0.000161318 -0.001092947 0.001287694 + 10 H : -0.002622033 0.000730110 -0.005623122 + 11 O : -0.001721087 -0.000562631 0.003851968 + 12 O : 0.000448156 -0.003445306 0.001144031 + 13 C : -0.005593594 -0.041038854 -0.000923517 + 14 H : 0.002737289 0.009247151 0.000370916 + 15 H : 0.001774519 -0.004149184 -0.000522559 + 16 H : 0.000693368 0.008992949 -0.001619477 + 17 H : 0.000568359 0.007024981 0.000271549 + 18 H : -0.003628814 0.001569852 -0.005213662 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000410752 -0.0000425226 0.0000683536 + +Norm of the Cartesian gradient ... 0.0743307659 +RMS gradient ... 0.0101151360 +MAX gradient ... 0.0410388543 + +------- +TIMINGS +------- + +Total SCF gradient time .... 10.167 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.318 sec ( 3.1%) +RI-J Coulomb gradient .... 1.755 sec ( 17.3%) +XC gradient .... 8.059 sec ( 79.3%) + +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 .... -600.678072875 Eh +Current gradient norm .... 0.074330766 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 .... 0.924694916 +Lowest eigenvalues of augmented Hessian: + -0.012121344 0.016773368 0.016845777 0.017240819 0.017833452 +Length of the computed step .... 0.411713047 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.015388 + iter: 5 x= 0.007556 g= 821.964698 f(x)= 2.576353 + iter: 10 x= -0.025816 g= 4.552914 f(x)= 0.023636 + iter: 15 x= -0.027080 g= 2.935154 f(x)= 0.000000 +The output lambda is .... -0.027080 (15 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)= 0.0382300192 RMS(Int)= 0.0313713296 + Iter 5: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000061 +done +Storing new coordinates .... done +The predicted energy change is .... -0.006365764 +Previously predicted energy change .... -0.018558839 +Actually observed energy change .... -0.022427162 +Ratio of predicted to observed change .... 1.208435644 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0224271624 0.0000050000 NO + RMS gradient 0.0048914542 0.0001000000 NO + MAX gradient 0.0150037065 0.0003000000 NO + RMS step 0.0314485451 0.0020000000 NO + MAX step 0.0969021635 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0211 Max(Angles) 3.48 + Max(Dihed) 5.55 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4196 0.008556 -0.0149 1.4046 + 2. B(N 2,C 1) 1.4135 0.010517 -0.0179 1.3956 + 3. B(C 3,N 0) 1.4260 0.005240 -0.0094 1.4166 + 4. B(C 4,C 3) 1.4437 0.001026 -0.0023 1.4414 + 5. B(C 5,C 4) 1.3955 0.000916 -0.0011 1.3943 + 6. B(C 5,N 2) 1.3863 0.006856 -0.0111 1.3751 + 7. B(N 6,C 4) 1.3845 0.001585 -0.0035 1.3811 + 8. B(C 7,N 6) 1.3766 0.005793 -0.0086 1.3680 + 9. B(N 8,C 7) 1.3406 0.004154 -0.0064 1.3342 + 10. B(N 8,C 5) 1.3630 0.005189 -0.0085 1.3545 + 11. B(H 9,N 0) 1.0212 -0.000808 0.0011 1.0223 + 12. B(O 10,C 1) 1.2209 -0.001219 0.0007 1.2216 + 13. B(O 11,C 3) 1.2279 -0.003317 0.0029 1.2308 + 14. B(C 12,N 6) 1.4226 -0.013401 0.0197 1.4423 + 15. B(H 13,C 12) 1.1006 -0.002902 0.0064 1.1070 + 16. B(H 14,C 7) 1.0955 -0.001234 0.0026 1.0981 + 17. B(H 15,C 12) 1.1221 0.007653 -0.0211 1.1011 + 18. B(H 16,C 12) 1.1164 0.002992 -0.0073 1.1091 + 19. B(H 17,N 2) 1.0191 -0.000464 0.0004 1.0196 + 20. A(C 1,N 0,C 3) 125.69 -0.015004 3.48 129.17 + 21. A(C 1,N 0,H 9) 116.79 0.008974 -2.09 114.70 + 22. A(C 3,N 0,H 9) 117.51 0.006054 -1.39 116.12 + 23. A(N 2,C 1,O 10) 121.27 -0.007873 1.58 122.85 + 24. A(N 0,C 1,O 10) 121.45 -0.005434 1.13 122.57 + 25. A(N 0,C 1,N 2) 117.23 0.013225 -2.61 114.62 + 26. A(C 1,N 2,H 17) 120.17 0.008710 -2.09 118.08 + 27. A(C 5,N 2,H 17) 121.54 0.002614 -0.62 120.93 + 28. A(C 1,N 2,C 5) 118.29 -0.011324 2.70 120.99 + 29. A(N 0,C 3,C 4) 111.49 0.007866 -1.57 109.93 + 30. A(C 4,C 3,O 11) 127.05 -0.003728 0.73 127.78 + 31. A(N 0,C 3,O 11) 121.46 -0.004137 0.84 122.30 + 32. A(C 3,C 4,N 6) 131.00 -0.001868 0.28 131.27 + 33. A(C 3,C 4,C 5) 123.59 0.000442 -0.06 123.52 + 34. A(C 5,C 4,N 6) 105.42 0.001425 -0.22 105.20 + 35. A(N 2,C 5,C 4) 121.60 0.003950 -0.66 120.94 + 36. A(C 4,C 5,N 8) 111.34 -0.002866 0.64 111.97 + 37. A(N 2,C 5,N 8) 127.03 -0.001110 0.08 127.12 + 38. A(C 7,N 6,C 12) 125.69 -0.007518 1.55 127.24 + 39. A(C 4,N 6,C 12) 128.13 0.004588 -0.91 127.22 + 40. A(C 4,N 6,C 7) 106.13 0.002953 -0.65 105.49 + 41. A(N 6,C 7,N 8) 112.58 -0.005994 1.24 113.82 + 42. A(N 8,C 7,H 14) 123.33 -0.001526 0.43 123.76 + 43. A(N 6,C 7,H 14) 124.10 0.007521 -1.67 122.42 + 44. A(C 5,N 8,C 7) 104.54 0.004483 -1.01 103.52 + 45. A(H 15,C 12,H 16) 102.41 -0.007836 2.74 105.16 + 46. A(H 13,C 12,H 16) 108.16 -0.004964 0.73 108.89 + 47. A(N 6,C 12,H 16) 113.55 0.003915 -1.10 112.45 + 48. A(H 13,C 12,H 15) 106.14 -0.007371 1.99 108.14 + 49. A(N 6,C 12,H 15) 111.24 0.001891 -0.27 110.97 + 50. A(N 6,C 12,H 13) 114.41 0.011476 -3.05 111.36 + 51. D(N 2,C 1,N 0,C 3) 16.61 0.003091 -3.99 12.62 + 52. D(N 2,C 1,N 0,H 9) -164.58 0.004599 -5.55 -170.13 + 53. D(O 10,C 1,N 0,H 9) 12.69 0.002476 -3.97 8.73 + 54. D(O 10,C 1,N 0,C 3) -166.12 0.000968 -2.40 -168.52 + 55. D(H 17,N 2,C 1,N 0) 163.84 -0.004540 5.08 168.92 + 56. D(C 5,N 2,C 1,N 0) -16.35 -0.004152 4.79 -11.56 + 57. D(C 5,N 2,C 1,O 10) 166.37 -0.002102 3.23 169.60 + 58. D(H 17,N 2,C 1,O 10) -13.44 -0.002490 3.52 -9.92 + 59. D(O 11,C 3,N 0,H 9) -6.87 -0.001614 2.76 -4.11 + 60. D(O 11,C 3,N 0,C 1) 171.94 -0.000068 1.19 173.13 + 61. D(C 4,C 3,N 0,C 1) -8.60 0.000026 1.26 -7.34 + 62. D(C 4,C 3,N 0,H 9) 172.60 -0.001520 2.83 175.43 + 63. D(N 6,C 4,C 3,N 0) -179.34 0.000412 -0.51 -179.84 + 64. D(C 5,C 4,C 3,O 11) -179.49 0.000783 -0.22 -179.71 + 65. D(C 5,C 4,C 3,N 0) 1.08 0.000679 -0.29 0.79 + 66. D(N 6,C 4,C 3,O 11) 0.09 0.000516 -0.43 -0.34 + 67. D(N 8,C 5,C 4,N 6) 0.09 -0.000249 0.14 0.23 + 68. D(N 2,C 5,C 4,N 6) 178.14 -0.001038 1.42 179.56 + 69. D(N 2,C 5,C 4,C 3) -2.19 -0.001258 1.25 -0.94 + 70. D(N 8,C 5,N 2,H 17) 7.54 0.000749 -1.77 5.77 + 71. D(N 8,C 5,N 2,C 1) -172.27 0.000344 -1.48 -173.75 + 72. D(N 8,C 5,C 4,C 3) 179.76 -0.000470 -0.03 179.74 + 73. D(C 4,C 5,N 2,H 17) -170.18 0.001681 -3.29 -173.48 + 74. D(C 4,C 5,N 2,C 1) 10.01 0.001276 -3.00 7.00 + 75. D(C 12,N 6,C 4,C 5) 177.65 0.000457 -0.39 177.26 + 76. D(C 12,N 6,C 4,C 3) -1.98 0.000688 -0.21 -2.19 + 77. D(C 7,N 6,C 4,C 5) -0.00 0.000052 -0.14 -0.14 + 78. D(C 7,N 6,C 4,C 3) -179.64 0.000283 0.04 -179.59 + 79. D(H 14,C 7,N 6,C 4) 179.99 0.000150 0.01 180.00 + 80. D(N 8,C 7,N 6,C 12) -177.82 -0.000583 0.40 -177.42 + 81. D(N 8,C 7,N 6,C 4) -0.09 0.000166 0.10 0.01 + 82. D(H 14,C 7,N 6,C 12) 2.25 -0.000598 0.31 2.57 + 83. D(C 5,N 8,C 7,H 14) -179.93 -0.000285 0.07 -179.86 + 84. D(C 5,N 8,C 7,N 6) 0.14 -0.000308 -0.01 0.13 + 85. D(C 7,N 8,C 5,C 4) -0.14 0.000334 -0.08 -0.22 + 86. D(C 7,N 8,C 5,N 2) -178.06 0.001056 -1.42 -179.48 + 87. D(H 16,C 12,N 6,C 4) -70.79 0.004620 -2.02 -72.82 + 88. D(H 15,C 12,N 6,C 7) -138.67 -0.000753 0.23 -138.44 + 89. D(H 15,C 12,N 6,C 4) 44.11 -0.001535 0.57 44.68 + 90. D(H 13,C 12,N 6,C 7) -18.40 -0.000783 0.43 -17.97 + 91. D(H 13,C 12,N 6,C 4) 164.38 -0.001565 0.77 165.15 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.716 %) +Internal coordinates : 0.000 s ( 1.039 %) +B/P matrices and projection : 0.001 s (23.043 %) +Hessian update/contruction : 0.000 s ( 8.312 %) +Making the step : 0.002 s (38.628 %) +Converting the step to Cartesian: 0.000 s ( 2.748 %) +Storing new data : 0.000 s ( 1.316 %) +Checking convergence : 0.000 s ( 1.385 %) +Final printing : 0.001 s (22.789 %) +Total time : 0.004 s + +Time for energy+gradient : 32.196 s +Time for complete geometry iter : 32.231 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.493488 0.638392 -0.221689 + C 1.690573 -0.752152 -0.254320 + N 0.514880 -1.502253 -0.304409 + C 0.301078 1.367723 0.009481 + C -0.822966 0.466931 0.061409 + C -0.708204 -0.915046 -0.081230 + N -2.169771 0.699977 0.258865 + C -2.763146 -0.532131 0.219524 + N -1.908295 -1.535757 0.013835 + H 2.343059 1.193138 -0.346618 + O 2.801840 -1.259476 -0.262650 + O 0.292278 2.592441 0.131273 + C -2.807558 1.968095 0.514398 + H -3.903144 1.902804 0.369638 + H -3.845110 -0.668814 0.347695 + H -2.418949 2.747288 -0.159520 + H -2.605284 2.343227 1.538364 + H 0.589211 -2.499136 -0.505059 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.822284 1.206387 -0.418931 + 1 C 6.0000 0 12.011 3.194719 -1.421361 -0.480595 + 2 N 7.0000 0 14.007 0.972982 -2.838846 -0.575249 + 3 C 6.0000 0 12.011 0.568954 2.584622 0.017916 + 4 C 6.0000 0 12.011 -1.555181 0.882373 0.116046 + 5 C 6.0000 0 12.011 -1.338312 -1.729186 -0.153502 + 6 N 7.0000 0 14.007 -4.100273 1.322765 0.489185 + 7 C 6.0000 0 12.011 -5.221589 -1.005582 0.414840 + 8 N 7.0000 0 14.007 -3.606155 -2.902160 0.026145 + 9 H 1.0000 0 1.008 4.427740 2.254703 -0.655013 + 10 O 8.0000 0 15.999 5.294710 -2.380065 -0.496337 + 11 O 8.0000 0 15.999 0.552325 4.899003 0.248070 + 12 C 6.0000 0 12.011 -5.305516 3.719160 0.972071 + 13 H 1.0000 0 1.008 -7.375872 3.595778 0.698515 + 14 H 1.0000 0 1.008 -7.266205 -1.263876 0.657049 + 15 H 1.0000 0 1.008 -4.571151 5.191621 -0.301450 + 16 H 1.0000 0 1.008 -4.923273 4.428058 2.907087 + 17 H 1.0000 0 1.008 1.113447 -4.722683 -0.954423 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.404820178196 0.00000000 0.00000000 + N 2 1 0 1.395497373467 114.49994497 0.00000000 + C 1 2 3 1.416759154131 129.15515330 12.69789292 + C 4 1 2 1.441387023936 109.90783851 352.80616575 + C 3 2 1 1.374974751844 120.93335627 348.35201266 + N 5 4 1 1.381007584947 131.31602081 180.10414594 + C 7 5 4 1.368112847585 105.47925609 180.48072224 + N 8 7 5 1.334294572926 113.82617624 0.02938740 + H 1 2 3 1.022310882348 114.68941458 190.00395392 + O 2 1 3 1.221623124161 122.60495534 178.73339395 + O 4 1 2 1.230789749869 122.30403911 173.20500219 + C 7 5 4 1.442287213449 127.22581404 357.89662627 + H 13 7 5 1.107034516877 111.26047622 165.10626485 + H 8 7 5 1.098069735825 122.41864349 179.98775837 + H 13 7 5 1.101056209561 110.95932947 44.68260486 + H 13 7 5 1.109119303140 112.35252397 287.28792453 + H 3 2 1 1.019589518549 118.11148640 168.75045789 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.654725404197 0.00000000 0.00000000 + N 2 1 0 2.637107856460 114.49994497 0.00000000 + C 1 2 3 2.677286799034 129.15515330 12.69789292 + C 4 1 2 2.723826728227 109.90783851 352.80616575 + C 3 2 1 2.598325722042 120.93335627 348.35201266 + N 5 4 1 2.609726124417 131.31602081 180.10414594 + C 7 5 4 2.585358602235 105.47925609 180.48072224 + N 8 7 5 2.521451324808 113.82617624 0.02938740 + H 1 2 3 1.931887591365 114.68941458 190.00395392 + O 2 1 3 2.308533143530 122.60495534 178.73339395 + O 4 1 2 2.325855555689 122.30403911 173.20500219 + C 7 5 4 2.725527839875 127.22581404 357.89662627 + H 13 7 5 2.091992057696 111.26047622 165.10626485 + H 8 7 5 2.075051076657 122.41864349 179.98775837 + H 13 7 5 2.080694694124 110.95932947 44.68260486 + H 13 7 5 2.095931732780 112.35252397 287.28792453 + H 3 2 1 1.926744959074 118.11148640 168.75045789 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 3639 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9576 + la=0 lb=0: 1033 shell pairs + la=1 lb=0: 1299 shell pairs + la=1 lb=1: 427 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 323 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.38 + MB left = 4087.62 + 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= 695.699697738591 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 ... 91536 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5085 +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: 38.5 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: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6594398302759146 0.00e+00 2.84e-04 5.49e-03 2.41e-02 0.700 1.8 + 2 -600.6605058298853237 -1.07e-03 2.50e-04 4.94e-03 1.87e-02 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -600.6613076949297465 -8.02e-04 1.88e-04 3.81e-03 1.36e-02 0.700 1.4 + 4 -600.6618681708330314 -5.60e-04 4.52e-04 9.32e-03 9.64e-03 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6631815556688707 -1.31e-03 2.41e-05 6.91e-04 3.21e-04 1.4 + *** Restarting incremental Fock matrix formation *** + 6 -600.6631824002467965 -8.45e-07 3.09e-05 1.08e-03 1.65e-04 2.0 + 7 -600.6631795399048315 2.86e-06 2.14e-05 8.12e-04 4.72e-04 1.5 + 8 -600.6631831688462171 -3.63e-06 1.26e-05 3.48e-04 5.57e-05 1.4 + 9 -600.6631828457454958 3.23e-07 8.38e-06 1.96e-04 1.21e-04 1.3 + 10 -600.6631832792033947 -4.33e-07 3.88e-06 1.12e-04 1.96e-05 1.2 + 11 -600.6631832491500518 3.01e-08 2.53e-06 7.66e-05 3.08e-05 1.4 + 12 -600.6631832917171323 -4.26e-08 1.04e-06 2.70e-05 4.22e-06 1.1 + 13 -600.6631832904251951 1.29e-09 8.10e-07 2.43e-05 9.72e-06 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66318329298178 Eh -16344.87617 eV + +Components: +Nuclear Repulsion : 695.69969773859134 Eh 18930.95121 eV +Electronic Energy : -1296.36288103157312 Eh -35275.82738 eV +One Electron Energy: -2197.51206773275999 Eh -59797.34340 eV +Two Electron Energy: 901.14918670118675 Eh 24521.51602 eV + +Virial components: +Potential Energy : -1195.88944864630912 Eh -32541.80629 eV +Kinetic Energy : 595.22626535332734 Eh 16196.93012 eV +Virial Ratio : 2.00913420367367 + +DFT components: +N(Alpha) : 43.000022565624 electrons +N(Beta) : 43.000022565624 electrons +N(Total) : 86.000045131249 electrons +E(X) : -75.966827308809 Eh +E(C) : -2.946380680337 Eh +E(XC) : -78.913207989146 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.2919e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4343e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.0950e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2065e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.7249e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3677e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 19 sec +Finished LeanSCF after 19.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021606034 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.684789326600 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 ( 7.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000310014 0.000113346 -0.000034090 + 2 C : 0.000378218 -0.000164702 -0.000043016 + 3 N : 0.000214676 -0.000296289 -0.000058168 + 4 C : 0.000261458 0.000350979 -0.000010525 + 5 C : -0.000274339 -0.000096317 0.000016599 + 6 C : -0.000565447 -0.000110627 0.000053185 + 7 N : -0.000318719 -0.000024685 0.000033327 + 8 C : 0.000200474 -0.000143179 -0.000043332 + 9 N : -0.000288834 -0.000372022 -0.000005055 + 10 H : 0.000159132 0.000087182 -0.000020671 + 11 O : 0.000349506 -0.000164979 -0.000020913 + 12 O : 0.000235589 0.000465688 0.000004596 + 13 C : -0.000387249 0.000353993 0.000094679 + 14 H : -0.000077858 0.000073661 0.000011868 + 15 H : -0.000083378 -0.000060022 0.000004206 + 16 H : -0.000080569 0.000099628 -0.000003096 + 17 H : -0.000086304 0.000088127 0.000061261 + 18 H : 0.000053629 -0.000199780 -0.000040856 + +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 ... 0.0015034061 +RMS gradient ... 0.0002045877 +MAX gradient ... 0.0005654466 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.005421428 0.000431887 -0.000906078 + 2 C : -0.006337450 0.003853330 0.002942975 + 3 N : 0.001709283 -0.003634048 -0.001788412 + 4 C : -0.001250262 -0.004830445 0.001356320 + 5 C : -0.003507559 -0.002644902 -0.002217507 + 6 C : -0.001324604 0.001483022 0.004007670 + 7 N : 0.006677460 0.006266223 -0.000729794 + 8 C : 0.002904954 0.001829140 -0.000355855 + 9 N : 0.001205236 0.000932754 0.001008214 + 10 H : -0.001661554 -0.000293668 -0.004174018 + 11 O : -0.000541847 -0.000378422 0.003855500 + 12 O : -0.000754809 0.001444748 0.001447968 + 13 C : 0.002950629 -0.011513001 -0.002684751 + 14 H : -0.001148057 0.004192710 -0.000243074 + 15 H : 0.000413079 -0.002257106 -0.000130769 + 16 H : -0.002845539 -0.000107719 0.004283811 + 17 H : -0.000335378 0.003436605 -0.001656280 + 18 H : -0.001575009 0.001788893 -0.004015919 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000230983 -0.0000340807 -0.0000401701 + +Norm of the Cartesian gradient ... 0.0236635303 +RMS gradient ... 0.0032201986 +MAX gradient ... 0.0115130010 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.699 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.266 sec ( 2.7%) +RI-J Coulomb gradient .... 1.734 sec ( 17.9%) +XC gradient .... 7.624 sec ( 78.6%) + +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 .... -600.684789327 Eh +Current gradient norm .... 0.023663530 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 .... 0.933432912 +Lowest eigenvalues of augmented Hessian: + -0.003868880 0.016771419 0.016853983 0.017157649 0.017758353 +Length of the computed step .... 0.384336139 +The final length of the internal step .... 0.384336139 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0402893746 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0494373509 RMS(Int)= 1.6079609755 + Iter 5: RMS(Cart)= 0.0000000550 RMS(Int)= 0.0000000443 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002220184 +Previously predicted energy change .... -0.006365764 +Actually observed energy change .... -0.006716452 +Ratio of predicted to observed change .... 1.055089601 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0067164517 0.0000050000 NO + RMS gradient 0.0019060840 0.0001000000 NO + MAX gradient 0.0049849802 0.0003000000 NO + RMS step 0.0402893746 0.0020000000 NO + MAX step 0.1390847680 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0087 Max(Angles) 1.96 + Max(Dihed) 7.97 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4048 -0.002141 0.0003 1.4051 + 2. B(N 2,C 1) 1.3955 -0.001618 -0.0010 1.3945 + 3. B(C 3,N 0) 1.4168 -0.000475 -0.0017 1.4150 + 4. B(C 4,C 3) 1.4414 -0.002526 0.0019 1.4433 + 5. B(C 5,C 4) 1.3941 -0.002249 0.0019 1.3959 + 6. B(C 5,N 2) 1.3750 -0.002428 0.0001 1.3750 + 7. B(N 6,C 4) 1.3810 -0.004895 0.0041 1.3851 + 8. B(C 7,N 6) 1.3681 0.000028 -0.0022 1.3659 + 9. B(N 8,C 7) 1.3343 -0.002538 0.0006 1.3349 + 10. B(N 8,C 5) 1.3545 -0.004242 0.0023 1.3568 + 11. B(H 9,N 0) 1.0223 -0.001030 0.0012 1.0235 + 12. B(O 10,C 1) 1.2216 -0.000362 0.0001 1.2217 + 13. B(O 11,C 3) 1.2308 0.001586 -0.0003 1.2305 + 14. B(C 12,N 6) 1.4423 -0.002954 0.0087 1.4510 + 15. B(H 13,C 12) 1.1070 0.000921 0.0008 1.1078 + 16. B(H 14,C 7) 1.0981 -0.000141 0.0006 1.0987 + 17. B(H 15,C 12) 1.1011 -0.003703 0.0037 1.1048 + 18. B(H 16,C 12) 1.1091 -0.000428 -0.0009 1.1082 + 19. B(H 17,N 2) 1.0196 -0.001074 0.0010 1.0206 + 20. A(C 1,N 0,C 3) 129.16 -0.003241 1.65 130.81 + 21. A(C 1,N 0,H 9) 114.69 0.001862 -0.95 113.74 + 22. A(C 3,N 0,H 9) 116.11 0.001399 -0.72 115.39 + 23. A(N 2,C 1,O 10) 122.88 -0.002082 0.51 123.39 + 24. A(N 0,C 1,O 10) 122.60 -0.001087 0.27 122.88 + 25. A(N 0,C 1,N 2) 114.50 0.003157 -0.74 113.76 + 26. A(C 1,N 2,H 17) 118.11 0.002188 -1.06 117.05 + 27. A(C 5,N 2,H 17) 120.95 -0.000007 -0.30 120.66 + 28. A(C 1,N 2,C 5) 120.93 -0.002180 1.35 122.29 + 29. A(N 0,C 3,C 4) 109.91 0.000735 -0.39 109.52 + 30. A(C 4,C 3,O 11) 127.79 -0.001423 0.35 128.13 + 31. A(N 0,C 3,O 11) 122.30 0.000688 0.05 122.35 + 32. A(C 3,C 4,N 6) 131.32 -0.001626 0.26 131.57 + 33. A(C 3,C 4,C 5) 123.48 0.000574 -0.05 123.43 + 34. A(C 5,C 4,N 6) 105.20 0.001052 -0.20 105.00 + 35. A(N 2,C 5,C 4) 120.88 0.000525 -0.08 120.80 + 36. A(C 4,C 5,N 8) 111.97 0.000940 0.03 112.01 + 37. A(N 2,C 5,N 8) 127.15 -0.001471 0.09 127.24 + 38. A(C 7,N 6,C 12) 127.24 -0.001582 0.66 127.90 + 39. A(C 4,N 6,C 12) 127.23 0.003481 -0.78 126.45 + 40. A(C 4,N 6,C 7) 105.48 -0.001888 0.11 105.59 + 41. A(N 6,C 7,N 8) 113.83 0.001315 0.10 113.93 + 42. A(N 8,C 7,H 14) 123.76 -0.003034 0.64 124.40 + 43. A(N 6,C 7,H 14) 122.42 0.001719 -0.75 121.67 + 44. A(C 5,N 8,C 7) 103.52 -0.001418 -0.04 103.48 + 45. A(H 15,C 12,H 16) 105.15 -0.004820 1.96 107.11 + 46. A(H 13,C 12,H 16) 108.73 -0.002553 0.46 109.20 + 47. A(N 6,C 12,H 16) 112.35 0.003006 -0.94 111.41 + 48. A(H 13,C 12,H 15) 108.12 -0.004040 1.38 109.50 + 49. A(N 6,C 12,H 15) 110.96 0.002545 -0.52 110.43 + 50. A(N 6,C 12,H 13) 111.26 0.004985 -1.82 109.44 + 51. D(N 2,C 1,N 0,C 3) 12.70 0.002142 -6.08 6.61 + 52. D(N 2,C 1,N 0,H 9) -170.00 0.002757 -7.97 -177.97 + 53. D(O 10,C 1,N 0,H 9) 8.74 0.002117 -6.98 1.75 + 54. D(O 10,C 1,N 0,C 3) -168.57 0.001503 -5.10 -173.67 + 55. D(H 17,N 2,C 1,N 0) 168.75 -0.002660 7.32 176.07 + 56. D(C 5,N 2,C 1,N 0) -11.65 -0.002520 6.55 -5.10 + 57. D(C 5,N 2,C 1,O 10) 169.62 -0.001893 5.57 175.19 + 58. D(H 17,N 2,C 1,O 10) -9.98 -0.002033 6.34 -3.63 + 59. D(O 11,C 3,N 0,H 9) -4.07 -0.001346 4.38 0.31 + 60. D(O 11,C 3,N 0,C 1) 173.21 -0.000716 2.49 175.69 + 61. D(C 4,C 3,N 0,C 1) -7.19 -0.000744 2.66 -4.54 + 62. D(C 4,C 3,N 0,H 9) 175.53 -0.001374 4.55 180.09 + 63. D(N 6,C 4,C 3,N 0) -179.90 0.000143 -0.45 -180.35 + 64. D(C 5,C 4,C 3,O 11) -179.61 0.000142 -0.10 -179.72 + 65. D(C 5,C 4,C 3,N 0) 0.81 0.000160 -0.28 0.53 + 66. D(N 6,C 4,C 3,O 11) -0.32 0.000124 -0.27 -0.60 + 67. D(N 8,C 5,C 4,N 6) 0.20 0.000015 0.01 0.21 + 68. D(N 2,C 5,C 4,N 6) 179.56 -0.000474 1.23 180.79 + 69. D(N 2,C 5,C 4,C 3) -0.99 -0.000504 1.10 0.11 + 70. D(N 8,C 5,N 2,H 17) 5.67 0.001077 -3.44 2.23 + 71. D(N 8,C 5,N 2,C 1) -173.92 0.000924 -2.66 -176.58 + 72. D(N 8,C 5,C 4,C 3) 179.65 -0.000015 -0.12 179.53 + 73. D(C 4,C 5,N 2,H 17) -173.59 0.001626 -4.87 -178.46 + 74. D(C 4,C 5,N 2,C 1) 6.82 0.001473 -4.09 2.73 + 75. D(C 12,N 6,C 4,C 5) 177.29 0.000123 -0.13 177.15 + 76. D(C 12,N 6,C 4,C 3) -2.10 0.000137 0.02 -2.09 + 77. D(C 7,N 6,C 4,C 5) -0.13 -0.000040 -0.07 -0.20 + 78. D(C 7,N 6,C 4,C 3) -179.52 -0.000026 0.08 -179.44 + 79. D(H 14,C 7,N 6,C 4) 179.99 0.000035 0.16 180.14 + 80. D(N 8,C 7,N 6,C 12) -177.39 -0.000274 0.22 -177.17 + 81. D(N 8,C 7,N 6,C 4) 0.03 0.000062 0.11 0.14 + 82. D(H 14,C 7,N 6,C 12) 2.57 -0.000301 0.26 2.83 + 83. D(C 5,N 8,C 7,H 14) -179.87 -0.000030 -0.15 -180.02 + 84. D(C 5,N 8,C 7,N 6) 0.09 -0.000055 -0.10 -0.01 + 85. D(C 7,N 8,C 5,C 4) -0.18 0.000027 0.05 -0.12 + 86. D(C 7,N 8,C 5,N 2) -179.49 0.000536 -1.25 -180.74 + 87. D(H 16,C 12,N 6,C 4) -72.71 0.001858 -1.18 -73.89 + 88. D(H 15,C 12,N 6,C 7) -138.45 -0.000353 0.26 -138.19 + 89. D(H 15,C 12,N 6,C 4) 44.68 -0.000588 0.36 45.04 + 90. D(H 13,C 12,N 