From 32f86dbcf61a72af554e650827dae51119c8ee8c Mon Sep 17 00:00:00 2001 From: kilian Date: Mon, 4 May 2026 11:10:33 +0200 Subject: [PATCH] Dateien nach "Kaffee/paraxanthine" hochladen --- Kaffee/paraxanthine/orca.inp | 2 + Kaffee/paraxanthine/orca_nmr.out | 2998 ++++++++ Kaffee/paraxanthine/orca_opt.out | 11037 ++++++++++++++++++++++++++++ Kaffee/paraxanthine/orca_sscc.out | 2904 ++++++++ Kaffee/paraxanthine/output | 79 + 5 files changed, 17020 insertions(+) create mode 100644 Kaffee/paraxanthine/orca.inp create mode 100644 Kaffee/paraxanthine/orca_nmr.out create mode 100644 Kaffee/paraxanthine/orca_opt.out create mode 100644 Kaffee/paraxanthine/orca_sscc.out create mode 100644 Kaffee/paraxanthine/output diff --git a/Kaffee/paraxanthine/orca.inp b/Kaffee/paraxanthine/orca.inp new file mode 100644 index 0000000..a010366 --- /dev/null +++ b/Kaffee/paraxanthine/orca.inp @@ -0,0 +1,2 @@ +!PBE D4 DEF2-SVP OPT +* xyzfile 0 1 orca.xyz diff --git a/Kaffee/paraxanthine/orca_nmr.out b/Kaffee/paraxanthine/orca_nmr.out new file mode 100644 index 0000000..dad5aef --- /dev/null +++ b/Kaffee/paraxanthine/orca_nmr.out @@ -0,0 +1,2998 @@ + + ***************** + * 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 11:44:25 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 29499 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/paraxanthine + *********************************** + + + +*************************************** +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 1.538990 0.667376 -0.119400 + C 1.711847 -0.731498 -0.243810 + N 0.542209 -1.489587 -0.190685 + C 0.310643 1.377121 0.049491 + C -0.808729 0.470830 0.100473 + C -0.692575 -0.913073 -0.024079 + N -2.169485 0.702061 0.241681 + C -2.762371 -0.528753 0.198159 + N -1.898613 -1.535162 0.035083 + H -3.892971 1.887964 0.292015 + O 2.815294 -1.239313 -0.389898 + O 0.264285 2.605599 0.132768 + C -2.803488 1.993055 0.448835 + C 2.769896 1.449709 -0.182485 + H -3.850994 -0.642611 0.289064 + H 3.284288 1.282443 -1.148930 + H 3.462121 1.142963 0.625625 + H 2.488362 2.511199 -0.072104 + H -2.387319 2.732216 -0.259876 + H -2.613699 2.364268 1.475943 + H 0.646834 -2.501191 -0.284080 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.908270 1.261158 -0.225633 + 1 C 6.0000 0 12.011 3.234922 -1.382331 -0.460734 + 2 N 7.0000 0 14.007 1.024627 -2.814911 -0.360342 + 3 C 6.0000 0 12.011 0.587030 2.602382 0.093524 + 4 C 6.0000 0 12.011 -1.528276 0.889740 0.189866 + 5 C 6.0000 0 12.011 -1.308777 -1.725458 -0.045503 + 6 N 7.0000 0 14.007 -4.099733 1.326703 0.456711 + 7 C 6.0000 0 12.011 -5.220125 -0.999198 0.374466 + 8 N 7.0000 0 14.007 -3.587859 -2.901036 0.066297 + 9 H 1.0000 0 1.008 -7.356649 3.567735 0.551828 + 10 O 8.0000 0 15.999 5.320135 -2.341962 -0.736800 + 11 O 8.0000 0 15.999 0.499426 4.923869 0.250895 + 12 C 6.0000 0 12.011 -5.297825 3.766328 0.848175 + 13 C 6.0000 0 12.011 5.234345 2.739553 -0.344847 + 14 H 1.0000 0 1.008 -7.277324 -1.214359 0.546252 + 15 H 1.0000 0 1.008 6.206405 2.423466 -2.171163 + 16 H 1.0000 0 1.008 6.542461 2.159887 1.182260 + 17 H 1.0000 0 1.008 4.702323 4.745478 -0.136257 + 18 H 1.0000 0 1.008 -4.511379 5.163140 -0.491094 + 19 H 1.0000 0 1.008 -4.939175 4.467819 2.789128 + 20 H 1.0000 0 1.008 1.222339 -4.726566 -0.536833 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414993236176 0.00000000 0.00000000 + N 2 1 0 1.394838430998 115.56393974 0.00000000 + C 1 2 3 1.428670181433 127.34073012 359.84620129 + C 4 1 2 1.441164881403 111.07425989 0.73612440 + C 3 2 1 1.372886549606 122.04519960 359.78951776 + N 5 4 1 1.387466888312 131.34235335 180.49734116 + C 7 5 4 1.366861761875 105.78908557 178.87867424 + N 8 7 5 1.336237531138 113.68463011 359.73844959 + H 7 5 4 2.092678529818 154.77144788 11.67453903 + O 2 1 3 1.223443116691 122.07439727 179.91107446 + O 4 1 2 1.232169760779 122.38705858 180.88571696 + C 10 7 5 1.105716888706 41.04310060 335.07209708 + C 1 2 3 1.459847327959 115.02370774 180.25726224 + H 8 7 5 1.098329367411 121.37486421 179.90823521 + H 14 1 2 1.107516583372 110.38886937 59.57424058 + H 14 1 2 1.107388970164 110.30922307 300.62165648 + H 14 1 2 1.103723868736 107.21743520 180.05125803 + H 13 10 7 1.105362792029 110.09605596 120.45921443 + H 13 10 7 1.108498894701 109.38656386 238.74128722 + H 3 2 1 1.021279427711 116.67690944 179.66525032 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.673949697724 0.00000000 0.00000000 + N 2 1 0 2.635862635655 115.56393974 0.00000000 + C 1 2 3 2.699795378607 127.34073012 359.84620129 + C 4 1 2 2.723406939677 111.07425989 0.73612440 + C 3 2 1 2.594379591699 122.04519960 359.78951776 + N 5 4 1 2.621932438793 131.34235335 180.49734116 + C 7 5 4 2.582994392873 105.78908557 178.87867424 + N 8 7 5 2.525122983717 113.68463011 359.73844959 + H 7 5 4 3.954589307693 154.77144788 11.67453903 + O 2 1 3 2.311972430977 122.07439727 179.91107446 + O 4 1 2 2.328463398371 122.38705858 180.88571696 + C 10 7 5 2.089502101306 41.04310060 335.07209708 + C 1 2 3 2.758711647180 115.02370774 180.25726224 + H 8 7 5 2.075541709250 121.37486421 179.90823521 + H 14 1 2 2.092903031350 110.38886937 59.57424058 + H 14 1 2 2.092661877335 110.30922307 300.62165648 + H 14 1 2 2.085735839383 107.21743520 180.05125803 + H 13 10 7 2.088832955562 110.09605596 120.45921443 + H 13 10 7 2.094759330740 109.38656386 238.74128722 + H 3 2 1 1.929938424582 116.67690944 179.66525032 + +--------------------- +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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 ... 21 +Number of basis functions ... 1200 +Number of shells ... 348 +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 ... 5388 + # of shells in Aux-J ... 1212 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5388 + # of shells in Aux-JK ... 1212 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5388 + # of shells in Aux-C ... 1212 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 348 + => 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 ... 60726 +Shell pairs after pre-screening ... 44882 +Total number of primitive shell pairs ... 153302 +Primitive shell pairs kept ... 81198 + la=0 lb=0: 3922 shell pairs + la=1 lb=0: 10127 shell pairs + la=1 lb=1: 6507 shell pairs + la=2 lb=0: 5155 shell pairs + la=2 lb=1: 6587 shell pairs + la=2 lb=2: 1718 shell pairs + la=3 lb=0: 2501 shell pairs + la=3 lb=1: 3125 shell pairs + la=3 lb=2: 1614 shell pairs + la=3 lb=3: 398 shell pairs + la=4 lb=0: 979 shell pairs + la=4 lb=1: 1234 shell pairs + la=4 lb=2: 641 shell pairs + la=4 lb=3: 304 shell pairs + la=4 lb=4: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 1200 fit in memory +:Max Core in MB = 4096.00 + MB in use = 65.14 + MB left = 4030.86 + MB needed = 21.99 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.6 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.9 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.396234285921 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.147e-06 +Time for diagonalization ... 0.458 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.219 sec +Total time needed ... 0.680 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 ... 108707 +Total number of batches ... 1710 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5177 +Grids setup in 1.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 13.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 450.5 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 .... 5388 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 1200 + Nuclear Repulsion ENuc .... 806.3962342859 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 ( 5.5 sec) +Making the grid ... done ( 0.7 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 4.5 sec) + promolecular density results + # of electrons = 93.997632469 + EX = -80.672462593 + EC = -3.191668151 + EX+EC = -83.864130744 +Transforming the Hamiltonian ... done ( 0.3 sec) +Diagonalizing the Hamiltonian ... done ( 0.7 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 11.8 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 12.4 sec +Maximum memory used throughout the entire GUESS-calculation: 265.4 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 -641.1167929666145255 0.00e+00 4.16e-04 4.97e-02 3.01e-01 0.700 78.0 + 2 -641.2892961639071245 -1.73e-01 2.80e-04 3.88e-02 8.35e-02 0.700 72.9 + ***Turning on AO-DIIS*** + 3 -641.3372832434796464 -4.80e-02 1.81e-04 2.10e-02 3.71e-02 0.700 67.9 + 4 -641.3736103959962520 -3.63e-02 4.13e-04 5.07e-02 2.08e-02 0.000 68.2 + 5 -641.4570148710196236 -8.34e-02 5.92e-05 4.71e-03 9.12e-03 0.000 68.5 + 6 -641.4578279847142994 -8.13e-04 3.05e-05 2.60e-03 3.55e-03 0.000 63.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -641.4578997852482871 -7.18e-05 1.58e-05 1.43e-03 1.87e-03 62.5 + *** Restarting incremental Fock matrix formation *** + 8 -641.4579159027788364 -1.61e-05 1.33e-05 1.15e-03 1.48e-04 77.7 + 9 -641.4579154331207747 4.70e-07 3.72e-06 3.12e-04 2.32e-04 58.4 + 10 -641.4579177416288758 -2.31e-06 4.18e-06 3.20e-04 8.29e-05 56.3 + 11 -641.4579170143239253 7.27e-07 8.33e-07 8.23e-05 1.79e-04 57.8 + 12 -641.4579180864019463 -1.07e-06 1.84e-06 1.44e-04 4.34e-05 54.1 + 13 -641.4579181997781916 -1.13e-07 5.23e-07 3.40e-05 8.29e-05 54.2 + 14 -641.4579181273032873 7.25e-08 9.19e-07 9.64e-05 1.95e-05 52.0 + 15 -641.4579178461948459 2.81e-07 4.75e-07 4.64e-05 3.62e-05 52.6 + 16 -641.4579181522559566 -3.06e-07 3.78e-07 3.96e-05 6.05e-06 50.4 + 17 -641.4579184082564325 -2.56e-07 2.36e-07 2.41e-05 8.83e-06 49.0 + 18 -641.4579180214835787 3.87e-07 3.74e-07 4.86e-05 1.11e-06 48.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -641.45791805371562 Eh -17454.95734 eV + +Components: +Nuclear Repulsion : 806.39623428592051 Eh 21943.15710 eV +Electronic Energy : -1447.85415233963613 Eh -39398.11445 eV +One Electron Energy: -2471.83906013567093 Eh -67262.16037 eV +Two Electron Energy: 1023.98490779603469 Eh 27864.04592 eV + +Virial components: +Potential Energy : -1280.12315837051119 Eh -34833.92206 eV +Kinetic Energy : 638.66524031679546 Eh 17378.96472 eV +Virial Ratio : 2.00437267845599 + +DFT components: +N(Alpha) : 47.000103919973 electrons +N(Beta) : 47.000103919973 electrons +N(Total) : 94.000207839947 electrons +E(X) : -82.820465473920 Eh +E(C) : -3.201242943772 Eh +E(XC) : -86.021708417692 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.8677e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8633e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.7410e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8729e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1088e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.5568e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.865920 -513.3678 + 1 2.0000 -18.862235 -513.2675 + 2 2.0000 -14.189946 -386.1280 + 3 2.0000 -14.166498 -385.4900 + 4 2.0000 -14.161768 -385.3613 + 5 2.0000 -14.113873 -384.0580 + 6 2.0000 -10.129513 -275.6381 + 7 2.0000 -10.108216 -275.0585 + 8 2.0000 -10.074706 -274.1467 + 9 2.0000 -10.074305 -274.1358 + 10 2.0000 -10.056454 -273.6500 + 11 2.0000 -10.037825 -273.1431 + 12 2.0000 -10.024421 -272.7784 + 13 2.0000 -1.004619 -27.3371 + 14 2.0000 -0.981483 -26.7075 + 15 2.0000 -0.971802 -26.4441 + 16 2.0000 -0.907615 -24.6974 + 17 2.0000 -0.873838 -23.7783 + 18 2.0000 -0.846137 -23.0246 + 19 2.0000 -0.734747 -19.9935 + 20 2.0000 -0.686135 -18.6707 + 21 2.0000 -0.670260 -18.2387 + 22 2.0000 -0.617094 -16.7920 + 23 2.0000 -0.596643 -16.2355 + 24 2.0000 -0.578909 -15.7529 + 25 2.0000 -0.536318 -14.5939 + 26 2.0000 -0.508452 -13.8357 + 27 2.0000 -0.484395 -13.1811 + 28 2.0000 -0.462452 -12.5840 + 29 2.0000 -0.439091 -11.9483 + 30 2.0000 -0.437147 -11.8954 + 31 2.0000 -0.423032 -11.5113 + 32 2.0000 -0.414276 -11.2730 + 33 2.0000 -0.396473 -10.7886 + 34 2.0000 -0.390867 -10.6360 + 35 2.0000 -0.390184 -10.6174 + 36 2.0000 -0.384381 -10.4595 + 37 2.0000 -0.372597 -10.1389 + 38 2.0000 -0.356654 -9.7050 + 39 2.0000 -0.354955 -9.6588 + 40 2.0000 -0.304502 -8.2859 + 41 2.0000 -0.274255 -7.4629 + 42 2.0000 -0.261848 -7.1253 + 43 2.0000 -0.255748 -6.9593 + 44 2.0000 -0.244413 -6.6508 + 45 2.0000 -0.229826 -6.2539 + 46 2.0000 -0.207164 -5.6372 + 47 0.0000 -0.071843 -1.9549 + 48 0.0000 -0.022846 -0.6217 + 49 0.0000 -0.015602 -0.4246 + 50 0.0000 -0.014787 -0.4024 + 51 0.0000 -0.001786 -0.0486 + 52 0.0000 0.007747 0.2108 + 53 0.0000 0.018607 0.5063 + 54 0.0000 0.026588 0.7235 + 55 0.0000 0.031600 0.8599 + 56 0.0000 0.045419 1.2359 + 57 0.0000 0.047219 1.2849 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.268794 + 1 C : 0.577610 + 2 N : -0.364235 + 3 C : 0.504755 + 4 C : -0.014320 + 5 C : 0.312466 + 6 N : -0.160631 + 7 C : 0.129044 + 8 N : -0.413418 + 9 H : 0.100068 + 10 O : -0.468886 + 11 O : -0.487792 + 12 C : -0.215695 + 13 C : -0.266791 + 14 H : 0.124661 + 15 H : 0.141659 + 16 H : 0.141332 + 17 H : 0.117178 + 18 H : 0.139040 + 19 H : 0.142681 + 20 H : 0.230067 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.551636 s : 3.551636 + pz : 1.512662 p : 3.598182 + px : 1.068025 + py : 1.017495 + dz2 : 0.008709 d : 0.110881 + dxz : 0.022364 + dyz : 0.015856 + dx2y2 : 0.029114 + dxy : 0.034838 + f0 : 0.001239 f : 0.007514 + f+1 : 0.000769 + f-1 : 0.000809 + f+2 : 0.000649 + f-2 : 0.000727 + f+3 : 0.001873 + f-3 : 0.001448 + g0 : 0.000025 g : 0.000581 + g+1 : 0.000036 + g-1 : 0.000034 + g+2 : 0.000042 + g-2 : 0.000037 + g+3 : 0.000009 + g-3 : 0.000087 + g+4 : 0.000156 + g-4 : 0.000156 + + 1 C s : 3.029836 s : 3.029836 + pz : 0.827047 p : 2.184615 + px : 0.669960 + py : 0.687608 + dz2 : 0.012954 d : 0.191293 + dxz : 0.058673 + dyz : 0.035966 + dx2y2 : 0.038690 + dxy : 0.045010 + f0 : 0.002131 f : 0.015148 + f+1 : 0.000789 + f-1 : 0.000709 + f+2 : 0.002197 + f-2 : 0.002465 + f+3 : 0.005481 + f-3 : 0.001377 + g0 : 0.000058 g : 0.001498 + g+1 : 0.000173 + g-1 : 0.000107 + g+2 : 0.000097 + g-2 : 0.000096 + g+3 : 0.000035 + g-3 : 0.000202 + g+4 : 0.000398 + g-4 : 0.000332 + + 2 N s : 3.483723 s : 3.483723 + pz : 1.558882 p : 3.783906 + px : 1.052398 + py : 1.172627 + dz2 : 0.007027 d : 0.089383 + dxz : 0.021171 + dyz : 0.006518 + dx2y2 : 0.039933 + dxy : 0.014734 + f0 : 0.001138 f : 0.006620 + f+1 : 0.001093 + f-1 : 0.000935 + f+2 : 0.000331 + f-2 : 0.000732 + f+3 : 0.001225 + f-3 : 0.001165 + g0 : 0.000023 g : 0.000603 + g+1 : 0.000046 + g-1 : 0.000018 + g+2 : 0.000041 + g-2 : 0.000046 + g+3 : 0.000010 + g-3 : 0.000081 + g+4 : 0.000173 + g-4 : 0.000165 + + 3 C s : 3.109915 s : 3.109915 + pz : 0.809313 p : 2.208882 + px : 0.694968 + py : 0.704601 + dz2 : 0.011395 d : 0.161419 + dxz : 0.025943 + dyz : 0.051252 + dx2y2 : 0.038693 + dxy : 0.034136 + f0 : 0.001880 f : 0.013683 + f+1 : 0.000697 + f-1 : 0.000890 + f+2 : 0.002096 + f-2 : 0.001570 + f+3 : 0.004826 + f-3 : 0.001723 + g0 : 0.000046 g : 0.001345 + g+1 : 0.000060 + g-1 : 0.000174 + g+2 : 0.000078 + g-2 : 0.000087 + g+3 : 0.000019 + g-3 : 0.000194 + g+4 : 0.000300 + g-4 : 0.000386 + + 4 C s : 3.325719 s : 3.325719 + pz : 1.108134 p : 2.610818 + px : 0.660415 + py : 0.842268 + dz2 : 0.005931 d : 0.063381 + dxz : 0.039564 + dyz : 0.020241 + dx2y2 : -0.009739 + dxy : 0.007384 + f0 : 0.002259 f : 0.013583 + f+1 : 0.001174 + f-1 : 0.000989 + f+2 : 0.002044 + f-2 : 0.000798 + f+3 : 0.002957 + f-3 : 0.003362 + g0 : 0.000036 g : 0.000820 + g+1 : 0.000083 + g-1 : 0.000050 + g+2 : 0.000062 + g-2 : 0.000039 + g+3 : 0.000062 + g-3 : 0.000091 + g+4 : 0.000193 + g-4 : 0.000204 + + 5 C s : 3.119164 s : 3.119164 + pz : 0.934054 p : 2.450063 + px : 0.706732 + py : 0.809276 + dz2 : 0.004262 d : 0.102974 + dxz : 0.043974 + dyz : 0.028717 + dx2y2 : -0.009692 + dxy : 0.035712 + f0 : 0.002344 f : 0.014310 + f+1 : 0.000866 + f-1 : 0.000943 + f+2 : 0.002048 + f-2 : 0.001497 + f+3 : 0.005113 + f-3 : 0.001500 + g0 : 0.000041 g : 0.001023 + g+1 : 0.000124 + g-1 : 0.000072 + g+2 : 0.000072 + g-2 : 0.000051 + g+3 : 0.000019 + g-3 : 0.000152 + g+4 : 0.000274 + g-4 : 0.000217 + + 6 N s : 3.484770 s : 3.484770 + pz : 1.427311 p : 3.554778 + px : 1.069703 + py : 1.057764 + dz2 : 0.006811 d : 0.110787 + dxz : 0.028487 + dyz : 0.022335 + dx2y2 : 0.030781 + dxy : 0.022372 + f0 : 0.001316 f : 0.009602 + f+1 : 0.000994 + f-1 : 0.001080 + f+2 : 0.001119 + f-2 : 0.000726 + f+3 : 0.001841 + f-3 : 0.002527 + g0 : 0.000035 g : 0.000694 + g+1 : 0.000050 + g-1 : 0.000054 + g+2 : 0.000053 + g-2 : 0.000043 + g+3 : 0.000093 + g-3 : 0.000015 + g+4 : 0.000168 + g-4 : 0.000183 + + 7 C s : 3.121906 s : 3.121906 + pz : 0.938577 p : 2.607097 + px : 0.947518 + py : 0.721002 + dz2 : 0.005424 d : 0.130011 + dxz : 0.013445 + dyz : 0.039590 + dx2y2 : 0.056631 + dxy : 0.014921 + f0 : 0.001793 f : 0.011066 + f+1 : 0.001186 + f-1 : 0.000286 + f+2 : 0.000620 + f-2 : 0.002271 + f+3 : 0.001473 + f-3 : 0.003437 + g0 : 0.000032 g : 0.000877 + g+1 : 0.000050 + g-1 : 0.000107 + g+2 : 0.000055 + g-2 : 0.000065 + g+3 : 0.000104 + g-3 : 0.000031 + g+4 : 0.000215 + g-4 : 0.000217 + + 8 N s : 3.624378 s : 3.624378 + pz : 1.217568 p : 3.708559 + px : 1.038036 + py : 1.452955 + dz2 : 0.008413 d : 0.071990 + dxz : 0.015239 + dyz : 0.013764 + dx2y2 : 0.013067 + dxy : 0.021508 + f0 : 0.001014 f : 0.007919 + f+1 : 0.000981 + f-1 : 0.000691 + f+2 : 0.000308 + f-2 : 0.001247 + f+3 : 0.001767 + f-3 : 0.001911 + g0 : 0.000039 g : 0.000572 + g+1 : 0.000041 + g-1 : 0.000054 + g+2 : 0.000020 + g-2 : 0.000067 + g+3 : 0.000036 + g-3 : 0.000054 + g+4 : 0.000127 + g-4 : 0.000133 + + 9 H s : 0.855834 s : 0.855834 + pz : 0.015316 p : 0.038882 + px : 0.013546 + py : 0.010020 + dz2 : 0.000596 d : 0.005124 + dxz : 0.001648 + dyz : 0.000146 + dx2y2 : 0.001175 + dxy : 0.001561 + f0 : 0.000004 f : 0.000091 + f+1 : 0.000027 + f-1 : 0.000001 + f+2 : 0.000005 + f-2 : 0.000001 + f+3 : 0.000048 + f-3 : 0.000005 + + 10 O s : 3.776342 s : 3.776342 + pz : 1.476825 p : 4.643830 + px : 1.448577 + py : 1.718428 + dz2 : 0.005319 d : 0.043930 + dxz : 0.012433 + dyz : 0.003043 + dx2y2 : 0.010810 + dxy : 0.012325 + f0 : 0.000426 f : 0.004409 + f+1 : 0.000665 + f-1 : 0.000181 + f+2 : 0.000389 + f-2 : 0.000498 + f+3 : 0.000896 + f-3 : 0.001354 + g0 : 0.000028 g : 0.000377 + g+1 : 0.000053 + g-1 : 0.000012 + g+2 : 0.000029 + g-2 : 0.000037 + g+3 : 0.000009 + g-3 : 0.000050 + g+4 : 0.000062 + g-4 : 0.000097 + + 11 O s : 3.780923 s : 3.780923 + pz : 1.466998 p : 4.657986 + px : 1.795385 + py : 1.395604 + dz2 : 0.005739 d : 0.044292 + dxz : 0.000482 + dyz : 0.014358 + dx2y2 : 0.015290 + dxy : 0.008422 + f0 : 0.000414 f : 0.004232 + f+1 : 0.000059 + f-1 : 0.000766 + f+2 : 0.000741 + f-2 : 0.000038 + f+3 : 0.000895 + f-3 : 0.001319 + g0 : 0.000026 g : 0.000358 + g+1 : 0.000001 + g-1 : 0.000061 + g+2 : 0.000055 + g-2 : 0.000009 + g+3 : 0.000003 + g-3 : 0.000048 + g+4 : 0.000095 + g-4 : 0.000062 + + 12 C s : 3.242605 s : 3.242605 + pz : 1.064127 p : 2.874820 + px : 0.976274 + py : 0.834419 + dz2 : 0.018476 d : 0.092048 + dxz : 0.008084 + dyz : 0.028867 + dx2y2 : 0.022075 + dxy : 0.014546 + f0 : 0.000778 f : 0.005754 + f+1 : 0.000568 + f-1 : 0.000656 + f+2 : 0.000645 + f-2 : 0.001226 + f+3 : 0.000662 + f-3 : 0.001219 + g0 : 0.000056 g : 0.000467 + g+1 : 0.000034 + g-1 : 0.000080 + g+2 : 0.000041 + g-2 : 0.000045 + g+3 : 0.000055 + g-3 : 0.000008 + g+4 : 0.000084 + g-4 : 0.000066 + + 13 C s : 3.252556 s : 3.252556 + pz : 1.072438 p : 2.907313 + px : 0.867087 + py : 0.967788 + dz2 : 0.015530 d : 0.100101 + dxz : 0.035907 + dyz : 0.010731 + dx2y2 : 0.019739 + dxy : 0.018194 + f0 : 0.000809 f : 0.006330 + f+1 : 0.000590 + f-1 : 0.000673 + f+2 : 0.000561 + f-2 : 0.001531 + f+3 : 0.001457 + f-3 : 0.000708 + g0 : 0.000043 g : 0.000491 + g+1 : 0.000089 + g-1 : 0.000029 + g+2 : 0.000044 + g-2 : 0.000064 + g+3 : 0.000006 + g-3 : 0.000051 + g+4 : 0.000081 + g-4 : 0.000083 + + 14 H s : 0.829569 s : 0.829569 + pz : 0.016350 p : 0.041313 + px : 0.018039 + py : 0.006924 + dz2 : 0.000586 d : 0.004379 + dxz : 0.001154 + dyz : 0.000063 + dx2y2 : 0.001331 + dxy : 0.001244 + f0 : 0.000000 f : 0.000078 + f+1 : 0.000031 + f-1 : 0.000001 + f+2 : -0.000002 + f-2 : 0.000000 + f+3 : 0.000048 + f-3 : -0.000001 + + 15 H s : 0.816093 s : 0.816093 + pz : 0.012887 p : 0.037198 + px : 0.009830 + py : 0.014481 + dz2 : 0.001569 d : 0.004962 + dxz : 0.001258 + dyz : 0.001101 + dx2y2 : 0.000535 + dxy : 0.000499 + f0 : 0.000011 f : 0.000089 + f+1 : 0.000056 + f-1 : 0.000005 + f+2 : 0.000010 + f-2 : 0.000005 + f+3 : 0.000001 + f-3 : 0.000001 + + 16 H s : 0.816586 s : 0.816586 + pz : 0.013445 p : 0.037037 + px : 0.009801 + py : 0.013791 + dz2 : 0.001555 d : 0.004955 + dxz : 0.001016 + dyz : 0.000702 + dx2y2 : 0.000887 + dxy : 0.000795 + f0 : 0.000004 f : 0.000089 + f+1 : 0.000035 + f-1 : 0.000006 + f+2 : 0.000018 + f-2 : 0.000020 + f+3 : 0.000002 + f-3 : 0.000006 + + 17 H s : 0.829871 s : 0.829871 + pz : 0.015241 p : 0.047152 + px : 0.016172 + py : 0.015739 + dz2 : 0.000550 d : 0.005704 + dxz : 0.000327 + dyz : 0.001572 + dx2y2 : 0.001832 + dxy : 0.001424 + f0 : 0.000002 f : 0.000094 + f+1 : 0.000003 + f-1 : 0.000029 + f+2 : 0.000002 + f-2 : 0.000002 + f+3 : 0.000027 + f-3 : 0.000028 + + 18 H s : 0.817353 s : 0.817353 + pz : 0.012471 p : 0.038490 + px : 0.014759 + py : 0.011260 + dz2 : 0.001379 d : 0.005025 + dxz : 0.000610 + dyz : 0.000991 + dx2y2 : 0.001220 + dxy : 0.000826 + f0 : 0.000011 f : 0.000092 + f+1 : 0.000004 + f-1 : 0.000016 + f+2 : 0.000013 + f-2 : 0.000034 + f+3 : 0.000012 + f-3 : 0.000002 + + 19 H s : 0.816547 s : 0.816547 + pz : 0.013334 p : 0.035900 + px : 0.013634 + py : 0.008932 + dz2 : 0.001462 d : 0.004783 + dxz : 0.001335 + dyz : 0.001363 + dx2y2 : 0.000355 + dxy : 0.000268 + f0 : 0.000030 f : 0.000089 + f+1 : 0.000010 + f-1 : 0.000041 + f+2 : 0.000003 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : 0.000000 + + 20 H s : 0.700486 s : 0.700486 + pz : 0.026569 p : 0.062993 + px : 0.011782 + py : 0.024643 + dz2 : 0.000521 d : 0.006292 + dxz : 0.000127 + dyz : 0.002614 + dx2y2 : 0.001248 + dxy : 0.001781 + f0 : 0.000013 f : 0.000162 + f+1 : 0.000001 + f-1 : 0.000056 + f+2 : 0.000016 + f-2 : 0.000001 + f+3 : 0.000007 + f-3 : 0.000069 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.227015 + 1 C : -0.573235 + 2 N : 0.442919 + 3 C : -0.497849 + 4 C : -0.123426 + 5 C : -0.289232 + 6 N : 0.217551 + 7 C : -0.085788 + 8 N : 0.230342 + 9 H : -0.047783 + 10 O : 0.246318 + 11 O : 0.238202 + 12 C : 0.235729 + 13 C : 0.211676 + 14 H : -0.061618 + 15 H : -0.047413 + 16 H : -0.047603 + 17 H : -0.067363 + 18 H : -0.043196 + 19 H : -0.041394 + 20 H : -0.123849 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.723410 s : 2.723410 + pz : 1.234587 p : 3.457052 + px : 1.110500 + py : 1.111965 + dz2 : 0.050573 d : 0.544121 + dxz : 0.083748 + dyz : 0.071604 + dx2y2 : 0.177401 + dxy : 0.160795 + f0 : 0.004149 f : 0.045712 + f+1 : 0.003171 + f-1 : 0.003543 + f+2 : 0.005130 + f-2 : 0.005773 + f+3 : 0.017110 + f-3 : 0.006836 + g0 : 0.000123 g : 0.002690 + g+1 : 0.000290 + g-1 : 0.000286 + g+2 : 0.000296 + g-2 : 0.000300 + g+3 : 0.000085 + g-3 : 0.000273 + g+4 : 0.000512 + g-4 : 0.000526 + + 1 C s : 2.530592 s : 2.530592 + pz : 0.741745 p : 2.604434 + px : 0.971223 + py : 0.891467 + dz2 : 0.101266 d : 1.230856 + dxz : 0.220702 + dyz : 0.158017 + dx2y2 : 0.384862 + dxy : 