6,C 7) -18.02 -0.000395 0.37 -17.65 + 91. D(H 13,C 12,N 6,C 4) 165.11 -0.000630 0.47 165.58 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.063 %) +Internal coordinates : 0.000 s ( 0.051 %) +B/P matrices and projection : 0.003 s ( 4.637 %) +Hessian update/contruction : 0.058 s (92.530 %) +Making the step : 0.001 s ( 1.403 %) +Converting the step to Cartesian: 0.000 s ( 0.201 %) +Storing new data : 0.000 s ( 0.084 %) +Checking convergence : 0.000 s ( 0.101 %) +Final printing : 0.001 s ( 0.929 %) +Total time : 0.063 s + +Time for energy+gradient : 31.008 s +Time for complete geometry iter : 31.135 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.485611 0.632351 -0.213108 + C 1.696893 -0.753911 -0.297871 + N 0.517645 -1.497068 -0.282067 + C 0.299895 1.372339 0.008360 + C -0.827231 0.471446 0.056513 + C -0.711174 -0.912556 -0.085433 + N -2.179148 0.699290 0.253518 + C -2.768610 -0.532372 0.212969 + N -1.912280 -1.536212 0.010093 + H 2.346010 1.184700 -0.260219 + O 2.808321 -1.253618 -0.385433 + O 0.300216 2.596912 0.129161 + C -2.808858 1.980815 0.511581 + H -3.903214 1.888211 0.366563 + H -3.852808 -0.657417 0.339517 + H -2.410528 2.750807 -0.173280 + H -2.608286 2.328145 1.544648 + H 0.601525 -2.506611 -0.406523 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.807398 1.194970 -0.402717 + 1 C 6.0000 0 12.011 3.206664 -1.424685 -0.562895 + 2 N 7.0000 0 14.007 0.978207 -2.829049 -0.533030 + 3 C 6.0000 0 12.011 0.566720 2.593346 0.015798 + 4 C 6.0000 0 12.011 -1.563241 0.890905 0.106794 + 5 C 6.0000 0 12.011 -1.343924 -1.724481 -0.161445 + 6 N 7.0000 0 14.007 -4.117993 1.321466 0.479080 + 7 C 6.0000 0 12.011 -5.231915 -1.006037 0.402452 + 8 N 7.0000 0 14.007 -3.613685 -2.903021 0.019072 + 9 H 1.0000 0 1.008 4.433316 2.238759 -0.491743 + 10 O 8.0000 0 15.999 5.306958 -2.368995 -0.728362 + 11 O 8.0000 0 15.999 0.567326 4.907453 0.244079 + 12 C 6.0000 0 12.011 -5.307971 3.743199 0.966748 + 13 H 1.0000 0 1.008 -7.376006 3.568202 0.692703 + 14 H 1.0000 0 1.008 -7.280753 -1.242339 0.641595 + 15 H 1.0000 0 1.008 -4.555237 5.198272 -0.327452 + 16 H 1.0000 0 1.008 -4.928945 4.399556 2.918962 + 17 H 1.0000 0 1.008 1.136717 -4.736809 -0.768218 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.404829681268 0.00000000 0.00000000 + N 2 1 0 1.393973054678 113.46327936 0.00000000 + C 1 2 3 1.415115919878 130.65216054 6.68926087 + C 4 1 2 1.443724995490 109.45495816 355.66108150 + C 3 2 1 1.374886953592 122.07709150 354.74918959 + N 5 4 1 1.385064148848 131.61472419 179.62704980 + C 7 5 4 1.366053086834 105.58344431 180.65316146 + N 8 7 5 1.334974121607 113.93470155 0.16538289 + H 1 2 3 1.023520937028 113.78579335 182.20486717 + O 2 1 3 1.221739137760 123.00752490 179.55647340 + O 4 1 2 1.230516752799 122.38033218 175.82972953 + C 7 5 4 1.451012667928 126.45388131 358.00408856 + H 13 7 5 1.107800981175 109.36605198 165.55041067 + H 8 7 5 1.098697795475 121.66887386 180.13342022 + H 13 7 5 1.104802878104 110.41543418 45.03498731 + H 13 7 5 1.108193849519 111.34958681 286.18555760 + H 3 2 1 1.020638081216 117.15631337 175.84019105 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.654743362400 0.00000000 0.00000000 + N 2 1 0 2.634227311407 113.46327936 0.00000000 + C 1 2 3 2.674181536321 130.65216054 6.68926087 + C 4 1 2 2.728244854174 109.45495816 355.66108150 + C 3 2 1 2.598159807390 122.07709150 354.74918959 + N 5 4 1 2.617391919235 131.61472419 179.62704980 + C 7 5 4 2.581466218514 105.58344431 180.65316146 + N 8 7 5 2.522735485710 113.93470155 0.16538289 + H 1 2 3 1.934174263317 113.78579335 182.20486717 + O 2 1 3 2.308752377459 123.00752490 179.55647340 + O 4 1 2 2.325339665991 122.38033218 175.82972953 + C 7 5 4 2.742016559235 126.45388131 358.00408856 + H 13 7 5 2.093440465309 109.36605198 165.55041067 + H 8 7 5 2.076237937390 121.66887386 180.13342022 + H 13 7 5 2.087774871585 110.41543418 45.03498731 + H 13 7 5 2.094182878886 111.34958681 286.18555760 + H 3 2 1 1.928726455349 117.15631337 175.84019105 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 3637 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9572 + la=0 lb=0: 1031 shell pairs + la=1 lb=0: 1299 shell pairs + la=1 lb=1: 427 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 323 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.37 + MB left = 4087.63 + 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= 694.961524525915 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.327e-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 ... 1442 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5084 +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: 38.5 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: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6596323101779262 0.00e+00 2.83e-04 9.24e-03 4.12e-02 0.700 1.6 + 2 -600.6613236321921931 -1.69e-03 2.57e-04 8.72e-03 3.18e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6626171578824369 -1.29e-03 1.96e-04 6.76e-03 2.31e-02 0.700 1.3 + 4 -600.6635293437383325 -9.12e-04 4.77e-04 1.64e-02 1.64e-02 0.000 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6656606876487103 -2.13e-03 3.49e-05 8.07e-04 5.33e-04 1.5 + *** Restarting incremental Fock matrix formation *** + 6 -600.6656601784665099 5.09e-07 8.78e-05 2.39e-03 2.59e-04 1.7 + 7 -600.6656356355748585 2.45e-05 6.94e-05 1.92e-03 9.23e-04 1.3 + 8 -600.6656630602893756 -2.74e-05 1.18e-05 3.01e-04 6.23e-05 1.4 + 9 -600.6656626260036091 4.34e-07 8.63e-06 2.46e-04 1.82e-04 1.2 + 10 -600.6656631272838922 -5.01e-07 4.34e-06 1.50e-04 2.14e-05 1.1 + 11 -600.6656630844121310 4.29e-08 2.86e-06 1.03e-04 4.11e-05 1.1 + 12 -600.6656631428244282 -5.84e-08 7.51e-07 3.60e-05 2.96e-06 1.0 + 13 -600.6656631393321959 3.49e-09 5.04e-07 2.55e-05 7.12e-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 : -600.66566314317936 Eh -16344.94366 eV + +Components: +Nuclear Repulsion : 694.96152452591457 Eh 18910.86449 eV +Electronic Energy : -1295.62718766909393 Eh -35255.80815 eV +One Electron Energy: -2196.03149844153631 Eh -59757.05506 eV +Two Electron Energy: 900.40431077244250 Eh 24501.24692 eV + +Virial components: +Potential Energy : -1195.85524319450451 Eh -32540.87551 eV +Kinetic Energy : 595.18958005132515 Eh 16195.93186 eV +Virial Ratio : 2.00920056949146 + +DFT components: +N(Alpha) : 43.000023630063 electrons +N(Beta) : 43.000023630063 electrons +N(Total) : 86.000047260125 electrons +E(X) : -75.957984927305 Eh +E(C) : -2.945749536791 Eh +E(XC) : -78.903734464095 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.4922e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.5457e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.0391e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.3306e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.1174e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3471e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 17 sec +Finished LeanSCF after 17.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021579023 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.687242165919 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 : 0.000306832 0.000110153 -0.000036694 + 2 C : 0.000382675 -0.000164886 -0.000050429 + 3 N : 0.000215697 -0.000292619 -0.000057511 + 4 C : 0.000262215 0.000352455 -0.000007915 + 5 C : -0.000253510 -0.000084155 0.000015453 + 6 C : -0.000529010 -0.000126188 0.000047778 + 7 N : -0.000326084 -0.000018190 0.000033652 + 8 C : 0.000147373 -0.000146768 -0.000037927 + 9 N : -0.000289613 -0.000374707 -0.000005042 + 10 H : 0.000159180 0.000085684 -0.000010503 + 11 O : 0.000346193 -0.000162497 -0.000037163 + 12 O : 0.000237526 0.000464577 0.000005690 + 13 C : -0.000386276 0.000355190 0.000094122 + 14 H : -0.000076894 0.000074065 0.000011948 + 15 H : -0.000084699 -0.000059984 0.000003932 + 16 H : -0.000080903 0.000099126 -0.000002158 + 17 H : -0.000086274 0.000088598 0.000060972 + 18 H : 0.000055569 -0.000199856 -0.000028204 + +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 ... 0.0014823024 +RMS gradient ... 0.0002017158 +MAX gradient ... 0.0005290099 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.002755631 -0.002402369 -0.001206510 + 2 C : -0.000581432 0.000410903 0.000719553 + 3 N : 0.000263801 0.003049133 0.000492683 + 4 C : 0.001320372 -0.001595953 0.000400454 + 5 C : -0.000092736 -0.001661637 -0.001335650 + 6 C : -0.001570583 -0.000781626 0.000372184 + 7 N : 0.000745425 0.001116420 0.000334560 + 8 C : 0.003637280 0.001057734 -0.000665454 + 9 N : -0.000122007 -0.000050764 0.000820512 + 10 H : -0.000458812 -0.000412088 -0.000940750 + 11 O : 0.000942909 -0.000475018 0.001581139 + 12 O : -0.000692535 0.001821863 0.000766965 + 13 C : 0.002514636 -0.002589755 -0.000028162 + 14 H : -0.001309053 0.000731863 -0.000223079 + 15 H : -0.000064793 -0.000811846 -0.000004323 + 16 H : -0.000954216 0.000719669 0.001137283 + 17 H : -0.000415987 0.001060797 -0.000744593 + 18 H : -0.000406639 0.000812671 -0.001476814 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000168618 -0.0000056932 -0.0001045770 + +Norm of the Cartesian gradient ... 0.0093762075 +RMS gradient ... 0.0012759402 +MAX gradient ... 0.0036372798 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.566 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.315 sec ( 3.3%) +RI-J Coulomb gradient .... 1.686 sec ( 17.6%) +XC gradient .... 7.534 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 .... -600.687242166 Eh +Current gradient norm .... 0.009376208 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 .... 0.981819865 +Lowest eigenvalues of augmented Hessian: + -0.000669927 0.014099221 0.016807294 0.017112287 0.017470838 +Length of the computed step .... 0.193329812 +The final length of the internal step .... 0.193329812 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0202664711 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0292343368 RMS(Int)= 1.3122348911 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000347483 +Previously predicted energy change .... -0.002220184 +Actually observed energy change .... -0.002452839 +Ratio of predicted to observed change .... 1.104790780 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0024528393 0.0000050000 NO + RMS gradient 0.0008783578 0.0001000000 NO + MAX gradient 0.0020074471 0.0003000000 NO + RMS step 0.0202664711 0.0020000000 NO + MAX step 0.0655361952 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0026 Max(Angles) 0.66 + Max(Dihed) 3.75 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) 1.4048 -0.002007 0.0026 1.4074 + 2. B(N 2,C 1) 1.3940 -0.002001 0.0023 1.3962 + 3. B(C 3,N 0) 1.4151 -0.001127 0.0011 1.4162 + 4. B(C 4,C 3) 1.4437 -0.001275 0.0014 1.4451 + 5. B(C 5,C 4) 1.3961 -0.001059 0.0010 1.3971 + 6. B(C 5,N 2) 1.3749 -0.001670 0.0014 1.3762 + 7. B(N 6,C 4) 1.3851 -0.001623 0.0016 1.3867 + 8. B(C 7,N 6) 1.3661 -0.000655 0.0002 1.3663 + 9. B(N 8,C 7) 1.3350 -0.001412 0.0011 1.3360 + 10. B(N 8,C 5) 1.3567 -0.001906 0.0018 1.3585 + 11. B(H 9,N 0) 1.0235 -0.000564 0.0008 1.0243 + 12. B(O 10,C 1) 1.2217 0.000939 -0.0007 1.2210 + 13. B(O 11,C 3) 1.2305 0.001889 -0.0011 1.2294 + 14. B(C 12,N 6) 1.4510 0.000026 0.0017 1.4527 + 15. B(H 13,C 12) 1.1078 0.001262 -0.0016 1.1062 + 16. B(H 14,C 7) 1.0987 0.000156 -0.0002 1.0985 + 17. B(H 15,C 12) 1.1048 -0.000548 -0.0002 1.1046 + 18. B(H 16,C 12) 1.1082 -0.000438 0.0004 1.1086 + 19. B(H 17,N 2) 1.0206 -0.000658 0.0009 1.0215 + 20. A(C 1,N 0,C 3) 130.65 0.001277 0.13 130.79 + 21. A(C 1,N 0,H 9) 113.79 -0.000840 -0.06 113.73 + 22. A(C 3,N 0,H 9) 115.43 -0.000454 -0.11 115.32 + 23. A(N 2,C 1,O 10) 123.53 0.000593 -0.10 123.43 + 24. A(N 0,C 1,O 10) 123.01 0.000583 -0.13 122.88 + 25. A(N 0,C 1,N 2) 113.46 -0.001176 0.20 113.66 + 26. A(C 1,N 2,H 17) 117.16 -0.000372 -0.15 117.01 + 27. A(C 5,N 2,H 17) 120.76 -0.000766 0.04 120.80 + 28. A(C 1,N 2,C 5) 122.08 0.001138 0.10 122.18 + 29. A(N 0,C 3,C 4) 109.45 -0.000910 0.12 109.57 + 30. A(C 4,C 3,O 11) 128.16 -0.000430 0.09 128.25 + 31. A(N 0,C 3,O 11) 122.38 0.001340 -0.21 122.17 + 32. A(C 3,C 4,N 6) 131.61 -0.000635 0.12 131.73 + 33. A(C 3,C 4,C 5) 123.39 0.000271 -0.04 123.35 + 34. A(C 5,C 4,N 6) 104.99 0.000362 -0.08 104.91 + 35. A(N 2,C 5,C 4) 120.68 -0.000677 0.10 120.78 + 36. A(C 4,C 5,N 8) 112.02 0.000749 -0.09 111.93 + 37. A(N 2,C 5,N 8) 127.29 -0.000073 -0.06 127.24 + 38. A(C 7,N 6,C 12) 127.90 -0.000025 0.14 128.04 + 39. A(C 4,N 6,C 12) 126.45 0.001437 -0.33 126.12 + 40. A(C 4,N 6,C 7) 105.58 -0.001412 0.20 105.78 + 41. A(N 6,C 7,N 8) 113.93 0.001621 -0.20 113.73 + 42. A(N 8,C 7,H 14) 124.40 -0.001639 0.36 124.75 + 43. A(N 6,C 7,H 14) 121.67 0.000018 -0.16 121.51 + 44. A(C 5,N 8,C 7) 103.47 -0.001320 0.17 103.64 + 45. A(H 15,C 12,H 16) 107.11 -0.001665 0.66 107.77 + 46. A(H 13,C 12,H 16) 109.09 -0.000838 0.19 109.28 + 47. A(N 6,C 12,H 16) 111.35 0.001291 -0.42 110.93 + 48. A(H 13,C 12,H 15) 109.47 -0.001222 0.46 109.93 + 49. A(N 6,C 12,H 15) 110.42 0.001727 -0.44 109.98 + 50. A(N 6,C 12,H 13) 109.37 0.000601 -0.40 108.96 + 51. D(N 2,C 1,N 0,C 3) 6.69 0.000885 -3.52 3.17 + 52. D(N 2,C 1,N 0,H 9) -177.80 0.000582 -2.64 -180.44 + 53. D(O 10,C 1,N 0,H 9) 1.76 0.000620 -2.87 -1.11 + 54. D(O 10,C 1,N 0,C 3) -173.75 0.000924 -3.75 -177.51 + 55. D(H 17,N 2,C 1,N 0) 175.84 -0.000790 3.47 179.31 + 56. D(C 5,N 2,C 1,N 0) -5.25 -0.000777 3.19 -2.06 + 57. D(C 5,N 2,C 1,O 10) 175.20 -0.000815 3.42 178.61 + 58. D(H 17,N 2,C 1,O 10) -3.71 -0.000828 3.69 -0.02 + 59. D(O 11,C 3,N 0,H 9) 0.37 -0.000328 1.51 1.88 + 60. D(O 11,C 3,N 0,C 1) 175.83 -0.000647 2.38 178.21 + 61. D(C 4,C 3,N 0,C 1) -4.34 -0.000504 1.89 -2.45 + 62. D(C 4,C 3,N 0,H 9) -179.80 -0.000184 1.02 -178.78 + 63. D(N 6,C 4,C 3,N 0) 179.63 -0.000243 0.64 180.27 + 64. D(C 5,C 4,C 3,O 11) -179.58 0.000080 -0.50 -180.07 + 65. D(C 5,C 4,C 3,N 0) 0.61 -0.000077 0.04 0.64 + 66. D(N 6,C 4,C 3,O 11) -0.55 -0.000085 0.11 -0.45 + 67. D(N 8,C 5,C 4,N 6) 0.17 0.000070 -0.23 -0.06 + 68. D(N 2,C 5,C 4,N 6) -179.19 0.000191 -0.60 -179.79 + 69. D(N 2,C 5,C 4,C 3) 0.06 0.000054 -0.13 -0.07 + 70. D(N 8,C 5,N 2,H 17) 2.11 0.000610 -2.36 -0.26 + 71. D(N 8,C 5,N 2,C 1) -176.76 0.000592 -2.08 -178.84 + 72. D(N 8,C 5,C 4,C 3) 179.41 -0.000067 0.24 179.66 + 73. D(C 4,C 5,N 2,H 17) -178.64 0.000473 -1.91 -180.55 + 74. D(C 4,C 5,N 2,C 1) 2.49 0.000455 -1.62 0.87 + 75. D(C 12,N 6,C 4,C 5) 177.16 -0.000147 0.46 177.62 + 76. D(C 12,N 6,C 4,C 3) -2.00 -0.000005 -0.06 -2.06 + 77. D(C 7,N 6,C 4,C 5) -0.19 -0.000136 0.43 0.24 + 78. D(C 7,N 6,C 4,C 3) -179.35 0.000006 -0.09 -179.44 + 79. D(H 14,C 7,N 6,C 4) -179.87 -0.000007 0.06 -179.80 + 80. D(N 8,C 7,N 6,C 12) -177.13 0.000136 -0.50 -177.64 + 81. D(N 8,C 7,N 6,C 4) 0.17 0.000176 -0.49 -0.32 + 82. D(H 14,C 7,N 6,C 12) 2.83 -0.000047 0.05 2.88 + 83. D(C 5,N 8,C 7,H 14) 179.97 0.000056 -0.20 179.78 + 84. D(C 5,N 8,C 7,N 6) -0.06 -0.000132 0.34 0.28 + 85. D(C 7,N 8,C 5,C 4) -0.07 0.000034 -0.06 -0.14 + 86. D(C 7,N 8,C 5,N 2) 179.23 -0.000102 0.32 179.55 + 87. D(H 16,C 12,N 6,C 4) -73.81 0.000100 -0.14 -73.96 + 88. D(H 15,C 12,N 6,C 7) -138.20 -0.000066 0.17 -138.02 + 89. D(H 15,C 12,N 6,C 4) 45.03 -0.000031 0.14 45.18 + 90. D(H 13,C 12,N 6,C 7) -17.68 -0.000111 0.19 -17.50 + 91. D(H 13,C 12,N 6,C 4) 165.55 -0.000076 0.16 165.71 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.021 %) +Internal coordinates : 0.000 s ( 0.031 %) +B/P matrices and projection : 0.001 s ( 0.654 %) +Hessian update/contruction : 0.128 s (98.103 %) +Making the step : 0.001 s ( 0.604 %) +Converting the step to Cartesian: 0.000 s ( 0.080 %) +Storing new data : 0.000 s ( 0.035 %) +Checking convergence : 0.000 s ( 0.040 %) +Final printing : 0.001 s ( 0.431 %) +Total time : 0.130 s + +Time for energy+gradient : 28.755 s +Time for complete geometry iter : 28.921 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.488659 0.634017 -0.197159 + C 1.696995 -0.752055 -0.321477 + N 0.518868 -1.499324 -0.272084 + C 0.301460 1.373142 0.025807 + C -0.827413 0.471602 0.070816 + C -0.710517 -0.913347 -0.073514 + N -2.182952 0.697769 0.255724 + C -2.773913 -0.533557 0.216340 + N -1.914434 -1.536405 0.014421 + H 2.351042 1.186007 -0.225842 + O 2.803207 -1.246780 -0.471368 + O 0.303725 2.597162 0.140553 + C -2.810634 1.984462 0.502189 + H -3.902084 1.886737 0.350698 + H -3.859451 -0.653398 0.334197 + H -2.401136 2.742598 -0.188967 + H -2.614208 2.329070 1.537408 + H 0.606767 -2.512451 -0.368754 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.813159 1.198119 -0.372577 + 1 C 6.0000 0 12.011 3.206856 -1.421178 -0.607504 + 2 N 7.0000 0 14.007 0.980518 -2.833311 -0.514164 + 3 C 6.0000 0 12.011 0.569676 2.594863 0.048768 + 4 C 6.0000 0 12.011 -1.563584 0.891198 0.133823 + 5 C 6.0000 0 12.011 -1.342683 -1.725975 -0.138920 + 6 N 7.0000 0 14.007 -4.125182 1.318592 0.483248 + 7 C 6.0000 0 12.011 -5.241937 -1.008276 0.408822 + 8 N 7.0000 0 14.007 -3.617755 -2.903385 0.027252 + 9 H 1.0000 0 1.008 4.442826 2.241229 -0.426780 + 10 O 8.0000 0 15.999 5.297293 -2.356072 -0.890756 + 11 O 8.0000 0 15.999 0.573957 4.907926 0.265607 + 12 C 6.0000 0 12.011 -5.311328 3.750090 0.948999 + 13 H 1.0000 0 1.008 -7.373871 3.565416 0.662723 + 14 H 1.0000 0 1.008 -7.293306 -1.234743 0.631540 + 15 H 1.0000 0 1.008 -4.537489 5.182759 -0.357095 + 16 H 1.0000 0 1.008 -4.940136 4.401304 2.905280 + 17 H 1.0000 0 1.008 1.146623 -4.747843 -0.696844 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.407144296816 0.00000000 0.00000000 + N 2 1 0 1.396006684219 113.52820150 0.00000000 + C 1 2 3 1.416143494424 130.70329005 3.16013667 + C 4 1 2 1.445390729835 109.51837239 357.58184323 + C 3 2 1 1.376294399286 122.07581159 357.89899260 + N 5 4 1 1.386661638396 131.75191415 180.29354689 + C 7 5 4 1.366363190268 105.78171566 180.55905234 + N 8 7 5 1.336107065307 113.73661023 359.66971076 + H 1 2 3 1.024314190231 113.80929278 179.56936507 + O 2 1 3 1.221034025834 122.96178488 179.30955190 + O 4 1 2 1.229388921255 122.19480490 178.25543148 + C 7 5 4 1.452689974609 126.11960731 357.94169999 + H 13 7 5 1.106238911408 108.95505515 165.70888641 + H 8 7 5 1.098473677923 121.50925664 180.18541046 + H 13 7 5 1.104605789398 109.97287317 45.17027973 + H 13 7 5 1.108610181427 110.92825681 286.04560886 + H 3 2 1 1.021517054568 117.06027434 179.27375265 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.659117351892 0.00000000 0.00000000 + N 2 1 0 2.638070314297 113.52820150 0.00000000 + C 1 2 3 2.676123370795 130.70329005 3.16013667 + C 4 1 2 2.731392635898 109.51837239 357.58184323 + C 3 2 1 2.600819494301 122.07581159 357.89899260 + N 5 4 1 2.620410736983 131.75191415 180.29354689 + C 7 5 4 2.582052229077 105.78171566 180.55905234 + N 8 7 5 2.524876439027 113.73661023 359.66971076 + H 1 2 3 1.935673294627 113.80929278 179.56936507 + O 2 1 3 2.307419909025 122.96178488 179.30955190 + O 4 1 2 2.323208373249 122.19480490 178.25543148 + C 7 5 4 2.745186209504 126.11960731 357.94169999 + H 13 7 5 2.090488581249 108.95505515 165.70888641 + H 8 7 5 2.075814416596 121.50925664 180.18541046 + H 13 7 5 2.087402427906 109.97287317 45.17027973 + H 13 7 5 2.094969632174 110.92825681 286.04560886 + H 3 2 1 1.930387474264 117.06027434 179.27375265 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 3636 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9569 + la=0 lb=0: 1030 shell pairs + la=1 lb=0: 1299 shell pairs + la=1 lb=1: 427 shell pairs + la=2 lb=0: 488 shell pairs + la=2 lb=1: 322 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.37 + MB left = 4087.63 + 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= 694.442384961838 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.366e-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 ... 91534 +Total number of batches ... 1440 +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: 38.5 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: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6634053069865331 0.00e+00 1.67e-04 7.15e-03 2.94e-02 0.700 1.4 + 2 -600.6641494791081186 -7.44e-04 1.55e-04 6.61e-03 2.28e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6647194911713541 -5.70e-04 1.19e-04 5.08e-03 1.65e-02 0.700 1.4 + 4 -600.6651218020217584 -4.02e-04 2.90e-04 1.23e-02 1.17e-02 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6660601547685019 -9.38e-04 1.68e-05 4.57e-04 3.02e-04 1.4 + *** Restarting incremental Fock matrix formation *** + 6 -600.6660602232961992 -6.85e-08 4.17e-05 1.31e-03 1.43e-04 1.8 + 7 -600.6660554812058308 4.74e-06 3.23e-05 1.03e-03 4.90e-04 1.2 + 8 -600.6660608274619335 -5.35e-06 4.93e-06 1.22e-04 2.90e-05 1.1 + 9 -600.6660607531457572 7.43e-08 3.54e-06 9.03e-05 7.85e-05 1.1 + 10 -600.6660608381639577 -8.50e-08 1.68e-06 5.57e-05 6.70e-06 1.2 + 11 -600.6660608290048913 9.16e-09 1.11e-06 3.17e-05 1.24e-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 : -600.66606083988336 Eh -16344.95448 eV + +Components: +Nuclear Repulsion : 694.44238496183834 Eh 18896.73799 eV +Electronic Energy : -1295.10844580172170 Eh -35241.69246 eV +One Electron Energy: -2195.01121776110358 Eh -59729.29181 eV +Two Electron Energy: 899.90277195938188 Eh 24487.59935 eV + +Virial components: +Potential Energy : -1195.82650587560556 Eh -32540.09353 eV +Kinetic Energy : 595.16044503572232 Eh 16195.13905 eV +Virial Ratio : 2.00925064131880 + +DFT components: +N(Alpha) : 43.000023555367 electrons +N(Beta) : 43.000023555367 electrons +N(Total) : 86.000047110735 electrons +E(X) : -75.951320015657 Eh +E(C) : -2.945182008554 Eh +E(XC) : -78.896502024211 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.1591e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1689e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1054e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0192e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2399e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.2138e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021565341 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.687626180555 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 ( 7.