0.366010 + f0 : 0.009839 f : 0.192668 + f+1 : 0.014893 + f-1 : 0.010371 + f+2 : 0.024625 + f-2 : 0.027374 + f+3 : 0.067956 + f-3 : 0.037612 + g0 : 0.000823 g : 0.014685 + g+1 : 0.002398 + g-1 : 0.001290 + g+2 : 0.001649 + g-2 : 0.001636 + g+3 : 0.000330 + g-3 : 0.001046 + g+4 : 0.003111 + g-4 : 0.002402 + + 2 N s : 2.669062 s : 2.669062 + pz : 1.214602 p : 3.416873 + px : 1.105335 + py : 1.096936 + dz2 : 0.040229 d : 0.429275 + dxz : 0.087091 + dyz : 0.023517 + dx2y2 : 0.153347 + dxy : 0.125091 + f0 : 0.003466 f : 0.039236 + f+1 : 0.003718 + f-1 : 0.003206 + f+2 : 0.002655 + f-2 : 0.006230 + f+3 : 0.012523 + f-3 : 0.007439 + g0 : 0.000136 g : 0.002635 + g+1 : 0.000386 + g-1 : 0.000163 + g+2 : 0.000389 + g-2 : 0.000306 + g+3 : 0.000066 + g-3 : 0.000302 + g+4 : 0.000580 + g-4 : 0.000307 + + 3 C s : 2.544444 s : 2.544444 + pz : 0.728362 p : 2.633404 + px : 0.896667 + py : 1.008375 + dz2 : 0.090839 d : 1.142466 + dxz : 0.117779 + dyz : 0.227789 + dx2y2 : 0.293795 + dxy : 0.412264 + f0 : 0.008914 f : 0.164541 + f+1 : 0.007238 + f-1 : 0.015221 + f+2 : 0.025741 + f-2 : 0.015525 + f+3 : 0.059540 + f-3 : 0.032361 + g0 : 0.000626 g : 0.012994 + g+1 : 0.000648 + g-1 : 0.002466 + g+2 : 0.001367 + g-2 : 0.001426 + g+3 : 0.000160 + g-3 : 0.001014 + g+4 : 0.002173 + g-4 : 0.003114 + + 4 C s : 2.520784 s : 2.520784 + pz : 0.886542 p : 2.754702 + px : 0.890839 + py : 0.977322 + dz2 : 0.074482 d : 0.738349 + dxz : 0.128933 + dyz : 0.088561 + dx2y2 : 0.235179 + dxy : 0.211195 + f0 : 0.007123 f : 0.103576 + f+1 : 0.009329 + f-1 : 0.005905 + f+2 : 0.020413 + f-2 : 0.006408 + f+3 : 0.030194 + f-3 : 0.024202 + g0 : 0.000317 g : 0.006014 + g+1 : 0.000848 + g-1 : 0.000429 + g+2 : 0.000771 + g-2 : 0.000472 + g+3 : 0.000465 + g-3 : 0.000273 + g+4 : 0.001083 + g-4 : 0.001356 + + 5 C s : 2.517287 s : 2.517287 + pz : 0.788486 p : 2.667510 + px : 0.915479 + py : 0.963545 + dz2 : 0.084676 d : 0.961592 + dxz : 0.180034 + dyz : 0.131876 + dx2y2 : 0.274268 + dxy : 0.290737 + f0 : 0.007821 f : 0.134670 + f+1 : 0.011646 + f-1 : 0.006857 + f+2 : 0.020350 + f-2 : 0.016970 + f+3 : 0.047660 + f-3 : 0.023366 + g0 : 0.000428 g : 0.008174 + g+1 : 0.001331 + g-1 : 0.000711 + g+2 : 0.000915 + g-2 : 0.000869 + g+3 : 0.000201 + g-3 : 0.000560 + g+4 : 0.001759 + g-4 : 0.001401 + + 6 N s : 2.694288 s : 2.694288 + pz : 1.169557 p : 3.400683 + px : 1.112648 + py : 1.118478 + dz2 : 0.050499 d : 0.626851 + dxz : 0.109526 + dyz : 0.098226 + dx2y2 : 0.185179 + dxy : 0.183421 + f0 : 0.003673 f : 0.057321 + f+1 : 0.003479 + f-1 : 0.004206 + f+2 : 0.009855 + f-2 : 0.006580 + f+3 : 0.008107 + f-3 : 0.021420 + g0 : 0.000148 g : 0.003306 + g+1 : 0.000444 + g-1 : 0.000374 + g+2 : 0.000386 + g-2 : 0.000327 + g+3 : 0.000201 + g-3 : 0.000164 + g+4 : 0.000792 + g-4 : 0.000469 + + 7 C s : 2.543584 s : 2.543584 + pz : 0.778890 p : 2.649610 + px : 0.968172 + py : 0.902548 + dz2 : 0.068530 d : 0.768487 + dxz : 0.047810 + dyz : 0.158935 + dx2y2 : 0.297042 + dxy : 0.196169 + f0 : 0.006122 f : 0.116814 + f+1 : 0.007829 + f-1 : 0.008905 + f+2 : 0.005992 + f-2 : 0.023877 + f+3 : 0.029753 + f-3 : 0.034334 + g0 : 0.000391 g : 0.007294 + g+1 : 0.000421 + g-1 : 0.001308 + g+2 : 0.000821 + g-2 : 0.000981 + g+3 : 0.000421 + g-3 : 0.000184 + g+4 : 0.001289 + g-4 : 0.001479 + + 8 N s : 2.878690 s : 2.878690 + pz : 1.048622 p : 3.481691 + px : 1.094687 + py : 1.338382 + dz2 : 0.034971 d : 0.359732 + dxz : 0.080017 + dyz : 0.026877 + dx2y2 : 0.101026 + dxy : 0.116841 + f0 : 0.002759 f : 0.046900 + f+1 : 0.003331 + f-1 : 0.002691 + f+2 : 0.002127 + f-2 : 0.009806 + f+3 : 0.014110 + f-3 : 0.012076 + g0 : 0.000136 g : 0.002645 + g+1 : 0.000397 + g-1 : 0.000139 + g+2 : 0.000162 + g-2 : 0.000308 + g+3 : 0.000192 + g-3 : 0.000169 + g+4 : 0.000574 + g-4 : 0.000567 + + 9 H s : 0.756553 s : 0.756553 + pz : 0.066627 p : 0.226982 + px : 0.110757 + py : 0.049598 + dz2 : 0.006331 d : 0.062613 + dxz : 0.021789 + dyz : 0.000806 + dx2y2 : 0.014582 + dxy : 0.019105 + f0 : 0.000186 f : 0.001635 + f+1 : 0.000276 + f-1 : 0.000031 + f+2 : 0.000328 + f-2 : 0.000044 + f+3 : 0.000322 + f-3 : 0.000449 + + 10 O s : 3.235036 s : 3.235036 + pz : 1.340965 p : 4.349060 + px : 1.476550 + py : 1.531545 + dz2 : 0.016693 d : 0.148669 + dxz : 0.032880 + dyz : 0.007130 + dx2y2 : 0.046409 + dxy : 0.045558 + f0 : 0.001715 f : 0.019039 + f+1 : 0.002413 + f-1 : 0.000763 + f+2 : 0.001575 + f-2 : 0.002030 + f+3 : 0.005687 + f-3 : 0.004855 + g0 : 0.000109 g : 0.001879 + g+1 : 0.000219 + g-1 : 0.000051 + g+2 : 0.000131 + g-2 : 0.000156 + g+3 : 0.000063 + g-3 : 0.000224 + g+4 : 0.000508 + g-4 : 0.000418 + + 11 O s : 3.236873 s : 3.236873 + pz : 1.329700 p : 4.351141 + px : 1.552409 + py : 1.469032 + dz2 : 0.017069 d : 0.153466 + dxz : 0.000968 + dyz : 0.035663 + dx2y2 : 0.050121 + dxy : 0.049646 + f0 : 0.001636 f : 0.018538 + f+1 : 0.000428 + f-1 : 0.002642 + f+2 : 0.002839 + f-2 : 0.000187 + f+3 : 0.006235 + f-3 : 0.004571 + g0 : 0.000093 g : 0.001780 + g+1 : 0.000004 + g-1 : 0.000245 + g+2 : 0.000200 + g-2 : 0.000074 + g+3 : 0.000028 + g-3 : 0.000201 + g+4 : 0.000388 + g-4 : 0.000548 + + 12 C s : 2.489994 s : 2.489994 + pz : 0.966635 p : 2.724369 + px : 0.931972 + py : 0.825762 + dz2 : 0.092731 d : 0.479513 + dxz : 0.029724 + dyz : 0.139357 + dx2y2 : 0.128770 + dxy : 0.088932 + f0 : 0.008229 f : 0.067892 + f+1 : 0.006603 + f-1 : 0.009147 + f+2 : 0.006751 + f-2 : 0.012055 + f+3 : 0.014628 + f-3 : 0.010478 + g0 : 0.000161 g : 0.002504 + g+1 : 0.000135 + g-1 : 0.000360 + g+2 : 0.000211 + g-2 : 0.000277 + g+3 : 0.000401 + g-3 : 0.000072 + g+4 : 0.000511 + g-4 : 0.000375 + + 13 C s : 2.487881 s : 2.487881 + pz : 0.965879 p : 2.729056 + px : 0.838680 + py : 0.924498 + dz2 : 0.083152 d : 0.499530 + dxz : 0.154443 + dyz : 0.032277 + dx2y2 : 0.122400 + dxy : 0.107258 + f0 : 0.006829 f : 0.069322 + f+1 : 0.010276 + f-1 : 0.007415 + f+2 : 0.005455 + f-2 : 0.012426 + f+3 : 0.012884 + f-3 : 0.014036 + g0 : 0.000128 g : 0.002535 + g+1 : 0.000324 + g-1 : 0.000193 + g+2 : 0.000254 + g-2 : 0.000280 + g+3 : 0.000026 + g-3 : 0.000370 + g+4 : 0.000457 + g-4 : 0.000504 + + 14 H s : 0.782978 s : 0.782978 + pz : 0.065248 p : 0.216794 + px : 0.113238 + py : 0.038307 + dz2 : 0.005638 d : 0.060174 + dxz : 0.019673 + dyz : 0.000536 + dx2y2 : 0.017083 + dxy : 0.017245 + f0 : 0.000205 f : 0.001672 + f+1 : 0.000218 + f-1 : 0.000029 + f+2 : 0.000351 + f-2 : 0.000038 + f+3 : 0.000398 + f-3 : 0.000434 + + 15 H s : 0.754713 s : 0.754713 + pz : 0.104513 p : 0.228444 + px : 0.062212 + py : 0.061720 + dz2 : 0.021015 d : 0.062628 + dxz : 0.016214 + dyz : 0.014952 + dx2y2 : 0.004852 + dxy : 0.005595 + f0 : 0.000492 f : 0.001628 + f+1 : 0.000382 + f-1 : 0.000208 + f+2 : 0.000222 + f-2 : 0.000255 + f+3 : 0.000039 + f-3 : 0.000029 + + 16 H s : 0.754701 s : 0.754701 + pz : 0.092379 p : 0.228615 + px : 0.071543 + py : 0.064693 + dz2 : 0.019700 d : 0.062659 + dxz : 0.014062 + dyz : 0.010023 + dx2y2 : 0.008933 + dxy : 0.009941 + f0 : 0.000354 f : 0.001629 + f+1 : 0.000360 + f-1 : 0.000092 + f+2 : 0.000301 + f-2 : 0.000296 + f+3 : 0.000134 + f-3 : 0.000092 + + 17 H s : 0.741951 s : 0.741951 + pz : 0.067111 p : 0.258852 + px : 0.081762 + py : 0.109980 + dz2 : 0.005969 d : 0.064901 + dxz : 0.002552 + dyz : 0.020277 + dx2y2 : 0.017587 + dxy : 0.018517 + f0 : 0.000203 f : 0.001658 + f+1 : 0.000043 + f-1 : 0.000241 + f+2 : 0.000238 + f-2 : 0.000144 + f+3 : 0.000418 + f-3 : 0.000370 + + 18 H s : 0.746554 s : 0.746554 + pz : 0.086597 p : 0.232086 + px : 0.072148 + py : 0.073341 + dz2 : 0.017915 d : 0.062920 + dxz : 0.008572 + dyz : 0.013439 + dx2y2 : 0.011983 + dxy : 0.011012 + f0 : 0.000256 f : 0.001637 + f+1 : 0.000105 + f-1 : 0.000360 + f+2 : 0.000293 + f-2 : 0.000282 + f+3 : 0.000125 + f-3 : 0.000216 + + 19 H s : 0.752740 s : 0.752740 + pz : 0.109637 p : 0.224995 + px : 0.059819 + py : 0.055539 + dz2 : 0.021104 d : 0.062048 + dxz : 0.017445 + dyz : 0.017191 + dx2y2 : 0.003314 + dxy : 0.002995 + f0 : 0.000527 f : 0.001611 + f+1 : 0.000313 + f-1 : 0.000416 + f+2 : 0.000175 + f-2 : 0.000155 + f+3 : 0.000006 + f-3 : 0.000020 + + 20 H s : 0.672025 s : 0.672025 + pz : 0.106720 p : 0.327753 + px : 0.060172 + py : 0.160861 + dz2 : 0.010130 d : 0.118868 + dxz : 0.000862 + dyz : 0.044628 + dx2y2 : 0.030266 + dxy : 0.032981 + f0 : 0.000746 f : 0.005203 + f+1 : 0.000086 + f-1 : 0.000675 + f+2 : 0.001256 + f-2 : 0.000085 + f+3 : 0.001287 + f-3 : 0.001068 + + + + ***************************** + * 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 7.2688 7.0000 -0.2688 3.2302 3.2302 -0.0000 + 1 C 5.4224 6.0000 0.5776 4.0342 4.0342 -0.0000 + 2 N 7.3642 7.0000 -0.3642 3.1601 3.1601 -0.0000 + 3 C 5.4952 6.0000 0.5048 3.9169 3.9169 -0.0000 + 4 C 6.0143 6.0000 -0.0143 3.4354 3.4354 0.0000 + 5 C 5.6875 6.0000 0.3125 3.8438 3.8438 0.0000 + 6 N 7.1606 7.0000 -0.1606 3.3577 3.3577 -0.0000 + 7 C 5.8710 6.0000 0.1290 4.0277 4.0277 -0.0000 + 8 N 7.4134 7.0000 -0.4134 2.9503 2.9503 -0.0000 + 9 H 0.8999 1.0000 0.1001 1.0059 1.0059 -0.0000 + 10 O 8.4689 8.0000 -0.4689 2.0739 2.0739 -0.0000 + 11 O 8.4878 8.0000 -0.4878 2.0913 2.0913 -0.0000 + 12 C 6.2157 6.0000 -0.2157 3.9261 3.9261 -0.0000 + 13 C 6.2668 6.0000 -0.2668 3.9505 3.9505 -0.0000 + 14 H 0.8753 1.0000 0.1247 1.0275 1.0275 0.0000 + 15 H 0.8583 1.0000 0.1417 0.9899 0.9899 0.0000 + 16 H 0.8587 1.0000 0.1413 0.9893 0.9893 0.0000 + 17 H 0.8828 1.0000 0.1172 1.0211 1.0211 -0.0000 + 18 H 0.8610 1.0000 0.1390 0.9931 0.9931 -0.0000 + 19 H 0.8573 1.0000 0.1427 0.9832 0.9832 -0.0000 + 20 H 0.7699 1.0000 0.2301 1.0296 1.0296 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0329 B( 0-N , 3-C ) : 1.0267 B( 0-N , 13-C ) : 1.0280 +B( 1-C , 2-N ) : 1.0940 B( 1-C , 10-O ) : 1.8865 B( 2-N , 5-C ) : 1.0565 +B( 2-N , 20-H ) : 0.9551 B( 3-C , 4-C ) : 1.0679 B( 3-C , 11-O ) : 1.8533 +B( 4-C , 5-C ) : 1.3546 B( 4-C , 6-N ) : 0.9849 B( 5-C , 8-N ) : 1.3337 +B( 6-N , 7-C ) : 1.3033 B( 6-N , 12-C ) : 1.0006 B( 7-C , 8-N ) : 1.5105 +B( 7-C , 14-H ) : 0.9946 B( 9-H , 12-C ) : 0.9783 B( 12-C , 18-H ) : 0.9524 +B( 12-C , 19-H ) : 0.9546 B( 13-C , 15-H ) : 0.9524 B( 13-C , 16-H ) : 0.9520 +B( 13-C , 17-H ) : 0.9775 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 18 min 59 sec + +Total time .... 1139.961 sec +Sum of individual times .... 1094.782 sec ( 96.0%) + +SCF preparation .... 0.413 sec ( 0.0%) +Fock matrix formation .... 1071.998 sec ( 94.0%) + Startup .... 0.141 sec ( 0.0% of F) + Split-RI-J .... 735.413 sec ( 68.6% of F) + XC integration .... 378.181 sec ( 35.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 26.880 sec ( 7.1% of XC) + Density eval. .... 154.565 sec ( 40.9% of XC) + XC-Functional eval. .... 2.603 sec ( 0.7% of XC) + XC-Potential eval. .... 192.603 sec ( 50.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.130 sec ( 0.1%) +Total Energy calculation .... 0.349 sec ( 0.0%) +Population analysis .... 0.589 sec ( 0.1%) +Orbital Transformation .... 2.104 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 10.856 sec ( 1.0%) +SOSCF solution .... 7.342 sec ( 0.6%) +Finished LeanSCF after 1140.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 494.8 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +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 ( 21 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0920, 0.4716, 0.0053) +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 ( 0.9 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (466.4 sec) + DFT XC-terms ... done (515.6 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 47 NV=1153 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.6 sec) + Recalculating density on grid ... done ( 12.1 sec) + Calculating the xc-kernel ... done ( 0.3 sec) + Building VXC[dS/dB_ij] ... done (111.3 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (1108.5 sec) + + +Property integrals calculated in 1108.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 638.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -641.457918053716 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +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 ... -0.091975 0.471613 0.005321 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 63 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 ... 1200 +Dimension of the CPSCF-problem ... 54191 +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 = 1.7107e-01 ( 21.8 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.3418e-03 ( 21.0 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.8347e-05 ( 28.1 sec 3/ 3 done) + +CP-SCF equations solved in 71.1 sec +Response densities calculated in 1.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 333.7 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 21 +Number of basis functions ... 1200 +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 ... -0.091975 0.471613 0.005321 + +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 ( 21 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 : -641.4579180537156162 Eh +Basis : AO + X Y Z +Electronic contribution: 0.777722048 -5.967162995 -0.634439397 +Nuclear contribution : -2.283941111 6.359720417 0.835660765 + ----------------------------------------- +Total Dipole Moment : -1.506219064 0.392557421 0.201221368 + ----------------------------------------- +Magnitude (a.u.) : 1.569486297 +Magnitude (Debye) : 3.989317130 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.047920 0.024213 0.016186 +Rotational constants in MHz : 1436.613221 725.902111 485.257205 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.551931 0.233215 0.020164 +x,y,z [Debye]: 3.944696 0.592786 0.051253 + + + +Dipole moment calculation done in 0.5 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 47.1 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) : + 329.347 -0.515 -4.360 + 0.978 336.830 3.956 + -4.775 4.059 285.534 + +Paramagnetic contribution to the shielding tensor (ppm): + -293.757 -37.374 11.129 + -48.423 -293.623 -5.996 + 8.967 -8.298 -153.685 + +Total shielding tensor (ppm): + 35.589 -37.889 6.769 + -47.445 43.206 -2.040 + 4.193 -4.239 131.849 + + + Diagonalized sT*s matrix: + + sDSO 333.438 333.500 284.772 iso= 317.237 + sPSO -336.558 -252.320 -152.188 iso= -247.022 + --------------- --------------- --------------- + Total -3.119 81.180 132.584 iso= 70.215 + + Orientation: + X 0.6956772 -0.7135340 0.0830811 + Y 0.7183526 0.6907337 -0.0828041 + Z 0.0016966 0.1172864 0.9930967 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.788 1.270 -4.137 + -4.101 257.347 3.443 + -4.919 2.875 221.352 + +Paramagnetic contribution to the shielding tensor (ppm): + -221.424 -50.648 2.612 + -38.625 -289.843 -7.171 + 3.600 -6.269 -153.145 + +Total shielding tensor (ppm): + 44.365 -49.378 -1.525 + -42.726 -32.497 -3.728 + -1.319 -3.394 68.207 + + + Diagonalized sT*s matrix: + + sDSO 259.398 264.422 220.667 iso= 248.162 + sPSO -305.733 -206.343 -152.336 iso= -221.471 + --------------- --------------- --------------- + Total -46.335 58.079 68.331 iso= 26.692 + + Orientation: + X -0.6406156 0.7639733 -0.0771787 + Y -0.7677323 -0.6354184 0.0826472 + Z -0.0140995 -0.1121976 -0.9935859 + + -------------- + Nucleus 2N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 341.919 -2.240 -2.982 + -3.668 328.058 1.750 + -3.477 1.907 313.230 + +Paramagnetic contribution to the shielding tensor (ppm): + -211.051 35.052 6.635 + 32.160 -260.995 -10.689 + 6.001 -11.553 -173.214 + +Total shielding tensor (ppm): + 130.868 32.812 3.653 + 28.492 67.063 -8.939 + 2.524 -9.646 140.017 + + + Diagonalized sT*s matrix: + + sDSO 332.600 313.700 336.907 iso= 327.736 + sPSO -278.971 -172.739 -193.550 iso= -215.087 + --------------- --------------- --------------- + Total 53.630 140.961 143.357 iso= 112.649 + + Orientation: + X 0.3807802 0.2764239 0.8823810 + Y -0.9177452 -0.0035512 0.3971537 + Z -0.1129163 0.9610292 -0.2523345 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.246 2.437 -2.862 + 0.648 266.430 3.107 + -3.598 2.176 224.172 + +Paramagnetic contribution to the shielding tensor (ppm): + -318.940 1.729 17.325 + 10.747 -217.765 -6.046 + 18.580 -4.523 -147.351 + +Total shielding tensor (ppm): + -62.694 4.166 14.463 + 11.396 48.665 -2.939 + 14.982 -2.347 76.821 + + + Diagonalized sT*s matrix: + + sDSO 266.030 257.148 223.669 iso= 248.949 + sPSO -222.198 -316.658 -145.200 iso= -228.019 + --------------- --------------- --------------- + Total 43.832 -59.510 78.469 iso= 20.931 + + Orientation: + X -0.1389697 0.9849164 0.1030881 + Y 0.9873475 0.1458309 -0.0622757 + Z 0.0763698 -0.0931293 0.9927208 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.839 2.285 -2.081 + 4.174 263.876 1.962 + -3.555 1.087 242.458 + +Paramagnetic contribution to the shielding tensor (ppm): + -239.550 -5.282 11.800 + -6.057 -222.158 -8.644 + 11.074 -6.853 -113.595 + +Total shielding tensor (ppm): + 28.289 -2.997 9.719 + -1.883 41.717 -6.682 + 7.519 -5.765 128.863 + + + Diagonalized sT*s matrix: + + sDSO 268.824 263.317 242.031 iso= 258.057 + sPSO -241.521 -221.806 -111.976 iso= -191.768 + --------------- --------------- --------------- + Total 27.303 41.511 130.055 iso= 66.290 + + Orientation: + X 0.9894816 -0.1213681 0.0787149 + Y 0.1269393 0.9894294 -0.0701138 + Z -0.0693732 0.0793683 0.9944285 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.859 -0.747 -2.737 + -2.505 255.921 1.701 + -2.851 1.045 239.693 + +Paramagnetic contribution to the shielding tensor (ppm): + -296.659 27.405 17.598 + 1.881 -247.106 -9.594 + 14.069 -10.669 -136.935 + +Total shielding tensor (ppm): + -27.799 26.658 14.861 + -0.624 8.815 -7.893 + 11.218 -9.625 102.758 + + + Diagonalized sT*s matrix: + + sDSO 260.745 264.387 239.342 iso= 254.825 + sPSO -257.165 -288.806 -134.728 iso= -226.900 + --------------- --------------- --------------- + Total 3.580 -24.419 104.614 iso= 27.925 + + Orientation: + X 0.7054933 -0.7042112 0.0797861 + Y 0.7086978 0.7018104 -0.0721772 + Z -0.0051667 0.1074648 0.9941955 + + -------------- + Nucleus 6N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 328.927 -3.434 -2.531 + 3.861 335.630 2.745 + -4.276 6.128 307.571 + +Paramagnetic contribution to the shielding tensor (ppm): + -295.643 58.744 21.025 + 61.339 -307.407 -21.928 + 19.982 -20.788 -151.053 + +Total shielding tensor (ppm): + 33.284 55.309 18.494 + 65.201 28.223 -19.183 + 15.706 -14.660 156.518 + + + Diagonalized sT*s matrix: + + sDSO 333.661 331.787 306.680 iso= 324.043 + sPSO -365.313 -241.613 -147.177 iso= -251.367 + --------------- --------------- --------------- + Total -31.652 90.174 159.503 iso= 72.675 + + Orientation: + X -0.6253991 0.7763178 0.0787821 + Y 0.7731880 0.6301335 -0.0714983 + Z 0.1051486 -0.0161984 0.9943246 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 260.796 -2.962 -1.710 + 2.086 270.349 1.235 + -1.113 1.452 248.444 + +Paramagnetic contribution to the shielding tensor (ppm): + -277.733 -27.834 9.350 + -17.800 -232.185 -5.143 + 11.744 -6.072 -158.636 + +Total shielding tensor (ppm): + -16.937 -30.796 7.640 + -15.714 38.164 -3.909 + 10.630 -4.621 89.808 + + + Diagonalized sT*s matrix: + + sDSO 260.936 270.308 248.345 iso= 259.863 + sPSO -279.383 -232.204 -156.967 iso= -222.852 + --------------- --------------- --------------- + Total -18.447 38.104 91.378 iso= 37.012 + + Orientation: + X 0.9933070 -0.0030206 0.1154649 + Y 0.0187301 0.9906394 -0.1352135 + Z -0.1139756 0.1364712 0.9840656 + + -------------- + Nucleus 8N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 351.526 -3.843 -1.370 + -8.641 325.150 -0.475 + -1.688 -0.443 338.986 + +Paramagnetic contribution to the shielding tensor (ppm): + -528.063 11.642 37.909 + 33.952 -372.682 -24.282 + 40.147 -24.129 -132.042 + +Total shielding tensor (ppm): + -176.537 7.799 36.539 + 25.311 -47.533 -24.757 + 38.460 -24.571 206.944 + + + Diagonalized sT*s matrix: + + sDSO 324.099 352.673 338.890 iso= 338.554 + sPSO -371.203 -535.262 -126.322 iso= -344.262 + --------------- --------------- --------------- + Total -47.104 -182.589 212.568 iso= -5.708 + + Orientation: + X 0.1101050 0.9887877 0.1008751 + Y 0.9905253 -0.1007812 -0.0932890 + Z 0.0820767 -0.1101910 0.9905157 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 39.841 -5.858 0.660 + -2.153 23.299 0.500 + 1.828 0.181 16.353 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.821 4.783 -0.213 + -0.766 4.570 -0.003 + -1.097 0.299 6.729 + +Total shielding tensor (ppm): + 32.019 -1.075 0.447 + -2.918 27.869 0.498 + 0.731 0.480 23.082 + + + Diagonalized sT*s matrix: + + sDSO 16.262 22.775 40.456 iso= 26.498 + sPSO 6.697 4.401 -7.620 iso= 1.159 + --------------- --------------- --------------- + Total 22.958 27.176 32.836 iso= 27.657 + + Orientation: + X -0.0890223 0.3455524 -0.9341673 + Y -0.1371302 0.9247077 0.3551212 + Z 0.9865447 0.1597162 -0.0349339 + + -------------- + Nucleus 10O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 420.265 -11.529 -5.598 + -12.498 401.060 3.464 + -5.412 3.326 374.522 + +Paramagnetic contribution to the shielding tensor (ppm): + -605.582 52.032 53.950 + 32.881 -506.459 -35.545 + 50.008 -37.590 -101.119 + +Total shielding tensor (ppm): + -185.317 40.503 48.352 + 20.384 -105.399 -32.081 + 44.596 -34.264 273.403 + + + Diagonalized sT*s matrix: + + sDSO 395.469 426.655 373.723 iso= 398.616 + sPSO -491.402 -628.363 -93.394 iso= -404.386 + --------------- --------------- --------------- + Total -95.933 -201.709 280.329 iso= -5.771 + + Orientation: + X 0.3731400 -0.9241942 0.0814351 + Y 0.9269017 0.3675423 -0.0759331 + Z 0.0402461 0.1038160 0.9937819 + + -------------- + Nucleus 11O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 399.848 -0.607 -0.224 + 1.087 424.971 2.433 + -1.103 1.413 392.244 + +Paramagnetic contribution to the shielding tensor (ppm): + -536.991 60.285 53.137 + 31.484 -758.591 -49.207 + 49.813 -55.768 -62.645 + +Total shielding tensor (ppm): + -137.143 59.677 52.914 + 32.571 -333.620 -46.774 + 48.711 -54.355 329.599 + + + Diagonalized sT*s matrix: + + sDSO 401.052 392.886 423.125 iso= 405.688 + sPSO -531.184 -74.835 -752.209 iso= -452.742 + --------------- --------------- --------------- + Total -130.132 318.051 -329.084 iso= -47.055 + + Orientation: + X -0.9747157 0.0555332 0.2164378 + Y -0.2104043 0.0980028 -0.9726898 + Z 0.0752281 0.9936355 0.0838405 + + -------------- + Nucleus 12C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.627 -9.709 -2.312 + -7.078 251.794 3.139 + -2.989 4.197 232.648 + +Paramagnetic contribution to the shielding tensor (ppm): + -114.195 -12.862 -0.685 + -13.595 -87.762 1.549 + 1.078 4.029 -102.309 + +Total shielding tensor (ppm): + 134.431 -22.572 -2.997 + -20.673 164.032 4.688 + -1.911 8.226 130.339 + + + Diagonalized sT*s matrix: + + sDSO 242.284 232.047 258.736 iso= 244.356 + sPSO -119.363 -102.619 -82.284 iso= -101.422 + --------------- --------------- --------------- + Total 122.922 129.428 176.452 iso= 142.934 + + Orientation: + X 0.8706949 -0.1838467 -0.4561696 + Y 0.4737154 0.0641266 0.8783402 + Z -0.1322273 -0.9808609 0.1429258 + + -------------- + Nucleus 13C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 253.634 4.860 -1.843 + 14.654 252.734 0.171 + -1.029 1.021 231.982 + +Paramagnetic contribution to the shielding tensor (ppm): + -95.346 16.503 3.284 + 7.174 -114.009 -3.505 + 2.832 -4.276 -75.589 + +Total shielding tensor (ppm): + 158.288 21.363 1.441 + 21.828 138.724 -3.335 + 1.803 -3.256 156.392 + + + Diagonalized sT*s matrix: + + sDSO 244.255 231.802 262.292 iso= 246.116 + sPSO -119.873 -75.005 -90.067 iso= -94.981 + --------------- --------------- --------------- + Total 124.383 156.797 172.225 iso= 151.135 + + Orientation: + X -0.5368842 0.0847509 -0.8393883 + Y 0.8359884 -0.0803909 -0.5428265 + Z 0.1134842 0.9931539 0.0276901 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 43.549 1.382 -2.558 + 4.665 26.600 -0.573 + -2.192 0.260 19.077 + +Paramagnetic contribution to the shielding tensor (ppm): + -18.078 0.060 2.210 + -4.036 -0.284 1.040 + 1.946 0.237 1.343 + +Total shielding tensor (ppm): + 25.470 1.442 -0.347 + 0.629 26.316 0.468 + -0.247 0.496 20.420 + + + Diagonalized sT*s matrix: + + sDSO 18.907 36.056 34.263 iso= 29.742 + sPSO 1.445 -11.222 -7.243 iso= -5.673 + --------------- --------------- --------------- + Total 20.351 24.835 27.020 iso= 24.069 + + Orientation: + X 0.0783322 -0.8354738 -0.5439187 + Y -0.0924238 0.5371594 -0.8384018 + Z 0.9926338 0.1159449 -0.0351408 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.272 3.781 -8.458 + 1.710 21.910 -0.469 + -10.242 -0.203 29.851 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.230 -2.589 4.452 + 0.361 4.126 -0.328 + 4.777 -0.080 0.541 + +Total shielding tensor (ppm): + 29.042 1.192 -4.006 + 2.071 26.036 -0.797 + -5.465 -0.283 30.392 + + + Diagonalized sT*s matrix: + + sDSO 19.575 22.881 39.577 iso= 27.344 + sPSO 4.820 3.443 -4.826 iso= 1.146 + --------------- --------------- --------------- + Total 24.395 26.324 34.750 iso= 28.490 + + Orientation: + X 0.6813085 -0.3003621 -0.6675337 + Y -0.5255738 -0.8354727 -0.1604915 + Z 0.5095006 -0.4601825 0.7270772 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.960 2.396 8.071 + 0.150 22.160 -0.630 + 9.533 -1.201 26.058 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.023 -1.870 -4.037 + 1.156 3.847 0.558 + -3.920 0.745 2.403 + +Total shielding tensor (ppm): + 30.937 0.526 4.034 + 1.306 26.007 -0.072 + 5.613 -0.457 28.461 + + + Diagonalized sT*s matrix: + + sDSO 19.662 22.948 39.567 iso= 27.393 + sPSO 4.694 3.388 -4.854 iso= 1.076 + --------------- --------------- --------------- + Total 24.356 26.336 34.713 iso= 28.468 + + Orientation: + X -0.5598070 0.2159206 0.7999965 + Y 0.4299617 0.9010022 0.0576885 + Z 0.7083425 -0.3762623 0.5972249 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.007 0.129 -0.372 + 4.050 39.058 0.909 + -0.216 1.276 23.305 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.108 0.317 -0.269 + -4.937 -9.018 -0.139 + -0.520 -0.619 -2.256 + +Total shielding tensor (ppm): + 28.116 0.446 -0.641 + -0.887 30.040 0.770 + -0.736 0.657 21.050 + + + Diagonalized sT*s matrix: + + sDSO 23.188 28.909 38.273 iso= 30.124 + sPSO -2.257 -0.769 -8.139 iso= -3.722 + --------------- --------------- --------------- + Total 20.931 28.140 30.134 iso= 26.402 + + Orientation: + X 0.0928673 -0.9844481 0.1491225 + Y -0.0753666 -0.1562902 -0.9848316 + Z 0.9928220 0.0802198 -0.0887087 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.027 1.236 -1.589 + -2.580 35.926 -6.240 + 0.703 -6.684 28.025 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.694 -2.376 0.724 + 3.172 -5.574 3.048 + -1.866 2.969 -5.069 + +Total shielding tensor (ppm): + 26.720 -1.140 -0.865 + 0.592 30.351 -3.192 + -1.163 -3.715 22.956 + + + Diagonalized sT*s matrix: + + sDSO 24.484 25.289 39.204 iso= 29.659 + sPSO -3.093 1.634 -7.490 iso= -2.983 + --------------- --------------- --------------- + Total 21.390 26.923 31.715 iso= 26.676 + + Orientation: + X 0.1946992 0.9801049 0.0385574 + Y 0.3501757 -0.1061746 0.9306470 + Z 0.9162255 -0.1676944 -0.3638810 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 21.986 -1.672 -0.320 + -3.327 28.411 7.641 + -5.396 9.291 34.627 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.662 0.325 -0.677 + 2.643 -0.274 -3.406 + 4.547 -4.035 -6.000 + +Total shielding tensor (ppm): + 25.648 -1.347 -0.997 + -0.684 28.136 4.235 + -0.849 5.257 28.627 + + + Diagonalized sT*s matrix: + + sDSO 22.927 21.278 40.818 iso= 28.341 + sPSO 0.698 4.133 -7.443 iso= -0.871 + --------------- --------------- --------------- + Total 23.625 25.411 33.375 iso= 27.470 + + Orientation: + X 0.0574471 0.9838209 -0.1696949 + Y 0.7228827 0.0762443 0.6867514 + Z -0.6885786 0.1621213 0.7068070 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.519 -2.004 -0.729 + -3.087 44.486 2.149 + -0.783 2.031 23.873 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.159 2.444 0.229 + 2.618 -15.804 -1.306 + 0.178 -1.217 -5.055 + +Total shielding tensor (ppm): + 24.360 0.439 -0.500 + -0.470 28.681 0.843 + -0.605 0.814 18.818 + + + Diagonalized sT*s matrix: + + sDSO 23.620 29.457 44.800 iso= 32.626 + sPSO -4.924 -5.045 -16.049 iso= -8.673 + --------------- --------------- --------------- + Total 18.696 24.412 28.751 iso= 23.953 + + Orientation: + X 0.0961668 -0.9951079 0.0226329 + Y -0.0815619 -0.0305399 -0.9962003 + Z 0.9920179 0.0939554 -0.0840998 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 N 70.215 93.554 + 1 C 26.692 62.460 + 2 N 112.649 46.062 + 3 C 20.931 86.308 + 4 C 66.290 95.648 + 5 C 27.925 115.033 + 6 N 72.675 130.242 + 7 C 37.012 81.549 + 8 N -5.708 327.414 + 9 H 27.657 7.769 + 10 O -5.771 429.150 + 11 O -47.055 -423.043 + 12 C 142.934 50.277 + 13 C 151.135 31.636 + 14 H 24.069 4.427 + 15 H 28.490 9.391 + 16 H 28.468 9.367 + 17 H 26.402 5.598 + 18 H 26.676 7.558 + 19 H 27.470 8.857 + 20 H 23.953 7.197 + + +NMR shielding tensor and spin rotation calculation done in 47.2 sec + +Maximum memory used throughout the entire PROP-calculation: 288.5 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_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 ... 2401.219 sec (= 40.020 min) +Startup calculation ... 13.749 sec (= 0.229 min) 0.6 % +SCF iterations ... 1152.541 sec (= 19.209 min) 48.0 % +Property integrals ... 1109.201 sec (= 18.487 min) 46.2 % +SCF Response ... 75.850 sec (= 1.264 min) 3.2 % +Property calculations ... 49.879 sec (= 0.831 min) 2.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 40 minutes 1 seconds 641 msec diff --git a/Kaffee/paraxanthine/orca_opt.out b/Kaffee/paraxanthine/orca_opt.out new file mode 100644 index 0000000..fa6cd07 --- /dev/null +++ b/Kaffee/paraxanthine/orca_opt.out @@ -0,0 +1,11037 @@ + + ***************** + * 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 11:36:11 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 26921 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/paraxanthine + *********************************** + + + +*************************************** +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 .... 63 + +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 .... 105 + + ----------------------------------------------------------------- + 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(O 10,C 1) 1.2235 1.031616 + 12. B(O 11,C 3) 1.2221 1.036862 + 13. B(C 12,H 9) 1.0781 0.376229 + 14. B(C 12,N 6) 1.3889 0.561867 + 15. B(C 13,N 0) 1.4826 0.398263 + 16. B(H 14,C 7) 1.0944 0.354323 + 17. B(H 15,C 13) 1.0988 0.348652 + 18. B(H 16,C 13) 1.0987 0.348763 + 19. B(H 17,C 13) 1.0985 0.349069 + 20. B(H 18,C 12) 1.1757 0.262846 + 21. B(H 19,C 12) 1.1312 0.309504 + 22. B(H 20,N 2) 1.0300 0.402056 + 23. A(C 1,N 0,C 3) 121.8642 0.385312 + 24. A(C 3,N 0,C 13) 119.0795 0.376347 + 25. A(C 1,N 0,C 13) 117.5597 0.375454 + 26. A(N 0,C 1,N 2) 120.0932 0.385109 + 27. A(N 0,C 1,O 10) 120.0642 0.444312 + 28. A(N 2,C 1,O 10) 119.6768 0.445176 + 29. A(C 1,N 2,C 5) 115.4596 0.393086 + 30. A(C 5,N 2,H 20) 122.2702 0.343091 + 31. A(C 1,N 2,H 20) 122.2702 0.337027 + 32. A(C 4,C 3,O 11) 126.1818 0.454552 + 33. A(N 0,C 3,C 4) 113.8560 0.393502 + 34. A(N 0,C 3,O 11) 119.9556 0.445830 + 35. A(C 3,C 4,N 6) 131.2808 0.401301 + 36. A(C 3,C 4,C 5) 123.2739 0.414901 + 37. A(C 5,C 4,N 6) 105.4453 0.415273 + 38. A(N 2,C 5,C 4) 122.5591 0.414679 + 39. A(C 4,C 5,N 8) 109.5687 0.420764 + 40. A(N 2,C 5,N 8) 127.7964 0.406341 + 41. A(C 7,N 6,C 12) 123.2854 0.413829 + 42. A(C 4,N 6,C 12) 128.5435 0.407581 + 43. A(C 4,N 6,C 7) 108.1341 0.407790 + 44. A(N 6,C 7,N 8) 109.4483 0.422048 + 45. A(N 8,C 7,H 14) 124.0932 0.350487 + 46. A(N 6,C 7,H 14) 126.4579 0.344201 + 47. A(C 5,N 8,C 7) 107.4023 0.421139 + 48. A(N 6,C 12,H 18) 110.9315 0.327365 + 49. A(N 6,C 12,H 9) 117.0721 0.347520 + 50. A(H 18,C 12,H 19) 100.7287 0.270626 + 51. A(H 9,C 12,H 19) 107.7018 0.285983 + 52. A(N 6,C 12,H 19) 113.9779 0.336346 + 53. A(H 9,C 12,H 18) 104.8249 0.278831 + 54. A(H 16,C 13,H 17) 108.6108 0.287977 + 55. A(H 15,C 13,H 17) 108.0237 0.287963 + 56. A(N 0,C 13,H 17) 110.1960 0.324126 + 57. A(H 15,C 13,H 16) 108.5054 0.287923 + 58. A(N 0,C 13,H 16) 111.1524 0.324079 + 59. A(N 0,C 13,H 15) 110.2699 0.324062 + 60. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 + 61. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 + 62. D(O 10,C 1,N 0,C 13) 0.3199 0.016390 + 63. D(N 2,C 1,N 0,C 13) -174.9850 0.016390 + 64. D(H 20,N 2,C 1,N 0) 160.4893 0.016749 + 65. D(H 20,N 2,C 1,O 10) -14.8338 0.016749 + 66. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 + 67. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 + 68. D(O 11,C 3,N 0,C 13) 5.8477 0.016852 + 69. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 + 70. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 + 71. D(C 4,C 3,N 0,C 13) -175.0314 0.016852 + 72. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 + 73. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 + 74. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 + 75. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 + 76. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 + 77. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 + 78. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 + 79. D(N 8,C 5,N 2,H 20) 8.5334 0.020844 + 80. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 + 81. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 + 82. D(C 4,C 5,N 2,H 20) -167.9610 0.020844 + 83. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 + 84. D(C 12,N 6,C 4,C 5) 178.1918 0.021195 + 85. D(C 12,N 6,C 4,C 3) -1.7246 0.021195 + 86. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 + 87. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 + 88. D(H 14,C 7,N 6,C 4) 179.9648 0.025377 + 89. D(N 8,C 7,N 6,C 12) -178.2760 0.025377 + 90. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 + 91. D(H 14,C 7,N 6,C 12) 2.0071 0.025377 + 92. D(C 5,N 8,C 7,H 14) 179.8515 0.028935 + 93. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 + 94. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 + 95. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 + 96. D(H 19,C 12,N 6,C 4) -69.2627 0.027401 + 97. D(H 18,C 12,N 6,C 7) -138.8985 0.027401 + 98. D(H 18,C 12,N 6,C 4) 43.5833 0.027401 + 99. D(H 9,C 12,N 6,C 7) -18.6900 0.027401 + 100. D(H 9,C 12,N 6,C 4) 163.7918 0.027401 + 101. D(H 17,C 13,N 0,C 1) 159.0509 0.013545 + 102. D(H 16,C 13,N 0,C 3) 85.8242 0.013545 + 103. D(H 16,C 13,N 0,C 1) -80.4890 0.013545 + 104. D(H 15,C 13,N 0,C 3) -153.7990 0.013545 + 105. D(H 15,C 13,N 0,C 1) 39.8878 0.013545 + ----------------------------------------------------------------- + +Number of atoms .... 21 +Number of degrees of freedom .... 105 + + + ************************************************************* + * 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 -3.897300 1.934400 0.369500 + O 2.813600 -1.255800 -0.169300 + O 0.284900 2.574400 0.159100 + C -2.828696 1.909651 0.509904 + C 2.830100 1.500400 -0.196800 + H -3.927100 -0.678700 0.376200 + H 3.595900 1.033300 -0.831400 + H 3.224900 1.579100 0.825500 + H 2.643100 2.513000 -0.579300 + 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 -7.364830 3.655486 0.698254 + 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 C 6.0000 0 12.011 5.348114 2.835345 -0.371898 + 14 H 1.0000 0 1.008 -7.421144 -1.282557 0.710915 + 15 H 1.0000 0 1.008 6.795266 1.952654 -1.571118 + 16 H 1.0000 0 1.008 6.094178 2.984067 1.559969 + 17 H 1.0000 0 1.008 4.994735 4.748882 -1.094718 + 18 H 1.0000 0 1.008 -4.558586 5.192589 -0.381158 + 19 H 1.0000 0 1.008 -4.921225 4.463722 2.876352 + 20 H 1.0000 0 1.008 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 7 5 4 2.110494323612 153.70611705 14.93050725 + O 2 1 3 1.223498348998 120.06417376 175.30490446 + O 4 1 2 1.222117625272 119.95556043 171.54853194 + C 10 7 5 1.078073002339 35.87277406 330.47249261 + C 1 2 3 1.482579842707 117.55972723 185.01498923 + H 8 7 5 1.094402599595 126.45793862 179.96476547 + H 14 1 2 1.098794434824 110.26987206 39.88780691 + H 14 1 2 1.098707431485 111.15240057 279.51098611 + H 14 1 2 1.098468939024 110.19604906 159.05085428 + H 13 10 7 1.175695553539 104.82489660 123.38785139 + H 13 10 7 1.131215543681 107.70184916 230.04342500 + 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 7 5 4 3.988256278823 153.70611705 14.93050725 + O 2 1 3 2.312076804910 120.06417376 175.30490446 + O 4 1 2 2.309467615202 119.95556043 171.54853194 + C 10 7 5 2.037262726795 35.87277406 330.47249261 + C 1 2 3 2.801669874388 117.55972723 185.01498923 + H 8 7 5 2.068121193486 126.45793862 179.96476547 + H 14 1 2 2.076420559294 110.26987206 39.88780691 + H 14 1 2 2.076256146810 111.15240057 279.51098611 + H 14 1 2 2.075805461374 110.19604906 159.05085428 + H 13 10 7 2.221742613058 104.82489660 123.38785139 + H 13 10 7 2.137687575992 107.70184916 230.04342500 + 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4551 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11675 + la=0 lb=0: 1335 shell pairs + la=1 lb=0: 1642 shell pairs + la=1 lb=1: 529 shell pairs + la=2 lb=0: 590 shell pairs + la=2 lb=1: 379 shell pairs + la=2 lb=2: 76 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.21 + MB left = 4086.79 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 797.742375558060 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.597e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103958 +Total number of batches ... 1634 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4950 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 43.6 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 725 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 222 + Nuclear Repulsion ENuc .... 797.7423755581 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.3 sec) +Making the grid ... done ( 0.3 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 93.998276963 + EX = -80.593419249 + EC = -3.178242120 + EX+EC = -83.771661369 +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 ( 0.9 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 1.0 sec +Maximum memory used throughout the entire GUESS-calculation: 15.5 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.5344217976175969 0.00e+00 4.76e-03 1.55e-01 2.63e-01 0.700 1.6 + 2 -639.7044791609162075 -1.70e-01 2.39e-03 7.57e-02 6.81e-02 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -639.7453120888608282 -4.08e-02 7.72e-04 1.54e-02 3.36e-02 0.700 1.4 + 4 -639.7793098407764774 -3.40e-02 1.27e-03 2.66e-02 3.43e-02 0.000 1.4 + 5 -639.8602996648926364 -8.10e-02 3.79e-04 8.75e-03 1.11e-02 0.000 1.4 + 6 -639.8612959485262763 -9.96e-04 1.55e-04 4.66e-03 4.26e-03 0.000 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -639.8614198160464639 -1.24e-04 6.07e-05 1.58e-03 1.67e-03 1.3 + *** Restarting incremental Fock matrix formation *** + 8 -639.8614373281711778 -1.75e-05 5.25e-05 1.09e-03 2.26e-04 1.6 + 9 -639.8614357791568636 1.55e-06 2.60e-05 8.96e-04 3.40e-04 1.3 + 10 -639.8614392629365284 -3.48e-06 2.70e-05 7.56e-04 1.85e-04 1.2 + 11 -639.8614382231419313 1.04e-06 1.49e-05 5.43e-04 1.63e-04 1.2 + 12 -639.8614400937017308 -1.87e-06 1.18e-05 2.76e-04 4.33e-05 1.2 + 13 -639.8614399623718327 1.31e-07 7.00e-06 2.15e-04 5.80e-05 1.2 + 14 -639.8614401911468121 -2.29e-07 5.64e-06 1.68e-04 2.93e-05 1.2 + 15 -639.8614401325523886 5.86e-08 3.64e-06 9.30e-05 3.35e-05 1.2 + 16 -639.8614402208784213 -8.83e-08 1.49e-06 4.41e-05 8.12e-06 1.2 + 17 -639.8614402118255384 9.05e-09 1.02e-06 3.27e-05 1.86e-05 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.86144021921905 Eh -17411.51497 eV + +Components: +Nuclear Repulsion : 797.74237555805985 Eh 21707.67364 eV +Electronic Energy : -1437.60381577727867 Eh -39119.18861 eV +One Electron Energy: -2453.70622098160857 Eh -66768.74073 eV +Two Electron Energy: 1016.10240520432978 Eh 27649.55212 eV + +Virial components: +Potential Energy : -1273.21861419390575 Eh -34646.03986 eV +Kinetic Energy : 633.35717397468670 Eh 17234.52489 eV +Virial Ratio : 2.01026950749403 + +DFT components: +N(Alpha) : 47.000015104253 electrons +N(Beta) : 47.000015104253 electrons +N(Total) : 94.000030208506 electrons +E(X) : -81.668257982626 Eh +E(C) : -3.198429133500 Eh +E(XC) : -84.866687116126 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.0529e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2721e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0237e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6693e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8567e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.3227e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.737122 -509.8630 + 1 2.0000 -18.735590 -509.8213 + 2 2.0000 -14.083985 -383.2447 + 3 2.0000 -14.058829 -382.5602 + 4 2.0000 -14.056002 -382.4833 + 5 2.0000 -13.996601 -380.8669 + 6 2.0000 -10.035037 -273.0672 + 7 2.0000 -10.008661 -272.3495 + 8 2.0000 -9.978750 -271.5356 + 9 2.0000 -9.976031 -271.4616 + 10 2.0000 -9.955261 -270.8964 + 11 2.0000 -9.946755 -270.6650 + 12 2.0000 -9.934465 -270.3305 + 13 2.0000 -0.965754 -26.2795 + 14 2.0000 -0.946685 -25.7606 + 15 2.0000 -0.938223 -25.5303 + 16 2.0000 -0.864419 -23.5220 + 17 2.0000 -0.835194 -22.7268 + 18 2.0000 -0.808732 -22.0067 + 19 2.0000 -0.710241 -19.3267 + 20 2.0000 -0.652583 -17.7577 + 21 2.0000 -0.648112 -17.6360 + 22 2.0000 -0.588054 -16.0018 + 23 2.0000 -0.569435 -15.4951 + 24 2.0000 -0.562602 -15.3092 + 25 2.0000 -0.520569 -14.1654 + 26 2.0000 -0.502659 -13.6780 + 27 2.0000 -0.474164 -12.9027 + 28 2.0000 -0.444960 -12.1080 + 29 2.0000 -0.436311 -11.8726 + 30 2.0000 -0.421166 -11.4605 + 31 2.0000 -0.418458 -11.3868 + 32 2.0000 -0.409858 -11.1528 + 33 2.0000 -0.378321 -10.2946 + 34 2.0000 -0.375180 -10.2092 + 35 2.0000 -0.373254 -10.1568 + 36 2.0000 -0.365622 -9.9491 + 37 2.0000 -0.353934 -9.6310 + 38 2.0000 -0.345424 -9.3995 + 39 2.0000 -0.343986 -9.3603 + 40 2.0000 -0.289149 -7.8681 + 41 2.0000 -0.250092 -6.8054 + 42 2.0000 -0.245433 -6.6786 + 43 2.0000 -0.239448 -6.5157 + 44 2.0000 -0.230707 -6.2779 + 45 2.0000 -0.214861 -5.8467 + 46 2.0000 -0.200927 -5.4675 + 47 0.0000 -0.071116 -1.9352 + 48 0.0000 -0.026914 -0.7324 + 49 0.0000 -0.011224 -0.3054 + 50 0.0000 0.031135 0.8472 + 51 0.0000 0.036016 0.9801 + 52 0.0000 0.047360 1.2887 + 53 0.0000 0.060931 1.6580 + 54 0.0000 0.068093 1.8529 + 55 0.0000 0.077438 2.1072 + 56 0.0000 0.088952 2.4205 + 57 0.0000 0.095689 2.6038 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.336585 + 1 C : 0.204049 + 2 N : -0.134771 + 3 C : 0.166347 + 4 C : -0.020951 + 5 C : 0.065647 + 6 N : -0.188121 + 7 C : 0.132957 + 8 N : -0.182482 + 9 H : 0.043547 + 10 O : -0.202525 + 11 O : -0.187996 + 12 C : 0.041674 + 13 C : 0.104435 + 14 H : 0.045961 + 15 H : 0.054516 + 16 H : 0.050469 + 17 H : 0.055317 + 18 H : 0.071955 + 19 H : 0.059786 + 20 H : 0.156770 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.494658 s : 3.494658 + pz : 1.579146 p : 3.819740 + px : 1.151642 + py : 1.088952 + dz2 : 0.002329 d : 0.022187 + dxz : 0.003672 + dyz : 0.003094 + dx2y2 : 0.007643 + dxy : 0.005449 + + 1 C s : 3.012043 s : 3.012043 + pz : 0.915844 p : 2.664846 + px : 0.857255 + py : 0.891747 + dz2 : 0.006702 d : 0.119062 + dxz : 0.022756 + dyz : 0.014169 + dx2y2 : 0.039225 + dxy : 0.036210 + + 2 N s : 3.388955 s : 3.388955 + pz : 1.579994 p : 3.729235 + px : 1.072621 + py : 1.076620 + dz2 : 0.002005 d : 0.016582 + dxz : 0.003595 + dyz : 0.001580 + dx2y2 : 0.004557 + dxy : 0.004845 + + 3 C s : 3.000701 s : 3.000701 + pz : 0.895806 p : 2.724641 + px : 0.933203 + py : 0.895631 + dz2 : 0.006620 d : 0.108312 + dxz : 0.009577 + dyz : 0.024101 + dx2y2 : 0.021862 + dxy : 0.046151 + + 4 C s : 3.088997 s : 3.088997 + pz : 1.163248 p : 2.885617 + px : 0.832753 + py : 0.889616 + dz2 : 0.004697 d : 0.046337 + dxz : 0.009092 + dyz : 0.005740 + dx2y2 : 0.015458 + dxy : 0.011350 + + 5 C s : 3.042000 s : 3.042000 + pz : 1.013456 p : 2.821434 + px : 0.822234 + py : 0.985744 + dz2 : 0.005751 d : 0.070920 + dxz : 0.014948 + dyz : 0.009270 + dx2y2 : 0.021478 + dxy : 0.019474 + + 6 N s : 3.415603 s : 3.415603 + pz : 1.489101 p : 3.741117 + px : 1.138921 + py : 1.113095 + dz2 : 0.002667 d : 0.031401 + dxz : 0.006020 + dyz : 0.005589 + dx2y2 : 0.008858 + dxy : 0.008267 + + 7 C s : 3.115095 s : 3.115095 + pz : 1.024337 p : 2.690375 + px : 0.866336 + py : 0.799702 + dz2 : 0.004648 d : 0.061573 + dxz : 0.005073 + dyz : 0.012604 + dx2y2 : 0.021778 + dxy : 0.017469 + + 8 N s : 3.555306 s : 3.555306 + pz : 1.196872 p : 3.600885 + px : 0.971396 + py : 1.432616 + dz2 : 0.003203 d : 0.026291 + dxz : 0.003769 + dyz : 0.004953 + dx2y2 : 0.005013 + dxy : 0.009353 + + 9 H s : 0.932264 s : 0.932264 + pz : 0.006306 p : 0.024189 + px : 0.014179 + py : 0.003704 + + 10 O s : 3.746541 s : 3.746541 + pz : 1.423524 p : 4.438702 + px : 1.370262 + py : 1.644917 + dz2 : 0.001954 d : 0.017281 + dxz : 0.004461 + dyz : 0.001027 + dx2y2 : 0.004689 + dxy : 0.005150 + + 11 O s : 3.723789 s : 3.723789 + pz : 1.414809 p : 4.447075 + px : 1.719549 + py : 1.312717 + dz2 : 0.001985 d : 0.017133 + dxz : 0.000081 + dyz : 0.005350 + dx2y2 : 0.005851 + dxy : 0.003866 + + 12 C s : 3.007554 s : 3.007554 + pz : 1.061717 p : 2.912788 + px : 0.978251 + py : 0.872820 + dz2 : 0.006741 d : 0.037984 + dxz : 0.002653 + dyz : 0.011072 + dx2y2 : 0.009468 + dxy : 0.008050 + + 13 C s : 2.999440 s : 2.999440 + pz : 1.047276 p : 2.862632 + px : 0.848146 + py : 0.967210 + dz2 : 0.006240 d : 0.033493 + dxz : 0.008387 + dyz : 0.004020 + dx2y2 : 0.005932 + dxy : 0.008913 + + 14 H s : 0.931653 s : 0.931653 + pz : 0.005514 p : 0.022386 + px : 0.014575 + py : 0.002297 + + 15 H s : 0.922346 s : 0.922346 + pz : 0.008210 p : 0.023138 + px : 0.008089 + py : 0.006838 + + 16 H s : 0.926585 s : 0.926585 + pz : 0.012854 p : 0.022946 + px : 0.005054 + py : 0.005039 + + 17 H s : 0.921245 s : 0.921245 + pz : 0.006439 p : 0.023437 + px : 0.004230 + py : 0.012768 + + 18 H s : 0.907569 s : 0.907569 + pz : 0.007529 p : 0.020476 + px : 0.005535 + py : 0.007413 + + 19 H s : 0.918476 s : 0.918476 + pz : 0.011989 p : 0.021738 + px : 0.004898 + py : 0.004851 + + 20 H s : 0.801184 s : 0.801184 + pz : 0.012683 p : 0.042047 + px : 0.005133 + py : 0.024231 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.050069 + 1 C : 0.085128 + 2 N : 0.002373 + 3 C : 0.040789 + 4 C : -0.093745 + 5 C : 0.017470 + 6 N : 0.069884 + 7 C : 0.038068 + 8 N : -0.147119 + 9 H : 0.031896 + 10 O : -0.186237 + 11 O : -0.181961 + 12 C : -0.008780 + 13 C : 0.029667 + 14 H : 0.033776 + 15 H : 0.038523 + 16 H : 0.034458 + 17 H : 0.038692 + 18 H : 0.054629 + 19 H : 0.041036 + 20 H : 0.111522 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.131155 s : 3.131155 + pz : 1.528213 p : 3.864092 + px : 1.177084 + py : 1.158795 + dz2 : 0.005259 d : 0.054822 + dxz : 0.006413 + dyz : 0.005676 + dx2y2 : 0.020895 + dxy : 0.016579 + + 1 C s : 2.835631 s : 2.835631 + pz : 0.909742 p : 2.811386 + px : 0.967487 + py : 0.934157 + dz2 : 0.014985 d : 0.267855 + dxz : 0.043380 + dyz : 0.027832 + dx2y2 : 0.094471 + dxy : 0.087187 + + 2 N s : 3.077214 s : 3.077214 + pz : 1.538891 p : 3.874497 + px : 1.152579 + py : 1.183027 + dz2 : 0.004177 d : 0.045917 + dxz : 0.007470 + dyz : 0.003293 + dx2y2 : 0.015048 + dxy : 0.015929 + + 3 C s : 2.841640 s : 2.841640 + pz : 0.893667 p : 2.862679 + px : 0.958133 + py : 1.010878 + dz2 : 0.015648 d : 0.254892 + dxz : 0.019883 + dyz : 0.047318 + dx2y2 : 0.057303 + dxy : 0.114740 + + 4 C s : 2.851328 s : 2.851328 + pz : 1.143242 p : 3.119773 + px : 0.934717 + py : 1.041814 + dz2 : 0.011233 d : 0.122645 + dxz : 0.018709 + dyz : 0.012049 + dx2y2 : 0.048218 + dxy : 0.032437 + + 5 C s : 2.841870 s : 2.841870 + pz : 1.002955 p : 2.974448 + px : 0.943310 + py : 1.028183 + dz2 : 0.012527 d : 0.166212 + dxz : 0.028787 + dyz : 0.019631 + dx2y2 : 0.056282 + dxy : 0.048986 + + 6 N s : 3.058726 s : 3.058726 + pz : 1.435480 p : 3.796035 + px : 1.175836 + py : 1.184719 + dz2 : 0.005186 d : 0.075355 + dxz : 0.012026 + dyz : 0.010183 + dx2y2 : 0.024546 + dxy : 0.023415 + + 7 C s : 2.876198 s : 2.876198 + pz : 1.019555 p : 2.944260 + px : 1.012796 + py : 0.911909 + dz2 : 0.009934 d : 0.141475 + dxz : 0.008106 + dyz : 0.026051 + dx2y2 : 0.049843 + dxy : 0.047542 + + 8 N s : 3.266207 s : 3.266207 + pz : 1.202957 p : 3.826422 + px : 1.111511 + py : 1.511953 + dz2 : 0.006249 d : 0.054490 + dxz : 0.008183 + dyz : 0.006094 + dx2y2 : 0.010604 + dxy : 0.023360 + + 9 H s : 0.897724 s : 0.897724 + pz : 0.016015 p : 0.070380 + px : 0.043244 + py : 0.011122 + + 10 O s : 3.557667 s : 3.557667 + pz : 1.426176 p : 4.598217 + px : 1.490237 + py : 1.681805 + dz2 : 0.004336 d : 0.030352 + dxz : 0.005952 + dyz : 0.001346 + dx2y2 : 0.008560 + dxy : 0.010158 + + 11 O s : 3.551836 s : 3.551836 + pz : 1.420988 p : 4.599911 + px : 1.736312 + py : 1.442611 + dz2 : 0.004235 d : 0.030213 + dxz : 0.000108 + dyz : 0.007271 + dx2y2 : 0.012594 + dxy : 0.006006 + + 12 C s : 2.834933 s : 2.834933 + pz : 1.089096 p : 3.074099 + px : 1.049591 + py : 0.935412 + dz2 : 0.018111 d : 0.099748 + dxz : 0.005682 + dyz : 0.029537 + dx2y2 : 0.025676 + dxy : 0.020741 + + 13 C s : 2.841362 s : 2.841362 + pz : 1.092577 p : 3.043017 + px : 0.921323 + py : 1.029117 + dz2 : 0.016440 d : 0.085954 + dxz : 0.021774 + dyz : 0.009985 + dx2y2 : 0.014961 + dxy : 0.022794 + + 14 H s : 0.895570 s : 0.895570 + pz : 0.016495 p : 0.070655 + px : 0.045292 + py : 0.008868 + + 15 H s : 0.894106 s : 0.894106 + pz : 0.023002 p : 0.067371 + px : 0.025469 + py : 0.018900 + + 16 H s : 0.899979 s : 0.899979 + pz : 0.038782 p : 0.065563 + px : 0.014551 + py : 0.012229 + + 17 H s : 0.893098 s : 0.893098 + pz : 0.016735 p : 0.068210 + px : 0.012244 + py : 0.039230 + + 18 H s : 0.889311 s : 0.889311 + pz : 0.020258 p : 0.056060 + px : 0.012949 + py : 0.022854 + + 19 H s : 0.897166 s : 0.897166 + pz : 0.035517 p : 0.061798 + px : 0.011529 + py : 0.014752 + + 20 H s : 0.769197 s : 0.769197 + pz : 0.037471 p : 0.119281 + px : 0.014323 + py : 0.067488 + + + + ***************************** + * 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 7.3366 7.0000 -0.3366 3.1586 3.1586 -0.0000 + 1 C 5.7960 6.0000 0.2040 4.2854 4.2854 0.0000 + 2 N 7.1348 7.0000 -0.1348 3.2289 3.2289 0.0000 + 3 C 5.8337 6.0000 0.1663 4.2070 4.2070 0.0000 + 4 C 6.0210 6.0000 -0.0210 3.6882 3.6882 0.0000 + 5 C 5.9344 6.0000 0.0656 4.0702 4.0702 -0.0000 + 6 N 7.1881 7.0000 -0.1881 3.5345 3.5345 0.0000 + 7 C 5.8670 6.0000 0.1330 3.9274 3.9274 -0.0000 + 8 N 7.1825 7.0000 -0.1825 3.1197 3.1197 0.0000 + 9 H 0.9565 1.0000 0.0435 0.9914 0.9914 -0.0000 + 10 O 8.2025 8.0000 -0.2025 2.3202 2.3202 -0.0000 + 11 O 8.1880 8.0000 -0.1880 2.3614 2.3614 0.0000 + 12 C 5.9583 6.0000 0.0417 3.9254 3.9254 -0.0000 + 13 C 5.8956 6.0000 0.1044 3.9258 3.9258 -0.0000 + 14 H 0.9540 1.0000 0.0460 0.9992 0.9992 0.0000 + 15 H 0.9455 1.0000 0.0545 1.0092 1.0092 -0.0000 + 16 H 0.9495 1.0000 0.0505 0.9923 0.9923 0.0000 + 17 H 0.9447 1.0000 0.0553 1.0148 1.0148 -0.0000 + 18 H 0.9280 1.0000 0.0720 1.0016 1.0016 -0.0000 + 19 H 0.9402 1.0000 0.0598 0.9863 0.9863 -0.0000 + 20 H 0.8432 1.0000 0.1568 1.0051 1.0051 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0258 B( 0-N , 3-C ) : 1.0036 B( 0-N , 13-C ) : 0.9504 +B( 1-C , 2-N ) : 1.0551 B( 1-C , 10-O ) : 2.0747 B( 2-N , 5-C ) : 1.1128 +B( 2-N , 20-H ) : 0.9025 B( 3-C , 4-C ) : 1.0207 B( 3-C , 11-O ) : 2.0908 +B( 4-C , 5-C ) : 1.3281 B( 4-C , 6-N ) : 1.1356 B( 5-C , 8-N ) : 1.4299 +B( 6-N , 7-C ) : 1.2241 B( 6-N , 12-C ) : 1.0188 B( 7-C , 8-N ) : 1.5189 +B( 7-C , 14-H ) : 0.9677 B( 9-H , 12-C ) : 0.9614 B( 12-C , 18-H ) : 0.9479 +B( 12-C , 19-H ) : 0.9539 B( 13-C , 15-H ) : 0.9616 B( 13-C , 16-H ) : 0.9750 +B( 13-C , 17-H ) : 0.9557 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 23 sec + +Total time .... 23.514 sec +Sum of individual times .... 22.219 sec ( 94.5%) + +SCF preparation .... 0.069 sec ( 0.3%) +Fock matrix formation .... 21.896 sec ( 93.1%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 8.834 sec ( 40.3% of F) + XC integration .... 14.234 sec ( 65.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 5.377 sec ( 37.8% of XC) + Density eval. .... 3.286 sec ( 23.1% of XC) + XC-Functional eval. .... 0.919 sec ( 6.5% of XC) + XC-Potential eval. .... 4.185 sec ( 29.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.021 sec ( 0.1%) +Total Energy calculation .... 0.004 sec ( 0.0%) +Population analysis .... 0.060 sec ( 0.3%) +Orbital Transformation .... 0.016 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.081 sec ( 0.3%) +SOSCF solution .... 0.071 sec ( 0.3%) +Finished LeanSCF after 23.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025045305 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.886485523863 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000337500 0.000146484 -0.000047368 + 2 C : 0.000336356 -0.000245783 -0.000038628 + 3 N : 0.000155887 -0.000418624 -0.000074620 + 4 C : 0.000170454 0.000349766 -0.000001957 + 5 C : -0.000211581 -0.000012907 0.000013916 + 6 C : -0.000168736 -0.000317534 -0.000021118 + 7 N : -0.000378599 0.000030671 0.000048068 + 8 C : -0.000383024 -0.000155057 0.000034677 + 9 N : -0.000297513 -0.000376548 -0.000001057 + 10 H : -0.000080797 0.000071716 0.000010310 + 11 O : 0.000349435 -0.000282676 -0.000012487 + 12 O : 0.000127482 0.000507870 0.000016615 + 13 C : -0.000382989 0.000388484 0.000079207 + 14 C : 0.000414274 0.000258824 -0.000020611 + 15 H : -0.000099499 -0.000060466 0.000006985 + 16 H : 0.000090643 0.000033145 -0.000020110 + 17 H : 0.000101400 0.000055778 0.000030462 + 18 H : 0.000071287 0.000069902 -0.000014893 + 19 H : -0.000099697 0.000073876 0.000016139 + 20 H : -0.000091830 0.000083121 0.000051827 + 21 H : 0.000039546 -0.000200044 -0.000055357 + +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 ... 0.0015969826 +RMS gradient ... 0.0002012009 +MAX gradient ... 0.0005078705 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.021259729 0.023998116 -0.007237977 + 2 C : -0.013057750 0.013529317 0.012887416 + 3 N : 0.016821778 -0.050318979 -0.014365735 + 4 C : -0.008589052 -0.001259352 0.005120962 + 5 C : 0.004521981 0.007681289 -0.001428165 + 6 C : 0.026230452 0.015364247 0.006969203 + 7 N : -0.001086968 0.039120638 0.003557162 + 8 C : -0.064807155 0.010548162 0.009467255 + 9 N : -0.004332538 -0.001720472 0.002360495 + 10 H : 0.018337123 0.011841033 0.002813382 + 11 O : 0.002112761 -0.001297798 0.001644026 + 12 O : 0.003711049 -0.013571156 -0.001944806 + 13 C : -0.027389151 -0.087942287 0.001428714 + 14 C : 0.011168278 0.008475910 0.003032485 + 15 H : 0.001507896 -0.005083562 -0.000699807 + 16 H : -0.000222113 0.006428751 0.001118787 + 17 H : -0.001936029 0.000164162 -0.006322698 + 18 H : 0.007412751 -0.002711455 -0.000325291 + 19 H : 0.010198653 0.025238854 -0.016925995 + 20 H : 0.002568380 0.009309670 0.006531347 + 21 H : -0.004430076 -0.007795089 -0.007680760 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000365480 0.0000203938 0.0000532859 + +Norm of the Cartesian gradient ... 0.1503874802 +RMS gradient ... 0.0189470416 +MAX gradient ... 0.0879422866 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.440 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.413 sec ( 3.3%) +RI-J Coulomb gradient .... 2.546 sec ( 20.5%) +XC gradient .... 9.451 sec ( 76.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.886485524 Eh +Current gradient norm .... 0.150387480 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 .... 0.954929461 +Lowest eigenvalues of augmented Hessian: + -0.032186829 0.013546887 0.016806858 0.016812524 0.017313230 +Length of the computed step .... 0.310842671 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.012545 + iter: 5 x= -0.021626 g= 5.682098 f(x)= 0.067909 + iter: 10 x= -0.037851 g= 1.042879 f(x)= 0.000000 +The output lambda is .... -0.037851 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0292770022 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0571061801 RMS(Int)= 0.6133534834 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0116363834 0.0001000000 NO + MAX gradient 0.0389571109 0.0003000000 NO + RMS step 0.0292770022 0.0020000000 NO + MAX step 0.1059191169 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0560 Max(Angles) 3.19 + Max(Dihed) 3.60 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 0.021130 -0.0223 1.4233 + 2. B(N 2,C 1) 1.4427 0.028044 -0.0297 1.4130 + 3. B(C 3,N 0) 1.4419 0.010396 -0.0108 1.4311 + 4. B(C 4,C 3) 1.4528 0.009555 -0.0096 1.4432 + 5. B(C 5,C 4) 1.4001 0.007364 -0.0059 1.3942 + 6. B(C 5,N 2) 1.4137 0.031254 -0.0302 1.3835 + 7. B(N 6,C 4) 1.4115 0.029157 -0.0273 1.3842 + 8. B(C 7,N 6) 1.3881 0.013037 -0.0116 1.3765 + 9. B(N 8,C 7) 1.3588 0.023295 -0.0190 1.3398 + 10. B(N 8,C 5) 1.3914 0.032007 -0.0287 1.3626 + 11. B(O 10,C 1) 1.2235 0.002520 -0.0012 1.2223 + 12. B(O 11,C 3) 1.2221 -0.013811 0.0068 1.2289 + 13. B(C 12,H 9) 1.0781 -0.018271 0.0233 1.1014 + 14. B(C 12,N 6) 1.3889 -0.038957 0.0344 1.4233 + 15. B(C 13,N 0) 1.4826 0.020435 -0.0248 1.4578 + 16. B(H 14,C 7) 1.0944 -0.000826 0.0011 1.0955 + 17. B(H 15,C 13) 1.0988 -0.003534 0.0048 1.1036 + 18. B(H 16,C 13) 1.0987 -0.006566 0.0090 1.1077 + 19. B(H 17,C 13) 1.0985 -0.003649 0.0050 1.1035 + 20. B(H 18,C 12) 1.1757 0.031850 -0.0560 1.1196 + 21. B(H 19,C 12) 1.1312 0.010078 -0.0154 1.1159 + 22. B(H 20,N 2) 1.0300 0.009368 -0.0113 1.0187 + 23. A(C 1,N 0,C 3) 121.86 -0.019190 2.84 124.70 + 24. A(C 3,N 0,C 13) 119.08 0.008815 -1.25 117.83 + 25. A(C 1,N 0,C 13) 117.56 0.010198 -1.38 116.18 + 26. A(N 0,C 1,N 2) 120.09 0.018632 -2.39 117.71 + 27. A(N 0,C 1,O 10) 120.06 -0.009227 1.23 121.30 + 28. A(N 2,C 1,O 10) 119.68 -0.009579 1.27 120.95 + 29. A(C 1,N 2,C 5) 115.46 -0.021205 3.01 118.47 + 30. A(C 5,N 2,H 20) 122.27 0.006213 -0.83 121.44 + 31. A(C 1,N 2,H 20) 122.27 0.014993 -2.18 120.09 + 32. A(C 4,C 3,O 11) 126.18 -0.003971 0.50 126.68 + 33. A(N 0,C 3,C 4) 113.86 0.015640 -1.92 111.94 + 34. A(N 0,C 3,O 11) 119.96 -0.011657 1.42 121.37 + 35. A(C 3,C 4,N 6) 131.28 0.002312 -0.36 130.92 + 36. A(C 3,C 4,C 5) 123.27 -0.003678 0.43 123.70 + 37. A(C 5,C 4,N 6) 105.45 0.001366 -0.07 105.38 + 38. A(N 2,C 5,C 4) 122.56 0.008967 -1.09 121.47 + 39. A(C 4,C 5,N 8) 109.57 -0.014881 1.89 111.46 + 40. A(N 2,C 5,N 8) 127.80 0.005861 -0.74 127.05 + 41. A(C 7,N 6,C 12) 123.29 -0.019461 2.46 125.74 + 42. A(C 4,N 6,C 12) 128.54 0.003335 -0.44 128.10 + 43. A(C 4,N 6,C 7) 108.13 0.016150 -2.03 106.11 + 44. A(N 6,C 7,N 8) 109.45 -0.025001 3.19 112.64 + 45. A(N 8,C 7,H 14) 124.09 0.007035 -0.77 123.33 + 46. A(N 6,C 7,H 14) 126.46 0.017966 -2.42 124.04 + 47. A(C 5,N 8,C 7) 107.40 0.022364 -2.98 104.42 + 48. A(N 6,C 12,H 18) 110.93 -0.001139 0.35 111.28 + 49. A(N 6,C 12,H 9) 117.07 0.016133 -2.75 114.32 + 50. A(H 18,C 12,H 19) 100.73 -0.007057 1.80 102.53 + 51. A(H 9,C 12,H 19) 107.70 -0.005938 0.47 108.17 + 52. A(N 6,C 12,H 19) 113.98 0.001832 -0.42 113.56 + 53. A(H 9,C 12,H 18) 104.82 -0.008054 1.37 106.20 + 54. A(H 16,C 13,H 17) 108.61 -0.002233 0.31 108.93 + 55. A(H 15,C 13,H 17) 108.02 -0.008276 1.48 109.50 + 56. A(N 0,C 13,H 17) 110.20 0.007974 -1.29 108.91 + 57. A(H 15,C 13,H 16) 108.51 -0.002010 0.30 108.81 + 58. A(N 0,C 13,H 16) 111.15 -0.000668 0.05 111.20 + 59. A(N 0,C 13,H 15) 110.27 0.004742 -0.77 109.50 + 60. D(O 10,C 1,N 0,C 3) -165.59 0.000012 -0.66 -166.25 + 61. D(N 2,C 1,N 0,C 3) 19.11 0.002928 -2.42 16.69 + 62. D(O 10,C 1,N 0,C 13) 0.32 0.000626 0.06 0.38 + 63. D(N 2,C 1,N 0,C 13) -174.99 0.003542 -1.70 -176.68 + 64. D(H 20,N 2,C 1,N 0) 160.49 -0.005015 3.60 164.09 + 65. D(H 20,N 2,C 1,O 10) -14.83 -0.002120 1.86 -12.98 + 66. D(C 5,N 2,C 1,O 10) 165.17 -0.001057 1.63 166.80 + 67. D(C 5,N 2,C 1,N 0) -19.51 -0.003952 3.38 -16.14 + 68. D(O 11,C 3,N 0,C 13) 5.85 0.000364 -0.52 5.33 + 69. D(O 11,C 3,N 0,C 1) 171.55 0.001094 0.20 171.75 + 70. D(C 4,C 3,N 0,C 1) -9.33 0.001828 0.32 -9.01 + 71. D(C 4,C 3,N 0,C 13) -175.03 0.001098 -0.41 -175.44 + 72. D(N 6,C 4,C 3,N 0) -178.57 -0.000186 -0.54 -179.11 + 73. D(C 5,C 4,C 3,O 11) -179.42 0.000904 0.01 -179.41 + 74. D(C 5,C 4,C 3,N 0) 1.52 0.000178 -0.12 1.40 + 75. D(N 6,C 4,C 3,O 11) 0.48 0.000540 -0.41 0.07 + 76. D(N 8,C 5,C 4,N 6) -0.30 -0.000788 0.46 0.16 + 77. D(N 2,C 5,C 4,N 6) 176.76 -0.001719 1.67 178.43 + 78. D(N 2,C 5,C 4,C 3) -3.32 -0.002001 1.34 -1.97 + 79. D(N 8,C 5,N 2,H 20) 8.53 0.000179 -1.19 7.34 + 80. D(N 8,C 5,N 2,C 1) -171.47 -0.000884 -0.96 -172.43 + 81. D(N 8,C 5,C 4,C 3) 179.62 -0.001069 0.13 179.75 + 82. D(C 4,C 5,N 2,H 20) -167.96 0.001893 -2.71 -170.68 + 83. D(C 4,C 5,N 2,C 1) 12.04 0.000830 -2.49 9.55 + 84. D(C 12,N 6,C 4,C 5) 178.19 0.000838 -0.64 177.56 + 85. D(C 12,N 6,C 4,C 3) -1.72 0.001158 -0.27 -2.00 + 86. D(C 7,N 6,C 4,C 5) 0.37 0.000521 -0.42 -0.04 + 87. D(C 7,N 6,C 4,C 3) -179.54 0.000841 -0.05 -179.60 + 88. D(H 14,C 7,N 6,C 4) 179.96 0.000170 -0.03 179.94 + 89. D(N 8,C 7,N 6,C 12) -178.28 -0.000708 0.48 -177.80 + 90. D(N 8,C 7,N 6,C 4) -0.32 0.000139 0.21 -0.11 + 91. D(H 14,C 7,N 6,C 12) 2.01 -0.000677 0.25 2.25 + 92. D(C 5,N 8,C 7,H 14) 179.85 -0.000642 0.31 180.16 + 93. D(C 5,N 8,C 7,N 6) 0.13 -0.000652 0.09 0.21 + 94. D(C 7,N 8,C 5,C 4) 0.12 0.000918 -0.35 -0.23 + 95. D(C 7,N 8,C 5,N 2) -176.75 0.001847 -1.64 -178.38 + 96. D(H 19,C 12,N 6,C 4) -69.26 0.006197 -1.64 -70.91 + 97. D(H 18,C 12,N 6,C 7) -138.90 -0.001106 0.23 -138.67 + 98. D(H 18,C 12,N 6,C 4) 43.58 -0.002249 0.57 44.15 + 99. D(H 9,C 12,N 6,C 7) -18.69 -0.000924 0.32 -18.37 + 100. D(H 9,C 12,N 6,C 4) 163.79 -0.002068 0.66 164.45 + 101. D(H 17,C 13,N 0,C 1) 159.05 -0.000483 0.05 159.10 + 102. D(H 16,C 13,N 0,C 3) 85.82 -0.001925 0.91 86.73 + 103. D(H 16,C 13,N 0,C 1) -80.49 0.001579 -0.39 -80.88 + 104. D(H 15,C 13,N 0,C 3) -153.80 -0.001734 0.81 -152.99 + 105. D(H 15,C 13,N 0,C 1) 39.89 0.001769 -0.49 39.40 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.080 %) +Internal coordinates : 0.000 s ( 0.104 %) +B/P matrices and projection : 0.001 s ( 3.568 %) +Hessian update/contruction : 0.000 s ( 1.359 %) +Making the step : 0.030 s (91.852 %) +Converting the step to Cartesian: 0.000 s ( 0.390 %) +Storing new data : 0.000 s ( 0.184 %) +Checking convergence : 0.000 s ( 0.160 %) +Final printing : 0.001 s ( 2.301 %) +Total time : 0.033 s + +Time for energy+gradient : 39.276 s +Time for complete geometry iter : 39.373 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.546948 0.684001 -0.223586 + C 1.699406 -0.731205 -0.221628 + N 0.529616 -1.517511 -0.321294 + C 0.315847 1.371078 0.022191 + C -0.806656 0.465286 0.070150 + C -0.691976 -0.916385 -0.075799 + N -2.156339 0.702995 0.264629 + C -2.770480 -0.528369 0.225205 + N -1.905136 -1.529906 0.017058 + H -3.893896 1.927379 0.367663 + O 2.805328 -1.250716 -0.190919 + O 0.279920 2.592391 0.153889 + C -2.802289 1.946665 0.513104 + C 2.778460 1.463581 -0.195900 + H -3.848331 -0.680247 0.349011 + H 3.533886 0.981991 -0.840422 + H 3.182145 1.538269 0.832909 + H 2.567127 2.479206 -0.572021 + H -2.411348 2.749590 -0.162236 + H -2.594456 2.361635 1.527872 + H 0.596750 -2.504113 -0.566084 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.923307 1.292575 -0.422515 + 1 C 6.0000 0 12.011 3.211412 -1.381777 -0.418817 + 2 N 7.0000 0 14.007 1.000830 -2.867680 -0.607157 + 3 C 6.0000 0 12.011 0.596864 2.590963 0.041934 + 4 C 6.0000 0 12.011 -1.524359 0.879263 0.132564 + 5 C 6.0000 0 12.011 -1.307646 -1.731717 -0.143239 + 6 N 7.0000 0 14.007 -4.074890 1.328469 0.500076 + 7 C 6.0000 0 12.011 -5.235449 -0.998472 0.425576 + 8 N 7.0000 0 14.007 -3.600185 -2.891104 0.032234 + 9 H 1.0000 0 1.008 -7.358397 3.642218 0.694783 + 10 O 8.0000 0 15.999 5.301302 -2.363511 -0.360785 + 11 O 8.0000 0 15.999 0.528972 4.898909 0.290807 + 12 C 6.0000 0 12.011 -5.295558 3.678664 0.969625 + 13 C 6.0000 0 12.011 5.250529 2.765768 -0.370198 + 14 H 1.0000 0 1.008 -7.272292 -1.285481 0.659535 + 15 H 1.0000 0 1.008 6.678077 1.855694 -1.588167 + 16 H 1.0000 0 1.008 6.013382 2.906907 1.573970 + 17 H 1.0000 0 1.008 4.851168 4.685021 -1.080963 + 18 H 1.0000 0 1.008 -4.556788 5.195972 -0.306582 + 19 H 1.0000 0 1.008 -4.902811 4.462843 2.887260 + 20 H 1.0000 0 1.008 1.127695 -4.732087 -1.069743 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.423396192273 0.00000000 0.00000000 + N 2 1 0 1.413017392467 117.67800231 0.00000000 + C 1 2 3 1.431115030972 124.69724727 16.72246947 + C 4 1 2 1.443181480861 111.92984944 351.03148287 + C 3 2 1 1.383440856049 118.47026799 343.85652595 + N 5 4 1 1.384186335544 130.94186651 180.84750606 + C 7 5 4 1.376583016458 106.10356176 180.43641614 + N 8 7 5 1.339859649132 112.64087174 359.89151114 + H 7 5 4 2.128106224180 154.38707996 15.05050398 + O 2 1 3 1.222251321814 121.30194939 177.02731797 + O 4 1 2 1.228918055986 121.37793663 171.76067523 + C 10 7 5 1.101422455676 37.55798948 330.78378995 + C 1 2 3 1.457784222150 116.17941040 183.35844208 + H 8 7 5 1.095517318252 124.03611403 179.92972716 + H 14 1 2 1.103632783388 109.49950951 39.40578682 + H 14 1 2 1.107694944183 111.19642885 279.13181467 + H 14 1 2 1.103459394454 108.90124317 159.10124581 + H 13 10 7 1.119645571022 106.19830003 123.07374334 + H 13 10 7 1.115862481338 108.13093316 232.50577204 + H 3 2 1 1.018730887823 120.08703888 164.05022935 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.689828983463 0.00000000 0.00000000 + N 2 1 0 2.670215894230 117.67800231 0.00000000 + C 1 2 3 2.704415474675 124.69724727 16.72246947 + C 4 1 2 2.727217760375 111.92984944 351.03148287 + C 3 2 1 2.614324340411 118.47026799 343.85652595 + N 5 4 1 2.615733092493 130.94186651 180.84750606 + C 7 5 4 2.601364901713 106.10356176 180.43641614 + N 8 7 5 2.531967794751 112.64087174 359.89151114 + H 7 5 4 4.021537947593 154.38707996 15.05050398 + O 2 1 3 2.309720265053 121.30194939 177.02731797 + O 4 1 2 2.322318566844 121.37793663 171.76067523 + C 10 7 5 2.081386798978 37.55798948 330.78378995 + C 1 2 3 2.754812942215 116.17941040 183.35844208 + H 8 7 5 2.070227706465 124.03611403 179.92972716 + H 14 1 2 2.085563713020 109.49950951 39.40578682 + H 14 1 2 2.093240084435 111.19642885 279.13181467 + H 14 1 2 2.085236055421 108.90124317 159.10124581 + H 13 10 7 2.115823496289 106.19830003 123.07374334 + H 13 10 7 2.108674492847 108.13093316 232.50577204 + H 3 2 1 1.925122382151 120.08703888 164.05022935 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4571 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11752 + la=0 lb=0: 1340 shell pairs + la=1 lb=0: 1646 shell pairs + la=1 lb=1: 531 shell pairs + la=2 lb=0: 593 shell pairs + la=2 lb=1: 383 shell pairs + la=2 lb=2: 78 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.325830394025 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.156e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103893 +Total number of batches ... 1634 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4947 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.0 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8773522678091012 0.00e+00 3.44e-04 6.57e-03 1.21e-02 0.700 1.9 + 2 -639.8787738946405170 -1.42e-03 2.95e-04 6.01e-03 8.96e-03 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -639.8797981418722429 -1.02e-03 2.17e-04 4.45e-03 6.39e-03 0.700 1.4 + 4 -639.8805035957011569 -7.05e-04 5.27e-04 1.17e-02 4.54e-03 0.000 1.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8821508648311465 -1.65e-03 3.94e-05 1.16e-03 1.02e-03 1.8 + *** Restarting incremental Fock matrix formation *** + 6 -639.8821528383068653 -1.97e-06 6.59e-05 2.49e-03 2.99e-04 2.2 + 7 -639.8821344946932186 1.83e-05 5.06e-05 1.92e-03 9.19e-04 1.7 + 8 -639.8821554310982265 -2.09e-05 2.51e-05 7.50e-04 1.13e-04 1.6 + 9 -639.8821536091370490 1.82e-06 1.76e-05 5.75e-04 2.77e-04 1.6 + 10 -639.8821559246259767 -2.32e-06 8.99e-06 2.81e-04 4.54e-05 1.5 + 11 -639.8821556532968771 2.71e-07 6.33e-06 1.94e-04 9.72e-05 1.3 + 12 -639.8821559751954737 -3.22e-07 2.81e-06 8.23e-05 1.26e-05 1.3 + 13 -639.8821559485079433 2.67e-08 1.89e-06 6.24e-05 2.92e-05 1.4 + 14 -639.8821559821067240 -3.36e-08 8.32e-07 2.21e-05 3.72e-06 1.4 + 15 -639.8821559818388778 2.68e-10 5.54e-07 1.58e-05 6.69e-06 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88215598466923 Eh -17412.07868 eV + +Components: +Nuclear Repulsion : 805.32583039402516 Eh 21914.02993 eV +Electronic Energy : -1445.20798637869439 Eh -39326.10861 eV +One Electron Energy: -2468.67679207945093 Eh -67176.11068 eV +Two Electron Energy: 1023.46880570075655 Eh 27850.00207 eV + +Virial components: +Potential Energy : -1273.65504853945822 Eh -34657.91585 eV +Kinetic Energy : 633.77289255478900 Eh 17245.83717 eV +Virial Ratio : 2.00963951519803 + +DFT components: +N(Alpha) : 47.000015539160 electrons +N(Beta) : 47.000015539160 electrons +N(Total) : 94.000031078321 electrons +E(X) : -81.770219502429 Eh +E(C) : -3.207461131065 Eh +E(XC) : -84.977680633494 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.6785e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5834e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.5403e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0228e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.6857e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.1932e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 25 sec +Finished LeanSCF after 25.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025345841 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.907501825734 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) +XC gradient ... done ( 9.