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000308759 0.000111287 -0.000033747 + 2 C : 0.000384324 -0.000164396 -0.000056324 + 3 N : 0.000215902 -0.000294768 -0.000057537 + 4 C : 0.000263472 0.000353519 -0.000002250 + 5 C : -0.000227639 -0.000067310 0.000016306 + 6 C : -0.000470502 -0.000146493 0.000040190 + 7 N : -0.000332739 -0.000011335 0.000034948 + 8 C : 0.000068215 -0.000151239 -0.000026207 + 9 N : -0.000289852 -0.000375917 -0.000004257 + 10 H : 0.000158810 0.000085431 -0.000008023 + 11 O : 0.000344282 -0.000161195 -0.000049833 + 12 O : 0.000238172 0.000463630 0.000008528 + 13 C : -0.000385571 0.000356090 0.000090513 + 14 H : -0.000077145 0.000074213 0.000011043 + 15 H : -0.000087186 -0.000060115 0.000003873 + 16 H : -0.000080831 0.000099308 -0.000003129 + 17 H : -0.000086569 0.000088849 0.000059755 + 18 H : 0.000056101 -0.000199559 -0.000023849 + +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 ... 0.0014564896 +RMS gradient ... 0.0001982031 +MAX gradient ... 0.0004705023 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.002346542 -0.000728000 -0.001768577 + 2 C : 0.001278702 -0.000698543 0.001262265 + 3 N : -0.000022480 0.001957270 -0.000038558 + 4 C : 0.001169025 0.000157399 0.001516760 + 5 C : 0.000519106 -0.000430326 -0.000721606 + 6 C : -0.000473924 -0.000670189 -0.000371908 + 7 N : -0.000716634 0.000336716 -0.000199589 + 8 C : 0.000803179 0.000481725 0.000607215 + 9 N : -0.000533740 -0.000371880 0.000056628 + 10 H : 0.000234592 -0.000081232 0.000314087 + 11 O : 0.000257057 -0.000036499 -0.000160142 + 12 O : -0.000263751 0.000443819 -0.000200468 + 13 C : 0.001123846 -0.000080084 -0.000412349 + 14 H : -0.000285422 -0.000079359 -0.000088516 + 15 H : -0.000040622 -0.000268421 -0.000058917 + 16 H : -0.000456094 -0.000028964 0.000502995 + 17 H : -0.000170468 0.000187636 -0.000059182 + 18 H : -0.000075829 -0.000091068 -0.000180138 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000131478 -0.0000282207 -0.0001692009 + +Norm of the Cartesian gradient ... 0.0052230464 +RMS gradient ... 0.0007107666 +MAX gradient ... 0.0023465418 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.483 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.309 sec ( 3.3%) +RI-J Coulomb gradient .... 1.699 sec ( 17.9%) +XC gradient .... 7.440 sec ( 78.5%) + +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 .... -600.687626181 Eh +Current gradient norm .... 0.005223046 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 .... 0.996647574 +Lowest eigenvalues of augmented Hessian: + -0.000111939 0.011185276 0.016837214 0.017139905 0.018111111 +Length of the computed step .... 0.082089710 +The final length of the internal step .... 0.082089710 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0086053398 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0077380542 RMS(Int)= 1.6105524473 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000056347 +Previously predicted energy change .... -0.000347483 +Actually observed energy change .... -0.000384015 +Ratio of predicted to observed change .... 1.105132227 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003840146 0.0000050000 NO + RMS gradient 0.0003129044 0.0001000000 NO + MAX gradient 0.0010047785 0.0003000000 NO + RMS step 0.0086053398 0.0020000000 NO + MAX step 0.0397727378 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0012 Max(Angles) 0.31 + 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) 1.4071 -0.000242 0.0009 1.4081 + 2. B(N 2,C 1) 1.3960 -0.000307 0.0009 1.3969 + 3. B(C 3,N 0) 1.4161 -0.000425 0.0009 1.4170 + 4. B(C 4,C 3) 1.4454 0.000067 0.0001 1.4455 + 5. B(C 5,C 4) 1.3973 0.000002 0.0001 1.3974 + 6. B(C 5,N 2) 1.3763 -0.000130 0.0003 1.3766 + 7. B(N 6,C 4) 1.3867 0.000276 -0.0001 1.3866 + 8. B(C 7,N 6) 1.3664 -0.000112 0.0002 1.3666 + 9. B(N 8,C 7) 1.3361 -0.000097 0.0003 1.3364 + 10. B(N 8,C 5) 1.3584 0.000132 0.0001 1.3586 + 11. B(H 9,N 0) 1.0243 0.000146 -0.0001 1.0242 + 12. B(O 10,C 1) 1.2210 0.000267 -0.0003 1.2208 + 13. B(O 11,C 3) 1.2294 0.000423 -0.0004 1.2290 + 14. B(C 12,N 6) 1.4527 -0.000105 0.0002 1.4529 + 15. B(H 13,C 12) 1.1062 0.000302 -0.0007 1.1055 + 16. B(H 14,C 7) 1.0985 0.000063 -0.0002 1.0983 + 17. B(H 15,C 12) 1.1046 -0.000505 0.0012 1.1058 + 18. B(H 16,C 12) 1.1086 -0.000028 0.0001 1.1087 + 19. B(H 17,N 2) 1.0215 0.000100 -0.0000 1.0215 + 20. A(C 1,N 0,C 3) 130.70 0.000982 -0.09 130.61 + 21. A(C 1,N 0,H 9) 113.81 -0.000644 0.09 113.90 + 22. A(C 3,N 0,H 9) 115.40 -0.000360 0.02 115.42 + 23. A(N 2,C 1,O 10) 123.51 0.000581 -0.12 123.39 + 24. A(N 0,C 1,O 10) 122.96 0.000420 -0.10 122.86 + 25. A(N 0,C 1,N 2) 113.53 -0.001005 0.31 113.84 + 26. A(C 1,N 2,H 17) 117.06 -0.000356 0.03 117.09 + 27. A(C 5,N 2,H 17) 120.85 -0.000477 0.08 120.93 + 28. A(C 1,N 2,C 5) 122.08 0.000832 -0.11 121.97 + 29. A(N 0,C 3,C 4) 109.52 -0.000459 0.15 109.67 + 30. A(C 4,C 3,O 11) 128.28 -0.000046 -0.00 128.28 + 31. A(N 0,C 3,O 11) 122.19 0.000502 -0.13 122.07 + 32. A(C 3,C 4,N 6) 131.75 -0.000087 0.02 131.78 + 33. A(C 3,C 4,C 5) 123.34 0.000106 -0.01 123.33 + 34. A(C 5,C 4,N 6) 104.90 -0.000020 -0.01 104.90 + 35. A(N 2,C 5,C 4) 120.77 -0.000476 0.10 120.87 + 36. A(C 4,C 5,N 8) 111.95 0.000156 -0.04 111.91 + 37. A(N 2,C 5,N 8) 127.28 0.000319 -0.07 127.21 + 38. A(C 7,N 6,C 12) 128.04 -0.000106 0.03 128.07 + 39. A(C 4,N 6,C 12) 126.12 0.000369 -0.10 126.02 + 40. A(C 4,N 6,C 7) 105.78 -0.000268 0.08 105.86 + 41. A(N 6,C 7,N 8) 113.74 0.000450 -0.11 113.63 + 42. A(N 8,C 7,H 14) 124.75 -0.000506 0.14 124.89 + 43. A(N 6,C 7,H 14) 121.51 0.000055 -0.03 121.48 + 44. A(C 5,N 8,C 7) 103.63 -0.000319 0.08 103.71 + 45. A(H 15,C 12,H 16) 107.77 -0.000288 0.12 107.89 + 46. A(H 13,C 12,H 16) 109.28 -0.000171 0.08 109.36 + 47. A(N 6,C 12,H 16) 110.93 0.000305 -0.12 110.81 + 48. A(H 13,C 12,H 15) 109.92 -0.000214 0.11 110.03 + 49. A(N 6,C 12,H 15) 109.97 0.000697 -0.22 109.75 + 50. A(N 6,C 12,H 13) 108.96 -0.000334 0.03 108.98 + 51. D(N 2,C 1,N 0,C 3) 3.16 0.000485 -2.28 0.88 + 52. D(N 2,C 1,N 0,H 9) 179.57 0.000026 -0.56 179.01 + 53. D(O 10,C 1,N 0,H 9) -1.12 -0.000273 0.60 -0.52 + 54. D(O 10,C 1,N 0,C 3) -177.53 0.000186 -1.12 -178.65 + 55. D(H 17,N 2,C 1,N 0) 179.27 -0.000198 1.39 180.66 + 56. D(C 5,N 2,C 1,N 0) -2.10 -0.000236 1.39 -0.71 + 57. D(C 5,N 2,C 1,O 10) 178.59 0.000066 0.24 178.83 + 58. D(H 17,N 2,C 1,O 10) -0.03 0.000104 0.24 0.21 + 59. D(O 11,C 3,N 0,H 9) 1.89 0.000308 -0.92 0.97 + 60. D(O 11,C 3,N 0,C 1) 178.26 -0.000165 0.81 179.06 + 61. D(C 4,C 3,N 0,C 1) -2.42 -0.000454 1.90 -0.52 + 62. D(C 4,C 3,N 0,H 9) -178.78 0.000018 0.17 -178.61 + 63. D(N 6,C 4,C 3,N 0) -179.71 0.000085 -0.37 -180.08 + 64. D(C 5,C 4,C 3,O 11) 179.96 -0.000145 0.43 180.39 + 65. D(C 5,C 4,C 3,N 0) 0.69 0.000163 -0.75 -0.06 + 66. D(N 6,C 4,C 3,O 11) -0.43 -0.000223 0.80 0.37 + 67. D(N 8,C 5,C 4,N 6) -0.05 -0.000084 0.20 0.14 + 68. D(N 2,C 5,C 4,N 6) -179.76 0.000040 -0.24 -180.00 + 69. D(N 2,C 5,C 4,C 3) -0.07 -0.000021 0.06 -0.01 + 70. D(N 8,C 5,N 2,H 17) -0.26 0.000180 -0.93 -1.18 + 71. D(N 8,C 5,N 2,C 1) -178.83 0.000217 -0.92 -179.75 + 72. D(N 8,C 5,C 4,C 3) 179.64 -0.000145 0.49 180.13 + 73. D(C 4,C 5,N 2,H 17) 179.41 0.000034 -0.42 178.99 + 74. D(C 4,C 5,N 2,C 1) 0.83 0.000070 -0.41 0.42 + 75. D(C 12,N 6,C 4,C 5) 177.60 0.000021 -0.07 177.53 + 76. D(C 12,N 6,C 4,C 3) -2.06 0.000088 -0.39 -2.45 + 77. D(C 7,N 6,C 4,C 5) 0.22 0.000160 -0.38 -0.16 + 78. D(C 7,N 6,C 4,C 3) -179.44 0.000227 -0.70 -180.14 + 79. D(H 14,C 7,N 6,C 4) -179.81 -0.000041 0.09 -179.72 + 80. D(N 8,C 7,N 6,C 12) -177.65 -0.000072 0.13 -177.51 + 81. D(N 8,C 7,N 6,C 4) -0.33 -0.000197 0.42 0.09 + 82. D(H 14,C 7,N 6,C 12) 2.87 0.000085 -0.19 2.68 + 83. D(C 5,N 8,C 7,H 14) 179.75 -0.000017 0.01 179.77 + 84. D(C 5,N 8,C 7,N 6) 0.29 0.000142 -0.29 -0.00 + 85. D(C 7,N 8,C 5,C 4) -0.14 -0.000029 0.05 -0.08 + 86. D(C 7,N 8,C 5,N 2) 179.55 -0.000167 0.51 180.06 + 87. D(H 16,C 12,N 6,C 4) -73.95 -0.000167 -0.01 -73.96 + 88. D(H 15,C 12,N 6,C 7) -138.03 -0.000056 0.28 -137.75 + 89. D(H 15,C 12,N 6,C 4) 45.17 0.000113 -0.07 45.10 + 90. D(H 13,C 12,N 6,C 7) -17.49 -0.000099 0.29 -17.20 + 91. D(H 13,C 12,N 6,C 4) 165.71 0.000070 -0.07 165.64 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.069 %) +Internal coordinates : 0.000 s ( 0.080 %) +B/P matrices and projection : 0.003 s ( 7.505 %) +Hessian update/contruction : 0.040 s (88.522 %) +Making the step : 0.001 s ( 1.896 %) +Converting the step to Cartesian: 0.000 s ( 0.252 %) +Storing new data : 0.000 s ( 0.120 %) +Checking convergence : 0.000 s ( 0.145 %) +Final printing : 0.001 s ( 1.410 %) +Total time : 0.045 s + +Time for energy+gradient : 26.257 s +Time for complete geometry iter : 26.330 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.490636 0.635423 -0.189250 + C 1.695010 -0.750192 -0.331947 + N 0.518973 -1.501214 -0.268657 + C 0.300013 1.374011 0.021525 + C -0.827963 0.471459 0.073838 + C -0.709883 -0.913920 -0.067635 + N -2.183701 0.696634 0.257665 + C -2.776189 -0.534024 0.212408 + N -1.914423 -1.536565 0.016644 + H 2.352394 1.188088 -0.219341 + O 2.800338 -1.244406 -0.487734 + O 0.303039 2.597151 0.140856 + C -2.810456 1.984322 0.502699 + H -3.901124 1.888350 0.349911 + H -3.862143 -0.652262 0.326533 + H -2.396022 2.739602 -0.190487 + H -2.613166 2.327760 1.538289 + H 0.608646 -2.514967 -0.356329 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.816893 1.200775 -0.357631 + 1 C 6.0000 0 12.011 3.203105 -1.417657 -0.627288 + 2 N 7.0000 0 14.007 0.980716 -2.836883 -0.507687 + 3 C 6.0000 0 12.011 0.566943 2.596505 0.040676 + 4 C 6.0000 0 12.011 -1.564623 0.890929 0.139533 + 5 C 6.0000 0 12.011 -1.341484 -1.727058 -0.127811 + 6 N 7.0000 0 14.007 -4.126597 1.316447 0.486917 + 7 C 6.0000 0 12.011 -5.246236 -1.009159 0.401392 + 8 N 7.0000 0 14.007 -3.617735 -2.903687 0.031452 + 9 H 1.0000 0 1.008 4.445380 2.245161 -0.414495 + 10 O 8.0000 0 15.999 5.291872 -2.351586 -0.921684 + 11 O 8.0000 0 15.999 0.572661 4.907904 0.266179 + 12 C 6.0000 0 12.011 -5.310992 3.749825 0.949963 + 13 H 1.0000 0 1.008 -7.372056 3.568465 0.661236 + 14 H 1.0000 0 1.008 -7.298392 -1.232596 0.617058 + 15 H 1.0000 0 1.008 -4.527825 5.177097 -0.359969 + 16 H 1.0000 0 1.008 -4.938168 4.398829 2.906945 + 17 H 1.0000 0 1.008 1.150175 -4.752599 -0.673364 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.407856169019 0.00000000 0.00000000 + N 2 1 0 1.396819161664 113.72564118 0.00000000 + C 1 2 3 1.416870192129 130.54995684 0.86958970 + C 4 1 2 1.445568174825 109.61008951 359.50920217 + C 3 2 1 1.376738715310 121.92160644 359.23720004 + N 5 4 1 1.386550268596 131.78690490 179.97453805 + C 7 5 4 1.366604398268 105.85943217 179.87589666 + N 8 7 5 1.336432778091 113.62984567 0.10628433 + H 1 2 3 1.024192615580 113.95154262 179.02497272 + O 2 1 3 1.220765243553 122.87571067 180.43953703 + O 4 1 2 1.228950585206 122.08605767 179.11780735 + C 7 5 4 1.452929624214 126.02058197 357.55194230 + H 13 7 5 1.105491948602 108.98616188 165.64330003 + H 8 7 5 1.098317553514 121.47796319 180.29652174 + H 13 7 5 1.105762040263 109.75254764 45.09183012 + H 13 7 5 1.108747051488 110.81104275 286.03105299 + H 3 2 1 1.021481235326 117.11625439 180.63580416 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.660462595398 0.00000000 0.00000000 + N 2 1 0 2.639605674158 113.72564118 0.00000000 + C 1 2 3 2.677496630441 130.54995684 0.86958970 + C 4 1 2 2.731727958331 109.61008951 359.50920217 + C 3 2 1 2.601659129903 121.92160644 359.23720004 + N 5 4 1 2.620200278561 131.78690490 179.97453805 + C 7 5 4 2.582508046138 105.85943217 179.87589666 + N 8 7 5 2.525491946987 113.62984567 0.10628433 + H 1 2 3 1.935443551831 113.95154262 179.02497272 + O 2 1 3 2.306911984126 122.87571067 180.43953703 + O 4 1 2 2.322380038161 122.08605767 179.11780735 + C 7 5 4 2.745639081625 126.02058197 357.55194230 + H 13 7 5 2.089077026113 108.98616188 165.64330003 + H 8 7 5 2.075519384219 121.47796319 180.29652174 + H 13 7 5 2.089587425383 109.75254764 45.09183012 + H 13 7 5 2.095228279106 110.81104275 286.03105299 + H 3 2 1 1.930319785705 117.11625439 180.63580416 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 3636 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9568 + la=0 lb=0: 1030 shell pairs + la=1 lb=0: 1299 shell pairs + la=1 lb=1: 427 shell pairs + la=2 lb=0: 488 shell pairs + la=2 lb=1: 322 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.37 + MB left = 4087.63 + 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= 694.365940926378 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.365e-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 ... 91528 +Total number of batches ... 1440 +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: 38.5 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: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6658751432419194 0.00e+00 9.78e-05 2.45e-03 5.27e-03 0.700 1.4 + 2 -600.6659386008334423 -6.35e-05 8.79e-05 2.35e-03 4.08e-03 0.700 1.2 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -600.6659870806915933 -4.85e-05 2.24e-04 6.03e-03 2.96e-03 1.4 + *** Restarting incremental Fock matrix formation *** + 4 -600.6661006323797665 -1.14e-04 2.23e-05 5.42e-04 6.85e-05 1.7 + 5 -600.6661000876467824 5.45e-07 1.52e-05 5.33e-04 2.48e-04 1.3 + 6 -600.6661009242627642 -8.37e-07 8.81e-06 1.70e-04 3.62e-05 1.2 + 7 -600.6661008364987993 8.78e-08 5.03e-06 1.61e-04 7.98e-05 1.2 + 8 -600.6661009694234963 -1.33e-07 4.08e-06 8.37e-05 2.21e-05 1.1 + 9 -600.6661009431682032 2.63e-08 2.30e-06 8.04e-05 3.82e-05 1.1 + 10 -600.6661009827853377 -3.96e-08 1.44e-06 3.56e-05 4.56e-06 1.2 + 11 -600.6661009792387631 3.55e-09 7.91e-07 1.69e-05 5.81e-06 1.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66610098175397 Eh -16344.95557 eV + +Components: +Nuclear Repulsion : 694.36594092637824 Eh 18894.65784 eV +Electronic Energy : -1295.03204190813221 Eh -35239.61341 eV +One Electron Energy: -2194.86589061966833 Eh -59725.33726 eV +Two Electron Energy: 899.83384871153623 Eh 24485.72385 eV + +Virial components: +Potential Energy : -1195.81982208892191 Eh -32539.91166 eV +Kinetic Energy : 595.15372110716794 Eh 16194.95609 eV +Virial Ratio : 2.00926211108003 + +DFT components: +N(Alpha) : 43.000022980846 electrons +N(Beta) : 43.000022980846 electrons +N(Total) : 86.000045961693 electrons +E(X) : -75.949897512261 Eh +E(C) : -2.945059304710 Eh +E(XC) : -78.894956816970 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.5466e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6862e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.9087e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9619e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.8082e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2573e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 15.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021564981 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.687665962424 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 ( 7.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000309956 0.000111934 -0.000031078 + 2 C : 0.000384281 -0.000164069 -0.000059072 + 3 N : 0.000215868 -0.000296085 -0.000056863 + 4 C : 0.000263277 0.000354045 -0.000003247 + 5 C : -0.000221394 -0.000062882 0.000016247 + 6 C : -0.000454626 -0.000151669 0.000037338 + 7 N : -0.000334105 -0.000010041 0.000035894 + 8 C : 0.000046812 -0.000152461 -0.000022786 + 9 N : -0.000289681 -0.000375935 -0.000003542 + 10 H : 0.000158833 0.000085678 -0.000008220 + 11 O : 0.000344026 -0.000160972 -0.000052246 + 12 O : 0.000237879 0.000463549 0.000008518 + 13 C : -0.000384837 0.000356492 0.000090170 + 14 H : -0.000077301 0.000074232 0.000011043 + 15 H : -0.000087979 -0.000060115 0.000003541 + 16 H : -0.000080724 0.000099156 -0.000002893 + 17 H : -0.000086608 0.000088834 0.000059745 + 18 H : 0.000056325 -0.000199690 -0.000022548 + +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 ... 0.0014507568 +RMS gradient ... 0.0001974230 +MAX gradient ... 0.0004635494 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000573299 0.000209498 -0.000069244 + 2 C : 0.000813334 -0.000442313 -0.001337856 + 3 N : 0.000076687 0.000275734 0.000208978 + 4 C : 0.000202519 0.000728730 -0.000961800 + 5 C : 0.000208767 0.000047631 -0.000413178 + 6 C : 0.000045877 -0.000295570 0.000199265 + 7 N : -0.000293330 0.000120834 0.000624134 + 8 C : -0.000484437 0.000323045 -0.000293877 + 9 N : -0.000223986 -0.000250212 0.000308471 + 10 H : 0.000191201 -0.000007420 0.000429907 + 11 O : -0.000168616 0.000101962 0.000584059 + 12 O : 0.000077954 -0.000331385 0.000567957 + 13 C : 0.000028621 -0.000289079 0.000143002 + 14 H : 0.000144230 -0.000090439 -0.000023712 + 15 H : 0.000004228 -0.000098332 -0.000118306 + 16 H : 0.000052825 0.000141038 -0.000167133 + 17 H : -0.000058046 0.000020206 0.000115139 + 18 H : -0.000044529 -0.000163927 0.000204196 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000195705 -0.0000302281 -0.0001813987 + +Norm of the Cartesian gradient ... 0.0027299172 +RMS gradient ... 0.0003714947 +MAX gradient ... 0.0013378563 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.441 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.309 sec ( 3.3%) +RI-J Coulomb gradient .... 1.705 sec ( 18.1%) +XC gradient .... 7.394 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 .... -600.687665962 Eh +Current gradient norm .... 0.002729917 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 .... 0.998472651 +Lowest eigenvalues of augmented Hessian: + -0.000061833 0.008145118 0.016858691 0.017303540 0.018552725 +Length of the computed step .... 0.055332727 +The final length of the internal step .... 0.055332727 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0058004458 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0077899215 RMS(Int)= 1.6100408368 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000031011 +Previously predicted energy change .... -0.000056347 +Actually observed energy change .... -0.000039782 +Ratio of predicted to observed change .... 0.706021090 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000397819 0.0000050000 NO + RMS gradient 0.0001982218 0.0001000000 NO + MAX gradient 0.0004884362 0.0003000000 NO + RMS step 0.0058004458 0.0020000000 NO + MAX step 0.0223965424 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.09 + Max(Dihed) 1.28 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) 1.4079 0.000399 -0.0002 1.4077 + 2. B(N 2,C 1) 1.3968 0.000305 -0.0000 1.3968 + 3. B(C 3,N 0) 1.4169 -0.000011 0.0003 1.4172 + 4. B(C 4,C 3) 1.4456 0.000340 -0.0003 1.4453 + 5. B(C 5,C 4) 1.3976 0.000236 -0.0001 1.3974 + 6. B(C 5,N 2) 1.3767 0.000298 -0.0001 1.3766 + 7. B(N 6,C 4) 1.3866 0.000438 -0.0005 1.3861 + 8. B(C 7,N 6) 1.3666 0.000076 0.0000 1.3666 + 9. B(N 8,C 7) 1.3364 0.000241 -0.0001 1.3364 + 10. B(N 8,C 5) 1.3586 0.000433 -0.0004 1.3582 + 11. B(H 9,N 0) 1.0242 0.000145 -0.0003 1.0239 + 12. B(O 10,C 1) 1.2208 -0.000268 0.0000 1.2208 + 13. B(O 11,C 3) 1.2290 -0.000274 -0.0000 1.2289 + 14. B(C 12,N 6) 1.4529 -0.000258 0.0003 1.4532 + 15. B(H 13,C 12) 1.1055 -0.000130 -0.0001 1.1054 + 16. B(H 14,C 7) 1.0983 -0.000006 -0.0000 1.0983 + 17. B(H 15,C 12) 1.1058 0.000219 0.0002 1.1060 + 18. B(H 16,C 12) 1.1087 0.000103 -0.0001 1.1086 + 19. B(H 17,N 2) 1.0215 0.000140 -0.0002 1.0213 + 20. A(C 1,N 0,C 3) 130.55 0.000228 -0.09 130.46 + 21. A(C 1,N 0,H 9) 113.95 -0.000162 0.08 114.03 + 22. A(C 3,N 0,H 9) 115.48 -0.000072 0.04 115.51 + 23. A(N 2,C 1,O 10) 123.40 0.000183 -0.09 123.30 + 24. A(N 0,C 1,O 10) 122.88 0.000078 -0.07 122.80 + 25. A(N 0,C 1,N 2) 113.73 -0.000265 0.09 113.82 + 26. A(C 1,N 2,H 17) 117.12 -0.000014 0.02 117.14 + 27. A(C 5,N 2,H 17) 120.95 -0.000171 0.06 121.01 + 28. A(C 1,N 2,C 5) 121.92 0.000182 -0.08 121.84 + 29. A(N 0,C 3,C 4) 109.61 -0.000064 0.04 109.65 + 30. A(C 4,C 3,O 11) 128.30 0.000035 -0.00 128.30 + 31. A(N 0,C 3,O 11) 122.09 0.000025 -0.05 122.04 + 32. A(C 3,C 4,N 6) 131.79 0.000032 0.01 131.80 + 33. A(C 3,C 4,C 5) 123.32 0.000048 -0.02 123.30 + 34. A(C 5,C 4,N 6) 104.89 -0.000081 0.01 104.90 + 35. A(N 2,C 5,C 4) 120.87 -0.000127 0.05 120.92 + 36. A(C 4,C 5,N 8) 111.91 -0.000071 -0.01 111.90 + 37. A(N 2,C 5,N 8) 127.22 0.000198 -0.05 127.18 + 38. A(C 7,N 6,C 12) 128.07 -0.000176 0.03 128.11 + 39. A(C 4,N 6,C 12) 126.02 0.000033 -0.04 125.98 + 40. A(C 4,N 6,C 7) 105.86 0.000146 0.01 105.87 + 41. A(N 6,C 7,N 8) 113.63 -0.000091 -0.03 113.60 + 42. A(N 8,C 7,H 14) 124.89 -0.000071 0.06 124.95 + 43. A(N 6,C 7,H 14) 121.48 0.000162 -0.03 121.44 + 44. A(C 5,N 8,C 7) 103.71 0.000096 0.02 103.73 + 45. A(H 15,C 12,H 16) 107.89 0.000040 0.02 107.91 + 46. A(H 13,C 12,H 16) 109.36 0.000016 0.03 109.39 + 47. A(N 6,C 12,H 16) 110.81 0.000086 -0.05 110.76 + 48. A(H 13,C 12,H 15) 110.02 0.000034 0.04 110.06 + 49. A(N 6,C 12,H 15) 109.75 0.000036 -0.09 109.66 + 50. A(N 6,C 12,H 13) 108.99 -0.000208 0.06 109.04 + 51. D(N 2,C 1,N 0,C 3) 0.87 -0.000207 -0.47 0.40 + 52. D(N 2,C 1,N 0,H 9) 179.02 -0.000478 1.02 180.05 + 53. D(O 10,C 1,N 0,H 9) -0.54 0.000066 0.21 -0.32 + 54. D(O 10,C 1,N 0,C 3) -178.69 0.000337 -1.28 -179.97 + 55. D(H 17,N 2,C 1,N 0) -179.36 0.000289 -0.14 -179.50 + 56. D(C 5,N 2,C 1,N 0) -0.76 0.000142 0.24 -0.53 + 57. D(C 5,N 2,C 1,O 10) 178.80 -0.000406 1.04 179.83 + 58. D(H 17,N 2,C 1,O 10) 0.19 -0.000259 0.66 0.86 + 59. D(O 11,C 3,N 0,H 9) 0.99 -0.000060 -0.33 0.65 + 60. D(O 11,C 3,N 0,C 1) 179.12 -0.000334 1.17 180.29 + 61. D(C 4,C 3,N 0,C 1) -0.49 0.000151 0.47 -0.02 + 62. D(C 4,C 3,N 0,H 9) -178.62 0.000425 -1.03 -179.66 + 63. D(N 6,C 4,C 3,N 0) 179.97 -0.000283 0.44 180.41 + 64. D(C 5,C 4,C 3,O 11) -179.57 0.000488 -0.99 -180.56 + 65. D(C 5,C 4,C 3,N 0) 0.01 -0.000035 -0.23 -0.23 + 66. D(N 6,C 4,C 3,O 11) 0.40 0.000241 -0.32 0.08 + 67. D(N 8,C 5,C 4,N 6) 0.16 0.000112 -0.13 0.03 + 68. D(N 2,C 5,C 4,N 6) -179.96 0.000187 -0.43 -180.39 + 69. D(N 2,C 5,C 4,C 3) 0.01 -0.000004 0.09 0.10 + 70. D(N 8,C 5,N 2,H 17) -1.19 -0.000115 -0.07 -1.26 + 71. D(N 8,C 5,N 2,C 1) -179.74 0.000035 -0.45 -180.18 + 72. D(N 8,C 5,C 4,C 3) -179.87 -0.000079 0.39 -179.48 + 73. D(C 4,C 5,N 2,H 17) 178.95 -0.000203 0.28 179.23 + 74. D(C 4,C 5,N 2,C 1) 0.40 -0.000053 -0.09 0.31 + 75. D(C 