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000337670 0.000135890 -0.000047500 + 2 C : 0.000339053 -0.000239679 -0.000040079 + 3 N : 0.000148884 -0.000404432 -0.000066392 + 4 C : 0.000171227 0.000350386 -0.000003349 + 5 C : -0.000299175 -0.000072569 0.000016483 + 6 C : -0.000390617 -0.000231422 0.000014436 + 7 N : -0.000357318 0.000001435 0.000040151 + 8 C : -0.000114667 -0.000157677 -0.000003136 + 9 N : -0.000296134 -0.000384275 -0.000006363 + 10 H : -0.000079665 0.000073500 0.000011592 + 11 O : 0.000354941 -0.000279160 -0.000017396 + 12 O : 0.000131065 0.000516466 0.000015465 + 13 C : -0.000400801 0.000367843 0.000095077 + 14 C : 0.000420890 0.000258296 -0.000019692 + 15 H : -0.000092956 -0.000061499 0.000005394 + 16 H : 0.000091842 0.000030252 -0.000019746 + 17 H : 0.000102451 0.000055015 0.000030657 + 18 H : 0.000070464 0.000072007 -0.000014045 + 19 H : -0.000089027 0.000095340 0.000000170 + 20 H : -0.000091506 0.000086863 0.000059184 + 21 H : 0.000043378 -0.000212579 -0.000050911 + +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 ... 0.0015930140 +RMS gradient ... 0.0002007009 +MAX gradient ... 0.0005164657 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.012470616 0.011329790 -0.007075523 + 2 C : -0.005870063 0.009888681 0.007195098 + 3 N : 0.004870079 -0.027825358 -0.006420233 + 4 C : -0.003424723 -0.002049583 0.003621898 + 5 C : -0.006029966 -0.000422849 -0.001099161 + 6 C : 0.006071770 0.008134450 0.006153750 + 7 N : 0.011358633 0.018357200 -0.000158457 + 8 C : -0.016581885 0.003685124 0.002359170 + 9 N : 0.000177434 -0.001026811 0.001143207 + 10 H : 0.002260930 0.009093493 0.000339739 + 11 O : -0.002128868 0.000618007 0.002487348 + 12 O : 0.001146068 -0.003891811 -0.000455069 + 13 C : -0.004427937 -0.039132584 -0.001395901 + 14 C : -0.000735945 -0.000944676 0.002719861 + 15 H : 0.001781139 -0.004125925 -0.000566056 + 16 H : 0.000180265 0.002258966 -0.001036598 + 17 H : -0.001046680 -0.000093292 -0.000844657 + 18 H : 0.002912514 -0.000487307 -0.001525827 + 19 H : 0.000191572 0.008035258 -0.000808061 + 20 H : 0.000460219 0.006826587 0.000047001 + 21 H : -0.003635170 0.001772644 -0.004681528 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000695786 -0.0000178638 -0.0000973522 + +Norm of the Cartesian gradient ... 0.0647668190 +RMS gradient ... 0.0081598522 +MAX gradient ... 0.0391325840 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.832 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.416 sec ( 3.5%) +RI-J Coulomb gradient .... 2.315 sec ( 19.6%) +XC gradient .... 9.070 sec ( 76.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.907501826 Eh +Current gradient norm .... 0.064766819 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 .... 0.944570215 +Lowest eigenvalues of augmented Hessian: + -0.008546981 0.013555558 0.016811284 0.016894060 0.017354050 +Length of the computed step .... 0.347575506 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.012542 + iter: 5 x= -0.008228 g= 16.711459 f(x)= 0.103630 + iter: 10 x= -0.014012 g= 4.297409 f(x)= 0.000000 +The output lambda is .... -0.014012 (11 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0292770022 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0409471548 RMS(Int)= 0.8634447712 + Iter 5: RMS(Cart)= 0.0000000102 RMS(Int)= 0.0000000107 +done +Storing new coordinates .... done +The predicted energy change is .... -0.004619766 +Previously predicted energy change .... -0.017532803 +Actually observed energy change .... -0.021016302 +Ratio of predicted to observed change .... 1.198684635 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0210163019 0.0000050000 NO + RMS gradient 0.0039289306 0.0001000000 NO + MAX gradient 0.0128936077 0.0003000000 NO + RMS step 0.0292770022 0.0020000000 NO + MAX step 0.1061606533 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0189 Max(Angles) 3.04 + Max(Dihed) 6.08 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4234 0.005065 -0.0090 1.4144 + 2. B(N 2,C 1) 1.4130 0.010507 -0.0178 1.3952 + 3. B(C 3,N 0) 1.4311 0.001693 -0.0034 1.4277 + 4. B(C 4,C 3) 1.4432 0.001898 -0.0038 1.4394 + 5. B(C 5,C 4) 1.3941 0.001693 -0.0024 1.3917 + 6. B(C 5,N 2) 1.3834 0.007246 -0.0120 1.3714 + 7. B(N 6,C 4) 1.3842 0.000464 -0.0022 1.3820 + 8. B(C 7,N 6) 1.3766 0.005555 -0.0082 1.3684 + 9. B(N 8,C 7) 1.3399 0.003717 -0.0059 1.3339 + 10. B(N 8,C 5) 1.3626 0.004272 -0.0074 1.3552 + 11. B(O 10,C 1) 1.2223 -0.002126 0.0014 1.2237 + 12. B(O 11,C 3) 1.2289 -0.003950 0.0033 1.2323 + 13. B(C 12,H 9) 1.1014 -0.002445 0.0059 1.1073 + 14. B(C 12,N 6) 1.4233 -0.012894 0.0189 1.4422 + 15. B(C 13,N 0) 1.4578 0.001487 -0.0040 1.4538 + 16. B(H 14,C 7) 1.0955 -0.001245 0.0026 1.0981 + 17. B(H 15,C 13) 1.1036 -0.000258 0.0008 1.1044 + 18. B(H 16,C 13) 1.1077 -0.001172 0.0028 1.1105 + 19. B(H 17,C 13) 1.1035 -0.000485 0.0012 1.1047 + 20. B(H 18,C 12) 1.1196 0.006315 -0.0189 1.1007 + 21. B(H 19,C 12) 1.1159 0.002668 -0.0068 1.1091 + 22. B(H 20,N 2) 1.0187 -0.000831 0.0009 1.0196 + 23. A(C 1,N 0,C 3) 124.70 -0.008082 2.16 126.86 + 24. A(C 3,N 0,C 13) 117.82 0.004632 -0.95 116.87 + 25. A(C 1,N 0,C 13) 116.18 0.003173 -0.60 115.58 + 26. A(N 0,C 1,N 2) 117.68 0.009970 -1.87 115.81 + 27. A(N 0,C 1,O 10) 121.30 -0.004772 0.94 122.24 + 28. A(N 2,C 1,O 10) 120.95 -0.005258 1.02 121.97 + 29. A(C 1,N 2,C 5) 118.47 -0.011526 2.81 121.28 + 30. A(C 5,N 2,H 20) 121.44 0.002689 -0.66 120.78 + 31. A(C 1,N 2,H 20) 120.09 0.008839 -2.15 117.94 + 32. A(C 4,C 3,O 11) 126.69 -0.000994 0.19 126.88 + 33. A(N 0,C 3,C 4) 111.93 0.004390 -0.87 111.06 + 34. A(N 0,C 3,O 11) 121.38 -0.003391 0.67 122.05 + 35. A(C 3,C 4,N 6) 130.94 -0.001441 0.19 131.13 + 36. A(C 3,C 4,C 5) 123.68 -0.000028 0.04 123.72 + 37. A(C 5,C 4,N 6) 105.37 0.001468 -0.23 105.15 + 38. A(N 2,C 5,C 4) 121.46 0.004634 -0.80 120.66 + 39. A(C 4,C 5,N 8) 111.46 -0.002856 0.66 112.12 + 40. A(N 2,C 5,N 8) 127.06 -0.001804 0.22 127.28 + 41. A(C 7,N 6,C 12) 125.74 -0.007105 1.48 127.22 + 42. A(C 4,N 6,C 12) 128.11 0.004470 -0.88 127.23 + 43. A(C 4,N 6,C 7) 106.10 0.002658 -0.61 105.49 + 44. A(N 6,C 7,N 8) 112.64 -0.005412 1.17 113.81 + 45. A(N 8,C 7,H 14) 123.32 -0.001803 0.47 123.79 + 46. A(N 6,C 7,H 14) 124.04 0.007215 -1.63 122.40 + 47. A(C 5,N 8,C 7) 104.42 0.004143 -0.98 103.44 + 48. A(N 6,C 12,H 18) 111.28 0.001972 -0.26 111.02 + 49. A(N 6,C 12,H 9) 114.30 0.011266 -3.04 111.26 + 50. A(H 18,C 12,H 19) 102.52 -0.007746 2.79 105.31 + 51. A(H 9,C 12,H 19) 108.13 -0.004904 0.66 108.79 + 52. A(N 6,C 12,H 19) 113.53 0.003902 -1.10 112.43 + 53. A(H 9,C 12,H 18) 106.20 -0.007298 1.99 108.19 + 54. A(H 16,C 13,H 17) 108.92 0.000177 -0.14 108.78 + 55. A(H 15,C 13,H 17) 109.49 -0.004040 1.30 110.80 + 56. A(N 0,C 13,H 17) 108.90 0.003222 -0.80 108.10 + 57. A(H 15,C 13,H 16) 108.81 0.000224 -0.15 108.66 + 58. A(N 0,C 13,H 16) 111.20 -0.000979 0.14 111.34 + 59. A(N 0,C 13,H 15) 109.50 0.001297 -0.31 109.19 + 60. D(O 10,C 1,N 0,C 3) -166.25 0.001060 -2.99 -169.24 + 61. D(N 2,C 1,N 0,C 3) 16.72 0.002529 -4.42 12.30 + 62. D(O 10,C 1,N 0,C 13) 0.39 0.000413 -0.31 0.07 + 63. D(N 2,C 1,N 0,C 13) -176.64 0.001883 -1.74 -178.38 + 64. D(H 20,N 2,C 1,N 0) 164.05 -0.003639 6.08 170.13 + 65. D(H 20,N 2,C 1,O 10) -12.99 -0.002188 4.66 -8.33 + 66. D(C 5,N 2,C 1,O 10) 166.82 -0.001621 4.11 170.93 + 67. D(C 5,N 2,C 1,N 0) -16.14 -0.003072 5.53 -10.61 + 68. D(O 11,C 3,N 0,C 13) 5.32 0.000789 -1.44 3.89 + 69. D(O 11,C 3,N 0,C 1) 171.76 -0.000080 1.34 173.10 + 70. D(C 4,C 3,N 0,C 1) -8.97 0.000352 1.15 -7.82 + 71. D(C 4,C 3,N 0,C 13) -175.40 0.001222 -1.63 -177.03 + 72. D(N 6,C 4,C 3,N 0) -179.15 -0.000095 -0.25 -179.40 + 73. D(C 5,C 4,C 3,O 11) -179.39 0.000536 -0.18 -179.57 + 74. D(C 5,C 4,C 3,N 0) 1.38 0.000094 0.02 1.40 + 75. D(N 6,C 4,C 3,O 11) 0.07 0.000347 -0.45 -0.38 + 76. D(N 8,C 5,C 4,N 6) 0.15 -0.000165 0.09 0.24 + 77. D(N 2,C 5,C 4,N 6) 178.43 -0.001091 1.74 180.17 + 78. D(N 2,C 5,C 4,C 3) -1.99 -0.001251 1.54 -0.46 + 79. D(N 8,C 5,N 2,H 20) 7.30 0.000883 -2.47 4.84 + 80. D(N 8,C 5,N 2,C 1) -172.50 0.000296 -1.92 -174.42 + 81. D(N 8,C 5,C 4,C 3) 179.73 -0.000326 -0.12 179.61 + 82. D(C 4,C 5,N 2,H 20) -170.69 0.001954 -4.43 -175.12 + 83. D(C 4,C 5,N 2,C 1) 9.50 0.001367 -3.88 5.62 + 84. D(C 12,N 6,C 4,C 5) 177.57 0.000400 -0.38 177.20 + 85. D(C 12,N 6,C 4,C 3) -1.96 0.000567 -0.15 -2.11 + 86. D(C 7,N 6,C 4,C 5) -0.02 -0.000009 -0.10 -0.13 + 87. D(C 7,N 6,C 4,C 3) -179.56 0.000157 0.13 -179.43 + 88. D(H 14,C 7,N 6,C 4) 179.93 0.000188 -0.01 179.92 + 89. D(N 8,C 7,N 6,C 12) -177.78 -0.000562 0.41 -177.37 + 90. D(N 8,C 7,N 6,C 4) -0.11 0.000186 0.08 -0.02 + 91. D(H 14,C 7,N 6,C 12) 2.26 -0.000560 0.32 2.57 + 92. D(C 5,N 8,C 7,H 14) -179.84 -0.000273 0.06 -179.79 + 93. D(C 5,N 8,C 7,N 6) 0.19 -0.000275 -0.03 0.16 + 94. D(C 7,N 8,C 5,C 4) -0.21 0.000261 -0.03 -0.24 + 95. D(C 7,N 8,C 5,N 2) -178.37 0.001116 -1.76 -180.13 + 96. D(H 19,C 12,N 6,C 4) -70.88 0.004486 -2.06 -72.94 + 97. D(H 18,C 12,N 6,C 7) -138.68 -0.000730 0.23 -138.45 + 98. D(H 18,C 12,N 6,C 4) 44.16 -0.001507 0.60 44.76 + 99. D(H 9,C 12,N 6,C 7) -18.40 -0.000756 0.45 -17.95 + 100. D(H 9,C 12,N 6,C 4) 164.45 -0.001533 0.82 165.27 + 101. D(H 17,C 13,N 0,C 1) 159.10 -0.000836 -0.03 159.07 + 102. D(H 16,C 13,N 0,C 3) 86.72 -0.001511 2.39 89.12 + 103. D(H 16,C 13,N 0,C 1) -80.87 0.000857 -0.65 -81.52 + 104. D(H 15,C 13,N 0,C 3) -153.00 -0.001003 2.09 -150.91 + 105. D(H 15,C 13,N 0,C 1) 39.41 0.001364 -0.95 38.45 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.677 %) +Internal coordinates : 0.000 s ( 0.825 %) +B/P matrices and projection : 0.001 s (26.755 %) +Hessian update/contruction : 0.000 s ( 8.820 %) +Making the step : 0.002 s (41.561 %) +Converting the step to Cartesian: 0.000 s ( 3.025 %) +Storing new data : 0.000 s ( 1.227 %) +Checking convergence : 0.000 s ( 1.396 %) +Final printing : 0.001 s (15.694 %) +Total time : 0.005 s + +Time for energy+gradient : 38.639 s +Time for complete geometry iter : 38.672 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.534158 0.667492 -0.205355 + C 1.706785 -0.735967 -0.239302 + N 0.532795 -1.488040 -0.286874 + C 0.315967 1.373832 0.030803 + C -0.805694 0.472260 0.065677 + C -0.692321 -0.906701 -0.082935 + N -2.154820 0.705461 0.253491 + C -2.748958 -0.526326 0.203382 + N -1.893302 -1.529212 -0.001038 + H -3.888455 1.906218 0.358777 + O 2.813219 -1.258308 -0.257537 + O 0.285167 2.598523 0.163592 + C -2.793764 1.972376 0.511657 + C 2.758947 1.450591 -0.196691 + H -3.831936 -0.662506 0.323464 + H 3.499166 0.973678 -0.863264 + H 3.190163 1.515175 0.824667 + H 2.516754 2.470273 -0.545897 + H -2.400701 2.755506 -0.154564 + H -2.601221 2.339439 1.540351 + H 0.612577 -2.488147 -0.468614 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.899139 1.261376 -0.388065 + 1 C 6.0000 0 12.011 3.225357 -1.390776 -0.452216 + 2 N 7.0000 0 14.007 1.006837 -2.811989 -0.542112 + 3 C 6.0000 0 12.011 0.597092 2.596167 0.058210 + 4 C 6.0000 0 12.011 -1.522541 0.892443 0.124112 + 5 C 6.0000 0 12.011 -1.308297 -1.713417 -0.156725 + 6 N 7.0000 0 14.007 -4.072020 1.333127 0.479028 + 7 C 6.0000 0 12.011 -5.194778 -0.994612 0.384336 + 8 N 7.0000 0 14.007 -3.577821 -2.889793 -0.001961 + 9 H 1.0000 0 1.008 -7.348115 3.602229 0.677991 + 10 O 8.0000 0 15.999 5.316213 -2.377858 -0.486674 + 11 O 8.0000 0 15.999 0.538888 4.910498 0.309145 + 12 C 6.0000 0 12.011 -5.279449 3.727250 0.966892 + 13 C 6.0000 0 12.011 5.213654 2.741219 -0.371692 + 14 H 1.0000 0 1.008 -7.241309 -1.251955 0.611259 + 15 H 1.0000 0 1.008 6.612465 1.839985 -1.631333 + 16 H 1.0000 0 1.008 6.028535 2.863267 1.558395 + 17 H 1.0000 0 1.008 4.755976 4.668140 -1.031595 + 18 H 1.0000 0 1.008 -4.536667 5.207151 -0.292084 + 19 H 1.0000 0 1.008 -4.915596 4.420899 2.910841 + 20 H 1.0000 0 1.008 1.157602 -4.701917 -0.885551 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414442570363 0.00000000 0.00000000 + N 2 1 0 1.395037842238 115.66004375 0.00000000 + C 1 2 3 1.427822365039 126.79495417 12.38141983 + C 4 1 2 1.439504018863 111.03710852 352.35766315 + C 3 2 1 1.371297100114 121.21299903 349.36207793 + N 5 4 1 1.381954736891 131.16998662 180.49591965 + C 7 5 4 1.368506233602 105.48422571 180.63956547 + N 8 7 5 1.334060311400 113.81601342 0.00000000 + H 7 5 4 2.111490532384 154.72690287 14.96128803 + O 2 1 3 1.223669943940 122.29377601 178.35150679 + O 4 1 2 1.232254150352 122.06023348 173.17705412 + C 10 7 5 1.107293333686 39.57043629 331.59696026 + C 1 2 3 1.453763174844 115.58229811 181.78737057 + H 8 7 5 1.098091275401 122.39793027 179.90812261 + H 14 1 2 1.104395506342 109.17585141 38.51294765 + H 14 1 2 1.110536285375 111.34270609 278.54070662 + H 14 1 2 1.104696679046 108.09682188 159.09573914 + H 13 10 7 1.100745957489 108.17782974 122.10881557 + H 13 10 7 1.109061554717 108.63079612 235.92791674 + H 3 2 1 1.019611683748 117.97087986 169.99511180 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.672909090145 0.00000000 0.00000000 + N 2 1 0 2.636239468286 115.66004375 0.00000000 + C 1 2 3 2.698193237811 126.79495417 12.38141983 + C 4 1 2 2.720268364329 111.03710852 352.35766315 + C 3 2 1 2.591375967457 121.21299903 349.36207793 + N 5 4 1 2.611515982200 131.16998662 180.49591965 + C 7 5 4 2.586101994073 105.48422571 180.63956547 + N 8 7 5 2.521008634680 113.81601342 0.00000000 + H 7 5 4 3.990138840573 154.72690287 14.96128803 + O 2 1 3 2.312401072358 122.29377601 178.35150679 + O 4 1 2 2.328622871552 122.06023348 173.17705412 + C 10 7 5 2.092481150584 39.57043629 331.59696026 + C 1 2 3 2.747214264036 115.58229811 181.78737057 + H 8 7 5 2.075091780555 122.39793027 179.90812261 + H 14 1 2 2.087005050519 109.17585141 38.51294765 + H 14 1 2 2.098609441140 111.34270609 278.54070662 + H 14 1 2 2.087574184450 108.09682188 159.09573914 + H 13 10 7 2.080108402676 108.17782974 122.10881557 + H 13 10 7 2.095822604077 108.63079612 235.92791674 + H 3 2 1 1.926786845230 117.97087986 169.99511180 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4575 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11766 + la=0 lb=0: 1339 shell pairs + la=1 lb=0: 1647 shell pairs + la=1 lb=1: 531 shell pairs + la=2 lb=0: 594 shell pairs + la=2 lb=1: 386 shell pairs + la=2 lb=2: 78 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.63 + MB left = 4086.37 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 807.545508188582 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.013e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103879 +Total number of batches ... 1634 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4947 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8830335103435800 0.00e+00 2.45e-04 6.92e-03 2.70e-02 0.700 1.7 + 2 -639.8842114966543022 -1.18e-03 2.17e-04 6.22e-03 2.09e-02 0.700 1.5 + ***Turning on AO-DIIS*** + 3 -639.8851042382217429 -8.93e-04 1.65e-04 4.69e-03 1.52e-02 0.700 1.4 + 4 -639.8857305970021798 -6.26e-04 3.99e-04 1.13e-02 1.08e-02 0.000 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8871976088197471 -1.47e-03 2.15e-05 6.35e-04 3.32e-04 1.7 + *** Restarting incremental Fock matrix formation *** + 6 -639.8871984103117256 -8.01e-07 3.01e-05 1.21e-03 1.76e-04 2.1 + 7 -639.8871949969146726 3.41e-06 2.10e-05 8.89e-04 5.05e-04 1.8 + 8 -639.8871992465968788 -4.25e-06 1.04e-05 3.17e-04 6.08e-05 1.4 + 9 -639.8871989389871260 3.08e-07 7.50e-06 2.28e-04 1.37e-04 1.3 + 10 -639.8871993226051700 -3.84e-07 5.64e-06 2.24e-04 2.05e-05 1.3 + 11 -639.8871992311056829 9.15e-08 3.99e-06 1.54e-04 4.70e-05 1.5 + 12 -639.8871993408512253 -1.10e-07 1.91e-06 5.07e-05 7.02e-06 1.4 + 13 -639.8871993280116612 1.28e-08 1.26e-06 3.77e-05 1.64e-05 1.4 + 14 -639.8871993415890529 -1.36e-08 5.58e-07 1.95e-05 2.21e-06 1.4 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88719934416065 Eh -17412.21591 eV + +Components: +Nuclear Repulsion : 807.54550818858218 Eh 21974.43044 eV +Electronic Energy : -1447.43270753274282 Eh -39386.64635 eV +One Electron Energy: -2473.03376995965527 Eh -67294.67008 eV +Two Electron Energy: 1025.60106242691245 Eh 27908.02373 eV + +Virial components: +Potential Energy : -1273.79706210923359 Eh -34661.78023 eV +Kinetic Energy : 633.90986276507306 Eh 17249.56432 eV +Virial Ratio : 2.00942931626433 + +DFT components: +N(Alpha) : 47.000021815309 electrons +N(Beta) : 47.000021815309 electrons +N(Total) : 94.000043630619 electrons +E(X) : -81.802392532593 Eh +E(C) : -3.210356427471 Eh +E(XC) : -85.012748960064 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3577e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9512e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.5838e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.3163e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2125e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.2339e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 23 sec +Finished LeanSCF after 23.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025418547 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.912617891070 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 9.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000332480 0.000126577 -0.000041965 + 2 C : 0.000334280 -0.000239475 -0.000044003 + 3 N : 0.000144684 -0.000393132 -0.000060779 + 4 C : 0.000172141 0.000346092 -0.000000134 + 5 C : -0.000395358 -0.000134345 0.000020832 + 6 C : -0.000648100 -0.000144176 0.000052670 + 7 N : -0.000330225 -0.000032756 0.000030039 + 8 C : 0.000208510 -0.000150245 -0.000044784 + 9 N : -0.000294652 -0.000383871 -0.000010524 + 10 H : -0.000078491 0.000074274 0.000011942 + 11 O : 0.000353427 -0.000278115 -0.000030071 + 12 O : 0.000135312 0.000519127 0.000018698 + 13 C : -0.000404094 0.000362312 0.000096927 + 14 C : 0.000420701 0.000259171 -0.000019680 + 15 H : -0.000083852 -0.000060508 0.000003169 + 16 H : 0.000092707 0.000029190 -0.000020711 + 17 H : 0.000103396 0.000055020 0.000031269 + 18 H : 0.000069310 0.000073508 -0.000012796 + 19 H : -0.000087325 0.000098903 -0.000001382 + 20 H : -0.000091496 0.000088066 0.000060648 + 21 H : 0.000046644 -0.000215617 -0.000039363 + +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 ... 0.0016865376 +RMS gradient ... 0.0002124838 +MAX gradient ... 0.0006480998 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.002683183 0.001340900 -0.006085550 + 2 C : -0.002862100 0.003648180 0.002929560 + 3 N : 0.000852046 -0.004218522 -0.000344678 + 4 C : -0.000349061 -0.001614835 0.002705011 + 5 C : -0.004114847 -0.003222808 -0.001169746 + 6 C : -0.000600140 0.001950864 0.002642299 + 7 N : 0.006542214 0.005824944 -0.000484649 + 8 C : 0.002768235 0.001666060 -0.000294238 + 9 N : 0.001106613 0.000883772 0.000835185 + 10 H : -0.001230872 0.004048041 -0.000163617 + 11 O : -0.000393114 0.000047883 0.002209053 + 12 O : -0.000061307 0.000837631 0.000100636 + 13 C : 0.003553134 -0.010915402 -0.002788783 + 14 C : -0.003116894 -0.003307475 0.002016916 + 15 H : 0.000390035 -0.002251919 -0.000109701 + 16 H : -0.000049199 0.000535820 -0.000872401 + 17 H : -0.000258916 0.000170528 0.000541364 + 18 H : 0.000457382 0.000105910 -0.001124160 + 19 H : -0.002947065 -0.000262446 0.004208230 + 20 H : -0.000471421 0.003220110 -0.001576661 + 21 H : -0.001897906 0.001512764 -0.003174070 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000269068 0.0000158178 -0.0002978007 + +Norm of the Cartesian gradient ... 0.0220555340 +RMS gradient ... 0.0027787361 +MAX gradient ... 0.0109154019 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.685 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.378 sec ( 3.2%) +RI-J Coulomb gradient .... 2.122 sec ( 18.2%) +XC gradient .... 9.155 sec ( 78.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.912617891 Eh +Current gradient norm .... 0.022055534 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 .... 0.957232620 +Lowest eigenvalues of augmented Hessian: + -0.002432061 0.013548004 0.016658953 0.016814602 0.017119091 +Length of the computed step .... 0.302245649 +The final length of the internal step .... 0.302245649 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0294961551 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0396432605 RMS(Int)= 0.8670887809 + Iter 5: RMS(Cart)= 0.0000000155 RMS(Int)= 0.0000000128 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001327118 +Previously predicted energy change .... -0.004619766 +Actually observed energy change .... -0.005116065 +Ratio of predicted to observed change .... 