12,N 6,C 4,C 5) 177.53 -0.000150 0.23 177.75 + 76. D(C 12,N 6,C 4,C 3) -2.45 0.000063 -0.35 -2.80 + 77. D(C 7,N 6,C 4,C 5) -0.15 -0.000216 0.23 0.08 + 78. D(C 7,N 6,C 4,C 3) 179.88 -0.000003 -0.35 179.53 + 79. D(H 14,C 7,N 6,C 4) -179.70 0.000113 -0.15 -179.86 + 80. D(N 8,C 7,N 6,C 12) -177.51 0.000193 -0.25 -177.75 + 81. D(N 8,C 7,N 6,C 4) 0.11 0.000267 -0.24 -0.14 + 82. D(H 14,C 7,N 6,C 12) 2.68 0.000039 -0.16 2.53 + 83. D(C 5,N 8,C 7,H 14) 179.79 -0.000033 0.08 179.87 + 84. D(C 5,N 8,C 7,N 6) -0.01 -0.000193 0.16 0.15 + 85. D(C 7,N 8,C 5,C 4) -0.09 0.000043 -0.02 -0.11 + 86. D(C 7,N 8,C 5,N 2) -179.97 -0.000038 0.31 -179.66 + 87. D(H 16,C 12,N 6,C 4) -73.97 -0.000129 0.11 -73.86 + 88. D(H 15,C 12,N 6,C 7) -137.75 0.000087 0.04 -137.70 + 89. D(H 15,C 12,N 6,C 4) 45.09 -0.000003 0.04 45.13 + 90. D(H 13,C 12,N 6,C 7) -17.20 0.000021 0.07 -17.13 + 91. D(H 13,C 12,N 6,C 4) 165.64 -0.000069 0.06 165.71 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.296 %) +Internal coordinates : 0.000 s ( 0.348 %) +B/P matrices and projection : 0.004 s (31.780 %) +Hessian update/contruction : 0.000 s ( 3.469 %) +Making the step : 0.001 s ( 7.643 %) +Converting the step to Cartesian: 0.000 s ( 1.026 %) +Storing new data : 0.000 s ( 0.461 %) +Checking convergence : 0.000 s ( 0.504 %) +Final printing : 0.006 s (54.465 %) +Total time : 0.012 s + +Time for energy+gradient : 25.767 s +Time for complete geometry iter : 25.810 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.491966 0.635161 -0.178869 + C 1.694251 -0.749825 -0.328748 + N 0.519116 -1.502099 -0.264521 + C 0.300390 1.372938 0.031287 + C -0.827164 0.470365 0.084350 + C -0.708981 -0.914505 -0.060714 + N -2.183426 0.695856 0.260112 + C -2.776120 -0.534626 0.212138 + N -1.913822 -1.536650 0.016627 + H 2.351514 1.189608 -0.225996 + O 2.797226 -1.242351 -0.505334 + O 0.301659 2.597304 0.136971 + C -2.810532 1.984539 0.500668 + H -3.900557 1.890211 0.343119 + H -3.862498 -0.651975 0.322627 + H -2.390865 2.737741 -0.192003 + H -2.616723 2.328574 1.536596 + H 0.608545 -2.515017 -0.359322 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.819407 1.200280 -0.338013 + 1 C 6.0000 0 12.011 3.201671 -1.416964 -0.621244 + 2 N 7.0000 0 14.007 0.980987 -2.838555 -0.499871 + 3 C 6.0000 0 12.011 0.567655 2.594477 0.059125 + 4 C 6.0000 0 12.011 -1.563113 0.888860 0.159399 + 5 C 6.0000 0 12.011 -1.339779 -1.728163 -0.114733 + 6 N 7.0000 0 14.007 -4.126077 1.314978 0.491540 + 7 C 6.0000 0 12.011 -5.246106 -1.010296 0.400883 + 8 N 7.0000 0 14.007 -3.616599 -2.903847 0.031420 + 9 H 1.0000 0 1.008 4.443717 2.248033 -0.427070 + 10 O 8.0000 0 15.999 5.285991 -2.347703 -0.954943 + 11 O 8.0000 0 15.999 0.570053 4.908192 0.258837 + 12 C 6.0000 0 12.011 -5.311136 3.750235 0.946125 + 13 H 1.0000 0 1.008 -7.370985 3.571982 0.648400 + 14 H 1.0000 0 1.008 -7.299064 -1.232053 0.609676 + 15 H 1.0000 0 1.008 -4.518081 5.173580 -0.362833 + 16 H 1.0000 0 1.008 -4.944890 4.400368 2.903745 + 17 H 1.0000 0 1.008 1.149984 -4.752693 -0.679020 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.407682465529 0.00000000 0.00000000 + N 2 1 0 1.396775814363 113.83477617 0.00000000 + C 1 2 3 1.417157149104 130.45313976 0.39333771 + C 4 1 2 1.445279229613 109.65201513 359.97136077 + C 3 2 1 1.376599237432 121.83532546 359.47841040 + N 5 4 1 1.386068438099 131.79334844 180.41065216 + C 7 5 4 1.366628670453 105.86880855 179.51160692 + N 8 7 5 1.336351250956 113.60400319 359.85450217 + H 1 2 3 1.023940455174 114.03048536 180.03232921 + O 2 1 3 1.220785769267 122.83210697 179.64439668 + O 4 1 2 1.228918629973 122.04323733 180.28066043 + C 7 5 4 1.453214401431 125.98028394 357.19348067 + H 13 7 5 1.105383900616 109.04241531 165.70713001 + H 8 7 5 1.098269895279 121.44418411 180.14043544 + H 13 7 5 1.105995232533 109.66368595 45.13033558 + H 13 7 5 1.108633897133 110.75834832 286.13719369 + H 3 2 1 1.021268113960 117.14443457 180.51046343 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.660134343373 0.00000000 0.00000000 + N 2 1 0 2.639523759631 113.83477617 0.00000000 + C 1 2 3 2.678038900536 130.45313976 0.39333771 + C 4 1 2 2.731181931013 109.65201513 359.97136077 + C 3 2 1 2.601395554911 121.83532546 359.47841040 + N 5 4 1 2.619289750879 131.79334844 180.41065216 + C 7 5 4 2.582553913921 105.86880855 179.51160692 + N 8 7 5 2.525337883030 113.60400319 359.85450217 + H 1 2 3 1.934967037722 114.03048536 180.03232921 + O 2 1 3 2.306950772103 122.83210697 179.64439668 + O 4 1 2 2.322319651522 122.04323733 180.28066043 + C 7 5 4 2.746177232574 125.98028394 357.19348067 + H 13 7 5 2.088872845009 109.04241531 165.70713001 + H 8 7 5 2.075429323207 121.44418411 180.14043544 + H 13 7 5 2.090028094910 109.66368595 45.13033558 + H 13 7 5 2.095014448364 110.75834832 286.13719369 + H 3 2 1 1.929917044691 117.14443457 180.51046343 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 3636 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9570 + la=0 lb=0: 1030 shell pairs + la=1 lb=0: 1299 shell pairs + la=1 lb=1: 427 shell pairs + la=2 lb=0: 488 shell pairs + la=2 lb=1: 322 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.37 + MB left = 4087.63 + 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= 694.441145117269 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.352e-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 ... 91529 +Total number of batches ... 1441 +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: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.2 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6657479938637607 0.00e+00 7.10e-05 2.33e-03 7.92e-03 0.700 1.6 + 2 -600.6658547849108345 -1.07e-04 6.61e-05 2.13e-03 6.12e-03 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -600.6659364405450106 -8.17e-05 5.00e-05 1.59e-03 4.45e-03 0.700 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -600.6659940912272759 -5.77e-05 1.21e-04 3.82e-03 3.16e-03 1.3 + *** Restarting incremental Fock matrix formation *** + 5 -600.6661285912059611 -1.34e-04 1.02e-05 2.93e-04 5.13e-05 1.6 + 6 -600.6661284989199885 9.23e-08 7.65e-06 2.44e-04 1.07e-04 1.2 + 7 -600.6661286865994498 -1.88e-07 5.27e-06 9.10e-05 2.39e-05 1.0 + 8 -600.6661287003453253 -1.37e-08 3.10e-06 8.88e-05 2.03e-05 0.9 + 9 -600.6661287051506406 -4.81e-09 2.89e-06 5.36e-05 2.70e-05 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66612871337384 Eh -16344.95632 eV + +Components: +Nuclear Repulsion : 694.44114511726866 Eh 18896.70425 eV +Electronic Energy : -1295.10727383064250 Eh -35241.66057 eV +One Electron Energy: -2195.01710884833528 Eh -59729.45212 eV +Two Electron Energy: 899.90983501769279 Eh 24487.79155 eV + +Virial components: +Potential Energy : -1195.82374902888978 Eh -32540.01851 eV +Kinetic Energy : 595.15762031551594 Eh 16195.06219 eV +Virial Ratio : 2.00925554543843 + +DFT components: +N(Alpha) : 43.000022049005 electrons +N(Beta) : 43.000022049005 electrons +N(Total) : 86.000044098010 electrons +E(X) : -75.950829264320 Eh +E(C) : -2.945126957243 Eh +E(XC) : -78.895956221563 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.8053e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.3640e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.8942e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.1597e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.7029e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.8860e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 12 sec +Finished LeanSCF after 12.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021568227 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.687696940015 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 ( 7.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000310620 0.000111804 -0.000027203 + 2 C : 0.000383923 -0.000164002 -0.000059433 + 3 N : 0.000215889 -0.000296461 -0.000055352 + 4 C : 0.000263338 0.000353768 -0.000001081 + 5 C : -0.000222708 -0.000063765 0.000017408 + 6 C : -0.000457378 -0.000150493 0.000038018 + 7 N : -0.000333466 -0.000010870 0.000036033 + 8 C : 0.000050456 -0.000152573 -0.000021929 + 9 N : -0.000289556 -0.000375622 -0.000003917 + 10 H : 0.000158779 0.000086023 -0.000010202 + 11 O : 0.000343747 -0.000160714 -0.000055344 + 12 O : 0.000237426 0.000463731 0.000007419 + 13 C : -0.000384678 0.000356677 0.000088988 + 14 H : -0.000077399 0.000074302 0.000010685 + 15 H : -0.000087987 -0.000060090 0.000003224 + 16 H : -0.000080532 0.000099162 -0.000003135 + 17 H : -0.000086773 0.000088883 0.000059445 + 18 H : 0.000056301 -0.000199760 -0.000023622 + +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 ... 0.0014515533 +RMS gradient ... 0.0001975314 +MAX gradient ... 0.0004637309 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000275293 0.000503250 -0.000522917 + 2 C : 0.000439200 -0.000329583 0.000592024 + 3 N : 0.000000517 -0.000395039 -0.000556435 + 4 C : -0.000051546 0.000400874 0.000419146 + 5 C : -0.000162311 0.000146029 -0.000484148 + 6 C : 0.000092690 -0.000008481 0.000260349 + 7 N : 0.000099931 -0.000001875 0.000149066 + 8 C : -0.000440026 0.000103719 0.000044897 + 9 N : 0.000063886 -0.000000002 0.000030729 + 10 H : 0.000002446 -0.000022846 0.000183390 + 11 O : -0.000428699 0.000217626 -0.000243045 + 12 O : 0.000083926 -0.000403050 -0.000043938 + 13 C : -0.000304769 -0.000223826 0.000211457 + 14 H : 0.000173018 -0.000019722 -0.000001874 + 15 H : 0.000029367 -0.000020429 -0.000065606 + 16 H : 0.000165487 0.000160138 -0.000299105 + 17 H : 0.000003629 -0.000078238 0.000065575 + 18 H : -0.000042039 -0.000028544 0.000260433 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000038559 -0.0000409818 -0.0002102952 + +Norm of the Cartesian gradient ... 0.0018984486 +RMS gradient ... 0.0002583461 +MAX gradient ... 0.0005920245 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.625 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.263 sec ( 2.7%) +RI-J Coulomb gradient .... 1.653 sec ( 17.2%) +XC gradient .... 7.672 sec ( 79.7%) + +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 .... -600.687696940 Eh +Current gradient norm .... 0.001898449 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 .... 0.999633997 +Lowest eigenvalues of augmented Hessian: + -0.000013212 0.007656926 0.015045602 0.017148132 0.018179758 +Length of the computed step .... 0.027063022 +The final length of the internal step .... 0.027063022 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0028369756 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0026211063 RMS(Int)= 0.6583951790 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006611 +Previously predicted energy change .... -0.000031011 +Actually observed energy change .... -0.000030978 +Ratio of predicted to observed change .... 0.998919510 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000309776 0.0000050000 NO + RMS gradient 0.0001228835 0.0001000000 NO + MAX gradient 0.0004399780 0.0003000000 NO + RMS step 0.0028369756 0.0020000000 NO + MAX step 0.0113825538 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.03 + Max(Dihed) 0.65 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) 1.4077 0.000345 -0.0004 1.4073 + 2. B(N 2,C 1) 1.3968 0.000251 -0.0003 1.3965 + 3. B(C 3,N 0) 1.4172 0.000108 -0.0001 1.4171 + 4. B(C 4,C 3) 1.4453 0.000202 -0.0003 1.4450 + 5. B(C 5,C 4) 1.3975 0.000125 -0.0001 1.3973 + 6. B(C 5,N 2) 1.3766 0.000160 -0.0002 1.3764 + 7. B(N 6,C 4) 1.3861 0.000080 -0.0001 1.3860 + 8. B(C 7,N 6) 1.3666 0.000034 -0.0000 1.3666 + 9. B(N 8,C 7) 1.3364 0.000133 -0.0001 1.3362 + 10. B(N 8,C 5) 1.3582 0.000110 -0.0001 1.3581 + 11. B(H 9,N 0) 1.0239 -0.000018 0.0000 1.0240 + 12. B(O 10,C 1) 1.2208 -0.000440 0.0003 1.2210 + 13. B(O 11,C 3) 1.2289 -0.000404 0.0002 1.2291 + 14. B(C 12,N 6) 1.4532 -0.000167 0.0002 1.4534 + 15. B(H 13,C 12) 1.1054 -0.000167 0.0002 1.1056 + 16. B(H 14,C 7) 1.0983 -0.000034 0.0001 1.0983 + 17. B(H 15,C 12) 1.1060 0.000357 -0.0006 1.1054 + 18. B(H 16,C 12) 1.1086 0.000037 -0.0001 1.1086 + 19. B(H 17,N 2) 1.0213 -0.000001 -0.0000 1.0213 + 20. A(C 1,N 0,C 3) 130.45 -0.000168 0.03 130.48 + 21. A(C 1,N 0,H 9) 114.03 0.000091 -0.01 114.02 + 22. A(C 3,N 0,H 9) 115.52 0.000076 -0.02 115.50 + 23. A(N 2,C 1,O 10) 123.33 -0.000060 0.00 123.33 + 24. A(N 0,C 1,O 10) 122.83 -0.000096 0.01 122.84 + 25. A(N 0,C 1,N 2) 113.83 0.000155 0.02 113.85 + 26. A(C 1,N 2,H 17) 117.14 0.000140 -0.03 117.12 + 27. A(C 5,N 2,H 17) 121.01 0.000006 0.00 121.02 + 28. A(C 1,N 2,C 5) 121.84 -0.000147 0.02 121.86 + 29. A(N 0,C 3,C 4) 109.65 0.000070 0.01 109.66 + 30. A(C 4,C 3,O 11) 128.30 0.000061 -0.01 128.29 + 31. A(N 0,C 3,O 11) 122.04 -0.000131 0.01 122.05 + 32. A(C 3,C 4,N 6) 131.79 0.000035 -0.01 131.79 + 33. A(C 3,C 4,C 5) 123.30 0.000017 -0.00 123.30 + 34. A(C 5,C 4,N 6) 104.90 -0.000052 0.01 104.91 + 35. A(N 2,C 5,C 4) 120.92 0.000074 0.00 120.92 + 36. A(C 4,C 5,N 8) 111.90 -0.000064 0.01 111.91 + 37. A(N 2,C 5,N 8) 127.18 -0.000010 -0.00 127.17 + 38. A(C 7,N 6,C 12) 128.10 -0.000117 0.02 128.12 + 39. A(C 4,N 6,C 12) 125.98 -0.000042 -0.00 125.98 + 40. A(C 4,N 6,C 7) 105.87 0.000159 -0.02 105.85 + 41. A(N 6,C 7,N 8) 113.60 -0.000170 0.02 113.62 + 42. A(N 8,C 7,H 14) 124.95 0.000051 0.01 124.96 + 43. A(N 6,C 7,H 14) 121.44 0.000119 -0.02 121.42 + 44. A(C 5,N 8,C 7) 103.73 0.000126 -0.01 103.71 + 45. A(H 15,C 12,H 16) 107.91 0.000134 -0.03 107.88 + 46. A(H 13,C 12,H 16) 109.39 0.000049 -0.00 109.39 + 47. A(N 6,C 12,H 16) 110.76 -0.000073 0.00 110.76 + 48. A(H 13,C 12,H 15) 110.06 0.000053 0.00 110.06 + 49. A(N 6,C 12,H 15) 109.66 -0.000126 0.01 109.68 + 50. A(N 6,C 12,H 13) 109.04 -0.000036 0.01 109.06 + 51. D(N 2,C 1,N 0,C 3) 0.39 0.000088 -0.28 0.12 + 52. D(N 2,C 1,N 0,H 9) -179.97 -0.000043 0.38 -179.59 + 53. D(O 10,C 1,N 0,H 9) -0.32 -0.000198 0.65 0.33 + 54. D(O 10,C 1,N 0,C 3) -179.96 -0.000068 -0.00 -179.97 + 55. D(H 17,N 2,C 1,N 0) -179.49 0.000061 -0.25 -179.74 + 56. D(C 5,N 2,C 1,N 0) -0.52 -0.000038 0.11 -0.41 + 57. D(C 5,N 2,C 1,O 10) 179.84 0.000118 -0.16 179.68 + 58. D(H 17,N 2,C 1,O 10) 0.87 0.000217 -0.52 0.34 + 59. D(O 11,C 3,N 0,H 9) 0.65 0.000069 -0.24 0.41 + 60. D(O 11,C 3,N 0,C 1) -179.72 -0.000063 0.42 -179.30 + 61. D(C 4,C 3,N 0,C 1) -0.03 -0.000121 0.38 0.35 + 62. D(C 4,C 3,N 0,H 9) -179.66 0.000011 -0.28 -179.95 + 63. D(N 6,C 4,C 3,N 0) -179.59 0.000015 0.05 -179.53 + 64. D(C 5,C 4,C 3,O 11) 179.44 0.000051 -0.42 179.02 + 65. D(C 5,C 4,C 3,N 0) -0.23 0.000114 -0.37 -0.60 + 66. D(N 6,C 4,C 3,O 11) 0.08 -0.000048 0.01 0.08 + 67. D(N 8,C 5,C 4,N 6) 0.03 0.000024 -0.12 -0.09 + 68. D(N 2,C 5,C 4,N 6) 179.61 -0.000012 -0.08 179.52 + 69. D(N 2,C 5,C 4,C 3) 0.10 -0.000089 0.25 0.35 + 70. D(N 8,C 5,N 2,H 17) -1.25 -0.000100 0.32 -0.93 + 71. D(N 8,C 5,N 2,C 1) 179.82 0.000002 -0.05 179.78 + 72. D(N 8,C 5,C 4,C 3) -179.48 -0.000053 0.21 -179.26 + 73. D(C 4,C 5,N 2,H 17) 179.25 -0.000057 0.28 179.52 + 74. D(C 4,C 5,N 2,C 1) 0.32 0.000044 -0.09 0.23 + 75. D(C 12,N 6,C 4,C 5) 177.75 -0.000025 0.13 177.88 + 76. D(C 12,N 6,C 4,C 3) -2.81 0.000061 -0.24 -3.05 + 77. D(C 7,N 6,C 4,C 5) 0.07 -0.000042 0.20 0.26 + 78. D(C 7,N 6,C 4,C 3) 179.51 0.000044 -0.17 179.34 + 79. D(H 14,C 7,N 6,C 4) -179.86 0.000046 -0.14 -180.00 + 80. D(N 8,C 7,N 6,C 12) -177.76 0.000030 -0.15 -177.91 + 81. D(N 8,C 7,N 6,C 4) -0.15 0.000049 -0.21 -0.36 + 82. D(H 14,C 7,N 6,C 12) 2.52 0.000026 -0.08 2.45 + 83. D(C 5,N 8,C 7,H 14) 179.86 -0.000030 0.07 179.93 + 84. D(C 5,N 8,C 7,N 6) 0.16 -0.000034 0.14 0.29 + 85. D(C 7,N 8,C 5,C 4) -0.11 0.000005 -0.01 -0.12 + 86. D(C 7,N 8,C 5,N 2) -179.66 0.000043 -0.05 -179.70 + 87. D(H 16,C 12,N 6,C 4) -73.86 -0.000039 0.07 -73.79 + 88. D(H 15,C 12,N 6,C 7) -137.70 0.000030 -0.03 -137.74 + 89. D(H 15,C 12,N 6,C 4) 45.13 0.000003 0.05 45.18 + 90. D(H 13,C 12,N 6,C 7) -17.13 -0.000004 -0.01 -17.14 + 91. D(H 13,C 12,N 6,C 4) 165.71 -0.000031 0.07 165.77 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.346 %) +Internal coordinates : 0.000 s ( 0.670 %) +B/P matrices and projection : 0.001 s (10.450 %) +Hessian update/contruction : 0.000 s ( 3.550 %) +Making the step : 0.001 s ( 8.838 %) +Converting the step to Cartesian: 0.000 s ( 0.953 %) +Storing new data : 0.000 s ( 0.513 %) +Checking convergence : 0.000 s ( 0.618 %) +Final printing : 0.007 s (74.042 %) +Total time : 0.010 s + +Time for energy+gradient : 23.590 s +Time for complete geometry iter : 23.629 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.492033 0.634466 -0.175403 + C 1.694113 -0.749797 -0.328139 + N 0.519140 -1.501817 -0.264452 + C 0.300268 1.372555 0.032040 + C -0.826839 0.469954 0.087421 + C -0.708892 -0.914514 -0.060492 + N -2.183270 0.695748 0.260791 + C -2.775606 -0.534886 0.213034 + N -1.913682 -1.536673 0.015397 + H 2.350873 1.189502 -0.228395 + O 2.797637 -1.242694 -0.501984 + O 0.300868 2.597518 0.133175 + C -2.810505 1.984760 0.500387 + H -3.900651 1.890737 0.342106 + H -3.861967 -0.652155 0.324293 + H -2.390344 2.737472 -0.191561 + H -2.617371 2.329241 1.536225 + H 0.608175 -2.514168 -0.365455 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.819534 1.198968 -0.331463 + 1 C 6.0000 0 12.011 3.201409 -1.416911 -0.620094 + 2 N 7.0000 0 14.007 0.981032 -2.838023 -0.499742 + 3 C 6.0000 0 12.011 0.567425 2.593753 0.060547 + 4 C 6.0000 0 12.011 -1.562500 0.888085 0.165201 + 5 C 6.0000 0 12.011 -1.339612 -1.728180 -0.114314 + 6 N 7.0000 0 14.007 -4.125783 1.314773 0.492824 + 7 C 6.0000 0 12.011 -5.245136 -1.010788 0.402576 + 8 N 7.0000 0 14.007 -3.616334 -2.903890 0.029096 + 9 H 1.0000 0 1.008 4.442507 2.247833 -0.431604 + 10 O 8.0000 0 15.999 5.286768 -2.348351 -0.948612 + 11 O 8.0000 0 15.999 0.568557 4.908597 0.251665 + 12 C 6.0000 0 12.011 -5.311084 3.750654 0.945595 + 13 H 1.0000 0 1.008 -7.371161 3.572974 0.646486 + 14 H 1.0000 0 1.008 -7.298061 -1.232395 0.612825 + 15 H 1.0000 0 1.008 -4.517095 5.173073 -0.361998 + 16 H 1.0000 0 1.008 -4.946114 4.401627 2.903045 + 17 H 1.0000 0 1.008 1.149283 -4.751089 -0.690609 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.407248903351 0.00000000 0.00000000 + N 2 1 0 1.396478828237 113.82499417 0.00000000 + C 1 2 3 1.417078556524 130.46626342 0.11863218 + C 4 1 2 1.445034959239 109.64819984 0.35988294 + C 3 2 1 1.376439942128 121.84670874 359.57545523 + N 5 4 1 1.385981598087 131.78915696 180.47698927 + C 7 5 4 1.366602590078 105.85005569 179.33768403 + N 8 7 5 1.336245218996 113.62185217 359.64124489 + H 1 2 3 1.023952723492 114.02515121 180.42071344 + O 2 1 3 1.221038345271 122.84092550 179.90614158 + O 4 1 2 1.229130363938 122.05418435 180.71637848 + C 7 5 4 1.453403653443 125.97752688 356.95594431 + H 13 7 5 1.105582050200 109.05711552 165.77331512 + H 8 7 5 1.098322006225 121.42117884 179.99413058 + H 13 7 5 1.105397249730 109.67553132 45.17568827 + H 13 7 5 1.108570282025 110.75943956 286.20858250 + H 3 2 1 1.021265083171 117.12596556 180.24888902 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.659315029594 0.00000000 0.00000000 + N 2 1 0 2.638962537187 113.82499417 0.00000000 + C 1 2 3 2.677890382083 130.46626342 0.11863218 + C 4 1 2 2.730720326904 109.64819984 0.35988294 + C 3 2 1 2.601094530412 121.84670874 359.57545523 + N 5 4 1 2.619125647040 131.78915696 180.47698927 + C 7 5 4 2.582504629154 105.85005569 179.33768403 + N 8 7 5 2.525137511665 113.62185217 359.64124489 + H 1 2 3 1.934990221484 114.02515121 180.42071344 + O 2 1 3 2.307428071579 122.84092550 179.90614158 + O 4 1 2 2.322719770729 122.05418435 180.71637848 + C 7 5 4 2.746534867048 125.97752688 356.95594431 + H 13 7 5 2.089247293457 109.05711552 165.77331512 + H 8 7 5 2.075527798624 121.42117884 179.99413058 + H 13 7 5 2.088898071179 109.67553132 45.17568827 + H 13 7 5 2.094894233230 110.75943956 286.20858250 + H 3 2 1 1.929911317330 117.12596556 180.24888902 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 3636 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9569 + la=0 lb=0: 1030 shell pairs + la=1 lb=0: 1299 shell pairs + la=1 lb=1: 427 shell pairs + la=2 lb=0: 488 shell pairs + la=2 lb=1: 322 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.37 + MB left = 4087.63 + 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= 694.483159060246 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.349e-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 ... 91526 +Total number of batches ... 1441 +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: 38.5 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: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -600.6661049000272214 0.00e+00 1.17e-04 3.14e-03 1.54e-04 2.1 + *** Restarting incremental Fock matrix formation *** + 2 -600.6661330572471797 -2.82e-05 3.75e-05 7.64e-04 1.40e-04 2.1 + 3 -600.6661345057405015 -1.45e-06 3.19e-05 6.91e-04 1.60e-04 1.3 + 4 -600.6661331915263418 1.31e-06 2.58e-05 4.54e-04 2.39e-04 1.3 + 5 -600.6661350977492475 -1.91e-06 4.73e-06 1.13e-04 1.88e-05 1.3 + 6 -600.6661350525819216 4.52e-08 3.40e-06 9.37e-05 5.05e-05 1.2 + 7 -600.6661351073314563 -5.47e-08 1.81e-06 5.69e-05 8.90e-06 1.1 + 8 -600.6661351069235479 4.08e-10 1.01e-06 2.78e-05 1.20e-05 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66613511007267 Eh -16344.95650 eV + +Components: +Nuclear Repulsion : 694.48315906024641 Eh 18897.84751 eV +Electronic Energy : -1295.14929417031908 Eh -35242.80400 eV +One Electron Energy: -2195.09876346833653 Eh -59731.67405 eV +Two Electron Energy: 899.94946929801745 Eh 24488.87005 eV + +Virial components: +Potential Energy : -1195.82570011088478 Eh -32540.07161 eV +Kinetic Energy : 595.15956500081211 Eh 16195.11511 eV +Virial Ratio : 2.00925225844140 + +DFT components: +N(Alpha) : 43.000021538440 electrons +N(Beta) : 43.000021538440 electrons +N(Total) : 86.000043076879 electrons +E(X) : -75.951327668955 Eh +E(C) : -2.945173929799 Eh +E(XC) : -78.896501598754 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.0791e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7752e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0150e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3172e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2049e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6921e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 12 sec +Finished LeanSCF after 13.