1.107429529 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0051160653 0.0000050000 NO + RMS gradient 0.0016252613 0.0001000000 NO + MAX gradient 0.0049614774 0.0003000000 NO + RMS step 0.0294961551 0.0020000000 NO + MAX step 0.1167977500 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0086 Max(Angles) 1.92 + Max(Dihed) 6.69 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) 1.4144 -0.001950 0.0006 1.4151 + 2. B(N 2,C 1) 1.3950 -0.000750 -0.0026 1.3924 + 3. B(C 3,N 0) 1.4278 -0.001042 0.0001 1.4280 + 4. B(C 4,C 3) 1.4395 -0.001461 0.0004 1.4399 + 5. B(C 5,C 4) 1.3916 -0.001629 0.0011 1.3926 + 6. B(C 5,N 2) 1.3713 -0.002361 -0.0002 1.3711 + 7. B(N 6,C 4) 1.3820 -0.004961 0.0044 1.3864 + 8. B(C 7,N 6) 1.3685 0.000105 -0.0022 1.3663 + 9. B(N 8,C 7) 1.3341 -0.002595 0.0008 1.3348 + 10. B(N 8,C 5) 1.3552 -0.004043 0.0023 1.3575 + 11. B(O 10,C 1) 1.2237 -0.000408 0.0004 1.2240 + 12. B(O 11,C 3) 1.2323 0.000845 0.0003 1.2326 + 13. B(C 12,H 9) 1.1073 0.000999 0.0005 1.1078 + 14. B(C 12,N 6) 1.4422 -0.003013 0.0086 1.4508 + 15. B(C 13,N 0) 1.4538 -0.003838 0.0045 1.4583 + 16. B(H 14,C 7) 1.0981 -0.000118 0.0006 1.0987 + 17. B(H 15,C 13) 1.1044 0.000260 -0.0001 1.1043 + 18. B(H 16,C 13) 1.1105 0.000407 0.0002 1.1107 + 19. B(H 17,C 13) 1.1047 0.000356 -0.0002 1.1045 + 20. B(H 18,C 12) 1.1007 -0.003788 0.0039 1.1046 + 21. B(H 19,C 12) 1.1091 -0.000480 -0.0008 1.1082 + 22. B(H 20,N 2) 1.0196 -0.001067 0.0012 1.0208 + 23. A(C 1,N 0,C 3) 126.79 -0.000518 0.96 127.76 + 24. A(C 3,N 0,C 13) 116.83 0.000661 -0.20 116.63 + 25. A(C 1,N 0,C 13) 115.58 -0.000336 0.06 115.65 + 26. A(N 0,C 1,N 2) 115.66 0.001755 -0.50 115.16 + 27. A(N 0,C 1,O 10) 122.29 -0.000843 0.26 122.55 + 28. A(N 2,C 1,O 10) 122.02 -0.000922 0.28 122.30 + 29. A(C 1,N 2,C 5) 121.21 -0.002496 1.37 122.58 + 30. A(C 5,N 2,H 20) 120.81 -0.000249 -0.21 120.61 + 31. A(C 1,N 2,H 20) 117.97 0.002748 -1.16 116.81 + 32. A(C 4,C 3,O 11) 126.90 0.000357 -0.02 126.87 + 33. A(N 0,C 3,C 4) 111.04 -0.000814 -0.05 110.98 + 34. A(N 0,C 3,O 11) 122.06 0.000457 0.08 122.14 + 35. A(C 3,C 4,N 6) 131.17 -0.001269 0.20 131.37 + 36. A(C 3,C 4,C 5) 123.68 0.000314 -0.00 123.68 + 37. A(C 5,C 4,N 6) 105.15 0.000955 -0.20 104.95 + 38. A(N 2,C 5,C 4) 120.58 0.001470 -0.33 120.25 + 39. A(C 4,C 5,N 8) 112.12 0.000724 0.08 112.19 + 40. A(N 2,C 5,N 8) 127.30 -0.002195 0.27 127.57 + 41. A(C 7,N 6,C 12) 127.22 -0.001477 0.64 127.86 + 42. A(C 4,N 6,C 12) 127.23 0.003162 -0.72 126.52 + 43. A(C 4,N 6,C 7) 105.48 -0.001678 0.08 105.56 + 44. A(N 6,C 7,N 8) 113.82 0.001232 0.12 113.93 + 45. A(N 8,C 7,H 14) 123.79 -0.002984 0.64 124.43 + 46. A(N 6,C 7,H 14) 122.40 0.001753 -0.76 121.64 + 47. A(C 5,N 8,C 7) 103.44 -0.001233 -0.07 103.36 + 48. A(N 6,C 12,H 18) 111.00 0.002600 -0.54 110.46 + 49. A(N 6,C 12,H 9) 111.15 0.004771 -1.80 109.35 + 50. A(H 18,C 12,H 19) 105.30 -0.004545 1.92 107.22 + 51. A(H 9,C 12,H 19) 108.63 -0.002594 0.48 109.11 + 52. A(N 6,C 12,H 19) 112.33 0.002889 -0.93 111.40 + 53. A(H 9,C 12,H 18) 108.18 -0.003946 1.38 109.56 + 54. A(H 16,C 13,H 17) 108.79 0.000560 -0.19 108.60 + 55. A(H 15,C 13,H 17) 110.78 -0.001345 0.77 111.55 + 56. A(N 0,C 13,H 17) 108.10 0.000339 -0.22 107.88 + 57. A(H 15,C 13,H 16) 108.66 0.000522 -0.24 108.42 + 58. A(N 0,C 13,H 16) 111.34 -0.000074 -0.04 111.31 + 59. A(N 0,C 13,H 15) 109.18 -0.000028 -0.07 109.11 + 60. D(O 10,C 1,N 0,C 3) -169.27 0.001324 -4.63 -173.90 + 61. D(N 2,C 1,N 0,C 3) 12.38 0.001718 -5.42 6.96 + 62. D(O 10,C 1,N 0,C 13) 0.14 0.000115 -0.58 -0.44 + 63. D(N 2,C 1,N 0,C 13) -178.21 0.000509 -1.37 -179.59 + 64. D(H 20,N 2,C 1,N 0) 170.00 -0.001984 6.69 176.69 + 65. D(H 20,N 2,C 1,O 10) -8.36 -0.001592 5.90 -2.46 + 66. D(C 5,N 2,C 1,O 10) 171.01 -0.001313 4.82 175.82 + 67. D(C 5,N 2,C 1,N 0) -10.64 -0.001704 5.61 -5.03 + 68. D(O 11,C 3,N 0,C 13) 3.89 0.000673 -2.00 1.89 + 69. D(O 11,C 3,N 0,C 1) 173.18 -0.000643 2.14 175.31 + 70. D(C 4,C 3,N 0,C 1) -7.64 -0.000643 2.49 -5.15 + 71. D(C 4,C 3,N 0,C 13) -176.93 0.000673 -1.65 -178.58 + 72. D(N 6,C 4,C 3,N 0) -179.50 -0.000015 -0.30 -179.81 + 73. D(C 5,C 4,C 3,O 11) -179.51 0.000045 0.12 -179.39 + 74. D(C 5,C 4,C 3,N 0) 1.36 0.000044 -0.26 1.09 + 75. D(N 6,C 4,C 3,O 11) -0.37 -0.000014 0.08 -0.30 + 76. D(N 8,C 5,C 4,N 6) 0.19 0.000041 -0.04 0.15 + 77. D(N 2,C 5,C 4,N 6) -179.87 -0.000273 0.84 -179.03 + 78. D(N 2,C 5,C 4,C 3) -0.54 -0.000335 0.81 0.27 + 79. D(N 8,C 5,N 2,H 20) 4.74 0.000988 -3.48 1.26 + 80. D(N 8,C 5,N 2,C 1) -174.61 0.000682 -2.39 -177.00 + 81. D(N 8,C 5,C 4,C 3) 179.52 -0.000021 -0.07 179.45 + 82. D(C 4,C 5,N 2,H 20) -175.19 0.001352 -4.50 -179.69 + 83. D(C 4,C 5,N 2,C 1) 5.46 0.001046 -3.41 2.05 + 84. D(C 12,N 6,C 4,C 5) 177.23 0.000041 0.02 177.24 + 85. D(C 12,N 6,C 4,C 3) -2.03 0.000093 0.05 -1.98 + 86. D(C 7,N 6,C 4,C 5) -0.10 -0.000062 -0.01 -0.11 + 87. D(C 7,N 6,C 4,C 3) -179.36 -0.000010 0.02 -179.34 + 88. D(H 14,C 7,N 6,C 4) 179.91 0.000002 0.23 180.14 + 89. D(N 8,C 7,N 6,C 12) -177.34 -0.000195 0.08 -177.26 + 90. D(N 8,C 7,N 6,C 4) -0.01 0.000072 0.06 0.05 + 91. D(H 14,C 7,N 6,C 12) 2.58 -0.000265 0.25 2.83 + 92. D(C 5,N 8,C 7,H 14) -179.80 0.000018 -0.25 -180.04 + 93. D(C 5,N 8,C 7,N 6) 0.12 -0.000048 -0.08 0.04 + 94. D(C 7,N 8,C 5,C 4) -0.19 0.000006 0.08 -0.11 + 95. D(C 7,N 8,C 5,N 2) 179.87 0.000343 -0.86 179.01 + 96. D(H 19,C 12,N 6,C 4) -72.83 0.001618 -1.14 -73.97 + 97. D(H 18,C 12,N 6,C 7) -138.46 -0.000350 0.34 -138.12 + 98. D(H 18,C 12,N 6,C 4) 44.77 -0.000511 0.34 45.11 + 99. D(H 9,C 12,N 6,C 7) -18.01 -0.000381 0.45 -17.56 + 100. D(H 9,C 12,N 6,C 4) 165.22 -0.000542 0.45 165.67 + 101. D(H 17,C 13,N 0,C 1) 159.10 -0.000641 -0.25 158.85 + 102. D(H 16,C 13,N 0,C 3) 89.04 -0.000986 3.34 92.38 + 103. D(H 16,C 13,N 0,C 1) -81.46 0.000216 -0.65 -82.11 + 104. D(H 15,C 13,N 0,C 3) -150.98 -0.000402 2.97 -148.01 + 105. D(H 15,C 13,N 0,C 1) 38.51 0.000800 -1.02 37.49 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.455 %) +Internal coordinates : 0.000 s ( 0.595 %) +B/P matrices and projection : 0.003 s (58.155 %) +Hessian update/contruction : 0.000 s ( 7.980 %) +Making the step : 0.001 s (17.098 %) +Converting the step to Cartesian: 0.000 s ( 2.188 %) +Storing new data : 0.000 s ( 0.770 %) +Checking convergence : 0.000 s ( 0.963 %) +Final printing : 0.001 s (11.761 %) +Total time : 0.006 s + +Time for energy+gradient : 36.318 s +Time for complete geometry iter : 36.350 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.534991 0.661005 -0.178809 + C 1.712795 -0.740173 -0.262855 + N 0.535277 -1.482552 -0.260661 + C 0.316835 1.372519 0.043478 + C -0.807832 0.473146 0.068693 + C -0.695885 -0.906962 -0.081091 + N -2.162898 0.704463 0.248472 + C -2.755264 -0.525633 0.192593 + N -1.899307 -1.530484 -0.006346 + H -3.885914 1.894145 0.345542 + O 2.816797 -1.261674 -0.349404 + O 0.288152 2.597075 0.181097 + C -2.793469 1.985648 0.505166 + C 2.759122 1.453343 -0.193469 + H -3.841521 -0.647708 0.303543 + H 3.480481 0.991003 -0.890171 + H 3.223639 1.497382 0.814477 + H 2.495105 2.479486 -0.505281 + H -2.385195 2.758714 -0.170002 + H -2.607666 2.325714 1.543444 + H 0.626283 -2.492841 -0.374625 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.900713 1.249119 -0.337901 + 1 C 6.0000 0 12.011 3.236713 -1.398724 -0.496725 + 2 N 7.0000 0 14.007 1.011527 -2.801616 -0.492579 + 3 C 6.0000 0 12.011 0.598732 2.593685 0.082162 + 4 C 6.0000 0 12.011 -1.526582 0.894117 0.129811 + 5 C 6.0000 0 12.011 -1.315032 -1.713910 -0.153240 + 6 N 7.0000 0 14.007 -4.087284 1.331242 0.469545 + 7 C 6.0000 0 12.011 -5.206695 -0.993303 0.363947 + 8 N 7.0000 0 14.007 -3.589170 -2.892196 -0.011992 + 9 H 1.0000 0 1.008 -7.343314 3.579416 0.652980 + 10 O 8.0000 0 15.999 5.322974 -2.384219 -0.660278 + 11 O 8.0000 0 15.999 0.544529 4.907760 0.342224 + 12 C 6.0000 0 12.011 -5.278891 3.752330 0.954626 + 13 C 6.0000 0 12.011 5.213986 2.746421 -0.365604 + 14 H 1.0000 0 1.008 -7.259423 -1.223990 0.573614 + 15 H 1.0000 0 1.008 6.577156 1.872724 -1.682179 + 16 H 1.0000 0 1.008 6.091796 2.829642 1.539139 + 17 H 1.0000 0 1.008 4.715065 4.685550 -0.954843 + 18 H 1.0000 0 1.008 -4.507366 5.213214 -0.321257 + 19 H 1.0000 0 1.008 -4.927775 4.394962 2.916686 + 20 H 1.0000 0 1.008 1.183504 -4.710787 -0.707939 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414912520163 0.00000000 0.00000000 + N 2 1 0 1.392005722958 114.94476697 0.00000000 + C 1 2 3 1.428134166249 127.57570008 6.99629043 + C 4 1 2 1.440272448542 110.95769878 355.02869797 + C 3 2 1 1.370878500867 122.41070656 354.93035173 + N 5 4 1 1.386373052881 131.40052915 180.14669205 + C 7 5 4 1.366439646646 105.55813855 180.72109327 + N 8 7 5 1.334902281115 113.93902448 0.06343055 + H 7 5 4 2.096080163968 154.71046864 14.90573696 + O 2 1 3 1.224040115004 122.64649241 179.04936440 + O 4 1 2 1.232598613169 122.15343904 175.42536673 + C 10 7 5 1.107831225386 40.79516445 332.19461530 + C 1 2 3 1.458256283691 115.59369605 180.58758650 + H 8 7 5 1.098711291333 121.63378448 180.12732089 + H 14 1 2 1.104314353890 109.09917819 37.56742617 + H 14 1 2 1.110707765898 111.31480977 277.96405718 + H 14 1 2 1.104491158868 107.87732791 158.88479042 + H 13 10 7 1.104613262583 109.52450276 121.10294956 + H 13 10 7 1.108236454671 109.00578387 238.11755612 + H 3 2 1 1.020762087315 116.88816907 176.56107403 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.673797166565 0.00000000 0.00000000 + N 2 1 0 2.630509593242 114.94476697 0.00000000 + C 1 2 3 2.698782456707 127.57570008 6.99629043 + C 4 1 2 2.721720485976 110.95769878 355.02869797 + C 3 2 1 2.590584929518 122.41070656 354.93035173 + N 5 4 1 2.619865389394 131.40052915 180.14669205 + C 7 5 4 2.582196710693 105.55813855 180.72109327 + N 8 7 5 2.522599726855 113.93902448 0.06343055 + H 7 5 4 3.961017464644 154.71046864 14.90573696 + O 2 1 3 2.313100594292 122.64649241 179.04936440 + O 4 1 2 2.329273811940 122.15343904 175.42536673 + C 10 7 5 2.093497618586 40.79516445 332.19461530 + C 1 2 3 2.755705009246 115.59369605 180.58758650 + H 8 7 5 2.076263440866 121.63378448 180.12732089 + H 14 1 2 2.086851694610 109.09917819 37.56742617 + H 14 1 2 2.098933492366 111.31480977 277.96405718 + H 14 1 2 2.087185807597 107.87732791 158.88479042 + H 13 10 7 2.087416550179 109.52450276 121.10294956 + H 13 10 7 2.094263390955 109.00578387 238.11755612 + H 3 2 1 1.928960792916 116.88816907 176.56107403 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4575 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11764 + la=0 lb=0: 1339 shell pairs + la=1 lb=0: 1647 shell pairs + la=1 lb=1: 531 shell pairs + la=2 lb=0: 594 shell pairs + la=2 lb=1: 386 shell pairs + la=2 lb=2: 78 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.63 + MB left = 4086.37 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.819913894697 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.061e-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 ... 103852 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +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: 44.1 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8842494345867635 0.00e+00 2.16e-04 7.82e-03 3.41e-02 0.700 1.7 + 2 -639.8855179049342041 -1.27e-03 1.96e-04 7.26e-03 2.64e-02 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -639.8864879066968570 -9.70e-04 1.50e-04 5.52e-03 1.92e-02 0.700 1.3 + 4 -639.8871718217490070 -6.84e-04 3.65e-04 1.34e-02 1.36e-02 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8887701588362233 -1.60e-03 2.33e-05 6.61e-04 4.61e-04 1.7 + *** Restarting incremental Fock matrix formation *** + 6 -639.8887701098749403 4.90e-08 5.54e-05 1.94e-03 1.75e-04 2.1 + 7 -639.8887574392558690 1.27e-05 4.32e-05 1.57e-03 6.23e-04 1.6 + 8 -639.8887716906533569 -1.43e-05 8.25e-06 2.96e-04 5.07e-05 1.5 + 9 -639.8887713733065539 3.17e-07 6.15e-06 2.37e-04 1.54e-04 1.3 + 10 -639.8887717345703550 -3.61e-07 2.78e-06 1.08e-04 1.23e-05 1.4 + 11 -639.8887717129493922 2.16e-08 1.84e-06 7.27e-05 2.45e-05 1.5 + 12 -639.8887717422123842 -2.93e-08 9.00e-07 2.79e-05 4.27e-06 1.4 + 13 -639.8887717351999527 7.01e-09 6.51e-07 2.12e-05 1.07e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88877174203685 Eh -17412.25870 eV + +Components: +Nuclear Repulsion : 806.81991389469658 Eh 21954.68601 eV +Electronic Energy : -1446.70868563673343 Eh -39366.94471 eV +One Electron Energy: -2471.59496388854950 Eh -67255.51817 eV +Two Electron Energy: 1024.88627825181607 Eh 27888.57346 eV + +Virial components: +Potential Energy : -1273.75766206109620 Eh -34660.70810 eV +Kinetic Energy : 633.86889031905935 Eh 17248.44940 eV +Virial Ratio : 2.00949704507496 + +DFT components: +N(Alpha) : 47.000020463967 electrons +N(Beta) : 47.000020463967 electrons +N(Total) : 94.000040927933 electrons +E(X) : -81.792682811491 Eh +E(C) : -3.209690156215 Eh +E(XC) : -85.002372967705 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.0124e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.1168e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.5108e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.6105e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0694e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3723e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 21 sec +Finished LeanSCF after 21.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025394534 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914166275832 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) +XC gradient ... done ( 8.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000332076 0.000123603 -0.000034241 + 2 C : 0.000338383 -0.000240503 -0.000050715 + 3 N : 0.000144928 -0.000389956 -0.000059449 + 4 C : 0.000173406 0.000345842 0.000004876 + 5 C : -0.000376586 -0.000123368 0.000019956 + 6 C : -0.000617044 -0.000157381 0.000045980 + 7 N : -0.000336305 -0.000026501 0.000029120 + 8 C : 0.000161134 -0.000154878 -0.000039503 + 9 N : -0.000295746 -0.000386178 -0.000012224 + 10 H : -0.000077674 0.000074730 0.000011610 + 11 O : 0.000349920 -0.000277386 -0.000047499 + 12 O : 0.000137067 0.000518338 0.000023956 + 13 C : -0.000402768 0.000364205 0.000094114 + 14 C : 0.000419250 0.000260474 -0.000019058 + 15 H : -0.000085169 -0.000060304 0.000002364 + 16 H : 0.000092573 0.000029387 -0.000021560 + 17 H : 0.000103982 0.000054922 0.000031614 + 18 H : 0.000068491 0.000073684 -0.000011057 + 19 H : -0.000087415 0.000098585 -0.000000875 + 20 H : -0.000091520 0.000088557 0.000059772 + 21 H : 0.000049016 -0.000215872 -0.000027182 + +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 ... 0.0016666775 +RMS gradient ... 0.0002099816 +MAX gradient ... 0.0006170436 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.001647353 -0.001830157 -0.003554232 + 2 C : -0.000304212 -0.000424054 0.001321677 + 3 N : 0.000400130 0.003148993 0.000824972 + 4 C : 0.000301621 -0.000036541 0.001020033 + 5 C : -0.000345865 -0.001883094 -0.000735114 + 6 C : -0.000723621 -0.000417985 -0.000171559 + 7 N : 0.000443450 0.000810374 0.000162666 + 8 C : 0.003479107 0.000902798 -0.000403472 + 9 N : -0.000236071 -0.000041221 0.000544087 + 10 H : -0.001244066 0.000659293 -0.000169736 + 11 O : 0.000816837 -0.000347095 0.000692124 + 12 O : -0.000075205 0.001236005 0.000468170 + 13 C : 0.002835951 -0.002252453 -0.000135761 + 14 C : -0.001319140 -0.001570446 0.001019495 + 15 H : -0.000091115 -0.000790117 0.000011076 + 16 H : -0.000038738 0.000025392 -0.000283196 + 17 H : 0.000170523 0.000435011 0.000418245 + 18 H : -0.000120509 0.000217814 -0.000388074 + 19 H : -0.001003625 0.000652015 0.001030642 + 20 H : -0.000525272 0.000895074 -0.000644414 + 21 H : -0.000772825 0.000610393 -0.001027630 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000146030 0.0000678589 -0.0004025637 + +Norm of the Cartesian gradient ... 0.0090883591 +RMS gradient ... 0.0011450256 +MAX gradient ... 0.0035542321 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.633 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.437 sec ( 3.8%) +RI-J Coulomb gradient .... 2.227 sec ( 19.1%) +XC gradient .... 8.938 sec ( 76.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914166276 Eh +Current gradient norm .... 0.009088359 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 .... 0.985109473 +Lowest eigenvalues of augmented Hessian: + -0.000517505 0.012321820 0.013926228 0.016879498 0.016998457 +Length of the computed step .... 0.174527058 +The final length of the internal step .... 0.174527058 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0170320969 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0265480495 RMS(Int)= 0.6105249841 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000266634 +Previously predicted energy change .... -0.001327118 +Actually observed energy change .... -0.001548385 +Ratio of predicted to observed change .... 1.166727261 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0015483848 0.0000050000 NO + RMS gradient 0.0007760092 0.0001000000 NO + MAX gradient 0.0021001071 0.0003000000 NO + RMS step 0.0170320969 0.0020000000 NO + MAX step 0.0632306893 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0026 Max(Angles) 0.67 + Max(Dihed) 3.62 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) 1.4149 -0.001401 0.0017 1.4166 + 2. B(N 2,C 1) 1.3920 -0.002100 0.0021 1.3941 + 3. B(C 3,N 0) 1.4281 -0.000410 0.0002 1.4284 + 4. B(C 4,C 3) 1.4403 -0.000915 0.0009 1.4412 + 5. B(C 5,C 4) 1.3927 -0.001033 0.0011 1.3938 + 6. B(C 5,N 2) 1.3709 -0.001921 0.0017 1.3726 + 7. B(N 6,C 4) 1.3864 -0.001516 0.0018 1.3882 + 8. B(C 7,N 6) 1.3664 -0.000645 0.0001 1.3665 + 9. B(N 8,C 7) 1.3349 -0.001454 0.0012 1.3361 + 10. B(N 8,C 5) 1.3574 -0.001669 0.0016 1.3590 + 11. B(O 10,C 1) 1.2240 0.000836 -0.0005 1.2235 + 12. B(O 11,C 3) 1.2326 0.001283 -0.0006 1.2320 + 13. B(C 12,H 9) 1.1078 0.001199 -0.0015 1.1063 + 14. B(C 12,N 6) 1.4508 -0.000062 0.0022 1.4530 + 15. B(C 13,N 0) 1.4583 -0.001586 0.0026 1.4609 + 16. B(H 14,C 7) 1.0987 0.000178 -0.0002 1.0985 + 17. B(H 15,C 13) 1.1043 0.000140 -0.0002 1.1042 + 18. B(H 16,C 13) 1.1107 0.000468 -0.0007 1.1101 + 19. B(H 17,C 13) 1.1045 0.000344 -0.0006 1.1039 + 20. B(H 18,C 12) 1.1046 -0.000547 -0.0000 1.1046 + 21. B(H 19,C 12) 1.1082 -0.000420 0.0003 1.1086 + 22. B(H 20,N 2) 1.0208 -0.000559 0.0008 1.0216 + 23. A(C 1,N 0,C 3) 127.58 0.001543 0.09 127.67 + 24. A(C 3,N 0,C 13) 116.54 -0.001113 0.26 116.80 + 25. A(C 1,N 0,C 13) 115.59 -0.000499 0.17 115.77 + 26. A(N 0,C 1,N 2) 114.94 -0.001498 0.22 115.16 + 27. A(N 0,C 1,O 10) 122.65 0.000671 -0.08 122.57 + 28. A(N 2,C 1,O 10) 122.40 0.000826 -0.10 122.30 + 29. A(C 1,N 2,C 5) 122.41 0.001163 0.13 122.54 + 30. A(C 5,N 2,H 20) 120.68 -0.001190 0.15 120.83 + 31. A(C 1,N 2,H 20) 116.89 0.000029 -0.29 116.60 + 32. A(C 4,C 3,O 11) 126.89 0.000517 -0.09 126.80 + 33. A(N 0,C 3,C 4) 110.96 -0.001232 0.17 111.13 + 34. A(N 0,C 3,O 11) 122.15 0.000716 -0.09 122.07 + 35. A(C 3,C 4,N 6) 131.40 -0.000345 0.07 131.47 + 36. A(C 3,C 4,C 5) 123.65 0.000015 0.01 123.66 + 37. A(C 5,C 4,N 6) 104.94 0.000328 -0.09 104.86 + 38. A(N 2,C 5,C 4) 120.16 -0.000061 -0.05 120.10 + 39. A(C 4,C 5,N 8) 112.21 0.000617 -0.06 112.15 + 40. A(N 2,C 5,N 8) 127.63 -0.000559 0.07 127.70 + 41. A(C 7,N 6,C 12) 127.86 0.000082 0.15 128.01 + 42. A(C 4,N 6,C 12) 126.52 0.001168 -0.32 126.20 + 43. A(C 4,N 6,C 7) 105.56 -0.001252 0.17 105.73 + 44. A(N 6,C 7,N 8) 113.94 0.001449 -0.17 113.77 + 45. A(N 8,C 7,H 14) 124.43 -0.001530 0.37 124.80 + 46. A(N 6,C 7,H 14) 121.63 0.000081 -0.21 121.42 + 47. A(C 5,N 8,C 7) 103.35 -0.001143 0.14 103.49 + 48. A(N 6,C 12,H 18) 110.44 0.001747 -0.49 109.95 + 49. A(N 6,C 12,H 9) 109.28 0.000462 -0.46 108.82 + 50. A(H 18,C 12,H 19) 107.21 -0.001429 0.67 107.89 + 51. A(H 9,C 12,H 19) 109.01 -0.000897 0.25 109.26 + 52. A(N 6,C 12,H 19) 111.34 0.001184 -0.45 110.89 + 53. A(H 9,C 12,H 18) 109.52 -0.001165 0.52 110.05 + 54. A(H 16,C 13,H 17) 108.62 0.000078 -0.03 108.59 + 55. A(H 15,C 13,H 17) 111.53 -0.000288 0.30 111.83 + 56. A(N 0,C 13,H 17) 107.88 -0.000289 0.03 107.91 + 57. A(H 15,C 13,H 16) 108.42 0.000136 -0.13 108.28 + 58. A(N 0,C 13,H 16) 111.31 0.000571 -0.17 111.14 + 59. A(N 0,C 13,H 15) 109.10 -0.000201 0.01 109.11 + 60. D(O 10,C 1,N 0,C 3) -173.95 0.000689 -2.94 -176.90 + 61. D(N 2,C 1,N 0,C 3) 7.00 0.000820 -3.62 3.37 + 62. D(O 10,C 1,N 0,C 13) -0.36 -0.000160 0.33 -0.03 + 63. D(N 2,C 1,N 0,C 13) -179.41 -0.000029 -0.35 -179.76 + 64. D(H 20,N 2,C 1,N 0) 176.56 -0.000629 3.43 179.99 + 65. D(H 20,N 2,C 1,O 10) -2.49 -0.000496 2.75 0.26 + 66. D(C 5,N 2,C 1,O 10) 175.88 -0.000432 2.23 178.11 + 67. D(C 5,N 2,C 1,N 0) -5.07 -0.000564 2.91 -2.16 + 68. D(O 11,C 3,N 0,C 13) 1.89 0.000138 -0.67 1.21 + 69. D(O 11,C 3,N 0,C 1) 175.43 -0.000681 2.62 178.05 + 70. D(C 4,C 3,N 0,C 1) -4.97 -0.000560 2.22 -2.75 + 71. D(C 4,C 3,N 0,C 13) -178.51 0.000259 -1.07 -179.58 + 72. D(N 6,C 4,C 3,N 0) -179.85 -0.000145 0.24 -179.61 + 73. D(C 5,C 4,C 3,O 11) -179.31 0.000093 -0.60 -179.91 + 74. D(C 5,C 4,C 3,N 0) 1.11 -0.000036 -0.17 0.94 + 75. D(N 6,C 4,C 3,O 11) -0.27 -0.000016 -0.19 -0.46 + 76. D(N 8,C 5,C 4,N 6) 0.12 0.000055 -0.20 -0.07 + 77. D(N 2,C 5,C 4,N 6) -179.04 0.000234 -0.69 -179.73 + 78. D(N 2,C 5,C 4,C 3) 0.21 0.000144 -0.37 -0.16 + 79. D(N 8,C 5,N 2,H 20) 1.19 0.000513 -2.25 -1.06 + 80. D(N 8,C 5,N 2,C 1) -177.11 0.000424 -1.72 -178.84 + 81. D(N 8,C 5,C 4,C 3) 179.38 -0.000035 0.13 179.50 + 82. D(C 4,C 5,N 2,H 20) -179.78 0.000315 -1.66 -181.44 + 83. D(C 4,C 5,N 2,C 1) 1.91 0.000227 -1.13 0.78 + 84. D(C 12,N 6,C 4,C 5) 177.25 -0.000139 0.40 177.65 + 85. D(C 12,N 6,C 4,C 3) -1.93 -0.000043 0.05 -1.88 + 86. D(C 7,N 6,C 4,C 5) -0.11 -0.000078 0.28 0.17 + 87. D(C 7,N 6,C 4,C 3) -179.28 0.000018 -0.08 -179.36 + 88. D(H 14,C 7,N 6,C 4) -179.87 -0.000042 0.14 -179.73 + 89. D(N 8,C 7,N 6,C 12) -177.24 0.000109 -0.37 -177.61 + 90. D(N 8,C 7,N 6,C 4) 0.06 0.000085 -0.26 -0.20 + 91. D(H 14,C 7,N 6,C 12) 2.82 -0.000017 0.03 2.86 + 92. D(C 5,N 8,C 7,H 14) 179.95 0.000080 -0.25 179.69 + 93. D(C 5,N 8,C 7,N 6) 0.01 -0.000051 0.14 0.15 + 94. D(C 7,N 8,C 5,C 4) -0.08 -0.000003 0.04 -0.05 + 95. D(C 7,N 8,C 5,N 2) 179.01 -0.000193 0.55 179.56 + 96. D(H 19,C 12,N 6,C 4) -73.89 -0.000080 -0.11 -74.00 + 97. D(H 18,C 12,N 6,C 7) -138.13 -0.000064 0.27 -137.86 + 98. D(H 18,C 12,N 6,C 4) 45.10 0.000033 0.13 45.23 + 99. D(H 9,C 12,N 6,C 7) -17.59 -0.000116 0.29 -17.30 + 100. D(H 9,C 12,N 6,C 4) 165.64 -0.000018 0.14 165.79 + 101. D(H 17,C 13,N 0,C 1) 158.88 -0.000288 -0.04 158.84 + 102. D(H 16,C 13,N 0,C 3) 92.29 -0.000617 2.83 95.12 + 103. D(H 16,C 13,N 0,C 1) -82.04 -0.000039 -0.17 -82.21 + 104. D(H 15,C 13,N 0,C 3) -148.11 -0.000224 2.56 -145.55 + 105. D(H 15,C 13,N 0,C 1) 37.57 0.000353 -0.44 37.13 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.743 %) +Internal coordinates : 0.000 s ( 1.761 %) +B/P matrices and projection : 0.001 s (34.415 %) +Hessian update/contruction : 0.000 s (11.307 %) +Making the step : 0.001 s (26.245 %) +Converting the step to Cartesian: 0.000 s ( 3.686 %) +Storing new data : 0.000 s ( 1.486 %) +Checking convergence : 0.000 s ( 1.761 %) +Final printing : 0.001 s (18.597 %) +Total time : 0.004 s + +Time for energy+gradient : 34.484 s +Time for complete geometry iter : 34.518 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.538430 0.661340 -0.154504 + C 1.712377 -0.738827 -0.279411 + N 0.535440 -1.485096 -0.250551 + C 0.317376 1.370704 0.060550 + C -0.808781 0.471346 0.081822 + C -0.697325 -0.909988 -0.067787 + N -2.167207 0.702503 0.249843 + C -2.761942 -0.526664 0.194277 + N -1.903613 -1.532111 0.000340 + H -3.884360 1.892968 0.328279 + O 2.812990 -1.257391 -0.408583 + O 0.286212 2.595600 0.188639 + C -2.794864 1.989973 0.494234 + C 2.763007 1.457146 -0.189124 + H -3.849711 -0.641659 0.295370 + H 3.464594 1.009484 -0.914758 + H 3.256013 1.476836 0.805251 + H 2.489023 2.489870 -0.466704 + H -2.374326 2.749835 -0.188303 + H -2.612006 2.327887 1.534105 + H 0.633201 -2.498138 -0.339194 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.907210 1.249752 -0.291971 + 1 C 6.0000 0 12.011 3.235923 -1.396181 -0.528010 + 2 N 7.0000 0 14.007 1.011835 -2.806425 -0.473473 + 3 C 6.0000 0 12.011 0.599755 2.590255 0.114423 + 4 C 6.0000 0 12.011 -1.528374 0.890715 0.154620 + 5 C 6.0000 0 12.011 -1.317752 -1.719629 -0.128099 + 6 N 7.0000 0 14.007 -4.095428 1.327538 0.472135 + 7 C 6.0000 0 12.011 -5.219314 -0.995250 0.367131 + 8 N 7.0000 0 14.007 -3.597308 -2.895270 0.000643 + 9 H 1.0000 0 1.008 -7.340377 3.577191 0.620358 + 10 O 8.0000 0 15.999 5.315781 -2.376126 -0.772111 + 11 O 8.0000 0 15.999 0.540863 4.904973 0.356476 + 12 C 6.0000 0 12.011 -5.281528 3.760504 0.933967 + 13 C 6.0000 0 12.011 5.221327 2.753606 -0.357392 + 14 H 1.0000 0 1.008 -7.274899 -1.212560 0.558168 + 15 H 1.0000 0 1.008 6.547134 1.907649 -1.728642 + 16 H 1.0000 0 1.008 6.152972 2.790815 1.521704 + 17 H 1.0000 0 1.008 4.703571 4.705172 -0.881943 + 18 H 1.0000 0 1.008 -4.486826 5.196436 -0.355840 + 19 H 1.0000 0 1.008 -4.935976 4.399069 2.899038 + 20 H 1.0000 0 1.008 1.196576 -4.720796 -0.640984 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.416449174060 0.00000000 0.00000000 + N 2 1 0 1.393890064128 115.06936012 0.00000000 + C 1 2 3 1.428431174367 127.52787609 3.35116926 + C 4 1 2 1.441363028289 111.11514475 357.28887567 + C 3 2 1 1.372537989563 122.46560123 357.82715767 + N 5 4 1 1.388159540656 131.48795144 180.41513262 + C 7 5 4 1.366619291672 105.73402447 180.63697116 + N 8 7 5 1.336137755871 113.77566324 359.79789138 + H 7 5 4 2.090926244783 154.55507289 14.73795169 + O 2 1 3 1.223497027831 122.59836985 179.72222221 + O 4 1 2 1.231969632832 122.07499533 178.09898882 + C 10 7 5 1.106323702464 41.13169432 332.55131784 + C 1 2 3 1.460854342909 115.68729587 180.26540827 + H 8 7 5 1.098491829720 121.42304878 180.26158430 + H 14 1 2 1.104160394343 109.10784180 37.15739146 + H 14 1 2 1.110055207523 111.14496820 277.82110890 + H 14 1 2 1.103918964261 107.91038812 158.85350798 + H 13 10 7 1.104580725512 110.03285806 120.51954603 + H 13 10 7 1.108582355764 109.26110562 238.79430114 + H 3 2 1 1.021600667393 116.63497358 179.97610617 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.676701021593 0.00000000 0.00000000 + N 2 1 0 2.634070481997 115.06936012 0.00000000 + C 1 2 3 2.699343720709 127.52787609 3.35116926 + C 4 1 2 2.723781383026 111.11514475 357.28887567 + C 3 2 1 2.593720908677 122.46560123 357.82715767 + N 5 4 1 2.623241362030 131.48795144 180.41513262 + C 7 5 4 2.582536190594 105.73402447 180.63697116 + N 8 7 5 2.524934435788 113.77566324 359.79789138 + H 7 5 4 3.951277968869 154.55507289 14.73795169 + O 2 1 3 2.312074308267 122.59836985 179.72222221 + O 4 1 2 2.328085211360 122.07499533 178.09898882 + C 10 7 5 2.090648813122 41.13169432 332.55131784 + C 1 2 3 2.760614629647 115.68729587 180.26540827 + H 8 7 5 2.075848718522 121.42304878 180.26158430 + H 14 1 2 2.086560753231 109.10784180 37.15739146 + H 14 1 2 2.097700335751 111.14496820 277.82110890 + H 14 1 2 2.086104516496 107.91038812 158.85350798 + H 13 10 7 2.087355064027 110.03285806 120.51954603 + H 13 10 7 2.094917049291 109.26110562 238.79430114 + H 3 2 1 1.930545479604 116.63497358 179.97610617 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4571 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11759 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1647 shell pairs + la=1 lb=1: 531 shell pairs + la=2 lb=0: 593 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 78 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.231803914643 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.107e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103846 +Total number of batches ... 