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021569514 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.687704623846 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 ( 7.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000310655 0.000111499 -0.000025760 + 2 C : 0.000383743 -0.000163981 -0.000059630 + 3 N : 0.000215950 -0.000296272 -0.000054623 + 4 C : 0.000263244 0.000353590 -0.000001117 + 5 C : -0.000224511 -0.000065072 0.000017793 + 6 C : -0.000461604 -0.000149030 0.000038678 + 7 N : -0.000332985 -0.000011379 0.000036078 + 8 C : 0.000056243 -0.000152377 -0.000022312 + 9 N : -0.000289568 -0.000375529 -0.000004202 + 10 H : 0.000158719 0.000086081 -0.000010900 + 11 O : 0.000343804 -0.000160734 -0.000054955 + 12 O : 0.000237225 0.000463874 0.000006553 + 13 C : -0.000384757 0.000356617 0.000089005 + 14 H : -0.000077387 0.000074326 0.000010623 + 15 H : -0.000087813 -0.000060089 0.000003241 + 16 H : -0.000080422 0.000099258 -0.000003255 + 17 H : -0.000086787 0.000088897 0.000059421 + 18 H : 0.000056250 -0.000199677 -0.000024637 + +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 ... 0.0014529800 +RMS gradient ... 0.0001977255 +MAX gradient ... 0.0004638741 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000180319 0.000144985 -0.000184179 + 2 C : -0.000015394 -0.000040380 -0.000001504 + 3 N : 0.000018505 -0.000180176 -0.000298133 + 4 C : -0.000045998 0.000072320 0.000535539 + 5 C : -0.000118101 0.000040228 -0.000219031 + 6 C : 0.000026188 0.000039457 0.000155988 + 7 N : 0.000109143 -0.000031321 -0.000165992 + 8 C : -0.000101185 0.000006804 0.000336800 + 9 N : 0.000083528 0.000054265 -0.000160359 + 10 H : -0.000012689 -0.000013020 0.000019328 + 11 O : -0.000109272 0.000056443 0.000047838 + 12 O : 0.000029468 -0.000125295 -0.000109404 + 13 C : -0.000082283 0.000093570 -0.000052830 + 14 H : 0.000037545 0.000004593 -0.000011933 + 15 H : 0.000004793 -0.000001891 -0.000015175 + 16 H : 0.000005809 -0.000047708 -0.000020412 + 17 H : 0.000013755 -0.000065309 0.000007772 + 18 H : -0.000024134 -0.000007566 0.000135687 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000091635 -0.0000331485 -0.0002093652 + +Norm of the Cartesian gradient ... 0.0009424307 +RMS gradient ... 0.0001282486 +MAX gradient ... 0.0005355387 + +------- +TIMINGS +------- + +Total SCF gradient time .... 10.108 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.334 sec ( 3.3%) +RI-J Coulomb gradient .... 1.956 sec ( 19.3%) +XC gradient .... 7.697 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 .... -600.687704624 Eh +Current gradient norm .... 0.000942431 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 .... 0.999575904 +Lowest eigenvalues of augmented Hessian: + -0.000008216 0.005918185 0.011174929 0.017252081 0.018311993 +Length of the computed step .... 0.029133017 +The final length of the internal step .... 0.029133017 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0030539700 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0036171420 RMS(Int)= 1.3163395159 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000004112 +Previously predicted energy change .... -0.000006611 +Actually observed energy change .... -0.000007684 +Ratio of predicted to observed change .... 1.162292242 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000076838 0.0000050000 NO + RMS gradient 0.0000536454 0.0001000000 YES + MAX gradient 0.0001329007 0.0003000000 YES + RMS step 0.0030539700 0.0020000000 NO + MAX step 0.0095488377 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.03 + Max(Dihed) 0.55 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4072 0.000076 -0.0004 1.4069 + 2. B(N 2,C 1) 1.3965 0.000035 -0.0002 1.3962 + 3. B(C 3,N 0) 1.4171 0.000061 -0.0001 1.4170 + 4. B(C 4,C 3) 1.4450 0.000028 -0.0002 1.4449 + 5. B(C 5,C 4) 1.3973 0.000006 -0.0001 1.3973 + 6. B(C 5,N 2) 1.3764 0.000022 -0.0001 1.3763 + 7. B(N 6,C 4) 1.3860 -0.000044 -0.0000 1.3860 + 8. B(C 7,N 6) 1.3666 -0.000009 -0.0000 1.3666 + 9. B(N 8,C 7) 1.3362 0.000034 -0.0001 1.3361 + 10. B(N 8,C 5) 1.3581 -0.000046 -0.0000 1.3580 + 11. B(H 9,N 0) 1.0240 -0.000018 0.0000 1.0240 + 12. B(O 10,C 1) 1.2210 -0.000128 0.0002 1.2213 + 13. B(O 11,C 3) 1.2291 -0.000133 0.0002 1.2293 + 14. B(C 12,N 6) 1.4534 -0.000019 0.0002 1.4536 + 15. B(H 13,C 12) 1.1056 -0.000034 0.0002 1.1057 + 16. B(H 14,C 7) 1.0983 -0.000007 0.0000 1.0984 + 17. B(H 15,C 12) 1.1054 -0.000019 -0.0003 1.1051 + 18. B(H 16,C 12) 1.1086 -0.000011 -0.0000 1.1085 + 19. B(H 17,N 2) 1.0213 -0.000009 0.0000 1.0213 + 20. A(C 1,N 0,C 3) 130.47 -0.000084 0.02 130.48 + 21. A(C 1,N 0,H 9) 114.03 0.000043 -0.01 114.02 + 22. A(C 3,N 0,H 9) 115.51 0.000041 -0.01 115.50 + 23. A(N 2,C 1,O 10) 123.33 -0.000034 -0.00 123.33 + 24. A(N 0,C 1,O 10) 122.84 -0.000061 0.01 122.85 + 25. A(N 0,C 1,N 2) 113.82 0.000096 -0.03 113.79 + 26. A(C 1,N 2,H 17) 117.13 0.000081 -0.02 117.10 + 27. A(C 5,N 2,H 17) 121.02 0.000011 0.01 121.04 + 28. A(C 1,N 2,C 5) 121.85 -0.000093 0.02 121.86 + 29. A(N 0,C 3,C 4) 109.65 0.000020 -0.00 109.65 + 30. A(C 4,C 3,O 11) 128.30 0.000035 -0.01 128.29 + 31. A(N 0,C 3,O 11) 122.05 -0.000056 0.01 122.07 + 32. A(C 3,C 4,N 6) 131.79 0.000009 -0.00 131.79 + 33. A(C 3,C 4,C 5) 123.30 -0.000003 -0.01 123.29 + 34. A(C 5,C 4,N 6) 104.91 -0.000006 0.00 104.91 + 35. A(N 2,C 5,C 4) 120.91 0.000064 -0.01 120.90 + 36. A(C 4,C 5,N 8) 111.91 -0.000017 0.01 111.91 + 37. A(N 2,C 5,N 8) 127.18 -0.000047 0.01 127.18 + 38. A(C 7,N 6,C 12) 128.12 -0.000039 0.02 128.15 + 39. A(C 4,N 6,C 12) 125.98 -0.000010 -0.00 125.97 + 40. A(C 4,N 6,C 7) 105.85 0.000048 -0.02 105.83 + 41. A(N 6,C 7,N 8) 113.62 -0.000071 0.02 113.64 + 42. A(N 8,C 7,H 14) 124.96 0.000028 0.01 124.96 + 43. A(N 6,C 7,H 14) 121.42 0.000042 -0.03 121.40 + 44. A(C 5,N 8,C 7) 103.71 0.000045 -0.01 103.70 + 45. A(H 15,C 12,H 16) 107.88 0.000079 -0.03 107.85 + 46. A(H 13,C 12,H 16) 109.39 0.000026 -0.00 109.39 + 47. A(N 6,C 12,H 16) 110.76 -0.000080 0.01 110.77 + 48. A(H 13,C 12,H 15) 110.06 0.000013 0.01 110.07 + 49. A(N 6,C 12,H 15) 109.68 -0.000047 0.01 109.68 + 50. A(N 6,C 12,H 13) 109.06 0.000009 0.01 109.06 + 51. D(N 2,C 1,N 0,C 3) 0.12 0.000025 -0.26 -0.14 + 52. D(N 2,C 1,N 0,H 9) -179.58 -0.000011 0.38 -179.20 + 53. D(O 10,C 1,N 0,H 9) 0.33 0.000019 0.25 0.58 + 54. D(O 10,C 1,N 0,C 3) -179.98 0.000055 -0.39 -180.37 + 55. D(H 17,N 2,C 1,N 0) -179.75 0.000071 -0.44 -180.19 + 56. D(C 5,N 2,C 1,N 0) -0.42 0.000007 0.02 -0.40 + 57. D(C 5,N 2,C 1,O 10) 179.67 -0.000023 0.15 179.82 + 58. D(H 17,N 2,C 1,O 10) 0.34 0.000041 -0.32 0.03 + 59. D(O 11,C 3,N 0,H 9) 0.41 0.000073 -0.40 0.01 + 60. D(O 11,C 3,N 0,C 1) -179.28 0.000036 0.25 -179.03 + 61. D(C 4,C 3,N 0,C 1) 0.36 -0.000074 0.50 0.86 + 62. D(C 4,C 3,N 0,H 9) -179.95 -0.000037 -0.15 -180.09 + 63. D(N 6,C 4,C 3,N 0) -179.52 0.000067 -0.12 -179.64 + 64. D(C 5,C 4,C 3,O 11) 179.03 -0.000022 -0.28 178.76 + 65. D(C 5,C 4,C 3,N 0) -0.58 0.000097 -0.55 -1.13 + 66. D(N 6,C 4,C 3,O 11) 0.09 -0.000052 0.15 0.24 + 67. D(N 8,C 5,C 4,N 6) -0.09 -0.000039 0.02 -0.06 + 68. D(N 2,C 5,C 4,N 6) 179.53 -0.000057 0.07 179.60 + 69. D(N 2,C 5,C 4,C 3) 0.35 -0.000081 0.40 0.75 + 70. D(N 8,C 5,N 2,H 17) -0.93 -0.000066 0.42 -0.50 + 71. D(N 8,C 5,N 2,C 1) 179.77 0.000001 -0.06 179.72 + 72. D(N 8,C 5,C 4,C 3) -179.27 -0.000063 0.36 -178.92 + 73. D(C 4,C 5,N 2,H 17) 179.52 -0.000046 0.37 179.88 + 74. D(C 4,C 5,N 2,C 1) 0.21 0.000021 -0.11 0.11 + 75. D(C 12,N 6,C 4,C 5) 177.87 0.000052 -0.05 177.82 + 76. D(C 12,N 6,C 4,C 3) -3.04 0.000079 -0.42 -3.47 + 77. D(C 7,N 6,C 4,C 5) 0.25 0.000090 -0.10 0.15 + 78. D(C 7,N 6,C 4,C 3) 179.34 0.000116 -0.47 178.87 + 79. D(H 14,C 7,N 6,C 4) 179.99 -0.000016 -0.07 179.93 + 80. D(N 8,C 7,N 6,C 12) -177.91 -0.000080 0.09 -177.81 + 81. D(N 8,C 7,N 6,C 4) -0.36 -0.000117 0.13 -0.22 + 82. D(H 14,C 7,N 6,C 12) 2.44 0.000022 -0.11 2.34 + 83. D(C 5,N 8,C 7,H 14) 179.93 -0.000015 0.08 180.01 + 84. D(C 5,N 8,C 7,N 6) 0.30 0.000091 -0.12 0.18 + 85. D(C 7,N 8,C 5,C 4) -0.12 -0.000029 0.06 -0.06 + 86. D(C 7,N 8,C 5,N 2) -179.71 -0.000010 0.01 -179.70 + 87. D(H 16,C 12,N 6,C 4) -73.79 -0.000001 0.03 -73.76 + 88. D(H 15,C 12,N 6,C 7) -137.74 -0.000026 0.05 -137.68 + 89. D(H 15,C 12,N 6,C 4) 45.18 0.000017 0.00 45.18 + 90. D(H 13,C 12,N 6,C 7) -17.14 -0.000032 0.07 -17.07 + 91. D(H 13,C 12,N 6,C 4) 165.77 0.000011 0.02 165.80 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.007 %) +Internal coordinates : 0.000 s ( 0.004 %) +B/P matrices and projection : 0.027 s ( 2.580 %) +Hessian update/contruction : 0.650 s (63.208 %) +Making the step : 0.033 s ( 3.252 %) +Converting the step to Cartesian: 0.000 s ( 0.016 %) +Storing new data : 0.000 s ( 0.010 %) +Checking convergence : 0.009 s ( 0.874 %) +Final printing : 0.309 s (30.049 %) +Total time : 1.029 s + +Time for energy+gradient : 24.765 s +Time for complete geometry iter : 26.534 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.492013 0.633866 -0.172673 + C 1.694471 -0.750074 -0.324414 + N 0.519518 -1.501783 -0.261510 + C 0.299659 1.372594 0.028220 + C -0.826687 0.469695 0.089058 + C -0.708791 -0.914622 -0.059642 + N -2.183200 0.695653 0.261491 + C -2.775631 -0.534785 0.210270 + N -1.913688 -1.536746 0.014267 + H 2.350159 1.189473 -0.231234 + O 2.798096 -1.242998 -0.499136 + O 0.299625 2.598112 0.124960 + C -2.810230 1.984708 0.502480 + H -3.900485 1.891364 0.343435 + H -3.862103 -0.651794 0.321117 + H -2.389386 2.738181 -0.187718 + H -2.617578 2.327936 1.538800 + H 0.608217 -2.513529 -0.368784 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.819496 1.197834 -0.326304 + 1 C 6.0000 0 12.011 3.202087 -1.417435 -0.613053 + 2 N 7.0000 0 14.007 0.981747 -2.837959 -0.494182 + 3 C 6.0000 0 12.011 0.566273 2.593828 0.053329 + 4 C 6.0000 0 12.011 -1.562213 0.887595 0.168294 + 5 C 6.0000 0 12.011 -1.339422 -1.728385 -0.112707 + 6 N 7.0000 0 14.007 -4.125650 1.314594 0.494147 + 7 C 6.0000 0 12.011 -5.245182 -1.010597 0.397353 + 8 N 7.0000 0 14.007 -3.616346 -2.904029 0.026961 + 9 H 1.0000 0 1.008 4.441157 2.247778 -0.436969 + 10 O 8.0000 0 15.999 5.287636 -2.348926 -0.943230 + 11 O 8.0000 0 15.999 0.566209 4.909721 0.236140 + 12 C 6.0000 0 12.011 -5.310564 3.750554 0.949549 + 13 H 1.0000 0 1.008 -7.370848 3.574161 0.648998 + 14 H 1.0000 0 1.008 -7.298317 -1.231713 0.606823 + 15 H 1.0000 0 1.008 -4.515285 5.174413 -0.354735 + 16 H 1.0000 0 1.008 -4.946506 4.399162 2.907910 + 17 H 1.0000 0 1.008 1.149364 -4.749881 -0.696901 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.406878262764 0.00000000 0.00000000 + N 2 1 0 1.396258669480 113.80594135 0.00000000 + C 1 2 3 1.416963655413 130.48372938 359.85608150 + C 4 1 2 1.444847486089 109.64337940 0.86187842 + C 3 2 1 1.376318711319 121.86599069 359.59826544 + N 5 4 1 1.385971502467 131.78593890 180.36350620 + C 7 5 4 1.366592656960 105.83350674 178.86987796 + N 8 7 5 1.336146741946 113.64193305 359.78130124 + H 1 2 3 1.023983700953 114.01518691 180.80197877 + O 2 1 3 1.221265927884 122.85473990 179.77827949 + O 4 1 2 1.229330175670 122.06689799 180.96947215 + C 7 5 4 1.453582854860 125.97305280 356.53132107 + H 13 7 5 1.105741339306 109.06365241 165.79545663 + H 8 7 5 1.098362595396 121.39603931 179.93308138 + H 13 7 5 1.105081191260 109.68380146 45.17899841 + H 13 7 5 1.108548403106 110.76864780 286.23826127 + H 3 2 1 1.021275840318 117.09917604 179.80980437 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.658614620391 0.00000000 0.00000000 + N 2 1 0 2.638546497431 113.80594135 0.00000000 + C 1 2 3 2.677673250451 130.48372938 359.85608150 + C 4 1 2 2.730366053993 109.64337940 0.86187842 + C 3 2 1 2.600865437384 121.86599069 359.59826544 + N 5 4 1 2.619106569082 131.78593890 180.36350620 + C 7 5 4 2.582485858283 105.83350674 178.86987796 + N 8 7 5 2.524951417008 113.64193305 359.78130124 + H 1 2 3 1.935048760400 114.01518691 180.80197877 + O 2 1 3 2.307858140389 122.85473990 179.77827949 + O 4 1 2 2.323097360182 122.06689799 180.96947215 + C 7 5 4 2.746873508648 125.97305280 356.53132107 + H 13 7 5 2.089548306244 109.06365241 165.79545663 + H 8 7 5 2.075604501041 121.39603931 179.93308138 + H 13 7 5 2.088300807229 109.68380146 45.17899841 + H 13 7 5 2.094852888067 110.76864780 286.23826127 + H 3 2 1 1.929931645391 117.09917604 179.80980437 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 3636 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9569 + la=0 lb=0: 1030 shell pairs + la=1 lb=0: 1299 shell pairs + la=1 lb=1: 427 shell pairs + la=2 lb=0: 488 shell pairs + la=2 lb=1: 322 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.37 + MB left = 4087.63 + 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= 694.507919796563 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.350e-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 ... 91527 +Total number of batches ... 1441 +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 1.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.8 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6660981896759495 0.00e+00 4.70e-05 1.18e-03 3.35e-03 0.700 2.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -600.6661092224728691 -1.10e-05 1.40e-04 3.59e-03 2.36e-03 1.2 + *** Restarting incremental Fock matrix formation *** + 3 -600.6661372258442952 -2.80e-05 1.93e-05 5.86e-04 6.39e-05 2.2 + 4 -600.6661375054770815 -2.80e-07 1.05e-05 2.14e-04 3.87e-05 1.0 + 5 -600.6661373159302002 1.90e-07 9.43e-06 2.21e-04 8.60e-05 1.1 + 6 -600.6661375533453793 -2.37e-07 2.60e-06 5.89e-05 1.23e-05 1.2 + 7 -600.6661375394485276 1.39e-08 1.81e-06 4.60e-05 2.93e-05 1.3 + 8 -600.6661375548153501 -1.54e-08 7.41e-07 1.67e-05 2.90e-06 1.2 + 9 -600.6661375539740675 8.41e-10 4.52e-07 1.37e-05 5.70e-06 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66613755600156 Eh -16344.95656 eV + +Components: +Nuclear Repulsion : 694.50791979656310 Eh 18898.52128 eV +Electronic Energy : -1295.17405735256466 Eh -35243.47784 eV +One Electron Energy: -2195.14661116477100 Eh -59732.97606 eV +Two Electron Energy: 899.97255381220634 Eh 24489.49821 eV + +Virial components: +Potential Energy : -1195.82675074451822 Eh -32540.10019 eV +Kinetic Energy : 595.16061318851666 Eh 16195.14363 eV +Virial Ratio : 2.00925048507157 + +DFT components: +N(Alpha) : 43.000021115221 electrons +N(Beta) : 43.000021115221 electrons +N(Total) : 86.000042230441 electrons +E(X) : -75.951562719793 Eh +E(C) : -2.945202276268 Eh +E(XC) : -78.896764996061 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.4128e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3684e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.5178e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3596e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 5.6971e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.5152e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 15.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021570120 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.687707676120 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 ( 7.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000310672 0.000111218 -0.000024531 + 2 C : 0.000383719 -0.000164027 -0.000059048 + 3 N : 0.000216139 -0.000296181 -0.000052940 + 4 C : 0.000263007 0.000353557 -0.000002375 + 5 C : -0.000225855 -0.000065988 0.000017667 + 6 C : -0.000464903 -0.000147901 0.000038653 + 7 N : -0.000332634 -0.000011732 0.000036353 + 8 C : 0.000060643 -0.000152269 -0.000022562 + 9 N : -0.000289608 -0.000375519 -0.000004431 + 10 H : 0.000158639 0.000086129 -0.000011547 + 11 O : 0.000343849 -0.000160753 -0.000054550 + 12 O : 0.000236850 0.000464108 0.000004605 + 13 C : -0.000384702 0.000356540 0.000089807 + 14 H : -0.000077356 0.000074327 0.000010750 + 15 H : -0.000087704 -0.000060058 0.000003019 + 16 H : -0.000080227 0.000099277 -0.000003046 + 17 H : -0.000086757 0.000088859 0.000059666 + 18 H : 0.000056227 -0.000199586 -0.000025489 + +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 ... 0.0014541092 +RMS gradient ... 0.0001978792 +MAX gradient ... 0.0004649031 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000006324 -0.000185707 0.000063553 + 2 C : -0.000250970 0.000121485 0.000385190 + 3 N : 0.000003317 0.000080236 -0.000234107 + 4 C : -0.000092397 -0.000146221 -0.000232689 + 5 C : -0.000036709 -0.000018874 -0.000082841 + 6 C : -0.000016683 0.000051982 0.000079315 + 7 N : 0.000119506 -0.000101874 0.000108779 + 8 C : 0.000116969 -0.000041502 -0.000076568 + 9 N : 0.000071917 0.000036150 0.000012856 + 10 H : -0.000011555 -0.000002746 -0.000092797 + 11 O : 0.000152103 -0.000063115 -0.000095844 + 12 O : 0.000008140 0.000115693 0.000128841 + 13 C : 0.000071131 0.000281176 -0.000082479 + 14 H : -0.000066619 0.000009559 -0.000027400 + 15 H : -0.000013368 0.000022388 0.000009982 + 16 H : -0.000081514 -0.000157661 0.000144942 + 17 H : 0.000017706 -0.000006743 -0.000033501 + 18 H : 0.000002703 0.000005773 0.000024769 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000070130 -0.0000347858 -0.0002127624 + +Norm of the Cartesian gradient ... 0.0008479248 +RMS gradient ... 0.0001153880 +MAX gradient ... 0.0003851896 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.082 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.318 sec ( 3.5%) +RI-J Coulomb gradient .... 1.715 sec ( 18.9%) +XC gradient .... 7.020 sec ( 77.3%) + +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 .... -600.687707676 Eh +Current gradient norm .... 0.000847925 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 .... 0.999947266 +Lowest eigenvalues of augmented Hessian: + -0.000002383 0.004975748 0.011533884 0.017439562 0.018033637 +Length of the computed step .... 0.010270123 +The final length of the internal step .... 0.010270123 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0010766014 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0012110812 RMS(Int)= 0.0010757461 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001192 +Previously predicted energy change .... -0.000004112 +Actually observed energy change .... -0.000003052 +Ratio of predicted to observed change .... 0.742336525 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000030523 0.0000050000 YES + RMS gradient 0.0000565904 0.0001000000 YES + MAX gradient 0.0002309295 0.0003000000 YES + RMS step 0.0010766014 0.0020000000 YES + MAX step 0.0038012373 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.01 + Max(Dihed) 0.22 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) 1.4069 -0.000160 0.0001 1.4070 + 2. B(N 2,C 1) 1.3963 -0.000136 0.0001 1.3964 + 3. B(C 3,N 0) 1.4170 0.000001 -0.0000 1.4169 + 4. B(C 4,C 3) 1.4448 -0.000110 0.0001 1.4449 + 5. B(C 5,C 4) 1.3973 -0.000071 0.0001 1.3973 + 6. B(C 5,N 2) 1.3763 -0.000074 0.0001 1.3764 + 7. B(N 6,C 4) 1.3860 -0.000100 0.0001 1.3860 + 8. B(C 7,N 6) 1.3666 -0.000021 0.0000 1.3666 + 9. B(N 8,C 7) 1.3361 -0.000048 0.0000 1.3362 + 10. B(N 8,C 5) 1.3580 -0.000114 0.0001 1.3581 + 11. B(H 9,N 0) 1.0240 -0.000005 -0.0000 1.0240 + 12. B(O 10,C 1) 1.2213 0.000177 -0.0001 1.2212 + 13. B(O 11,C 3) 1.2293 0.000126 -0.0000 1.2293 + 14. B(C 12,N 6) 1.4536 0.000134 -0.0001 1.4535 + 15. B(H 13,C 12) 1.1057 0.000070 -0.0001 1.1057 + 16. B(H 14,C 7) 1.0984 0.000011 -0.0000 1.0983 + 17. B(H 15,C 12) 1.1051 -0.000231 0.0004 1.1054 + 18. B(H 16,C 12) 1.1085 -0.000031 0.0000 1.1086 + 19. B(H 17,N 2) 1.0213 -0.000009 0.0000 1.0213 + 20. A(C 1,N 0,C 3) 130.48 0.000027 -0.00 130.48 + 21. A(C 1,N 0,H 9) 114.02 -0.000019 0.00 114.02 + 22. A(C 3,N 0,H 9) 115.50 -0.000008 0.00 115.50 + 23. A(N 2,C 1,O 10) 123.34 0.000004 -0.00 123.34 + 24. A(N 0,C 1,O 10) 122.85 -0.000008 0.00 122.86 + 25. A(N 0,C 1,N 2) 113.81 0.000003 0.01 113.82 + 26. A(C 1,N 2,H 17) 117.10 0.000002 -0.01 117.09 + 27. A(C 5,N 2,H 17) 121.03 0.000008 -0.00 121.03 + 28. A(C 1,N 2,C 5) 121.87 -0.000010 0.01 121.88 + 29. A(N 0,C 3,C 4) 109.64 -0.000027 0.00 109.65 + 30. A(C 4,C 3,O 11) 128.29 0.000004 -0.00 128.29 + 31. A(N 0,C 3,O 11) 122.07 0.000023 -0.00 122.06 + 32. A(C 3,C 4,N 6) 131.79 -0.000006 -0.00 131.79 + 33. A(C 3,C 4,C 5) 123.29 -0.000021 0.00 123.29 + 34. A(C 5,C 4,N 6) 104.91 0.000028 -0.00 104.91 + 35. A(N 2,C 5,C 4) 120.90 0.000027 0.00 120.91 + 36. A(C 4,C 5,N 8) 111.91 0.000023 -0.00 111.91 + 37. A(N 2,C 5,N 8) 127.18 -0.000050 0.00 127.18 + 38. A(C 7,N 6,C 12) 128.15 0.000040 0.00 128.15 + 39. A(C 4,N 6,C 12) 125.97 0.000011 -0.01 125.97 + 40. A(C 4,N 6,C 7) 105.83 -0.000050 0.00 105.84 + 41. A(N 6,C 7,N 8) 113.64 0.000031 -0.00 113.64 + 42. A(N 8,C 7,H 14) 124.96 0.000007 0.00 124.97 + 43. A(N 6,C 7,H 14) 121.40 -0.000038 -0.00 121.40 + 44. A(C 5,N 8,C 7) 103.70 -0.000032 0.00 103.70 + 45. A(H 15,C 12,H 16) 107.85 -0.000009 0.00 107.86 + 46. A(H 13,C 12,H 16) 109.39 0.000022 -0.00 109.38 + 47. A(N 6,C 12,H 16) 110.77 -0.000013 -0.00 110.77 + 48. A(H 13,C 12,H 15) 110.07 -0.000008 0.01 110.08 + 49. A(N 6,C 12,H 15) 109.68 -0.000016 -0.00 109.68 + 50. A(N 6,C 12,H 13) 109.06 0.000024 -0.00 109.06 + 51. D(N 2,C 1,N 0,C 3) -0.14 0.000048 -0.18 -0.33 + 52. D(N 2,C 1,N 0,H 9) -179.20 0.000076 -0.14 -179.34 + 53. D(O 10,C 1,N 0,H 9) 0.58 -0.000017 0.02 0.60 + 54. D(O 10,C 1,N 0,C 3) 179.63 -0.000046 -0.02 179.61 + 55. D(H 17,N 2,C 1,N 0) 179.81 -0.000026 0.00 179.81 + 56. D(C 5,N 2,C 1,N 0) -0.40 -0.000086 0.22 -0.19 + 57. D(C 5,N 2,C 1,O 10) 179.82 0.000008 0.06 179.88 + 58. D(H 17,N 2,C 1,O 10) 0.03 0.000068 -0.16 -0.12 + 59. D(O 11,C 3,N 0,H 9) 0.01 -0.000094 0.17 0.18 + 60. D(O 11,C 3,N 0,C 1) -179.03 -0.000065 0.22 -178.81 + 61. D(C 4,C 3,N 0,C 1) 0.86 0.000015 0.06 0.93 + 62. D(C 4,C 3,N 0,H 9) 179.90 -0.000014 0.02 179.92 + 63. D(N 6,C 4,C 3,N 0) -179.64 -0.000063 0.12 -179.51 + 64. D(C 5,C 4,C 3,O 11) 178.76 0.000043 -0.15 178.61 + 65. D(C 5,C 4,C 3,N 0) -1.13 -0.000044 0.01 -1.11 + 66. D(N 6,C 4,C 3,O 11) 0.25 0.000024 -0.04 0.21 + 67. D(N 8,C 5,C 4,N 6) -0.06 0.000026 -0.03 -0.09 + 68. D(N 2,C 5,C 4,N 6) 179.60 0.000024 -0.04 179.57 + 69. D(N 2,C 5,C 4,C 3) 0.75 0.000009 0.05 0.80 + 70. D(N 8,C 5,N 2,H 17) -0.50 -0.000001 0.04 -0.46 + 71. D(N 8,C 5,N 2,C 1) 179.72 0.000061 -0.17 179.55 + 72. D(N 8,C 5,C 4,C 3) -178.91 0.000011 0.06 -178.85 + 73. D(C 4,C 5,N 2,H 17) 179.89 0.000001 0.05 179.94 + 74. D(C 4,C 5,N 2,C 1) 0.11 0.000063 -0.17 -0.06 + 75. D(C 12,N 6,C 4,C 5) 177.82 -0.000005 -0.01 177.81 + 76. D(C 12,N 6,C 4,C 3) -3.47 0.000011 -0.10 -3.57 + 77. D(C 7,N 6,C 4,C 5) 0.16 -0.000029 0.01 0.17 + 78. D(C 7,N 6,C 4,C 3) 178.87 -0.000013 -0.09 178.78 + 79. D(H 14,C 7,N 6,C 4) 179.93 0.000008 -0.01 179.92 + 80. D(N 8,C 7,N 6,C 12) -177.81 0.000001 0.03 -177.78 + 81. D(N 8,C 7,N 6,C 4) -0.22 0.000024 0.02 -0.20 + 82. D(H 14,C 7,N 6,C 12) 2.34 -0.000015 -0.00 2.34 + 83. D(C 5,N 8,C 7,H 14) -179.98 0.000008 -0.00 -179.99 + 84. D(C 5,N 8,C 7,N 6) 0.18 -0.000008 -0.03 0.14 + 85. D(C 7,N 8,C 5,C 4) -0.06 -0.000011 0.04 -0.03 + 86. D(C 7,N 8,C 5,N 2) -179.70 -0.000010 0.05 -179.66 + 87. D(H 16,C 12,N 6,C 4) -73.76 0.000014 0.01 -73.75 + 88. D(H 15,C 12,N 6,C 7) -137.68 0.000011 -0.00 -137.68 + 89. D(H 15,C 12,N 6,C 4) 45.18 -0.000015 0.01 45.19 + 90. D(H 13,C 12,N 6,C 7) -17.07 0.000006 0.00 -17.06 + 91. D(H 13,C 12,N 6,C 4) 165.80 -0.000020 0.02 165.82 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.080 %) +Internal coordinates : 0.000 s ( 0.084 %) +B/P matrices and projection : 0.001 s ( 2.007 %) +Hessian update/contruction : 0.045 s (94.275 %) +Making the step : 0.001 s ( 1.712 %) +Converting the step to Cartesian: 0.000 s ( 0.205 %) +Storing new data : 0.000 s ( 0.098 %) +Checking convergence : 0.000 s ( 0.126 %) +Final printing : 0.001 s ( 1.412 %) +Total time : 0.048 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 9 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.492144 0.633965 -0.172402 + C 1.694399 -0.749938 -0.325851 + N 0.519691 -1.501989 -0.260023 + C 0.299834 1.372532 0.029334 + C -0.826532 0.469549 0.090559 + C -0.708697 -0.914800 -0.058410 + N -2.183261 0.695608 0.261678 + C -2.775851 -0.534745 0.209720 + N -1.913774 -1.536828 0.014788 + H 2.350254 1.189629 -0.230906 + O 2.797852 -1.242797 -0.501434 + O 0.299506 2.598192 0.123719 + C -2.810243 1.984654 0.502482 + H -3.900317 1.891443 0.342635 + H -3.862411 -0.651601 0.319703 + H -2.388567 2.738450 -0.187437 + H -2.618388 2.327565 1.539096 + H 0.608340 -2.513636 -0.368265 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.819744 1.198020 -0.325792 + 1 C 6.0000 0 12.011 3.201950 -1.417178 -0.615769 + 2 N 7.0000 0 14.007 0.982074 -2.838347 -0.491373 + 3 C 6.0000 0 12.011 0.566604 2.593709 0.055433 + 4 C 6.0000 0 12.011 -1.561920 0.887319 0.171133 + 5 C 6.0000 0 12.011 -1.339242 -1.728721 -0.110378 + 6 N 7.0000 0 14.007 -4.125765 1.314509 0.494500 + 7 C 6.0000 0 12.011 -5.245597 -1.010522 0.396313 + 8 N 7.0000 0 14.007 -3.616508 -2.904185 0.027945 + 9 H 1.0000 0 1.008 4.441337 2.248073 -0.436349 + 10 O 8.0000 0 15.999 5.287173 -2.348547 -0.947572 + 11 O 8.0000 0 15.999 0.565985 4.909872 0.233794 + 12 C 6.0000 0 12.011 -5.310589 3.750453 0.949553 + 13 H 1.0000 0 1.008 -7.370531 3.574309 0.647486 + 14 H 1.0000 0 1.008 -7.298900 -1.231347 0.604151 + 15 H 1.0000 0 1.008 -4.513738 5.174920 -0.354204 + 16 H 1.0000 0 1.008 -4.948036 4.398461 2.908471 + 17 H 1.0000 0 1.008 1.149596 -4.750085 -0.695919 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.406997118779 0.00000000 0.00000000 + N 2 1 0 1.396370937644 113.80738513 0.00000000 + C 1 2 3 1.416962353265 130.47852626 359.67858858 + C 4 1 2 1.444931348482 109.64777709 0.92835337 + C 3 2 1 1.376362985035 121.86701143 359.81631644 + N 5 4 1 1.386036408017 131.78616014 180.48237653 + C 7 5 4 1.366613100860 105.83814592 178.78265118 + N 8 7 5 1.336168265697 113.63901607 359.79764020 + H 1 2 3 1.023981628467 114.01956017 180.66702516 + O 2 1 3 1.221207301725 122.85592267 179.93768494 + O 4 1 2 1.229289455276 122.06284212 181.18422761 + C 7 5 4 1.453524568992 125.96754867 356.42995991 + H 13 7 5 1.105667979128 109.05978405 165.81562699 + H 8 7 5 1.098346786134 121.39555971 179.91911537 + H 13 7 5 1.105443240378 109.68174159 45.19407920 + H 13 7 5 1.108587425939 110.76782739 286.25013036 + H 3 2 1 1.021276848570 117.09568741 179.81643748 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.658839225708 0.00000000 0.00000000 + N 2 1 0 2.638758653513 113.80738513 0.00000000 + C 1 2 3 2.677670789748 130.47852626 359.67858858 + C 4 1 2 2.730524530948 109.64777709 0.92835337 + C 3 2 1 2.600949102583 121.86701143 359.81631644 + N 5 4 1 2.619229222797 131.78616014 180.48237653 + C 7 5 4 2.582524491655 105.83814592 178.78265118 + N 8 7 5 2.524992091004 113.63901607 359.79764020 + H 1 2 3 1.935044843969 114.01956017 180.66702516 + O 2 1 3 2.307747353005 122.85592267 179.93768494 + O 4 1 2 2.323020409788 122.06284212 181.18422761 + C 7 5 4 2.746763364320 125.96754867 356.42995991 + H 13 7 5 2.089409675599 109.05978405 165.81562699 + H 8 7 5 2.075574625866 121.39555971 179.91911537 + H 13 7 5 2.088984980909 109.68174159 45.19407920 + H 13 7 5 2.094926630533 110.76782739 286.25013036 + H 3 2 1 1.929933550712 117.09568741 179.81643748 + +--------------------- +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 H : 4s1p contracted to 2s1p pattern {31/1} + Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +--------------------------------- +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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + Group 4 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +------------------------------------------------------------------------------ + 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 ... 3636 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9569 + la=0 lb=0: 1030 shell pairs + la=1 lb=0: 1299 shell pairs + la=1 lb=1: 427 shell pairs + la=2 lb=0: 488 shell pairs + la=2 lb=1: 322 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.37 + MB left = 4087.63 + 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= 694.490573882515 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.354e-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 ... 91530 +Total number of batches ... 1441 +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: 38.5 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 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 .... 694.4905738825 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: 14.0 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -600.6661322712164974 0.00e+00 3.90e-05 9.37e-04 7.54e-05 1.4 + *** Restarting incremental Fock matrix formation *** + 2 -600.6661387719831282 -6.50e-06 1.52e-05 3.33e-04 7.32e-05 1.9 + 3 -600.6661392196996303 -4.48e-07 1.09e-05 3.03e-04 5.26e-05 1.2 + 4 -600.6661389495724279 2.70e-07 8.62e-06 2.08e-04 1.16e-04 1.2 + 5 -600.6661392787317482 -3.29e-07 2.10e-06 4.73e-05 7.17e-06 1.2 + 6 -600.6661392681734242 1.06e-08 1.47e-06 3.67e-05 1.85e-05 1.1 + 7 -600.6661392790941818 -1.09e-08 9.15e-07 2.67e-05 4.22e-06 1.1 + 8 -600.6661392745426156 4.55e-09 5.53e-07 1.21e-05 7.14e-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 : -600.66613927821038 Eh -16344.95661 eV + +Components: +Nuclear Repulsion : 694.49057388251470 Eh 18898.04927 eV +Electronic Energy : -1295.15671316072508 Eh -35243.00588 eV +One Electron Energy: -2195.11242063938198 Eh -59732.04568 eV +Two Electron Energy: 899.95570747865690 Eh 24489.03980 eV + +Virial components: +Potential Energy : -1195.82548077860383 Eh -32540.06564 eV +Kinetic Energy : 595.15934150039334 Eh 16195.10903 eV +Virial Ratio : 2.00925264444969 + +DFT components: +N(Alpha) : 43.000021046061 electrons +N(Beta) : 43.000021046061 electrons +N(Total) : 86.000042092123 electrons +E(X) : -75.951252942798 Eh +E(C) : -2.945180629848 Eh +E(XC) : -78.896433572646 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.5516e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2081e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.5333e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.2255e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.1440e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2189e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.739357 -509.9238 + 1 2.0000 -18.733895 -509.7752 + 2 2.0000 -14.085815 -383.2945 + 3 2.0000 -14.058222 -382.5437 + 4 2.0000 -14.047790 -382.2598 + 5 2.0000 -14.002070 -381.0157 + 6 2.0000 -10.033899 -273.0363 + 7 2.0000 -10.012674 -272.4587 + 8 2.0000 -9.978757 -271.5358 + 9 2.0000 -9.976401 -271.4717 + 10 2.0000 -9.962758 -271.1004 + 11 2.0000 -9.942508 -270.5494 + 12 2.0000 -0.974083 -26.5061 + 13 2.0000 -0.954934 -25.9851 + 14 2.0000 -0.940467 -25.5914 + 15 2.0000 -0.880279 -23.9536 + 16 2.0000 -0.838345 -22.8125 + 17 2.0000 -0.819049 -22.2875 + 18 2.0000 -0.711111 -19.3503 + 19 2.0000 -0.668325 -18.1860 + 20 2.0000 -0.611213 -16.6319 + 21 2.0000 -0.602975 -16.4078 + 22 2.0000 -0.580023 -15.7832 + 23 2.0000 -0.524673 -14.2771 + 24 2.0000 -0.509266 -13.8578 + 25 2.0000 -0.481437 -13.1006 + 26 2.0000 -0.453490 -12.3401 + 27 2.0000 -0.444831 -12.1045 + 28 2.0000 -0.420747 -11.4491 + 29 2.0000 -0.419158 -11.4059 + 30 2.0000 -0.408325 -11.1111 + 31 2.0000 -0.383285 -10.4297 + 32 2.0000 -0.376774 -10.2526 + 33 2.0000 -0.374476 -10.1900 + 34 2.0000 -0.367000 -9.9866 + 35 2.0000 -0.363701 -9.8968 + 36 2.0000 -0.301193 -8.1959 + 37 2.0000 -0.259656 -7.0656 + 38 2.0000 -0.257225 -6.9994 + 39 2.0000 -0.247441 -6.7332 + 40 2.0000 -0.244585 -6.6555 + 41 2.0000 -0.218792 -5.9536 + 42 2.0000 -0.202857 -5.5200 + 43 0.0000 -0.068899 -1.8748 + 44 0.0000 -0.017427 -0.4742 + 45 0.0000 -0.008535 -0.2322 + 46 0.0000 0.029817 0.8114 + 47 0.0000 0.037042 1.0080 + 48 0.0000 0.053929 1.4675 + 49 0.0000 0.061821 1.6822 + 50 0.0000 0.077834 2.1180 + 51 0.0000 0.084501 2.2994 + 52 0.0000 0.092706 2.5227 + 53 0.0000 0.111280 3.0281 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.159624 + 1 C : 0.137197 + 2 N : -0.083995 + 3 C : 0.147523 + 4 C : -0.081747 + 5 C : 0.030782 + 6 N : -0.200955 + 7 C : 0.122309 + 8 N : -0.131066 + 9 H : 0.147835 + 10 O : -0.192757 + 11 O : -0.184583 + 12 C : 0.080181 + 13 H : 0.048037 + 14 H : 0.031265 + 15 H : 0.076059 + 16 H : 0.067061 + 17 H : 0.146477 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.401700 s : 3.401700 + pz : 1.587800 p : 3.741455 + px : 1.104707 + py : 1.048948 + dz2 : 0.002134 d : 0.016469 + dxz : 0.001643 + dyz : 0.002714 + dx2y2 : 0.004795 + dxy : 0.005182 + + 1 C s : 2.989449 s : 2.989449 + pz : 0.916725 p : 2.744606 + px : 0.884036 + py : 0.943845 + dz2 : 0.008020 d : 0.128747 + dxz : 0.025050 + dyz : 0.015763 + dx2y2 : 0.041404 + dxy : 0.038510 + + 2 N s : 3.359139 s : 3.359139 + pz : 1.591425 p : 3.706394 + px : 1.053292 + py : 1.061677 + dz2 : 0.002169 d : 0.018461 + dxz : 0.004336 + dyz : 0.001299 + dx2y2 : 0.005469 + dxy : 0.005188 + + 3 C s : 2.984746 s : 2.984746 + pz : 0.897974 p : 2.756760 + px : 0.993612 + py : 0.865175 + dz2 : 0.006397 d : 0.110971 + dxz : 0.009353 + dyz : 0.025088 + dx2y2 : 0.021658 + dxy : 0.048475 + + 4 C s : 3.112368 s : 3.112368 + pz : 1.161284 p : 2.920930 + px : 0.863970 + py : 0.895676 + dz2 : 0.004851 d : 0.048449 + dxz : 0.010035 + dyz : 0.005637 + dx2y2 : 0.016098 + dxy : 0.011827 + + 5 C s : 3.024191 s : 3.024191 + pz : 1.015401 p : 2.867881 + px : 0.837210 + py : 1.015270 + dz2 : 0.005787 d : 0.077146 + dxz : 0.016918 + dyz : 0.009721 + dx2y2 : 0.024138 + dxy : 0.020582 + + 6 N s : 3.419071 s : 3.419071 + pz : 1.481696 p : 3.750711 + px : 1.150882 + py : 1.118133 + dz2 : 0.002595 d : 0.031173 + dxz : 0.006080 + dyz : 0.005376 + dx2y2 : 0.009004 + dxy : 0.008118 + + 7 C s : 3.109203 s : 3.109203 + pz : 1.014641 p : 2.701536 + px : 0.874272 + py : 0.812624 + dz2 : 0.004893 d : 0.066951 + dxz : 0.005579 + dyz : 0.014115 + dx2y2 : 0.024745 + dxy : 0.017618 + + 8 N s : 3.528924 s : 3.528924 + pz : 1.202769 p : 3.572920 + px : 0.976983 + py : 1.393169 + dz2 : 0.003344 d : 0.029222 + dxz : 0.004078 + dyz : 0.005605 + dx2y2 : 0.005693 + dxy : 0.010501 + + 9 H s : 0.810690 s : 0.810690 + pz : 0.010146 p : 0.041474 + px : 0.019700 + py : 0.011628 + + 10 O s : 3.730422 s : 3.730422 + pz : 1.446255 p : 4.444843 + px : 1.364854 + py : 1.633734 + dz2 : 0.002089 d : 0.017492 + dxz : 0.004629 + dyz : 0.001001 + dx2y2 : 0.004756 + dxy : 0.005017 + + 11 O s : 3.718948 s : 3.718948 + pz : 1.424356 p : 4.448802 + px : 1.715939 + py : 1.308507 + dz2 : 0.001939 d : 0.016833 + dxz : 0.000051 + dyz : 0.005237 + dx2y2 : 0.005825 + dxy : 0.003782 + + 12 C s : 3.009845 s : 3.009845 + pz : 1.055630 p : 2.875333 + px : 0.976794 + py : 0.842909 + dz2 : 0.007163 d : 0.034641 + dxz : 0.002519 + dyz : 0.009193 + dx2y2 : 0.008426 + dxy : 0.007339 + + 13 H s : 0.929682 s : 0.929682 + pz : 0.005517 p : 0.022281 + px : 0.013478 + py : 0.003286 + + 14 H s : 0.946953 s : 0.946953 + pz : 0.005279 p : 0.021782 + px : 0.014542 + py : 0.001961 + + 15 H s : 0.901095 s : 0.901095 + pz : 0.008535 p : 0.022846 + px : 0.006364 + py : 0.007946 + + 16 H s : 0.910638 s : 0.910638 + pz : 0.013034 p : 0.022301 + px : 0.005004 + py : 0.004263 + + 17 H s : 0.810905 s : 0.810905 + pz : 0.011129 p : 0.042619 + px : 0.006136 + py : 0.025354 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.001288 + 1 C : 0.056400 + 2 N : 0.032858 + 3 C : 0.035630 + 4 C : -0.106197 + 5 C : 0.004564 + 6 N : 0.069785 + 7 C : 0.031012 + 8 N : -0.125986 + 9 H : 0.102034 + 10 O : -0.196393 + 11 O : -0.193607 + 12 C : 0.026595 + 13 H : 0.038256 + 14 H : 0.027306 + 15 H : 0.047231 + 16 H : 0.043385 + 17 H : 0.105839 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.087762 s : 3.087762 + pz : 1.528436 p : 3.862956 + px : 1.173196 + py : 1.161324 + dz2 : 0.005503 d : 0.047994 + dxz : 0.003260 + dyz : 0.005548 + dx2y2 : 0.015479 + dxy : 0.018205 + + 1 C s : 2.812533 s : 2.812533 + pz : 0.912406 p : 2.838572 + px : 0.982079 + py : 0.944086 + dz2 : 0.017615 d : 0.292495 + dxz : 0.049064 + dyz : 0.032042 + dx2y2 : 0.100551 + dxy : 0.093224 + + 2 N s : 3.053225 s : 3.053225 + pz : 1.535456 p : 3.861287 + px : 1.161303 + py : 1.164529 + dz2 : 0.004882 d : 0.052630 + dxz : 0.008756 + dyz : 0.002517 + dx2y2 : 0.018921 + dxy : 0.017554 + + 3 C s : 2.833661 s : 2.833661 + pz : 0.891578 p : 2.870033 + px : 0.972295 + py : 1.006160 + dz2 : 0.015361 d : 0.260676 + dxz : 0.019332 + dyz : 0.048992 + dx2y2 : 0.055019 + dxy : 0.121972 + + 4 C s : 2.847155 s : 2.847155 + pz : 1.140322 p : 3.129953 + px : 0.947298 + py : 1.042333 + dz2 : 0.011735 d : 0.129089 + dxz : 0.020750 + dyz : 0.011933 + dx2y2 : 0.050715 + dxy : 0.033957 + + 5 C s : 2.823745 s : 2.823745 + pz : 1.001357 p : 2.988472 + px : 0.951159 + py : 1.035956 + dz2 : 0.012965 d : 0.183219 + dxz : 0.032780 + dyz : 0.020884 + dx2y2 : 0.063310 + dxy : 0.053280 + + 6 N s : 3.064445 s : 3.064445 + pz : 1.426571 p : 3.791864 + px : 1.186676 + py : 1.178617 + dz2 : 0.005076 d : 0.073906 + dxz : 0.012277 + dyz : 0.009352 + dx2y2 : 0.024888 + dxy : 0.022313 + + 7 C s : 2.861830 s : 2.861830 + pz : 1.010530 p : 2.951746 + px : 1.014919 + py : 0.926297 + dz2 : 0.010736 d : 0.155411 + dxz : 0.008647 + dyz : 0.029495 + dx2y2 : 0.058859 + dxy : 0.047674 + + 8 N s : 3.249185 s : 3.249185 + pz : 1.205773 p : 3.816328 + px : 1.120326 + py : 1.490229 + dz2 : 0.006797 d : 0.060474 + dxz : 0.009002 + dyz : 0.006800 + dx2y2 : 0.011808 + dxy : 0.026066 + + 9 H s : 0.778540 s : 0.778540 + pz : 0.033490 p : 0.119426 + px : 0.055005 + py : 0.030931 + + 10 O s : 3.554276 s : 3.554276 + pz : 1.451547 p : 4.611400 + px : 1.481385 + py : 1.678468 + dz2 : 0.004291 d : 0.030716 + dxz : 0.006465 + dyz : 0.001397 + dx2y2 : 0.008850 + dxy : 0.009713 + + 11 O s : 3.557666 s : 3.557666 + pz : 1.430645 p : 4.606308 + px : 1.741824 + py : 1.433838 + dz2 : 0.004195 d : 0.029634 + dxz : 0.000067 + dyz : 0.006934 + dx2y2 : 0.012604 + dxy : 0.005834 + + 12 C s : 2.843318 s : 2.843318 + pz : 1.090305 p : 3.040993 + px : 1.038344 + py : 0.912344 + dz2 : 0.019211 d : 0.089094 + dxz : 0.005463 + dyz : 0.023854 + dx2y2 : 0.022644 + dxy : 0.017924 + + 13 H s : 0.897615 s : 0.897615 + pz : 0.013410 p : 0.064129 + px : 0.041074 + py : 0.009645 + + 14 H s : 0.903841 s : 0.903841 + pz : 0.016016 p : 0.068853 + px : 0.044763 + py : 0.008073 + + 15 H s : 0.886276 s : 0.886276 + pz : 0.024499 p : 0.066493 + px : 0.016794 + py : 0.025200 + + 16 H s : 0.892332 s : 0.892332 + pz : 0.039174 p : 0.064282 + px : 0.012167 + py : 0.012941 + + 17 H s : 0.773721 s : 0.773721 + pz : 0.035271 p : 0.120441 + px : 0.015464 + py : 0.069706 + + + + ***************************** + * 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 7.1596 7.0000 -0.1596 3.1603 3.1603 -0.0000 + 1 C 5.8628 6.0000 0.1372 4.3771 4.3771 -0.0000 + 2 N 7.0840 7.0000 -0.0840 3.2597 3.2597 0.0000 + 3 C 5.8525 6.0000 0.1475 4.2755 4.2755 -0.0000 + 4 C 6.0817 6.0000 -0.0817 3.6742 3.6742 0.0000 + 5 C 5.9692 6.0000 0.0308 4.1111 4.1111 0.0000 + 6 N 7.2010 7.0000 -0.2010 3.5322 3.5322 0.0000 + 7 C 5.8777 6.0000 0.1223 3.9564 3.9564 -0.0000 + 8 N 7.1311 7.0000 -0.1311 3.1383 3.1383 0.0000 + 9 H 0.8522 1.0000 0.1478 1.0176 1.0176 -0.0000 + 10 O 8.1928 8.0000 -0.1928 2.3400 2.3400 0.0000 + 11 O 8.1846 8.0000 -0.1846 2.3759 2.3759 -0.0000 + 12 C 5.9198 6.0000 0.0802 3.8992 3.8992 -0.0000 + 13 H 0.9520 1.0000 0.0480 0.9934 0.9934 0.0000 + 14 H 0.9687 1.0000 0.0313 1.0010 1.0010 0.0000 + 15 H 0.9239 1.0000 0.0761 1.0112 1.0112 -0.0000 + 16 H 0.9329 1.0000 0.0671 0.9893 0.9893 -0.0000 + 17 H 0.8535 1.0000 0.1465 1.0122 1.0122 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0574 B( 0-N , 3-C ) : 1.0456 B( 0-N , 9-H ) : 0.8906 +B( 1-C , 2-N ) : 1.0717 B( 1-C , 10-O ) : 2.1282 B( 2-N , 5-C ) : 1.1402 +B( 2-N , 17-H ) : 0.8999 B( 3-C , 4-C ) : 1.0004 B( 3-C , 11-O ) : 2.1375 +B( 4-C , 5-C ) : 1.3171 B( 4-C , 6-N ) : 1.1539 B( 5-C , 8-N ) : 1.4585 +B( 6-N , 7-C ) : 1.2612 B( 6-N , 12-C ) : 0.9664 B( 7-C , 8-N ) : 1.5216 +B( 7-C , 14-H ) : 0.9666 B( 12-C , 13-H ) : 0.9628 B( 12-C , 15-H ) : 0.9586 +B( 12-C , 16-H ) : 0.9642 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 11 sec + +Total time .... 11.219 sec +Sum of individual times .... 10.159 sec ( 90.6%) + +SCF preparation .... 0.070 sec ( 0.6%) +Fock matrix formation .... 9.997 sec ( 89.1%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 3.813 sec ( 38.1% of F) + XC integration .... 7.158 sec ( 71.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.616 sec ( 36.6% of XC) + Density eval. .... 1.586 sec ( 22.2% of XC) + XC-Functional eval. .... 0.424 sec ( 5.9% of XC) + XC-Potential eval. .... 1.733 sec ( 24.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.007 sec ( 0.1%) +Total Energy calculation .... 0.002 sec ( 0.0%) +Population analysis .... 0.022 sec ( 0.2%) +Orbital Transformation .... 0.007 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.008 sec ( 0.1%) +SOSCF solution .... 0.047 sec ( 0.4%) +Finished LeanSCF after 11.2 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 -0.021569598 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.687708876611 +------------------------- -------------------- + + *** 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 ... -0.581497 0.253763 -0.016180 + +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 : -600.6661392782103803 Eh +Basis : AO + X Y Z +Electronic contribution: 5.834103358 -3.645013706 -1.129799837 +Nuclear contribution : -7.422180623 3.921655201 1.369550263 + ----------------------------------------- +Total Dipole Moment : -1.588077266 0.276641495 0.239750426 + ----------------------------------------- +Magnitude (a.u.) : 1.629723960 +Magnitude (Debye) : 4.142429102 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.056694 0.028411 0.018997 +Rotational constants in MHz : 1699.635712 851.728370 569.513081 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.608671 -0.260120 0.022723 +x,y,z [Debye]: 4.088916 -0.661174 0.057758 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 12.3 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 ... 265.733 sec (= 4.429 min) +Startup calculation ... 12.212 sec (= 0.204 min) 4.6 % +SCF iterations ... 164.754 sec (= 2.746 min) 62.0 % +Property calculations ... 0.093 sec (= 0.002 min) 0.0 % +SCF Gradient evaluation ... 87.096 sec (= 1.452 min) 32.8 % +Geometry relaxation ... 1.578 sec (= 0.026 min) 0.