1634 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.0 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8871815517917412 0.00e+00 1.32e-04 4.86e-03 2.10e-02 0.700 1.7 + 2 -639.8877197126490728 -5.38e-04 1.22e-04 4.50e-03 1.62e-02 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -639.8881317759011154 -4.12e-04 9.34e-05 3.40e-03 1.18e-02 0.700 1.3 + 4 -639.8884225970754187 -2.91e-04 2.28e-04 8.22e-03 8.38e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8891013539467849 -6.79e-04 1.22e-05 3.86e-04 2.61e-04 1.7 + *** Restarting incremental Fock matrix formation *** + 6 -639.8891014090389717 -5.51e-08 2.91e-05 1.10e-03 9.37e-05 2.1 + 7 -639.8890980595145948 3.35e-06 2.25e-05 8.69e-04 3.59e-04 1.6 + 8 -639.8891018357882103 -3.78e-06 4.12e-06 1.21e-04 2.47e-05 1.5 + 9 -639.8891017637755567 7.20e-08 3.02e-06 1.01e-04 7.06e-05 1.2 + 10 -639.8891018426878645 -7.89e-08 1.31e-06 5.06e-05 4.58e-06 1.4 + 11 -639.8891018378720901 4.82e-09 8.44e-07 3.03e-05 9.68e-06 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88910184631652 Eh -17412.26768 eV + +Components: +Nuclear Repulsion : 806.23180391464314 Eh 21938.68273 eV +Electronic Energy : -1446.12090576095966 Eh -39350.95041 eV +One Electron Energy: -2470.43869680918078 Eh -67224.05455 eV +Two Electron Energy: 1024.31779104822112 Eh 27873.10414 eV + +Virial components: +Potential Energy : -1273.72782680658611 Eh -34659.89624 eV +Kinetic Energy : 633.83872496026970 Eh 17247.62856 eV +Virial Ratio : 2.00954560939208 + +DFT components: +N(Alpha) : 47.000017215232 electrons +N(Beta) : 47.000017215232 electrons +N(Total) : 94.000034430464 electrons +E(X) : -81.785956242729 Eh +E(C) : -3.209107246795 Eh +E(XC) : -84.995063489525 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.8158e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0297e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.4426e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6091e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.6817e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7781e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 18 sec +Finished LeanSCF after 18.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025375596 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914477442015 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000333811 0.000124142 -0.000028065 + 2 C : 0.000339979 -0.000240447 -0.000056378 + 3 N : 0.000145457 -0.000391265 -0.000059603 + 4 C : 0.000173658 0.000346288 0.000010414 + 5 C : -0.000351404 -0.000107737 0.000021234 + 6 C : -0.000560449 -0.000177072 0.000038502 + 7 N : -0.000342802 -0.000019181 0.000030372 + 8 C : 0.000085533 -0.000159218 -0.000029118 + 9 N : -0.000296204 -0.000387420 -0.000011252 + 10 H : -0.000077927 0.000074906 0.000010686 + 11 O : 0.000347952 -0.000276311 -0.000059469 + 12 O : 0.000136631 0.000517699 0.000026248 + 13 C : -0.000401592 0.000365458 0.000089971 + 14 C : 0.000418876 0.000260477 -0.000018872 + 15 H : -0.000087579 -0.000060332 0.000002180 + 16 H : 0.000092417 0.000029799 -0.000022322 + 17 H : 0.000104392 0.000054286 0.000031539 + 18 H : 0.000068063 0.000073540 -0.000009786 + 19 H : -0.000087164 0.000098772 -0.000001869 + 20 H : -0.000091729 0.000088915 0.000058498 + 21 H : 0.000050081 -0.000215301 -0.000022908 + +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 ... 0.0016384024 +RMS gradient ... 0.0002064193 +MAX gradient ... 0.0005604493 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.001409116 -0.001185972 -0.001496842 + 2 C : 0.000902828 -0.001105087 -0.000344567 + 3 N : 0.000301360 0.002441525 0.000335541 + 4 C : 0.000280168 0.000633767 0.001803923 + 5 C : 0.000626323 -0.000364919 -0.000592947 + 6 C : -0.000127986 -0.000573259 -0.000525741 + 7 N : -0.001168846 -0.000106143 -0.000121947 + 8 C : 0.000809023 0.000368649 0.000329472 + 9 N : -0.000612245 -0.000437161 0.000193117 + 10 H : -0.000251993 -0.000250511 -0.000076967 + 11 O : 0.000261447 -0.000101449 0.000323934 + 12 O : 0.000116339 0.000173309 -0.000229330 + 13 C : 0.001274986 0.000537459 -0.000244389 + 14 C : -0.000074701 -0.000090923 0.000199775 + 15 H : -0.000068185 -0.000166575 -0.000062725 + 16 H : -0.000058615 -0.000117631 0.000067144 + 17 H : 0.000048923 0.000490992 0.000048453 + 18 H : 0.000089664 0.000077343 0.000068149 + 19 H : -0.000393138 -0.000058770 0.000304157 + 20 H : -0.000241047 0.000015672 0.000018567 + 21 H : -0.000305189 -0.000180316 0.000003222 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000020667 0.0000804360 -0.0004556193 + +Norm of the Cartesian gradient ... 0.0050276026 +RMS gradient ... 0.0006334184 +MAX gradient ... 0.0024415248 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.206 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.435 sec ( 3.6%) +RI-J Coulomb gradient .... 2.491 sec ( 20.4%) +XC gradient .... 9.247 sec ( 75.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914477442 Eh +Current gradient norm .... 0.005027603 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 .... 0.995497324 +Lowest eigenvalues of augmented Hessian: + -0.000118977 0.008858023 0.014105832 0.016914888 0.017159772 +Length of the computed step .... 0.095218391 +The final length of the internal step .... 0.095218391 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0092923634 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0111748776 RMS(Int)= 1.0601491404 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000060028 +Previously predicted energy change .... -0.000266634 +Actually observed energy change .... -0.000311166 +Ratio of predicted to observed change .... 1.167015253 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003111662 0.0000050000 NO + RMS gradient 0.0003113003 0.0001000000 NO + MAX gradient 0.0012132222 0.0003000000 NO + RMS step 0.0092923634 0.0020000000 NO + MAX step 0.0372704365 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.25 + Max(Dihed) 2.14 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) 1.4164 -0.000009 0.0003 1.4168 + 2. B(N 2,C 1) 1.3939 -0.000557 0.0011 1.3950 + 3. B(C 3,N 0) 1.4284 0.000134 -0.0001 1.4283 + 4. B(C 4,C 3) 1.4414 0.000051 0.0002 1.4415 + 5. B(C 5,C 4) 1.3939 -0.000119 0.0003 1.3942 + 6. B(C 5,N 2) 1.3725 -0.000262 0.0006 1.3731 + 7. B(N 6,C 4) 1.3882 0.000458 -0.0002 1.3879 + 8. B(C 7,N 6) 1.3666 -0.000169 0.0002 1.3669 + 9. B(N 8,C 7) 1.3361 -0.000102 0.0004 1.3365 + 10. B(N 8,C 5) 1.3590 0.000324 -0.0001 1.3589 + 11. B(O 10,C 1) 1.2235 0.000245 -0.0003 1.2232 + 12. B(O 11,C 3) 1.2320 0.000146 -0.0002 1.2318 + 13. B(C 12,H 9) 1.1063 0.000284 -0.0008 1.1056 + 14. B(C 12,N 6) 1.4530 0.000038 0.0004 1.4534 + 15. B(C 13,N 0) 1.4609 0.000196 0.0002 1.4610 + 16. B(H 14,C 7) 1.0985 0.000078 -0.0002 1.0983 + 17. B(H 15,C 13) 1.1042 -0.000037 0.0000 1.1042 + 18. B(H 16,C 13) 1.1101 0.000074 -0.0003 1.1098 + 19. B(H 17,C 13) 1.1039 0.000037 -0.0002 1.1037 + 20. B(H 18,C 12) 1.1046 -0.000381 0.0009 1.1055 + 21. B(H 19,C 12) 1.1086 -0.000020 0.0001 1.1087 + 22. B(H 20,N 2) 1.0216 0.000149 -0.0001 1.0215 + 23. A(C 1,N 0,C 3) 127.53 0.000871 -0.10 127.43 + 24. A(C 3,N 0,C 13) 116.72 -0.000933 0.25 116.97 + 25. A(C 1,N 0,C 13) 115.69 0.000049 0.05 115.74 + 26. A(N 0,C 1,N 2) 115.07 -0.001213 0.23 115.30 + 27. A(N 0,C 1,O 10) 122.60 0.000562 -0.13 122.47 + 28. A(N 2,C 1,O 10) 122.33 0.000651 -0.14 122.19 + 29. A(C 1,N 2,C 5) 122.47 0.001101 -0.20 122.27 + 30. A(C 5,N 2,H 20) 120.86 -0.000857 0.20 121.07 + 31. A(C 1,N 2,H 20) 116.63 -0.000244 -0.01 116.62 + 32. A(C 4,C 3,O 11) 126.80 0.000358 -0.07 126.73 + 33. A(N 0,C 3,C 4) 111.12 -0.000389 0.11 111.23 + 34. A(N 0,C 3,O 11) 122.07 0.000027 -0.02 122.05 + 35. A(C 3,C 4,N 6) 131.49 0.000126 -0.00 131.49 + 36. A(C 3,C 4,C 5) 123.66 -0.000083 0.02 123.68 + 37. A(C 5,C 4,N 6) 104.85 -0.000044 -0.01 104.84 + 38. A(N 2,C 5,C 4) 120.09 -0.000299 0.03 120.11 + 39. A(C 4,C 5,N 8) 112.17 0.000130 -0.03 112.14 + 40. A(N 2,C 5,N 8) 127.74 0.000168 -0.01 127.74 + 41. A(C 7,N 6,C 12) 128.01 0.000095 0.02 128.03 + 42. A(C 4,N 6,C 12) 126.20 0.000110 -0.08 126.12 + 43. A(C 4,N 6,C 7) 105.73 -0.000211 0.07 105.81 + 44. A(N 6,C 7,N 8) 113.78 0.000399 -0.10 113.68 + 45. A(N 8,C 7,H 14) 124.80 -0.000377 0.14 124.94 + 46. A(N 6,C 7,H 14) 121.42 -0.000023 -0.05 121.38 + 47. A(C 5,N 8,C 7) 103.47 -0.000274 0.07 103.55 + 48. A(N 6,C 12,H 18) 109.95 0.000609 -0.25 109.70 + 49. A(N 6,C 12,H 9) 108.81 -0.000588 0.04 108.86 + 50. A(H 18,C 12,H 19) 107.89 -0.000033 0.09 107.97 + 51. A(H 9,C 12,H 19) 109.26 -0.000123 0.11 109.37 + 52. A(N 6,C 12,H 19) 110.89 0.000206 -0.14 110.75 + 53. A(H 9,C 12,H 18) 110.03 -0.000067 0.12 110.16 + 54. A(H 16,C 13,H 17) 108.60 -0.000306 0.09 108.68 + 55. A(H 15,C 13,H 17) 111.82 -0.000015 0.08 111.90 + 56. A(N 0,C 13,H 17) 107.91 0.000065 0.00 107.91 + 57. A(H 15,C 13,H 16) 108.28 0.000003 -0.06 108.22 + 58. A(N 0,C 13,H 16) 111.14 0.000490 -0.15 111.00 + 59. A(N 0,C 13,H 15) 109.11 -0.000227 0.04 109.15 + 60. D(O 10,C 1,N 0,C 3) -176.93 0.000396 -2.14 -179.06 + 61. D(N 2,C 1,N 0,C 3) 3.35 0.000248 -1.75 1.60 + 62. D(O 10,C 1,N 0,C 13) -0.01 0.000066 -0.29 -0.30 + 63. D(N 2,C 1,N 0,C 13) -179.73 -0.000082 0.09 -179.64 + 64. D(H 20,N 2,C 1,N 0) 179.98 0.000042 0.76 180.73 + 65. D(H 20,N 2,C 1,O 10) 0.25 -0.000106 1.14 1.39 + 66. D(C 5,N 2,C 1,O 10) 178.10 -0.000116 1.00 179.10 + 67. D(C 5,N 2,C 1,N 0) -2.17 0.000032 0.61 -1.56 + 68. D(O 11,C 3,N 0,C 13) 1.21 0.000230 -1.14 0.07 + 69. D(O 11,C 3,N 0,C 1) 178.10 -0.000076 0.70 178.80 + 70. D(C 4,C 3,N 0,C 1) -2.71 -0.000386 1.93 -0.78 + 71. D(C 4,C 3,N 0,C 13) -179.60 -0.000080 0.09 -179.51 + 72. D(N 6,C 4,C 3,N 0) -179.58 0.000148 -0.64 -180.23 + 73. D(C 5,C 4,C 3,O 11) -179.88 -0.000106 0.29 -179.59 + 74. D(C 5,C 4,C 3,N 0) 0.98 0.000226 -1.03 -0.05 + 75. D(N 6,C 4,C 3,O 11) -0.44 -0.000184 0.68 0.23 + 76. D(N 8,C 5,C 4,N 6) -0.06 -0.000114 0.29 0.23 + 77. D(N 2,C 5,C 4,N 6) -179.71 0.000042 -0.26 -179.97 + 78. D(N 2,C 5,C 4,C 3) -0.14 -0.000018 0.04 -0.11 + 79. D(N 8,C 5,N 2,H 20) -1.05 0.000078 -0.66 -1.71 + 80. D(N 8,C 5,N 2,C 1) -178.81 0.000073 -0.51 -179.32 + 81. D(N 8,C 5,C 4,C 3) 179.50 -0.000174 0.59 180.09 + 82. D(C 4,C 5,N 2,H 20) 178.53 -0.000106 -0.01 178.52 + 83. D(C 4,C 5,N 2,C 1) 0.77 -0.000111 0.14 0.91 + 84. D(C 12,N 6,C 4,C 5) 177.63 -0.000006 -0.00 177.62 + 85. D(C 12,N 6,C 4,C 3) -1.89 0.000062 -0.34 -2.22 + 86. D(C 7,N 6,C 4,C 5) 0.15 0.000121 -0.29 -0.14 + 87. D(C 7,N 6,C 4,C 3) -179.36 0.000188 -0.62 -179.99 + 88. D(H 14,C 7,N 6,C 4) -179.74 -0.000037 0.09 -179.64 + 89. D(N 8,C 7,N 6,C 12) -177.62 0.000032 -0.09 -177.71 + 90. D(N 8,C 7,N 6,C 4) -0.20 -0.000098 0.18 -0.02 + 91. D(H 14,C 7,N 6,C 12) 2.85 0.000093 -0.18 2.67 + 92. D(C 5,N 8,C 7,H 14) 179.68 -0.000034 0.08 179.75 + 93. D(C 5,N 8,C 7,N 6) 0.16 0.000027 0.00 0.16 + 94. D(C 7,N 8,C 5,C 4) -0.05 0.000057 -0.19 -0.24 + 95. D(C 7,N 8,C 5,N 2) 179.56 -0.000116 0.41 179.96 + 96. D(H 19,C 12,N 6,C 4) -74.00 -0.000324 0.09 -73.91 + 97. D(H 18,C 12,N 6,C 7) -137.86 -0.000008 0.29 -137.58 + 98. D(H 18,C 12,N 6,C 4) 45.22 0.000154 -0.05 45.17 + 99. D(H 9,C 12,N 6,C 7) -17.29 -0.000085 0.31 -16.98 + 100. D(H 9,C 12,N 6,C 4) 165.79 0.000077 -0.02 165.77 + 101. D(H 17,C 13,N 0,C 1) 158.85 -0.000091 0.40 159.26 + 102. D(H 16,C 13,N 0,C 3) 95.08 -0.000376 2.08 97.16 + 103. D(H 16,C 13,N 0,C 1) -82.18 -0.000138 0.42 -81.76 + 104. D(H 15,C 13,N 0,C 3) -145.58 -0.000216 1.94 -143.64 + 105. D(H 15,C 13,N 0,C 1) 37.16 0.000023 0.28 37.44 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.544 %) +Internal coordinates : 0.000 s ( 0.643 %) +B/P matrices and projection : 0.004 s (58.691 %) +Hessian update/contruction : 0.000 s ( 7.470 %) +Making the step : 0.001 s (16.920 %) +Converting the step to Cartesian: 0.000 s ( 2.127 %) +Storing new data : 0.000 s ( 0.841 %) +Checking convergence : 0.000 s ( 1.072 %) +Final printing : 0.001 s (11.675 %) +Total time : 0.006 s + +Time for energy+gradient : 31.980 s +Time for complete geometry iter : 32.016 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.539603 0.663010 -0.143250 + C 1.710749 -0.736708 -0.279824 + N 0.535321 -1.487330 -0.246534 + C 0.315093 1.371607 0.052832 + C -0.809680 0.470587 0.084059 + C -0.697406 -0.911590 -0.060511 + N -2.168012 0.701170 0.251666 + C -2.764067 -0.527554 0.194568 + N -1.904272 -1.532832 0.003753 + H -3.883968 1.894251 0.326654 + O 2.809720 -1.252757 -0.429057 + O 0.281765 2.596207 0.181133 + C -2.795026 1.990214 0.491719 + C 2.764736 1.457961 -0.184641 + H -3.852057 -0.640526 0.293526 + H 3.456961 1.018340 -0.924117 + H 3.269607 1.462188 0.803660 + H 2.488309 2.494360 -0.444862 + H -2.370554 2.744800 -0.195719 + H -2.608841 2.330466 1.530337 + H 0.636545 -2.500248 -0.331599 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.909429 1.252908 -0.270704 + 1 C 6.0000 0 12.011 3.232847 -1.392177 -0.528791 + 2 N 7.0000 0 14.007 1.011611 -2.810647 -0.465882 + 3 C 6.0000 0 12.011 0.595440 2.591961 0.099838 + 4 C 6.0000 0 12.011 -1.530074 0.889281 0.158849 + 5 C 6.0000 0 12.011 -1.317907 -1.722655 -0.114350 + 6 N 7.0000 0 14.007 -4.096949 1.325020 0.475580 + 7 C 6.0000 0 12.011 -5.223329 -0.996933 0.367680 + 8 N 7.0000 0 14.007 -3.598552 -2.896633 0.007092 + 9 H 1.0000 0 1.008 -7.339635 3.579616 0.617286 + 10 O 8.0000 0 15.999 5.309601 -2.367367 -0.810800 + 11 O 8.0000 0 15.999 0.532458 4.906120 0.342292 + 12 C 6.0000 0 12.011 -5.281834 3.760960 0.929213 + 13 C 6.0000 0 12.011 5.224594 2.755147 -0.348922 + 14 H 1.0000 0 1.008 -7.279332 -1.210419 0.554684 + 15 H 1.0000 0 1.008 6.532710 1.924384 -1.746328 + 16 H 1.0000 0 1.008 6.178661 2.763136 1.518698 + 17 H 1.0000 0 1.008 4.702223 4.713657 -0.840668 + 18 H 1.0000 0 1.008 -4.479699 5.186919 -0.369856 + 19 H 1.0000 0 1.008 -4.929995 4.403942 2.891918 + 20 H 1.0000 0 1.008 1.202896 -4.724784 -0.626631 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.416741169703 0.00000000 0.00000000 + N 2 1 0 1.395052363099 115.30967092 0.00000000 + C 1 2 3 1.428279318440 127.37002577 1.56789437 + C 4 1 2 1.441501927336 111.21262012 359.21327837 + C 3 2 1 1.373207946791 122.27714815 358.42559796 + N 5 4 1 1.387921282201 131.48436516 179.81537490 + C 7 5 4 1.366859860288 105.80643956 180.01521979 + N 8 7 5 1.336503201351 113.67729056 0.00000000 + H 7 5 4 2.091308198327 154.44010649 14.32407431 + O 2 1 3 1.223238840190 122.48592179 179.34964129 + O 4 1 2 1.231753536524 122.05514558 178.81496678 + C 10 7 5 1.105553838625 41.12157326 332.60613330 + C 1 2 3 1.461030764935 115.69221757 180.33663557 + H 8 7 5 1.098306619072 121.37794283 180.36581355 + H 14 1 2 1.104203740073 109.14908022 37.44580233 + H 14 1 2 1.109798190896 110.99664125 278.24772364 + H 14 1 2 1.103743170371 107.91317650 159.25960964 + H 13 10 7 1.105507095871 110.15717989 120.31770019 + H 13 10 7 1.108676866537 109.38538203 238.84836196 + H 3 2 1 1.021510984456 116.61895227 180.73909274 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.677252813390 0.00000000 0.00000000 + N 2 1 0 2.636266908737 115.30967092 0.00000000 + C 1 2 3 2.699056754595 127.37002577 1.56789437 + C 4 1 2 2.724043864184 111.21262012 359.21327837 + C 3 2 1 2.594986944359 122.27714815 358.42559796 + N 5 4 1 2.622791118801 131.48436516 179.81537490 + C 7 5 4 2.582990799395 105.80643956 180.01521979 + N 8 7 5 2.525625027662 113.67729056 0.00000000 + H 7 5 4 3.951999756461 154.44010649 14.32407431 + O 2 1 3 2.311586404335 122.48592179 179.34964129 + O 4 1 2 2.327676848519 122.05514558 178.81496678 + C 10 7 5 2.089193981306 41.12157326 332.60613330 + C 1 2 3 2.760948018960 115.69221757 180.33663557 + H 8 7 5 2.075498721119 121.37794283 180.36581355 + H 14 1 2 2.086642664789 109.14908022 37.44580233 + H 14 1 2 2.097214644714 110.99664125 278.24772364 + H 14 1 2 2.085772314187 107.91317650 159.25960964 + H 13 10 7 2.089105650303 110.15717989 120.31770019 + H 13 10 7 2.095095648769 109.38538203 238.84836196 + H 3 2 1 1.930376003413 116.61895227 180.73909274 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4572 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11757 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1647 shell pairs + la=1 lb=1: 531 shell pairs + la=2 lb=0: 594 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 78 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.166377653092 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.141e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103864 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4946 +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: 44.1 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8887378793414200 0.00e+00 1.03e-04 2.51e-03 8.24e-03 0.700 1.7 + 2 -639.8888552552595002 -1.17e-04 9.26e-05 2.14e-03 6.38e-03 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -639.8889450927578082 -8.98e-05 7.09e-05 1.67e-03 4.63e-03 0.700 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -639.8890085188514831 -6.34e-05 1.72e-04 4.03e-03 3.29e-03 1.4 + *** Restarting incremental Fock matrix formation *** + 5 -639.8891565385341664 -1.48e-04 8.42e-06 1.87e-04 5.47e-05 2.1 + 6 -639.8891565737325209 -3.52e-08 6.04e-06 2.33e-04 7.61e-05 1.5 + 7 -639.8891565899451734 -1.62e-08 5.15e-06 8.47e-05 5.04e-05 1.5 + 8 -639.8891566465593996 -5.66e-08 2.85e-06 1.07e-04 1.54e-05 1.4 + 9 -639.8891566344590274 1.21e-08 2.45e-06 8.19e-05 2.40e-05 1.4 + 10 -639.8891566549394838 -2.05e-08 1.25e-06 4.67e-05 7.65e-06 1.1 + 11 -639.8891566582695987 -3.33e-09 8.27e-07 2.95e-05 1.09e-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 : -639.88915665953630 Eh -17412.26918 eV + +Components: +Nuclear Repulsion : 806.16637765309213 Eh 21936.90239 eV +Electronic Energy : -1446.05553431262842 Eh -39349.17156 eV +One Electron Energy: -2470.31455198613594 Eh -67220.67639 eV +Two Electron Energy: 1024.25901767350751 Eh 27871.50483 eV + +Virial components: +Potential Energy : -1273.72253294166899 Eh -34659.75219 eV +Kinetic Energy : 633.83337628213269 Eh 17247.48301 eV +Virial Ratio : 2.00955421504138 + +DFT components: +N(Alpha) : 47.000015833420 electrons +N(Beta) : 47.000015833420 electrons +N(Total) : 94.000031666840 electrons +E(X) : -81.784881565400 Eh +E(C) : -3.209030568622 Eh +E(XC) : -84.993912134023 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.3301e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9538e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.2668e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2893e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0877e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8255e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 17 sec +Finished LeanSCF after 17.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025374362 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914531021228 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000334916 0.000124907 -0.000025293 + 2 C : 0.000340063 -0.000240032 -0.000056864 + 3 N : 0.000145541 -0.000392370 -0.000058789 + 4 C : 0.000172685 0.000346928 0.000008274 + 5 C : -0.000345578 -0.000103990 0.000021527 + 6 C : -0.000545955 -0.000181902 0.000037052 + 7 N : -0.000343990 -0.000017947 0.000031353 + 8 C : 0.000066601 -0.000160434 -0.000025894 + 9 N : -0.000296101 -0.000387495 -0.000010418 + 10 H : -0.000078158 0.000074921 0.000010598 + 11 O : 0.000347543 -0.000275464 -0.000063513 + 12 O : 0.000135373 0.000517987 0.000024151 + 13 C : -0.000400733 0.000365917 0.000089117 + 14 C : 0.000419263 0.000259859 -0.000018005 + 15 H : -0.000088283 -0.000060335 0.000002136 + 16 H : 0.000092476 0.000029944 -0.000022430 + 17 H : 0.000104569 0.000053741 0.000031715 + 18 H : 0.000067926 0.000073416 -0.000008999 + 19 H : -0.000086990 0.000098607 -0.000001889 + 20 H : -0.000091763 0.000089030 0.000058357 + 21 H : 0.000050595 -0.000215288 -0.000022186 + +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 ... 0.0016321609 +RMS gradient ... 0.0002056329 +MAX gradient ... 0.0005459552 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000302556 -0.000370169 -0.000063489 + 2 C : 0.000996264 -0.000703555 0.000841598 + 3 N : 0.000165186 0.000619770 -0.000493381 + 4 C : -0.000212620 0.000822495 -0.001284154 + 5 C : 0.000323328 0.000216642 -0.000303091 + 6 C : 0.000088125 -0.000318159 0.000343051 + 7 N : -0.000625359 -0.000253802 0.000411060 + 8 C : -0.000327440 0.000140825 0.000079122 + 9 N : -0.000295291 -0.000236939 -0.000168881 + 10 H : 0.000169612 -0.000237526 -0.000022986 + 11 O : -0.000344471 0.000178255 -0.000447741 + 12 O : 0.000261132 -0.000460618 0.000743419 + 13 C : 0.000039096 0.000450237 0.000168851 + 14 C : 0.000163827 0.000242027 -0.000181825 + 15 H : -0.000001064 0.000023525 -0.000101179 + 16 H : -0.000075925 -0.000185634 0.000183346 + 17 H : -0.000077697 0.000388510 -0.000026977 + 18 H : 0.000176158 0.000023867 0.000124992 + 19 H : 0.000101893 0.000010421 -0.000249573 + 20 H : -0.000069345 -0.000156935 0.000159246 + 21 H : -0.000152854 -0.000193239 0.000288592 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000277056 0.0000791974 -0.0004615558 + +Norm of the Cartesian gradient ... 0.0030059352 +RMS gradient ... 0.0003787122 +MAX gradient ... 0.0012841542 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.315 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.436 sec ( 3.5%) +RI-J Coulomb gradient .... 2.480 sec ( 20.1%) +XC gradient .... 9.367 sec ( 76.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914531021 Eh +Current gradient norm .... 0.003005935 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 .... 0.997221493 +Lowest eigenvalues of augmented Hessian: + -0.000071279 0.005908640 0.014722338 0.016882899 0.017331451 +Length of the computed step .... 0.074701147 +The final length of the internal step .... 