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 28 seconds 112 msec diff --git a/Kaffee/7-methylxanthine/orca_sscc.out b/Kaffee/7-methylxanthine/orca_sscc.out new file mode 100644 index 0000000..5bbbc90 --- /dev/null +++ b/Kaffee/7-methylxanthine/orca_sscc.out @@ -0,0 +1,2560 @@ + + ***************** + * 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 11:02:21 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 17626 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/7-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 1.492144 0.633965 -0.172402 + C 1.694399 -0.749938 -0.325851 + N 0.519691 -1.501989 -0.260023 + C 0.299834 1.372532 0.029334 + C -0.826532 0.469549 0.090559 + C -0.708697 -0.914800 -0.058410 + N -2.183261 0.695608 0.261678 + C -2.775851 -0.534745 0.209720 + N -1.913774 -1.536828 0.014788 + H 2.350254 1.189629 -0.230906 + O 2.797852 -1.242797 -0.501434 + O 0.299506 2.598192 0.123719 + C -2.810243 1.984654 0.502482 + H -3.900317 1.891443 0.342635 + H -3.862411 -0.651601 0.319703 + H -2.388567 2.738450 -0.187437 + H -2.618388 2.327565 1.539096 + H 0.608340 -2.513636 -0.368265 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.819744 1.198020 -0.325793 + 1 C 6.0000 0 12.011 3.201950 -1.417177 -0.615769 + 2 N 7.0000 0 14.007 0.982074 -2.838348 -0.491372 + 3 C 6.0000 0 12.011 0.566604 2.593710 0.055433 + 4 C 6.0000 0 12.011 -1.561919 0.887319 0.171132 + 5 C 6.0000 0 12.011 -1.339243 -1.728721 -0.110379 + 6 N 7.0000 0 14.007 -4.125765 1.314509 0.494500 + 7 C 6.0000 0 12.011 -5.245598 -1.010522 0.396313 + 8 N 7.0000 0 14.007 -3.616509 -2.904184 0.027945 + 9 H 1.0000 0 1.008 4.441336 2.248073 -0.436349 + 10 O 8.0000 0 15.999 5.287174 -2.348546 -0.947573 + 11 O 8.0000 0 15.999 0.565984 4.909871 0.233795 + 12 C 6.0000 0 12.011 -5.310590 3.750453 0.949553 + 13 H 1.0000 0 1.008 -7.370531 3.574309 0.647486 + 14 H 1.0000 0 1.008 -7.298899 -1.231347 0.604151 + 15 H 1.0000 0 1.008 -4.513737 5.174921 -0.354205 + 16 H 1.0000 0 1.008 -4.948036 4.398460 2.908470 + 17 H 1.0000 0 1.008 1.149596 -4.750084 -0.695920 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.406997226022 0.00000000 0.00000000 + N 2 1 0 1.396371339383 113.80740045 0.00000000 + C 1 2 3 1.416962160146 130.47854197 359.67857311 + C 4 1 2 1.444931543316 109.64775229 0.92833657 + C 3 2 1 1.376363252210 121.86698983 359.81636330 + N 5 4 1 1.386036782731 131.78615997 180.48234232 + C 7 5 4 1.366612983428 105.83816693 178.78267663 + N 8 7 5 1.336168244437 113.63899287 359.79766998 + H 1 2 3 1.023981430990 114.01956037 180.66701232 + O 2 1 3 1.221207560974 122.85589793 179.93768785 + O 4 1 2 1.229288847834 122.06289684 181.18420277 + C 7 5 4 1.453524194796 125.96755114 356.43000634 + H 13 7 5 1.105667526613 109.05982732 165.81559894 + H 8 7 5 1.098346128789 121.39559202 179.91912110 + H 13 7 5 1.105444383564 109.68173976 45.19404576 + H 13 7 5 1.108586884255 110.76785595 286.25012171 + H 3 2 1 1.021275980514 117.09568461 179.81639307 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.658839428369 0.00000000 0.00000000 + N 2 1 0 2.638759412690 113.80740045 0.00000000 + C 1 2 3 2.677670424805 130.47854197 359.67857311 + C 4 1 2 2.730524899132 109.64775229 0.92833657 + C 3 2 1 2.600949607470 121.86698983 359.81636330 + N 5 4 1 2.619229930903 131.78615997 180.48234232 + C 7 5 4 2.582524269739 105.83816693 178.78267663 + N 8 7 5 2.524992050828 113.63899287 359.79766998 + H 1 2 3 1.935044470792 114.01956037 180.66701232 + O 2 1 3 2.307747842914 122.85589793 179.93768785 + O 4 1 2 2.323019261890 122.06289684 181.18420277 + C 7 5 4 2.746762657192 125.96755114 356.43000634 + H 13 7 5 2.089408820468 109.05982732 165.81559894 + H 8 7 5 2.075573383663 121.39559202 179.91912110 + H 13 7 5 2.088987141217 109.68173976 45.19404576 + H 13 7 5 2.094925606899 110.76785595 286.25012171 + H 3 2 1 1.929931910323 117.09568461 179.81639307 + +--------------------- +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 H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + Group 4 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +--------------------------------- +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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +--------------------------------- +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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +---------------------------------- +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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +--------------------------------- +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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + +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 9H basis set group => 3 +Atom 10O basis set group => 4 +Atom 11O basis set group => 4 +Atom 12C basis set group => 2 +Atom 13H basis set group => 3 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +------------------------------------------------------------------------------ + 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 ... 50605 +Total number of primitive shell pairs ... 146388 +Primitive shell pairs kept ... 75966 + la=0 lb=0: 6634 shell pairs + la=1 lb=0: 11259 shell pairs + la=1 lb=1: 4817 shell pairs + la=2 lb=0: 7096 shell pairs + la=2 lb=1: 6105 shell pairs + la=2 lb=2: 1974 shell pairs + la=3 lb=0: 3694 shell pairs + la=3 lb=1: 3213 shell pairs + la=3 lb=2: 2039 shell pairs + la=3 lb=3: 565 shell pairs + la=4 lb=0: 1175 shell pairs + la=4 lb=1: 983 shell pairs + la=4 lb=2: 642 shell pairs + la=4 lb=3: 347 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 = 70.22 + MB left = 4025.78 + MB needed = 24.94 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 5.3 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 5.6 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 5.5 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 694.490573555443 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.050e-06 +Time for diagonalization ... 0.566 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.256 sec +Total time needed ... 1.114 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 ... 95862 +Total number of batches ... 1508 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5326 +Grids setup in 1.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 21.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 578.0 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 .... 694.4905735554 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 ( 4.7 sec) +Making the grid ... done ( 0.5 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 3.6 sec) + promolecular density results + # of electrons = 85.998005013 + EX = -74.969155995 + EC = -2.926520597 + EX+EC = -77.895676591 +Transforming the Hamiltonian ... done ( 0.3 sec) +Diagonalizing the Hamiltonian ... done ( 0.6 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 10.6 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 12.1 sec +Maximum memory used throughout the entire GUESS-calculation: 287.7 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 -601.0317213873082665 0.00e+00 3.55e-04 5.62e-02 3.04e-01 0.700 65.0 + 2 -601.2063292160572701 -1.75e-01 2.10e-04 2.22e-02 8.61e-02 0.700 60.0 + ***Turning on AO-DIIS*** + 3 -601.2509831815697225 -4.47e-02 9.40e-05 7.21e-03 3.24e-02 0.700 59.4 + 4 -601.2859208516885019 -3.49e-02 1.72e-04 2.61e-02 2.54e-02 0.000 57.1 + 5 -601.3682641819492574 -8.23e-02 5.17e-05 5.19e-03 1.07e-02 0.000 59.6 + 6 -601.3693083753963720 -1.04e-03 2.82e-05 2.97e-03 4.10e-03 0.000 55.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -601.3694050877082873 -9.67e-05 1.50e-05 2.43e-03 1.71e-03 54.7 + *** Restarting incremental Fock matrix formation *** + 8 -601.3694232079880067 -1.81e-05 1.37e-05 1.90e-03 1.71e-04 63.7 + 9 -601.3694232652545679 -5.73e-08 4.32e-06 5.89e-04 2.79e-04 50.8 + 10 -601.3694250796987717 -1.81e-06 5.11e-06 6.11e-04 2.43e-04 50.7 + 11 -601.3694241078536606 9.72e-07 1.23e-06 1.15e-04 1.85e-04 50.7 + 12 -601.3694258280548866 -1.72e-06 2.50e-06 2.83e-04 5.08e-05 47.2 + 13 -601.3694264087588408 -5.81e-07 6.47e-07 5.24e-05 6.55e-05 47.7 + 14 -601.3694256574830206 7.51e-07 1.34e-06 1.35e-04 3.97e-05 45.9 + 15 -601.3694251429536735 5.15e-07 6.63e-07 6.77e-05 4.08e-05 46.3 + 16 -601.3694260435178194 -9.01e-07 4.32e-07 4.60e-05 8.61e-06 44.9 + 17 -601.3694260226587858 2.09e-08 1.79e-07 1.70e-05 2.04e-05 43.3 + 18 -601.3694253587628964 6.64e-07 3.53e-07 2.69e-05 3.46e-06 40.9 + 19 -601.3694256196853303 -2.61e-07 1.38e-07 1.46e-05 7.15e-06 43.0 + 20 -601.3694256995707974 -7.99e-08 3.08e-07 2.18e-05 1.18e-06 38.6 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 20 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -601.36942552560060 Eh -16364.09400 eV + +Components: +Nuclear Repulsion : 694.49057355544267 Eh 18898.04926 eV +Electronic Energy : -1295.85999908104327 Eh -35262.14327 eV +One Electron Energy: -2195.84086149404447 Eh -59751.86757 eV +Two Electron Energy: 899.98086241300120 Eh 24489.72430 eV + +Virial components: +Potential Energy : -1200.11674218377675 Eh -32656.83680 eV +Kinetic Energy : 598.74731665817626 Eh 16292.74279 eV +Virial Ratio : 2.00437932462405 + +DFT components: +N(Alpha) : 43.000077546804 electrons +N(Beta) : 43.000077546804 electrons +N(Total) : 86.000155093608 electrons +E(X) : -76.069459477913 Eh +E(C) : -2.926314971845 Eh +E(XC) : -78.995774449758 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.9885e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.1760e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.0775e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7081e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1840e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.2219e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.737699 -509.8787 + 1 2.0000 -18.733866 -509.7744 + 2 2.0000 -14.081511 -383.1774 + 3 2.0000 -14.054791 -382.4503 + 4 2.0000 -14.045344 -382.1932 + 5 2.0000 -14.002005 -381.0139 + 6 2.0000 -10.031944 -272.9831 + 7 2.0000 -10.010463 -272.3986 + 8 2.0000 -9.977342 -271.4973 + 9 2.0000 -9.973418 -271.3905 + 10 2.0000 -9.952418 -270.8191 + 11 2.0000 -9.941239 -270.5149 + 12 2.0000 -0.991008 -26.9667 + 13 2.0000 -0.969818 -26.3901 + 14 2.0000 -0.959436 -26.1076 + 15 2.0000 -0.896622 -24.3983 + 16 2.0000 -0.854734 -23.2585 + 17 2.0000 -0.833471 -22.6799 + 18 2.0000 -0.723309 -19.6822 + 19 2.0000 -0.678616 -18.4661 + 20 2.0000 -0.621788 -16.9197 + 21 2.0000 -0.613372 -16.6907 + 22 2.0000 -0.588483 -16.0134 + 23 2.0000 -0.531329 -14.4582 + 24 2.0000 -0.518130 -14.0990 + 25 2.0000 -0.487717 -13.2715 + 26 2.0000 -0.459752 -12.5105 + 27 2.0000 -0.451678 -12.2908 + 28 2.0000 -0.429268 -11.6810 + 29 2.0000 -0.426165 -11.5965 + 30 2.0000 -0.414782 -11.2868 + 31 2.0000 -0.392775 -10.6880 + 32 2.0000 -0.388312 -10.5665 + 33 2.0000 -0.381687 -10.3862 + 34 2.0000 -0.379602 -10.3295 + 35 2.0000 -0.372004 -10.1227 + 36 2.0000 -0.309268 -8.4156 + 37 2.0000 -0.273386 -7.4392 + 38 2.0000 -0.265474 -7.2239 + 39 2.0000 -0.259133 -7.0514 + 40 2.0000 -0.257550 -7.0083 + 41 2.0000 -0.231216 -6.2917 + 42 2.0000 -0.211619 -5.7584 + 43 0.0000 -0.081140 -2.2079 + 44 0.0000 -0.032686 -0.8894 + 45 0.0000 -0.025426 -0.6919 + 46 0.0000 -0.024230 -0.6593 + 47 0.0000 -0.010702 -0.2912 + 48 0.0000 0.003875 0.1054 + 49 0.0000 0.010072 0.2741 + 50 0.0000 0.013684 0.3724 + 51 0.0000 0.026126 0.7109 + 52 0.0000 0.038198 1.0394 + 53 0.0000 0.044926 1.2225 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.305407 + 1 C : 0.469710 + 2 N : -0.288797 + 3 C : 0.413622 + 4 C : -0.024384 + 5 C : 0.276489 + 6 N : -0.070152 + 7 C : 0.053581 + 8 N : -0.365176 + 9 H : 0.221535 + 10 O : -0.450238 + 11 O : -0.461534 + 12 C : -0.193809 + 13 H : 0.099501 + 14 H : 0.119008 + 15 H : 0.139034 + 16 H : 0.136179 + 17 H : 0.230838 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.475226 s : 3.475226 + pz : 1.538401 p : 3.745824 + px : 1.131350 + py : 1.076073 + dz2 : 0.009499 d : 0.077733 + dxz : 0.009456 + dyz : 0.013617 + dx2y2 : 0.018642 + dxy : 0.026520 + f0 : 0.001110 f : 0.006223 + f+1 : 0.000869 + f-1 : 0.000914 + f+2 : 0.000575 + f-2 : 0.000488 + f+3 : 0.001422 + f-3 : 0.000846 + g0 : 0.000017 g : 0.000402 + g+1 : 0.000015 + g-1 : 0.000025 + g+2 : 0.000025 + g-2 : 0.000029 + g+3 : 0.000009 + g-3 : 0.000059 + g+4 : 0.000112 + g-4 : 0.000111 + + 1 C s : 2.959964 s : 2.959964 + pz : 0.832856 p : 2.337782 + px : 0.753346 + py : 0.751580 + dz2 : 0.011750 d : 0.211217 + dxz : 0.061114 + dyz : 0.039477 + dx2y2 : 0.052977 + dxy : 0.045898 + f0 : 0.002433 f : 0.019731 + f+1 : 0.001857 + f-1 : 0.001397 + f+2 : 0.002467 + f-2 : 0.002558 + f+3 : 0.006174 + f-3 : 0.002845 + g0 : 0.000071 g : 0.001595 + g+1 : 0.000152 + g-1 : 0.000097 + g+2 : 0.000120 + g-2 : 0.000122 + g+3 : 0.000044 + g-3 : 0.000211 + g+4 : 0.000391 + g-4 : 0.000389 + + 2 N s : 3.463217 s : 3.463217 + pz : 1.542575 p : 3.730852 + px : 1.056918 + py : 1.131358 + dz2 : 0.009298 d : 0.087853 + dxz : 0.020987 + dyz : 0.006155 + dx2y2 : 0.031402 + dxy : 0.020012 + f0 : 0.001183 f : 0.006434 + f+1 : 0.000935 + f-1 : 0.000842 + f+2 : 0.000369 + f-2 : 0.000764 + f+3 : 0.001507 + f-3 : 0.000835 + g0 : 0.000017 g : 0.000441 + g+1 : 0.000035 + g-1 : 0.000013 + g+2 : 0.000027 + g-2 : 0.000029 + g+3 : 0.000009 + g-3 : 0.000066 + g+4 : 0.000128 + g-4 : 0.000116 + + 3 C s : 2.986496 s : 2.986496 + pz : 0.817623 p : 2.396887 + px : 0.797777 + py : 0.781486 + dz2 : 0.008580 d : 0.184849 + dxz : 0.025600 + dyz : 0.059768 + dx2y2 : 0.013621 + dxy : 0.077280 + f0 : 0.002132 f : 0.016776 + f+1 : 0.001060 + f-1 : 0.001623 + f+2 : 0.002130 + f-2 : 0.001875 + f+3 : 0.005462 + f-3 : 0.002494 + g0 : 0.000053 g : 0.001371 + g+1 : 0.000054 + g-1 : 0.000156 + g+2 : 0.000110 + g-2 : 0.000088 + g+3 : 0.000017 + g-3 : 0.000198 + g+4 : 0.000346 + g-4 : 0.000350 + + 4 C s : 3.190467 s : 3.190467 + pz : 1.097664 p : 2.711786 + px : 0.746822 + py : 0.867300 + dz2 : 0.010176 d : 0.106706 + dxz : 0.035281 + dyz : 0.020327 + dx2y2 : 0.022723 + dxy : 0.018199 + f0 : 0.002258 f : 0.014691 + f+1 : 0.001653 + f-1 : 0.001043 + f+2 : 0.002207 + f-2 : 0.000845 + f+3 : 0.003799 + f-3 : 0.002886 + g0 : 0.000035 g : 0.000733 + g+1 : 0.000072 + g-1 : 0.000037 + g+2 : 0.000069 + g-2 : 0.000035 + g+3 : 0.000059 + g-3 : 0.000075 + g+4 : 0.000174 + g-4 : 0.000177 + + 5 C s : 3.036183 s : 3.036183 + pz : 0.943280 p : 2.547612 + px : 0.759352 + py : 0.844980 + dz2 : 0.006545 d : 0.121526 + dxz : 0.046180 + dyz : 0.029482 + dx2y2 : 0.029463 + dxy : 0.009857 + f0 : 0.002470 f : 0.017201 + f+1 : 0.001924 + f-1 : 0.001135 + f+2 : 0.002266 + f-2 : 0.001706 + f+3 : 0.005615 + f-3 : 0.002084 + g0 : 0.000045 g : 0.000989 + g+1 : 0.000108 + g-1 : 0.000058 + g+2 : 0.000075 + g-2 : 0.000071 + g+3 : 0.000019 + g-3 : 0.000142 + g+4 : 0.000229 + g-4 : 0.000242 + + 6 N s : 3.396627 s : 3.396627 + pz : 1.415099 p : 3.515982 + px : 1.064090 + py : 1.036792 + dz2 : 0.011567 d : 0.147660 + dxz : 0.028344 + dyz : 0.024808 + dx2y2 : 0.043699 + dxy : 0.039241 + f0 : 0.001372 f : 0.009356 + f+1 : 0.000897 + f-1 : 0.001064 + f+2 : 0.001236 + f-2 : 0.000837 + f+3 : 0.001076 + f-3 : 0.002873 + g0 : 0.000024 g : 0.000527 + g+1 : 0.000042 + g-1 : 0.000044 + g+2 : 0.000040 + g-2 : 0.000033 + g+3 : 0.000074 + g-3 : 0.000015 + g+4 : 0.000131 + g-4 : 0.000125 + + 7 C s : 3.083985 s : 3.083985 + pz : 0.944800 p : 2.695235 + px : 0.962990 + py : 0.787445 + dz2 : 0.006786 d : 0.151422 + dxz : 0.014022 + dyz : 0.039696 + dx2y2 : 0.061497 + dxy : 0.029421 + f0 : 0.001951 f : 0.014831 + f+1 : 0.001439 + f-1 : 0.001237 + f+2 : 0.000712 + f-2 : 0.002475 + f+3 : 0.003232 + f-3 : 0.003785 + g0 : 0.000041 g : 0.000946 + g+1 : 0.000042 + g-1 : 0.000096 + g+2 : 0.000058 + g-2 : 0.000090 + g+3 : 0.000113 + g-3 : 0.000034 + g+4 : 0.000229 + g-4 : 0.000244 + + 8 N s : 3.678739 s : 3.678739 + pz : 1.208264 p : 3.610008 + px : 1.012634 + py : 1.389110 + dz2 : 0.007624 d : 0.069883 + dxz : 0.015536 + dyz : 0.013738 + dx2y2 : 0.012795 + dxy : 0.020190 + f0 : 0.000971 f : 0.006162 + f+1 : 0.000636 + f-1 : 0.000507 + f+2 : 0.000349 + f-2 : 0.001220 + f+3 : 0.001267 + f-3 : 0.001210 + g0 : 0.000023 g : 0.000385 + g+1 : 0.000031 + g-1 : 0.000039 + g+2 : 0.000014 + g-2 : 0.000040 + g+3 : 0.000028 + g-3 : 0.000044 + g+4 : 0.000080 + g-4 : 0.000086 + + 9 H s : 0.710982 s : 0.710982 + pz : 0.026255 p : 0.060710 + px : 0.018912 + py : 0.015542 + dz2 : 0.000527 d : 0.006667 + dxz : 0.001976 + dyz : 0.000917 + dx2y2 : 0.001816 + dxy : 0.001431 + f0 : 0.000020 f : 0.000105 + f+1 : 0.000008 + f-1 : 0.000004 + f+2 : 0.000006 + f-2 : 0.000028 + f+3 : 0.000028 + f-3 : 0.000010 + + 10 O s : 3.897964 s : 3.897964 + pz : 1.463625 p : 4.512667 + px : 1.357761 + py : 1.691281 + dz2 : 0.004049 d : 0.036448 + dxz : 0.012035 + dyz : 0.002871 + dx2y2 : 0.008673 + dxy : 0.008819 + f0 : 0.000375 f : 0.002950 + f+1 : 0.000304 + f-1 : 0.000099 + f+2 : 0.000386 + f-2 : 0.000449 + f+3 : 0.000812 + f-3 : 0.000526 + g0 : 0.000015 g : 0.000210 + g+1 : 0.000035 + g-1 : 0.000008 + g+2 : 0.000015 + g-2 : 0.000017 + g+3 : 0.000009 + g-3 : 0.000034 + g+4 : 0.000046 + g-4 : 0.000031 + + 11 O s : 3.901048 s : 3.901048 + pz : 1.447711 p : 4.520465 + px : 1.785942 + py : 1.286812 + dz2 : 0.003927 d : 0.036893 + dxz : 0.000453 + dyz : 0.014124 + dx2y2 : 0.010117 + dxy : 0.008273 + f0 : 0.000395 f : 0.002919 + f+1 : 0.000053 + f-1 : 0.000256 + f+2 : 0.000775 + f-2 : 0.000043 + f+3 : 0.000897 + f-3 : 0.000499 + g0 : 0.000009 g : 0.000210 + g+1 : 0.000000 + g-1 : 0.000048 + g+2 : 0.000019 + g-2 : 0.000007 + g+3 : 0.000002 + g-3 : 0.000039 + g+4 : 0.000032 + g-4 : 0.000051 + + 12 C s : 3.275834 s : 3.275834 + pz : 1.059162 p : 2.824233 + px : 0.968047 + py : 0.797024 + dz2 : 0.016061 d : 0.086334 + dxz : 0.005972 + dyz : 0.029702 + dx2y2 : 0.021835 + dxy : 0.012763 + f0 : 0.001002 f : 0.006834 + f+1 : 0.000594 + f-1 : 0.000970 + f+2 : 0.000603 + f-2 : 0.001126 + f+3 : 0.001269 + f-3 : 0.001271 + g0 : 0.000074 g : 0.000574 + g+1 : 0.000043 + g-1 : 0.000095 + g+2 : 0.000054 + g-2 : 0.000051 + g+3 : 0.000065 + g-3 : 0.000009 + g+4 : 0.000093 + g-4 : 0.000089 + + 13 H s : 0.858033 s : 0.858033 + pz : 0.014969 p : 0.038175 + px : 0.011419 + py : 0.011787 + dz2 : 0.000377 d : 0.004256 + dxz : 0.001630 + dyz : 0.000113 + dx2y2 : 0.000456 + dxy : 0.001680 + f0 : 0.000005 f : 0.000035 + f+1 : 0.000006 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000001 + f+3 : 0.000002 + f-3 : 0.000013 + + 14 H s : 0.837835 s : 0.837835 + pz : 0.016937 p : 0.039594 + px : 0.015453 + py : 0.007205 + dz2 : 0.000321 d : 0.003544 + dxz : 0.001284 + dyz : 0.000073 + dx2y2 : 0.000631 + dxy : 0.001235 + 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 : 0.819216 s : 0.819216 + pz : 0.012083 p : 0.037481 + px : 0.015657 + py : 0.009741 + dz2 : 0.001406 d : 0.004235 + dxz : 0.000530 + dyz : 0.000457 + dx2y2 : 0.001097 + dxy : 0.000746 + f0 : 0.000006 f : 0.000034 + f+1 : 0.000002 + f-1 : 0.000008 + f+2 : 0.000005 + f-2 : 0.000004 + f+3 : 0.000002 + f-3 : 0.000007 + + 16 H s : 0.821939 s : 0.821939 + pz : 0.014824 p : 0.037661 + px : 0.013887 + py : 0.008950 + dz2 : 0.001145 d : 0.004188 + dxz : 0.001425 + dyz : 0.001061 + dx2y2 : 0.000317 + dxy : 0.000239 + f0 : 0.000011 f : 0.000033 + f+1 : 0.000008 + f-1 : 0.000004 + f+2 : 0.000005 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : 0.000001 + + 17 H s : 0.699048 s : 0.699048 + pz : 0.027807 p : 0.063363 + px : 0.012612 + py : 0.022944 + dz2 : 0.000604 d : 0.006650 + dxz : 0.000118 + dyz : 0.002729 + dx2y2 : 0.001361 + dxy : 0.001838 + f0 : 0.000019 f : 0.000101 + f+1 : 0.000002 + f-1 : 0.000014 + f+2 : 0.000031 + f-2 : 0.000002 + f+3 : 0.000024 + f-3 : 0.000008 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.463364 + 1 C : -0.570938 + 2 N : 0.463779 + 3 C : -0.498567 + 4 C : -0.123279 + 5 C : -0.286175 + 6 N : 0.219741 + 7 C : -0.074230 + 8 N : 0.223571 + 9 H : -0.145430 + 10 O : 0.218033 + 11 O : 0.210545 + 12 C : 0.287930 + 13 H : -0.062807 + 14 H : -0.073054 + 15 H : -0.057412 + 16 H : -0.056573 + 17 H : -0.138498 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.730961 s : 2.730961 + pz : 1.209583 p : 3.384272 + px : 1.086427 + py : 1.088261 + dz2 : 0.042715 d : 0.386862 + dxz : 0.035440 + dyz : 0.058048 + dx2y2 : 0.116825 + dxy : 0.133834 + f0 : 0.002812 f : 0.032455 + f+1 : 0.002543 + f-1 : 0.002992 + f+2 : 0.004025 + f-2 : 0.003215 + f+3 : 0.011245 + f-3 : 0.005623 + g0 : 0.000122 g : 0.002087 + g+1 : 0.000160 + g-1 : 0.000251 + g+2 : 0.000232 + g-2 : 0.000268 + g+3 : 0.000117 + g-3 : 0.000211 + g+4 : 0.000344 + g-4 : 0.000383 + + 1 C s : 2.582035 s : 2.582035 + pz : 0.742828 p : 2.584368 + px : 0.963081 + py : 0.878459 + dz2 : 0.097144 d : 1.208530 + dxz : 0.218934 + dyz : 0.163117 + dx2y2 : 0.371981 + dxy : 0.357353 + f0 : 0.009680 f : 0.181842 + f+1 : 0.013744 + f-1 : 0.009184 + f+2 : 0.024547 + f-2 : 0.026504 + f+3 : 0.065128 + f-3 : 0.033055 + g0 : 0.000905 g : 0.014163 + g+1 : 0.002268 + g-1 : 0.001234 + g+2 : 0.001543 + g-2 : 0.001552 + g+3 : 0.000459 + g-3 : 0.001041 + g+4 : 0.002973 + g-4 : 0.002187 + + 2 N s : 2.712768 s : 2.712768 + pz : 1.211451 p : 3.379726 + px : 1.093476 + py : 1.074800 + dz2 : 0.038185 d : 0.405822 + dxz : 0.085299 + dyz : 0.023778 + dx2y2 : 0.141687 + dxy : 0.116872 + f0 : 0.003303 f : 0.035650 + f+1 : 0.003324 + f-1 : 0.002359 + f+2 : 0.002609 + f-2 : 0.006055 + f+3 : 0.012495 + f-3 : 0.005506 + g0 : 0.000121 g : 0.002253 + g+1 : 0.000354 + g-1 : 0.000143 + g+2 : 0.000270 + g-2 : 0.000273 + g+3 : 0.000072 + g-3 : 0.000287 + g+4 : 0.000490 + g-4 : 0.000243 + + 3 C s : 2.594747 s : 2.594747 + pz : 0.729798 p : 2.614321 + px : 0.887796 + py : 0.996727 + dz2 : 0.086453 d : 1.121162 + dxz : 0.118832 + dyz : 0.226294 + dx2y2 : 0.278807 + dxy : 0.410775 + f0 : 0.008765 f : 0.155770 + f+1 : 0.006476 + f-1 : 0.013795 + f+2 : 0.024715 + f-2 : 0.015897 + f+3 : 0.058616 + f-3 : 0.027506 + g0 : 0.000631 g : 0.012567 + g+1 : 0.000605 + g-1 : 0.002431 + g+2 : 0.001231 + g-2 : 0.001397 + g+3 : 0.000204 + g-3 : 0.001024 + g+4 : 0.001993 + g-4 : 0.003051 + + 4 C s : 2.566369 s : 2.566369 + pz : 0.885456 p : 2.737479 + px : 0.885016 + py : 0.967006 + dz2 : 0.072672 d : 0.715328 + dxz : 0.127913 + dyz : 0.087274 + dx2y2 : 0.224048 + dxy : 0.203420 + f0 : 0.007010 f : 0.098380 + f+1 : 0.008702 + f-1 : 0.005072 + f+2 : 0.020043 + f-2 : 0.006420 + f+3 : 0.029059 + f-3 : 0.022075 + g0 : 0.000331 g : 0.005723 + g+1 : 0.000804 + g-1 : 0.000402 + g+2 : 0.000712 + g-2 : 0.000433 + g+3 : 0.000468 + g-3 : 0.000282 + g+4 : 0.000986 + g-4 : 0.001305 + + 5 C s : 2.564143 s : 2.564143 + pz : 0.792265 p : 2.652273 + px : 0.904893 + py : 0.955115 + dz2 : 0.082393 d : 0.933726 + dxz : 0.177636 + dyz : 0.130980 + dx2y2 : 0.262765 + dxy : 0.279952 + f0 : 0.007564 f : 0.128282 + f+1 : 0.010764 + f-1 : 0.006156 + f+2 : 0.019661 + f-2 : 0.016930 + f+3 : 0.047324 + f-3 : 0.019883 + g0 : 0.000449 g : 0.007752 + g+1 : 0.001237 + g-1 : 0.000665 + g+2 : 0.000850 + g-2 : 0.000827 + g+3 : 0.000226 + g-3 : 0.000556 + g+4 : 0.001672 + g-4 : 0.001271 + + 6 N s : 2.731943 s : 2.731943 + pz : 1.165340 p : 3.376164 + px : 1.104648 + py : 1.106176 + dz2 : 0.049125 d : 0.613732 + dxz : 0.109619 + dyz : 0.099008 + dx2y2 : 0.178508 + dxy : 0.177472 + f0 : 0.003519 f : 0.055232 + f+1 : 0.003259 + f-1 : 0.003904 + f+2 : 0.009759 + f-2 : 0.006558 + f+3 : 0.006840 + f-3 : 0.021393 + g0 : 0.000153 g : 0.003188 + g+1 : 0.000418 + g-1 : 0.000359 + g+2 : 0.000376 + g-2 : 0.000304 + g+3 : 0.000200 + g-3 : 0.000177 + g+4 : 0.000785 + g-4 : 0.000416 + + 7 C s : 2.591823 s : 2.591823 + pz : 0.783450 p : 2.625979 + px : 0.946762 + py : 0.895768 + dz2 : 0.065603 d : 0.739041 + dxz : 0.048476 + dyz : 0.157041 + dx2y2 : 0.282400 + dxy : 0.185521 + f0 : 0.006090 f : 0.110667 + f+1 : 0.006615 + f-1 : 0.007954 + f+2 : 0.006222 + f-2 : 0.023303 + f+3 : 0.026710 + f-3 : 0.033775 + g0 : 0.000392 g : 0.006720 + g+1 : 0.000392 + g-1 : 0.001239 + g+2 : 0.000648 + g-2 : 0.000911 + g+3 : 0.000434 + g-3 : 0.000212 + g+4 : 0.001115 + g-4 : 0.001376 + + 8 N s : 2.921541 s : 2.921541 + pz : 1.046488 p : 3.459117 + px : 1.085791 + py : 1.326838 + dz2 : 0.033558 d : 0.348997 + dxz : 0.080013 + dyz : 0.027284 + dx2y2 : 0.099192 + dxy : 0.108950 + f0 : 0.002706 f : 0.044283 + f+1 : 0.002788 + f-1 : 0.002466 + f+2 : 0.002251 + f-2 : 0.009623 + f+3 : 0.013429 + f-3 : 0.011020 + g0 : 0.000131 g : 0.002491 + g+1 : 0.000377 + g-1 : 0.000128 + g+2 : 0.000150 + g-2 : 0.000270 + g+3 : 0.000187 + g-3 : 0.000174 + g+4 : 0.000535 + g-4 : 0.000538 + + 9 H s : 0.699085 s : 0.699085 + pz : 0.103257 p : 0.326366 + px : 0.132146 + py : 0.090964 + dz2 : 0.008531 d : 0.114971 + dxz : 0.031268 + dyz : 0.013421 + dx2y2 : 0.033760 + dxy : 0.027991 + f0 : 0.000753 f : 0.005007 + f+1 : 0.000419 + f-1 : 0.000221 + f+2 : 0.000223 + f-2 : 0.001083 + f+3 : 0.001381 + f-3 : 0.000929 + + 10 O s : 3.284424 s : 3.284424 + pz : 1.343697 p : 4.339625 + px : 1.467767 + py : 1.528161 + dz2 : 0.015169 d : 0.139385 + dxz : 0.032142 + dyz : 0.007620 + dx2y2 : 0.042550 + dxy : 0.041904 + f0 : 0.001645 f : 0.016893 + f+1 : 0.001948 + f-1 : 0.000627 + f+2 : 0.001623 + f-2 : 0.001899 + f+3 : 0.005509 + f-3 : 0.003641 + g0 : 0.000091 g : 0.001641 + g+1 : 0.000194 + g-1 : 0.000046 + g+2 : 0.000111 + g-2 : 0.000123 + g+3 : 0.000079 + g-3 : 0.000204 + g+4 : 0.000504 + g-4 : 0.000289 + + 11 O s : 3.285562 s : 3.285562 + pz : 1.325361 p : 4.343556 + px : 1.559495 + py : 1.458701 + dz2 : 0.014827 d : 0.142081 + dxz : 0.000971 + dyz : 0.035523 + dx2y2 : 0.040685 + dxy : 0.050074 + f0 : 0.001628 f : 0.016678 + f+1 : 0.000395 + f-1 : 0.001962 + f+2 : 0.002845 + f-2 : 0.000197 + f+3 : 0.006324 + f-3 : 0.003327 + g0 : 0.000066 g : 0.001579 + g+1 : 0.000004 + g-1 : 0.000238 + g+2 : 0.000141 + g-2 : 0.000075 + g+3 : 0.000028 + g-3 : 0.000197 + g+4 : 0.000267 + g-4 : 0.000561 + + 12 C s : 2.537842 s : 2.537842 + pz : 0.947541 p : 2.680410 + px : 0.916065 + py : 0.816804 + dz2 : 0.083325 d : 0.434272 + dxz : 0.026447 + dyz : 0.125140 + dx2y2 : 0.116743 + dxy : 0.082617 + f0 : 0.006955 f : 0.057484 + f+1 : 0.004907 + f-1 : 0.007301 + f+2 : 0.005920 + f-2 : 0.010113 + f+3 : 0.012288 + f-3 : 0.010000 + g0 : 0.000132 g : 0.002062 + g+1 : 0.000103 + g-1 : 0.000272 + g+2 : 0.000143 + g-2 : 0.000224 + g+3 : 0.000333 + g-3 : 0.000086 + g+4 : 0.000438 + g-4 : 0.000330 + + 13 H s : 0.777932 s : 0.777932 + pz : 0.067397 p : 0.223978 + px : 0.106358 + py : 0.050222 + dz2 : 0.005545 d : 0.059280 + dxz : 0.021742 + dyz : 0.000712 + dx2y2 : 0.011940 + dxy : 0.019341 + f0 : 0.000195 f : 0.001618 + f+1 : 0.000255 + f-1 : 0.000031 + f+2 : 0.000353 + f-2 : 0.000036 + f+3 : 0.000270 + f-3 : 0.000478 + + 14 H s : 0.803208 s : 0.803208 + pz : 0.066203 p : 0.212137 + px : 0.107262 + py : 0.038672 + dz2 : 0.004689 d : 0.056103 + dxz : 0.019703 + dyz : 0.000614 + dx2y2 : 0.013745 + dxy : 0.017352 + f0 : 0.000209 f : 0.001606 + f+1 : 0.000184 + f-1 : 0.000030 + f+2 : 0.000361 + f-2 : 0.000044 + f+3 : 0.000329 + f-3 : 0.000449 + + 15 H s : 0.767864 s : 0.767864 + pz : 0.083845 p : 0.228421 + px : 0.071949 + py : 0.072628 + dz2 : 0.017544 d : 0.059512 + dxz : 0.007668 + dyz : 0.011391 + dx2y2 : 0.012259 + dxy : 0.010651 + f0 : 0.000228 f : 0.001615 + f+1 : 0.000104 + f-1 : 0.000378 + f+2 : 0.000288 + f-2 : 0.000249 + f+3 : 0.000129 + f-3 : 0.000241 + + 16 H s : 0.774252 s : 0.774252 + pz : 0.106321 p : 0.222033 + px : 0.060619 + py : 0.055092 + dz2 : 0.018567 d : 0.058697 + dxz : 0.017737 + dyz : 0.016710 + dx2y2 : 0.003056 + dxy : 0.002628 + f0 : 0.000514 f : 0.001591 + f+1 : 0.000346 + f-1 : 0.000393 + f+2 : 0.000167 + f-2 : 0.000149 + f+3 : 0.000006 + f-3 : 0.000017 + + 17 H s : 0.698489 s : 0.698489 + pz : 0.107694 p : 0.321986 + px : 0.059866 + py : 0.154426 + dz2 : 0.009054 d : 0.112989 + dxz : 0.000819 + dyz : 0.044163 + dx2y2 : 0.025947 + dxy : 0.033006 + f0 : 0.000736 f : 0.005035 + f+1 : 0.000084 + f-1 : 0.000626 + f+2 : 0.001266 + f-2 : 0.000081 + f+3 : 0.001317 + f-3 : 0.000925 + + + + ***************************** + * 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 7.3054 7.0000 -0.3054 3.2241 3.2241 -0.0000 + 1 C 5.5303 6.0000 0.4697 4.1281 4.1281 -0.0000 + 2 N 7.2888 7.0000 -0.2888 3.2630 3.2630 0.0000 + 3 C 5.5864 6.0000 0.4136 4.0921 4.0921 -0.0000 + 4 C 6.0244 6.0000 -0.0244 3.7993 3.7993 0.0000 + 5 C 5.7235 6.0000 0.2765 3.9278 3.9278 0.0000 + 6 N 7.0702 7.0000 -0.0702 3.4214 3.4214 0.0000 + 7 C 5.9464 6.0000 0.0536 4.1017 4.1017 -0.0000 + 8 N 7.3652 7.0000 -0.3652 3.0422 3.0422 0.0000 + 9 H 0.7785 1.0000 0.2215 1.0307 1.0307 -0.0000 + 10 O 8.4502 8.0000 -0.4502 2.0114 2.0114 -0.0000 + 11 O 8.4615 8.0000 -0.4615 2.0265 2.0265 -0.0000 + 12 C 6.1938 6.0000 -0.1938 3.8758 3.8758 0.0000 + 13 H 0.9005 1.0000 0.0995 1.0099 1.0099 0.0000 + 14 H 0.8810 1.0000 0.1190 1.0321 1.0321 -0.0000 + 15 H 0.8610 1.0000 0.1390 0.9977 0.9977 0.0000 + 16 H 0.8638 1.0000 0.1362 0.9935 0.9935 0.0000 + 17 H 0.7692 1.0000 0.2308 1.0252 1.0252 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.1080 B( 0-N , 3-C ) : 1.0585 B( 0-N , 9-H ) : 0.9427 +B( 1-C , 2-N ) : 1.1310 B( 1-C , 10-O ) : 1.8048 B( 2-N , 5-C ) : 1.0857 +B( 2-N , 17-H ) : 0.9496 B( 3-C , 4-C ) : 1.1501 B( 3-C , 11-O ) : 1.8041 +B( 4-C , 5-C ) : 1.3833 B( 4-C , 6-N ) : 1.1062 B( 5-C , 8-N ) : 1.3052 +B( 6-N , 7-C ) : 1.3391 B( 6-N , 12-C ) : 0.9205 B( 7-C , 8-N ) : 1.5538 +B( 7-C , 14-H ) : 0.9760 B( 12-C , 13-H ) : 0.9768 B( 12-C , 15-H ) : 0.9603 +B( 12-C , 16-H ) : 0.9651 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 17 min 54 sec + +Total time .... 1074.599 sec +Sum of individual times .... 1026.531 sec ( 95.5%) + +SCF preparation .... 0.524 sec ( 0.0%) +Fock matrix formation .... 999.002 sec ( 93.0%) + Startup .... 0.157 sec ( 0.0% of F) + Split-RI-J .... 864.223 sec ( 86.5% of F) + XC integration .... 177.575 sec ( 17.8% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 24.326 sec ( 13.7% of XC) + Density eval. .... 57.521 sec ( 32.4% of XC) + XC-Functional eval. .... 1.111 sec ( 0.6% of XC) + XC-Potential eval. .... 92.530 sec ( 52.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.222 sec ( 0.1%) +Total Energy calculation .... 0.281 sec ( 0.0%) +Population analysis .... 0.880 sec ( 0.1%) +Orbital Transformation .... 3.336 sec ( 0.3%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 10.722 sec ( 1.0%) +SOSCF solution .... 10.564 sec ( 1.0%) +Finished LeanSCF after 1074.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 624.1 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 ... ( -0.5815, 0.2538, -0.0162) +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 ( 2.9 sec) + +Property integrals calculated in 9.2 sec + +Maximum memory used throughout the entire PROPINT-calculation: 329.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -601.369425525601 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 ... -0.581498 0.253763 -0.016180 +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 ( 12 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 12 +Total number of triplet perturbations ... 28 +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 ... 12 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.7338e-17 ( 0.8 sec 12/ 12 done) + +CP-SCF equations solved in 0.8 sec +Response densities calculated in 0.4 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 ... 28 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.6531e-01 ( 92.8 sec 0/ 28 done) + ITERATION 1: ||err||_max = 6.0751e-02 ( 96.2 sec 0/ 28 done) + ITERATION 2: ||err||_max = 1.2646e-02 ( 96.5 sec 0/ 28 done) + ITERATION 3: ||err||_max = 1.1234e-03 ( 81.1 sec 11/ 28 done) + ITERATION 4: ||err||_max = 1.6997e-04 ( 48.3 sec 25/ 28 done) + ITERATION 5: ||err||_max = 1.7998e-05 ( 8.4 sec 28/ 28 done) + +CP-SCF equations solved in 423.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 994.1 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 ... -0.581498 0.253763 -0.016180 + +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, 9 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 : -601.3694255256006045 Eh +Basis : AO + X Y Z +Electronic contribution: 5.697236313 -3.649233977 -1.115247830 +Nuclear contribution : -7.422179853 3.921655873 1.369549638 + ----------------------------------------- +Total Dipole Moment : -1.724943540 0.272421896 0.254301808 + ----------------------------------------- +Magnitude (a.u.) : 1.764741714 +Magnitude (Debye) : 4.485616958 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.056694 0.028411 0.018997 +Rotational constants in MHz : 1699.635833 851.728308 569.513065 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.737306 -0.309240 0.021257 +x,y,z [Debye]: 4.415881 -0.786025 0.054031 + + + +Dipole moment calculation done in 0.3 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 9 + ---- + Number of nuclear pairs to calculate DSO terms: 9 + Number of nuclear pairs to calculate PSO terms: 9 + Number of nuclear pairs to calculate FC terms: 9 + Number of nuclear pairs to calculate SD terms: 9 + Number of nuclear pairs to calculate SD/FC terms: 9 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 5.0 sec) + +Processing PSO nuclear pairs ... done ( 1.1 sec) +Processing SD/FC nuclear pairs ... done ( 1.6 sec) + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9857 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7316 0.4558 -0.1612 + -1.8040 -1.6399 0.1391 + 0.5794 -0.1237 -1.2694 +Paramagnetic contribution to J (Hz): + -0.6456 -0.4915 0.1590 + 1.7515 1.6013 -0.1367 + -0.5796 0.1279 1.2246 +Fermi-contact contribution to J (Hz): + 0.0077 0.0000 0.0000 + 0.0000 0.0077 0.0000 + 0.0000 0.0000 0.0077 +Spin-dipolar contribution to J (Hz): + 0.0114 0.0080 0.0019 + 0.0028 0.0077 0.0018 + -0.0045 -0.0004 0.0068 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0053 0.0206 0.0111 + 0.0206 -0.0246 0.0030 + 0.0111 0.0030 0.0193 + +Total spin-spin coupling tensor J (Hz): + 0.1104 -0.0071 0.0108 + -0.0291 -0.0479 0.0072 + 0.0064 0.0068 -0.0109 + + Diagonalized JT*J matrix: + + J[9,15](DSO) -1.280 -1.563 0.666 iso= -0.726 + J[9,15](PSO) 1.240 1.526 -0.586 iso= 0.727 + J[9,15](FC) 0.008 0.008 0.008 iso= 0.008 + J[9,15](SD) 0.007 0.007 0.012 iso= 0.009 + J[9,15](SD/FC) 0.016 -0.025 0.009 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,15](Total) -0.010 -0.047 0.108 iso= 0.017 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0948 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.7616 1.2047 0.0814 + 3.7831 0.3094 -0.0716 + 0.3360 0.2665 -3.9705 +Paramagnetic contribution to J (Hz): + 3.6357 -0.9472 -0.0560 + -3.6808 -0.1314 0.0873 + -0.3248 -0.2701 3.8516 +Fermi-contact contribution to J (Hz): + 2.5178 0.0000 0.0000 + 0.0000 2.5178 0.0000 + 0.0000 0.0000 2.5178 +Spin-dipolar contribution to J (Hz): + 0.0171 -0.0607 -0.0053 + 0.0222 -0.0077 -0.0055 + 0.0022 0.0047 0.0219 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0776 -0.1236 0.0372 + -0.1236 -0.2380 -0.0376 + 0.0372 -0.0376 0.3153 + +Total spin-spin coupling tensor J (Hz): + 2.3314 0.0732 0.0573 + 0.0009 2.4501 -0.0274 + 0.0506 -0.0366 2.7361 + + Diagonalized JT*J matrix: + + J[9,17](DSO) -4.821 1.353 -3.954 iso= -2.474 + J[9,17](PSO) 4.619 -1.100 3.837 iso= 2.452 + J[9,17](FC) 2.518 2.518 2.518 iso= 2.518 + J[9,17](SD) 0.026 -0.016 0.022 iso= 0.010 + J[9,17](SD/FC) -0.030 -0.294 0.323 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,17](Total) 2.312 2.460 2.746 iso= 2.506 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5434 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7820 3.2531 0.0924 + -3.0619 3.5720 -0.2806 + 0.0356 -0.2943 1.5232 +Paramagnetic contribution to J (Hz): + 0.3424 -3.2337 -0.0884 + 3.0288 -2.8547 0.2889 + -0.0256 0.3228 -1.8670 +Fermi-contact contribution to J (Hz): + -0.2649 0.0000 0.0000 + 0.0000 -0.2649 0.0000 + 0.0000 0.0000 -0.2649 +Spin-dipolar contribution to J (Hz): + 0.0935 -0.0527 -0.0240 + 0.0617 0.1240 -0.0058 + 0.0144 0.0028 0.0029 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3483 -0.0090 0.0374 + -0.0090 0.4151 -0.0684 + 0.0374 -0.0684 -0.0668 + +Total spin-spin coupling tensor J (Hz): + -0.9593 -0.0423 0.0174 + 0.0195 0.9915 -0.0659 + 0.0618 -0.0372 -0.6726 + + Diagonalized JT*J matrix: + + J[13,14](DSO) 1.480 0.385 2.447 iso= 1.438 + J[13,14](PSO) -1.818 -0.480 -2.082 iso= -1.460 + J[13,14](FC) -0.265 -0.265 -0.265 iso= -0.265 + J[13,14](SD) 0.003 0.098 0.119 iso= 0.073 + J[13,14](SD/FC) -0.069 -0.125 0.193 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) -0.667 -0.386 0.413 iso= -0.213 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8121 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.4332 2.4408 -0.5240 + 10.2152 -4.1762 -0.3786 + -7.5740 -1.6027 -5.3094 +Paramagnetic contribution to J (Hz): + -0.9463 -1.5023 0.0062 + -8.6056 3.9448 -0.3808 + 6.6547 0.8555 4.5829 +Fermi-contact contribution to J (Hz): + -12.6809 0.0000 0.0000 + 0.0000 -12.6809 0.0000 + 0.0000 0.0000 -12.6809 +Spin-dipolar contribution to J (Hz): + 0.6217 -0.3722 0.6196 + 0.3382 0.2839 -0.3804 + -0.2439 -0.6120 0.3111 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.5557 -0.4348 -1.0833 + -0.4348 1.1583 3.4251 + -1.0833 3.4251 0.3985 + +Total spin-spin coupling tensor J (Hz): + -12.1281 0.1315 -0.9815 + 1.5130 -11.4701 2.2853 + -2.2465 2.0660 -12.6977 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -6.131 7.508 -8.429 iso= -2.351 + J[13,15](PSO) 4.853 -5.036 7.764 iso= 2.527 + J[13,15](FC) -12.681 -12.681 -12.681 iso= -12.681 + J[13,15](SD) -0.209 0.552 0.874 iso= 0.406 + J[13,15](SD/FC) 4.405 -1.541 -2.863 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) -9.763 -11.198 -15.335 iso= -12.099 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8069 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5651 1.1467 2.6410 + 4.9723 -5.6311 1.5959 + 12.4764 1.3713 -0.8609 +Paramagnetic contribution to J (Hz): + 1.4736 -0.8199 -1.4420 + -4.2484 4.6012 -0.7739 + -10.6593 -0.6926 1.5346 +Fermi-contact contribution to J (Hz): + -12.2826 0.0000 0.0000 + 0.0000 -12.2826 0.0000 + 0.0000 0.0000 -12.2826 +Spin-dipolar contribution to J (Hz): + 0.7307 -0.1630 -0.6712 + 0.0901 -0.1187 0.2431 + 0.3745 0.3571 0.6352 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.9740 -0.1681 0.8261 + -0.1681 3.7510 -1.7231 + 0.8261 -1.7231 -1.7773 + +Total spin-spin coupling tensor J (Hz): + -12.6174 -0.0043 1.3540 + 0.6459 -9.6801 -0.6581 + 3.0177 -0.6873 -12.7509 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -6.179 7.633 -8.511 iso= -2.352 + J[13,16](PSO) 4.884 -5.104 7.829 iso= 2.536 + J[13,16](FC) -12.283 -12.283 -12.283 iso= -12.283 + J[13,16](SD) -0.212 0.584 0.876 iso= 0.416 + J[13,16](SD/FC) 4.262 -1.390 -2.872 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) -9.528 -10.560 -14.960 iso= -11.683 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7312 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1021 0.7810 -0.0088 + 3.5174 0.3407 -0.3192 + -0.8693 -1.3567 -2.2428 +Paramagnetic contribution to J (Hz): + 2.0024 -0.5944 -0.0301 + -3.3705 -0.1246 0.2536 + 0.8612 1.3284 2.1230 +Fermi-contact contribution to J (Hz): + -0.7973 0.0000 0.0000 + 0.0000 -0.7973 0.0000 + 0.0000 0.0000 -0.7973 +Spin-dipolar contribution to J (Hz): + 0.0081 -0.0357 0.0068 + 0.0199 -0.0279 0.0104 + -0.0003 -0.0027 0.0026 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0950 -0.1310 -0.1266 + -0.1310 -0.1111 -0.1013 + -0.1266 -0.1013 0.2062 + +Total spin-spin coupling tensor J (Hz): + -0.9840 0.0199 -0.1588 + 0.0358 -0.7202 -0.1564 + -0.1350 -0.1324 -0.7084 + + Diagonalized JT*J matrix: + + J[14,15](DSO) 0.455 -2.371 -2.089 iso= -1.335 + J[14,15](PSO) -0.334 2.334 2.000 iso= 1.334 + J[14,15](FC) -0.797 -0.797 -0.797 iso= -0.797 + J[14,15](SD) -0.016 -0.009 0.008 iso= -0.006 + J[14,15](SD/FC) 0.159 0.014 -0.173 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) -0.533 -0.828 -1.051 iso= -0.804 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4511 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5111 0.4078 0.1355 + 3.0578 0.3956 0.1217 + 2.1987 2.4652 -1.1684 +Paramagnetic contribution to J (Hz): + 1.3841 -0.2327 -0.0344 + -2.9172 -0.1849 0.0413 + -2.1381 -2.3462 1.0486 +Fermi-contact contribution to J (Hz): + -1.1386 0.0000 0.0000 + 0.0000 -1.1386 0.0000 + 0.0000 0.0000 -1.1386 +Spin-dipolar contribution to J (Hz): + 0.0063 -0.0156 -0.0326 + 0.0291 0.0055 -0.0279 + 0.0044 0.0173 0.0105 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1726 -0.0802 0.1409 + -0.0802 0.0598 0.0643 + 0.1409 0.0643 0.1128 + +Total spin-spin coupling tensor J (Hz): + -1.4319 0.0793 0.2095 + 0.0895 -0.8626 0.1994 + 0.2060 0.2006 -1.1351 + + Diagonalized JT*J matrix: + + J[14,16](DSO) 1.949 -1.889 -2.344 iso= -0.761 + J[14,16](PSO) -1.642 1.734 2.156 iso= 0.749 + J[14,16](FC) -1.139 -1.139 -1.139 iso= -1.139 + J[14,16](SD) 0.002 0.001 0.019 iso= 0.007 + J[14,16](SD/FC) 0.117 0.115 -0.232 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -0.713 -1.177 -1.539 iso= -1.143 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8916 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0858 -0.0970 -0.2358 + -2.7135 -1.8278 0.3166 + -0.4942 0.0216 -1.8822 +Paramagnetic contribution to J (Hz): + 0.0081 0.0362 0.2140 + 2.6577 1.7724 -0.3118 + 0.4734 -0.0160 1.8425 +Fermi-contact contribution to J (Hz): + -0.0271 0.0000 0.0000 + 0.0000 -0.0271 0.0000 + 0.0000 0.0000 -0.0271 +Spin-dipolar contribution to J (Hz): + 0.0174 0.0056 -0.0004 + 0.0012 0.0186 0.0007 + -0.0006 0.0002 0.0101 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0631 0.0577 0.0211 + 0.0577 -0.0090 -0.0148 + 0.0211 -0.0148 0.0721 + +Total spin-spin coupling tensor J (Hz): + 0.0211 0.0024 -0.0012 + 0.0030 -0.0728 -0.0093 + -0.0003 -0.0090 0.0154 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -1.922 -0.007 -1.695 iso= -1.208 + J[14,17](PSO) 1.880 0.098 1.645 iso= 1.208 + J[14,17](FC) -0.027 -0.027 -0.027 iso= -0.027 + J[14,17](SD) 0.010 0.018 0.018 iso= 0.015 + J[14,17](SD/FC) 0.075 -0.059 -0.015 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) 0.016 0.021 -0.074 iso= -0.012 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7896 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0580 -0.0146 0.3271 + -0.3140 -7.1852 1.1144 + -3.8419 -8.5883 7.0434 +Paramagnetic contribution to J (Hz): + 4.8726 0.3685 -0.7102 + 0.5933 6.5324 -1.5287 + 3.3892 7.5450 -4.6900 +Fermi-contact contribution to J (Hz): + -14.6617 0.0000 0.0000 + 0.0000 -14.6617 0.0000 + 0.0000 0.0000 -14.6617 +Spin-dipolar contribution to J (Hz): + 0.0474 0.4434 0.2883 + 0.4723 0.6713 0.4466 + -0.2455 -0.3305 0.7001 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.2923 -3.1019 -0.2918 + -3.1019 -0.7559 -0.2757 + -0.2918 -0.2757 -1.5361 + +Total spin-spin coupling tensor J (Hz): + -13.5073 -2.3046 -0.3866 + -2.3504 -15.3990 -0.2434 + -0.9899 -1.6495 -13.1443 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -6.275 8.158 -8.083 iso= -2.067 + J[15,16](PSO) 4.962 -5.578 7.331 iso= 2.238 + J[15,16](FC) -14.662 -14.662 -14.662 iso= -14.662 + J[15,16](SD) -0.182 0.683 0.917 iso= 0.473 + J[15,16](SD/FC) 4.218 -1.421 -2.797 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) -11.939 -12.819 -17.292 iso= -14.017 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 9 H 13 H 14 H 15 H 16 H 17 H + 9 H 0.000 0.000 0.000 0.017 0.000 2.506 + 13 H 0.000 0.000 -0.213 -12.099 -11.683 0.000 + 14 H 0.000 -0.213 0.000 -0.804 -1.143 -0.012 + 15 H 0.017 -12.099 -0.804 0.000 -14.017 0.000 + 16 H 0.000 -11.683 -1.143 -14.017 0.000 0.000 + 17 H 2.506 0.000 -0.012 0.000 0.000 0.000 + +NMR spin-spin coupling calculation done in 7.7 sec + +Maximum memory used throughout the entire PROP-calculation: 333.5 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + +It goes without saying that in many instances, there are alternative algorithms to achieve similar +results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances +ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also +fully appreciative of our colleagues work. Hence this citation list should not be read as indicating +that the listed papers, which are focused on our own work, are the only ones worth citing. It simply +meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your +own literature research and citing the relevant literature in a scientifically appropriate manner. + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.70019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 1557.602 sec (= 25.960 min) +Startup calculation ... 21.612 sec (= 0.360 min) 1.4 % +SCF iterations ... 1086.967 sec (= 18.116 min) 69.8 % +Property integrals ... 10.614 sec (= 0.177 min) 0.7 % +SCF Response ... 429.122 sec (= 7.152 min) 27.6 % +Property calculations ... 9.288 sec (= 0.155 min) 0.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 25 minutes 57 seconds 850 msec diff --git a/Kaffee/7-methylxanthine/output b/Kaffee/7-methylxanthine/output new file mode 100644 index 0000000..62eb180 --- /dev/null +++ b/Kaffee/7-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 4 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 4 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.7700 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 9 7.57 1.00 + 9 7.53 1.00 + 13 4.47 9.00 + 14 7.72 1.00 + 17 7.67 1.00 + 17 7.64 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 188.1000 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 159.50 1.00 + 3 165.47 1.00 + 4 122.15 1.00 + 5 162.31 1.00 + 7 151.55 1.00 + 12 45.06 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 7, ref value 111.8305 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 37.14 2.00 + 2 0.00 2.00 + 6 39.43 2.00 + 8 118.79 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 9.1344 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 0.00 5.00 + 11 56.62 5.00 + +----------------------------------------------------- +Total time ... 0.120 sec (= 0.002 min) +Time in spin Hamiltonian diagonalization ... 0.001 sec (= 0.000 min) +------------------------------------------------------------------------------ +