0.074701147 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0072900855 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0137166213 RMS(Int)= 1.4989917853 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000035839 +Previously predicted energy change .... -0.000060028 +Actually observed energy change .... -0.000053579 +Ratio of predicted to observed change .... 0.892568928 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000535792 0.0000050000 NO + RMS gradient 0.0002046060 0.0001000000 NO + MAX gradient 0.0005090734 0.0003000000 NO + RMS step 0.0072900855 0.0020000000 NO + MAX step 0.0329232500 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.23 + Max(Dihed) 1.89 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) 1.4167 0.000334 -0.0002 1.4166 + 2. B(N 2,C 1) 1.3951 0.000222 0.0005 1.3956 + 3. B(C 3,N 0) 1.4283 0.000192 -0.0003 1.4280 + 4. B(C 4,C 3) 1.4415 0.000252 -0.0002 1.4413 + 5. B(C 5,C 4) 1.3942 0.000168 0.0001 1.3943 + 6. B(C 5,N 2) 1.3732 0.000271 0.0002 1.3734 + 7. B(N 6,C 4) 1.3879 0.000509 -0.0006 1.3873 + 8. B(C 7,N 6) 1.3669 0.000027 0.0001 1.3670 + 9. B(N 8,C 7) 1.3365 0.000244 0.0000 1.3365 + 10. B(N 8,C 5) 1.3589 0.000497 -0.0004 1.3585 + 11. B(O 10,C 1) 1.2232 -0.000330 0.0000 1.2233 + 12. B(O 11,C 3) 1.2318 -0.000387 0.0001 1.2318 + 13. B(C 12,H 9) 1.1056 -0.000140 -0.0003 1.1053 + 14. B(C 12,N 6) 1.4534 -0.000046 0.0001 1.4535 + 15. B(C 13,N 0) 1.4610 0.000414 -0.0004 1.4606 + 16. B(H 14,C 7) 1.0983 -0.000012 -0.0001 1.0982 + 17. B(H 15,C 13) 1.1042 -0.000099 0.0002 1.1044 + 18. B(H 16,C 13) 1.1098 -0.000058 -0.0001 1.1097 + 19. B(H 17,C 13) 1.1037 -0.000047 -0.0000 1.1037 + 20. B(H 18,C 12) 1.1055 0.000198 0.0005 1.1060 + 21. B(H 19,C 12) 1.1087 0.000087 -0.0000 1.1086 + 22. B(H 20,N 2) 1.0215 0.000152 -0.0002 1.0213 + 23. A(C 1,N 0,C 3) 127.37 0.000165 -0.10 127.27 + 24. A(C 3,N 0,C 13) 116.93 -0.000362 0.18 117.11 + 25. A(C 1,N 0,C 13) 115.69 0.000196 -0.01 115.68 + 26. A(N 0,C 1,N 2) 115.31 -0.000380 0.23 115.54 + 27. A(N 0,C 1,O 10) 122.49 0.000190 -0.08 122.40 + 28. A(N 2,C 1,O 10) 122.20 0.000188 -0.09 122.11 + 29. A(C 1,N 2,C 5) 122.28 0.000348 -0.14 122.14 + 30. A(C 5,N 2,H 20) 121.06 -0.000361 0.15 121.21 + 31. A(C 1,N 2,H 20) 116.62 0.000007 -0.01 116.61 + 32. A(C 4,C 3,O 11) 126.73 0.000166 -0.07 126.66 + 33. A(N 0,C 3,C 4) 111.21 0.000048 0.04 111.26 + 34. A(N 0,C 3,O 11) 122.06 -0.000217 0.01 122.06 + 35. A(C 3,C 4,N 6) 131.48 0.000162 -0.03 131.45 + 36. A(C 3,C 4,C 5) 123.68 -0.000058 0.02 123.70 + 37. A(C 5,C 4,N 6) 104.83 -0.000104 0.01 104.84 + 38. A(N 2,C 5,C 4) 120.13 -0.000126 0.07 120.20 + 39. A(C 4,C 5,N 8) 112.13 -0.000048 -0.02 112.11 + 40. A(N 2,C 5,N 8) 127.73 0.000174 -0.04 127.69 + 41. A(C 7,N 6,C 12) 128.03 0.000026 -0.01 128.02 + 42. A(C 4,N 6,C 12) 126.12 -0.000185 -0.01 126.11 + 43. A(C 4,N 6,C 7) 105.81 0.000160 0.02 105.83 + 44. A(N 6,C 7,N 8) 113.68 -0.000082 -0.05 113.63 + 45. A(N 8,C 7,H 14) 124.94 0.000049 0.06 125.01 + 46. A(N 6,C 7,H 14) 121.38 0.000034 -0.01 121.36 + 47. A(C 5,N 8,C 7) 103.55 0.000073 0.04 103.58 + 48. A(N 6,C 12,H 18) 109.70 -0.000088 -0.11 109.58 + 49. A(N 6,C 12,H 9) 108.86 -0.000398 0.13 108.99 + 50. A(H 18,C 12,H 19) 107.97 0.000277 -0.06 107.92 + 51. A(H 9,C 12,H 19) 109.39 0.000104 0.05 109.44 + 52. A(N 6,C 12,H 19) 110.76 -0.000068 -0.05 110.72 + 53. A(H 9,C 12,H 18) 110.16 0.000182 0.02 110.18 + 54. A(H 16,C 13,H 17) 108.68 -0.000316 0.12 108.80 + 55. A(H 15,C 13,H 17) 111.90 0.000061 0.01 111.91 + 56. A(N 0,C 13,H 17) 107.91 0.000246 -0.03 107.88 + 57. A(H 15,C 13,H 16) 108.22 0.000026 -0.04 108.18 + 58. A(N 0,C 13,H 16) 111.00 0.000242 -0.12 110.88 + 59. A(N 0,C 13,H 15) 109.15 -0.000254 0.06 109.21 + 60. D(O 10,C 1,N 0,C 3) -179.08 -0.000226 -0.46 -179.54 + 61. D(N 2,C 1,N 0,C 3) 1.57 0.000067 -1.08 0.49 + 62. D(O 10,C 1,N 0,C 13) -0.31 -0.000285 0.66 0.35 + 63. D(N 2,C 1,N 0,C 13) -179.66 0.000009 0.05 -179.61 + 64. D(H 20,N 2,C 1,N 0) -179.26 0.000014 0.29 -178.97 + 65. D(H 20,N 2,C 1,O 10) 1.39 0.000307 -0.33 1.06 + 66. D(C 5,N 2,C 1,O 10) 179.07 0.000142 0.04 179.11 + 67. D(C 5,N 2,C 1,N 0) -1.57 -0.000150 0.65 -0.92 + 68. D(O 11,C 3,N 0,C 13) 0.06 -0.000403 0.52 0.58 + 69. D(O 11,C 3,N 0,C 1) 178.81 -0.000457 1.64 180.46 + 70. D(C 4,C 3,N 0,C 1) -0.79 0.000062 0.84 0.05 + 71. D(C 4,C 3,N 0,C 13) -179.54 0.000115 -0.29 -179.83 + 72. D(N 6,C 4,C 3,N 0) 179.82 -0.000271 0.34 180.16 + 73. D(C 5,C 4,C 3,O 11) -179.59 0.000417 -1.09 -180.68 + 74. D(C 5,C 4,C 3,N 0) -0.01 -0.000133 -0.22 -0.23 + 75. D(N 6,C 4,C 3,O 11) 0.24 0.000279 -0.53 -0.29 + 76. D(N 8,C 5,C 4,N 6) 0.24 0.000193 -0.26 -0.02 + 77. D(N 2,C 5,C 4,N 6) -179.94 0.000173 -0.52 -180.46 + 78. D(N 2,C 5,C 4,C 3) -0.08 0.000066 -0.08 -0.16 + 79. D(N 8,C 5,N 2,H 20) -1.70 -0.000092 -0.06 -1.77 + 80. D(N 8,C 5,N 2,C 1) -179.29 0.000070 -0.42 -179.71 + 81. D(N 8,C 5,C 4,C 3) -179.89 0.000086 0.17 -179.72 + 82. D(C 4,C 5,N 2,H 20) 178.52 -0.000068 0.23 178.75 + 83. D(C 4,C 5,N 2,C 1) 0.93 0.000094 -0.13 0.80 + 84. D(C 12,N 6,C 4,C 5) 177.62 -0.000123 0.25 177.87 + 85. D(C 12,N 6,C 4,C 3) -2.23 -0.000004 -0.23 -2.46 + 86. D(C 7,N 6,C 4,C 5) -0.13 -0.000171 0.25 0.11 + 87. D(C 7,N 6,C 4,C 3) -179.98 -0.000052 -0.24 -180.22 + 88. D(H 14,C 7,N 6,C 4) -179.63 0.000114 -0.21 -179.85 + 89. D(N 8,C 7,N 6,C 12) -177.71 0.000060 -0.15 -177.86 + 90. D(N 8,C 7,N 6,C 4) -0.01 0.000104 -0.13 -0.14 + 91. D(H 14,C 7,N 6,C 12) 2.67 0.000071 -0.23 2.44 + 92. D(C 5,N 8,C 7,H 14) 179.76 0.000003 0.04 179.81 + 93. D(C 5,N 8,C 7,N 6) 0.16 0.000014 -0.04 0.12 + 94. D(C 7,N 8,C 5,C 4) -0.25 -0.000130 0.19 -0.06 + 95. D(C 7,N 8,C 5,N 2) 179.96 -0.000108 0.47 180.42 + 96. D(H 19,C 12,N 6,C 4) -73.92 -0.000217 0.23 -73.69 + 97. D(H 18,C 12,N 6,C 7) -137.57 0.000088 0.08 -137.49 + 98. D(H 18,C 12,N 6,C 4) 45.17 0.000028 0.06 45.23 + 99. D(H 9,C 12,N 6,C 7) -16.97 0.000012 0.12 -16.85 + 100. D(H 9,C 12,N 6,C 4) 165.77 -0.000048 0.10 165.87 + 101. D(H 17,C 13,N 0,C 1) 159.26 -0.000092 0.83 160.09 + 102. D(H 16,C 13,N 0,C 3) 97.15 -0.000230 1.89 99.04 + 103. D(H 16,C 13,N 0,C 1) -81.75 -0.000184 0.87 -80.88 + 104. D(H 15,C 13,N 0,C 3) -143.65 -0.000211 1.81 -141.84 + 105. D(H 15,C 13,N 0,C 1) 37.45 -0.000165 0.80 38.24 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.568 %) +Internal coordinates : 0.000 s ( 0.647 %) +B/P matrices and projection : 0.004 s (59.277 %) +Hessian update/contruction : 0.000 s ( 6.695 %) +Making the step : 0.001 s (17.038 %) +Converting the step to Cartesian: 0.000 s ( 2.179 %) +Storing new data : 0.000 s ( 0.916 %) +Checking convergence : 0.000 s ( 0.979 %) +Final printing : 0.001 s (11.669 %) +Total time : 0.006 s + +Time for energy+gradient : 31.330 s +Time for complete geometry iter : 31.366 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.540287 0.664081 -0.133186 + C 1.708859 -0.734455 -0.282690 + N 0.535392 -1.488686 -0.243554 + C 0.314741 1.371048 0.060414 + C -0.809247 0.469361 0.092937 + C -0.696692 -0.912702 -0.052929 + N -2.167804 0.700401 0.253090 + C -2.764209 -0.528348 0.196299 + N -1.903350 -1.533538 0.009577 + H -3.884121 1.896183 0.318498 + O 2.807750 -1.249374 -0.436632 + O 0.277602 2.597286 0.171455 + C -2.795708 1.990348 0.486266 + C 2.765438 1.457779 -0.182521 + H -3.852336 -0.640606 0.293591 + H 3.443515 1.032554 -0.943444 + H 3.288237 1.439523 0.796177 + H 2.485202 2.499336 -0.416654 + H -2.366931 2.741366 -0.203171 + H -2.610672 2.334803 1.523660 + H 0.638573 -2.500746 -0.333393 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.910721 1.254932 -0.251684 + 1 C 6.0000 0 12.011 3.229275 -1.387918 -0.534207 + 2 N 7.0000 0 14.007 1.011745 -2.813208 -0.460251 + 3 C 6.0000 0 12.011 0.594774 2.590905 0.114167 + 4 C 6.0000 0 12.011 -1.529255 0.886964 0.175626 + 5 C 6.0000 0 12.011 -1.316558 -1.724756 -0.100021 + 6 N 7.0000 0 14.007 -4.096557 1.323566 0.478271 + 7 C 6.0000 0 12.011 -5.223597 -0.998434 0.370952 + 8 N 7.0000 0 14.007 -3.596810 -2.897968 0.018098 + 9 H 1.0000 0 1.008 -7.339925 3.583266 0.601875 + 10 O 8.0000 0 15.999 5.305879 -2.360974 -0.825115 + 11 O 8.0000 0 15.999 0.524591 4.908160 0.324002 + 12 C 6.0000 0 12.011 -5.283123 3.761214 0.918909 + 13 C 6.0000 0 12.011 5.225921 2.754803 -0.344915 + 14 H 1.0000 0 1.008 -7.279860 -1.210570 0.554807 + 15 H 1.0000 0 1.008 6.507301 1.951245 -1.782851 + 16 H 1.0000 0 1.008 6.213868 2.720305 1.504557 + 17 H 1.0000 0 1.008 4.696351 4.723061 -0.787362 + 18 H 1.0000 0 1.008 -4.472851 5.180431 -0.383938 + 19 H 1.0000 0 1.008 -4.933455 4.412139 2.879301 + 20 H 1.0000 0 1.008 1.206728 -4.725726 -0.630021 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.416570193232 0.00000000 0.00000000 + N 2 1 0 1.395499727933 115.50355840 0.00000000 + C 1 2 3 1.428021713142 127.24321332 0.50006014 + C 4 1 2 1.441334411643 111.26025662 0.05625554 + C 3 2 1 1.373363895408 122.11427962 359.07618507 + N 5 4 1 1.387337824666 131.45787415 180.15005610 + C 7 5 4 1.367021576708 105.82759881 179.76664804 + N 8 7 5 1.336543980736 113.62874155 359.85243420 + H 7 5 4 2.092824514665 154.40150973 13.92284714 + O 2 1 3 1.223275096132 122.39529688 179.96223010 + O 4 1 2 1.231815994848 122.06773193 180.46702603 + C 10 7 5 1.105285171448 41.04846633 332.84825037 + C 1 2 3 1.460611276440 115.66456414 180.39132012 + H 8 7 5 1.098220535802 121.36369303 180.15575965 + H 14 1 2 1.104358421658 109.21179231 38.24772148 + H 14 1 2 1.109730845603 110.88116872 279.12777379 + H 14 1 2 1.103717674847 107.87796171 160.08742657 + H 13 10 7 1.105984011997 110.18201326 120.27548104 + H 13 10 7 1.108636877379 109.44243256 238.78562829 + H 3 2 1 1.021266018913 116.62684474 181.03069626 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.676929714685 0.00000000 0.00000000 + N 2 1 0 2.637112305756 115.50355840 0.00000000 + C 1 2 3 2.698569951132 127.24321332 0.50006014 + C 4 1 2 2.723727305401 111.26025662 0.05625554 + C 3 2 1 2.595281644536 122.11427962 359.07618507 + N 5 4 1 2.621688543849 131.45787415 180.15005610 + C 7 5 4 2.583296399139 105.82759881 179.76664804 + N 8 7 5 2.525702089532 113.62874155 359.85243420 + H 7 5 4 3.954865179074 154.40150973 13.92284714 + O 2 1 3 2.311654918136 122.39529688 179.96223010 + O 4 1 2 2.327794877646 122.06773193 180.46702603 + C 10 7 5 2.088686273921 41.04846633 332.84825037 + C 1 2 3 2.760155300589 115.66456414 180.39132012 + H 8 7 5 2.075336047314 121.36369303 180.15575965 + H 14 1 2 2.086934970624 109.21179231 38.24772148 + H 14 1 2 2.097087380555 110.88116872 279.12777379 + H 14 1 2 2.085724134628 107.87796171 160.08742657 + H 13 10 7 2.090006891170 110.18201326 120.27548104 + H 13 10 7 2.095020080212 109.44243256 238.78562829 + H 3 2 1 1.929913085626 116.62684474 181.03069626 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4573 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11756 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1647 shell pairs + la=1 lb=1: 531 shell pairs + la=2 lb=0: 594 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 79 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.242898263666 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.152e-04 +Time for diagonalization ... 0.007 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103865 +Total number of batches ... 1634 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4946 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8887950690590287 0.00e+00 7.06e-05 2.03e-03 7.12e-03 0.700 1.7 + 2 -639.8889059228484939 -1.11e-04 6.68e-05 1.89e-03 5.52e-03 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -639.8889908444394905 -8.49e-05 5.15e-05 1.47e-03 4.02e-03 0.700 1.5 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -639.8890508709408778 -6.00e-05 1.26e-04 3.58e-03 2.86e-03 1.3 + *** Restarting incremental Fock matrix formation *** + 5 -639.8891911295173713 -1.40e-04 1.02e-05 3.41e-04 4.42e-05 1.9 + 6 -639.8891909415045802 1.88e-07 6.88e-06 2.88e-04 1.43e-04 1.5 + 7 -639.8891912405177891 -2.99e-07 4.30e-06 1.00e-04 1.89e-05 1.5 + 8 -639.8891912306022505 9.92e-09 2.53e-06 9.82e-05 2.44e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88919125252448 Eh -17412.27012 eV + +Components: +Nuclear Repulsion : 806.24289826366601 Eh 21938.98462 eV +Electronic Energy : -1446.13208951619049 Eh -39351.25473 eV +One Electron Energy: -2470.46786890850899 Eh -67224.84836 eV +Two Electron Energy: 1024.33577939231850 Eh 27873.59362 eV + +Virial components: +Potential Energy : -1273.72431615093365 Eh -34659.80071 eV +Kinetic Energy : 633.83512489840905 Eh 17247.53060 eV +Virial Ratio : 2.00955148447333 + +DFT components: +N(Alpha) : 47.000016805072 electrons +N(Beta) : 47.000016805072 electrons +N(Total) : 94.000033610143 electrons +E(X) : -81.785427917699 Eh +E(C) : -3.209101054228 Eh +E(XC) : -84.994528971927 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.9155e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.8187e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.5256e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8597e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4357e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.4464e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 13 sec +Finished LeanSCF after 13.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025377789 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914569041160 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000335617 0.000125346 -0.000023027 + 2 C : 0.000339567 -0.000239361 -0.000058359 + 3 N : 0.000145440 -0.000393030 -0.000057634 + 4 C : 0.000172255 0.000346954 0.000010223 + 5 C : -0.000345532 -0.000104207 0.000022980 + 6 C : -0.000545103 -0.000182011 0.000037474 + 7 N : -0.000343678 -0.000018404 0.000031861 + 8 C : 0.000065953 -0.000160759 -0.000024303 + 9 N : -0.000295823 -0.000387372 -0.000009236 + 10 H : -0.000078344 0.000074958 0.000010126 + 11 O : 0.000347351 -0.000274845 -0.000065443 + 12 O : 0.000134354 0.000518505 0.000021830 + 13 C : -0.000400512 0.000366211 0.000087222 + 14 C : 0.000419639 0.000259346 -0.000018099 + 15 H : -0.000088400 -0.000060337 0.000002066 + 16 H : 0.000092738 0.000030502 -0.000023143 + 17 H : 0.000104724 0.000052848 0.000031315 + 18 H : 0.000067673 0.000073310 -0.000008290 + 19 H : -0.000086847 0.000098520 -0.000002337 + 20 H : -0.000091938 0.000089177 0.000057894 + 21 H : 0.000050865 -0.000215353 -0.000023122 + +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 ... 0.0016317672 +RMS gradient ... 0.0002055833 +MAX gradient ... 0.0005451032 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000522732 0.000220626 0.000461555 + 2 C : 0.000345739 0.000098278 -0.000741090 + 3 N : 0.000095096 -0.000773983 -0.000487132 + 4 C : -0.000093795 0.000199742 0.000656253 + 5 C : -0.000154147 0.000378245 -0.000347335 + 6 C : 0.000066056 0.000041515 0.000246497 + 7 N : 0.000075972 -0.000165777 0.000050129 + 8 C : -0.000654117 -0.000019131 0.000027988 + 9 N : 0.000153565 -0.000003670 0.000094873 + 10 H : 0.000264564 -0.000049510 0.000002492 + 11 O : -0.000485497 0.000100583 0.000116642 + 12 O : 0.000181648 -0.000480807 -0.000228268 + 13 C : -0.000624876 0.000074208 0.000308975 + 14 C : 0.000041268 0.000290408 -0.000474839 + 15 H : 0.000035597 0.000085455 -0.000055574 + 16 H : -0.000112644 -0.000272248 0.000180836 + 17 H : -0.000193444 0.000352484 0.000044408 + 18 H : 0.000240987 0.000038637 0.000171373 + 19 H : 0.000314757 0.000108269 -0.000436946 + 20 H : 0.000051268 -0.000179318 0.000114373 + 21 H : -0.000070730 -0.000044004 0.000294790 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000745978 0.0000968271 -0.0004626790 + +Norm of the Cartesian gradient ... 0.0023807760 +RMS gradient ... 0.0002999496 +MAX gradient ... 0.0007739829 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.327 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.423 sec ( 3.4%) +RI-J Coulomb gradient .... 2.480 sec ( 20.1%) +XC gradient .... 9.393 sec ( 76.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914569041 Eh +Current gradient norm .... 0.002380776 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 .... 0.998226211 +Lowest eigenvalues of augmented Hessian: + -0.000035489 0.004568514 0.013651103 0.016948931 0.017288395 +Length of the computed step .... 0.059640929 +The final length of the internal step .... 0.059640929 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0058203586 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0101053776 RMS(Int)= 0.6129038658 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000017808 +Previously predicted energy change .... -0.000035839 +Actually observed energy change .... -0.000038020 +Ratio of predicted to observed change .... 1.060867014 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000380199 0.0000050000 NO + RMS gradient 0.0001865449 0.0001000000 NO + MAX gradient 0.0005038873 0.0003000000 NO + RMS step 0.0058203586 0.0020000000 NO + MAX step 0.0262623523 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.13 + Max(Dihed) 1.50 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) 1.4166 0.000384 -0.0005 1.4161 + 2. B(N 2,C 1) 1.3955 0.000482 -0.0003 1.3952 + 3. B(C 3,N 0) 1.4280 0.000019 -0.0001 1.4279 + 4. B(C 4,C 3) 1.4413 0.000183 -0.0002 1.4411 + 5. B(C 5,C 4) 1.3943 0.000176 -0.0001 1.3942 + 6. B(C 5,N 2) 1.3734 0.000345 -0.0002 1.3731 + 7. B(N 6,C 4) 1.3873 0.000135 -0.0003 1.3870 + 8. B(C 7,N 6) 1.3670 0.000079 0.0000 1.3670 + 9. B(N 8,C 7) 1.3365 0.000259 -0.0002 1.3364 + 10. B(N 8,C 5) 1.3584 0.000187 -0.0003 1.3581 + 11. B(O 10,C 1) 1.2233 -0.000493 0.0003 1.2236 + 12. B(O 11,C 3) 1.2318 -0.000504 0.0003 1.2321 + 13. B(C 12,H 9) 1.1053 -0.000254 0.0002 1.1055 + 14. B(C 12,N 6) 1.4535 -0.000056 -0.0000 1.4535 + 15. B(C 13,N 0) 1.4606 0.000210 -0.0004 1.4602 + 16. B(H 14,C 7) 1.0982 -0.000050 0.0000 1.0983 + 17. B(H 15,C 13) 1.1044 -0.000092 0.0002 1.1046 + 18. B(H 16,C 13) 1.1097 -0.000057 0.0000 1.1098 + 19. B(H 17,C 13) 1.1037 -0.000057 0.0001 1.1038 + 20. B(H 18,C 12) 1.1060 0.000465 -0.0007 1.1053 + 21. B(H 19,C 12) 1.1086 0.000058 -0.0001 1.1086 + 22. B(H 20,N 2) 1.0213 0.000010 -0.0001 1.0212 + 23. A(C 1,N 0,C 3) 127.24 -0.000296 -0.03 127.21 + 24. A(C 3,N 0,C 13) 117.09 -0.000048 0.07 117.16 + 25. A(C 1,N 0,C 13) 115.66 0.000344 -0.07 115.59 + 26. A(N 0,C 1,N 2) 115.50 0.000246 0.03 115.54 + 27. A(N 0,C 1,O 10) 122.40 0.000001 -0.04 122.35 + 28. A(N 2,C 1,O 10) 122.10 -0.000247 -0.01 122.09 + 29. A(C 1,N 2,C 5) 122.11 -0.000251 -0.05 122.07 + 30. A(C 5,N 2,H 20) 121.23 0.000031 0.08 121.30 + 31. A(C 1,N 2,H 20) 116.63 0.000218 -0.02 116.61 + 32. A(C 4,C 3,O 11) 126.67 0.000079 -0.03 126.64 + 33. A(N 0,C 3,C 4) 111.26 0.000264 -0.01 111.25 + 34. A(N 0,C 3,O 11) 122.07 -0.000344 0.05 122.12 + 35. A(C 3,C 4,N 6) 131.46 0.000087 -0.02 131.43 + 36. A(C 3,C 4,C 5) 123.70 -0.000034 0.01 123.71 + 37. A(C 5,C 4,N 6) 104.84 -0.000052 0.01 104.86 + 38. A(N 2,C 5,C 4) 120.18 0.000073 0.01 120.18 + 39. A(C 4,C 5,N 8) 112.12 -0.000102 0.00 112.12 + 40. A(N 2,C 5,N 8) 127.71 0.000028 -0.01 127.70 + 41. A(C 7,N 6,C 12) 128.02 -0.000019 -0.01 128.01 + 42. A(C 4,N 6,C 12) 126.11 -0.000214 0.03 126.14 + 43. A(C 4,N 6,C 7) 105.83 0.000233 -0.02 105.81 + 44. A(N 6,C 7,N 8) 113.63 -0.000271 0.01 113.64 + 45. A(N 8,C 7,H 14) 125.01 0.000208 -0.01 125.00 + 46. A(N 6,C 7,H 14) 121.36 0.000063 -0.01 121.36 + 47. A(C 5,N 8,C 7) 103.58 0.000192 -0.01 103.57 + 48. A(N 6,C 12,H 18) 109.58 -0.000360 0.03 109.61 + 49. A(N 6,C 12,H 9) 108.99 -0.000024 0.07 109.07 + 50. A(H 18,C 12,H 19) 107.92 0.000294 -0.10 107.82 + 51. A(H 9,C 12,H 19) 109.44 0.000132 -0.00 109.44 + 52. A(N 6,C 12,H 19) 110.72 -0.000203 0.02 110.74 + 53. A(H 9,C 12,H 18) 110.18 0.000165 -0.02 110.16 + 54. A(H 16,C 13,H 17) 108.80 -0.000345 0.13 108.93 + 55. A(H 15,C 13,H 17) 111.91 0.000130 -0.05 111.86 + 56. A(N 0,C 13,H 17) 107.88 0.000406 -0.09 107.79 + 57. A(H 15,C 13,H 16) 108.18 0.000136 -0.04 108.14 + 58. A(N 0,C 13,H 16) 110.88 0.000014 -0.04 110.84 + 59. A(N 0,C 13,H 15) 109.21 -0.000343 0.09 109.30 + 60. D(O 10,C 1,N 0,C 3) -179.54 0.000024 -0.21 -179.75 + 61. D(N 2,C 1,N 0,C 3) 0.50 -0.000118 -0.09 0.41 + 62. D(O 10,C 1,N 0,C 13) 0.35 0.000122 -0.02 0.33 + 63. D(N 2,C 1,N 0,C 13) -179.61 -0.000019 0.11 -179.50 + 64. D(H 20,N 2,C 1,N 0) -178.97 0.000201 -0.53 -179.50 + 65. D(H 20,N 2,C 1,O 10) 1.07 0.000060 -0.40 0.67 + 66. D(C 5,N 2,C 1,O 10) 179.11 -0.000031 0.08 179.19 + 67. D(C 5,N 2,C 1,N 0) -0.92 0.000110 -0.05 -0.97 + 68. D(O 11,C 3,N 0,C 13) 0.58 0.000050 0.15 0.73 + 69. D(O 11,C 3,N 0,C 1) -179.53 0.000150 0.34 -179.19 + 70. D(C 4,C 3,N 0,C 1) 0.06 0.000008 0.29 0.35 + 71. D(C 4,C 3,N 0,C 13) -179.83 -0.000092 0.10 -179.73 + 72. D(N 6,C 4,C 3,N 0) -179.85 0.000064 0.05 -179.80 + 73. D(C 5,C 4,C 3,O 11) 179.33 -0.000031 -0.44 178.89 + 74. D(C 5,C 4,C 3,N 0) -0.24 0.000121 -0.39 -0.63 + 75. D(N 6,C 4,C 3,O 11) -0.28 -0.000087 0.00 -0.28 + 76. D(N 8,C 5,C 4,N 6) -0.03 -0.000044 -0.06 -0.09 + 77. D(N 2,C 5,C 4,N 6) 179.54 -0.000091 -0.04 179.49 + 78. D(N 2,C 5,C 4,C 3) -0.16 -0.000135 0.30 0.13 + 79. D(N 8,C 5,N 2,H 20) -1.76 -0.000143 0.46 -1.31 + 80. D(N 8,C 5,N 2,C 1) -179.72 -0.000050 -0.03 -179.75 + 81. D(N 8,C 5,C 4,C 3) -179.73 -0.000088 0.28 -179.45 + 82. D(C 4,C 5,N 2,H 20) 178.75 -0.000087 0.43 179.18 + 83. D(C 4,C 5,N 2,C 1) 0.79 0.000005 -0.06 0.74 + 84. D(C 12,N 6,C 4,C 5) 177.87 0.000020 0.10 177.97 + 85. D(C 12,N 6,C 4,C 3) -2.46 0.000069 -0.28 -2.74 + 86. D(C 7,N 6,C 4,C 5) 0.10 0.000005 0.14 0.24 + 87. D(C 7,N 6,C 4,C 3) 179.77 0.000053 -0.24 179.53 + 88. D(H 14,C 7,N 6,C 4) -179.84 0.000030 -0.17 -180.02 + 89. D(N 8,C 7,N 6,C 12) -177.86 0.000027 -0.14 -178.00 + 90. D(N 8,C 7,N 6,C 4) -0.15 0.000037 -0.18 -0.33 + 91. D(H 14,C 7,N 6,C 12) 2.44 0.000020 -0.13 2.31 + 92. D(C 5,N 8,C 7,H 14) 179.81 -0.000056 0.14 179.95 + 93. D(C 5,N 8,C 7,N 6) 0.13 -0.000063 0.14 0.27 + 94. D(C 7,N 8,C 5,C 4) -0.06 0.000065 -0.05 -0.11 + 95. D(C 7,N 8,C 5,N 2) -179.58 0.000116 -0.07 -179.65 + 96. D(H 19,C 12,N 6,C 4) -73.69 -0.000022 0.17 -73.53 + 97. D(H 18,C 12,N 6,C 7) -137.49 0.000012 0.03 -137.47 + 98. D(H 18,C 12,N 6,C 4) 45.23 -0.000011 0.07 45.30 + 99. D(H 9,C 12,N 6,C 7) -16.85 -0.000021 0.06 -16.78 + 100. D(H 9,C 12,N 6,C 4) 165.87 -0.000044 0.11 165.99 + 101. D(H 17,C 13,N 0,C 1) 160.09 -0.000079 1.25 161.34 + 102. D(H 16,C 13,N 0,C 3) 99.03 -0.000153 1.50 100.54 + 103. D(H 16,C 13,N 0,C 1) -80.87 -0.000241 1.33 -79.54 + 104. D(H 15,C 13,N 0,C 3) -141.85 -0.000192 1.49 -140.36 + 105. D(H 15,C 13,N 0,C 1) 38.25 -0.000280 1.32 39.56 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.860 %) +Internal coordinates : 0.000 s ( 1.017 %) +B/P matrices and projection : 0.001 s (32.516 %) +Hessian update/contruction : 0.000 s (10.248 %) +Making the step : 0.001 s (29.022 %) +Converting the step to Cartesian: 0.000 s ( 4.381 %) +Storing new data : 0.000 s ( 1.591 %) +Checking convergence : 0.000 s ( 1.669 %) +Final printing : 0.001 s (18.696 %) +Total time : 0.004 s + +Time for energy+gradient : 27.627 s +Time for complete geometry iter : 27.669 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.540085 0.664458 -0.130596 + C 1.708613 -0.733789 -0.278287 + N 0.535889 -1.488624 -0.240121 + C 0.314063 1.371556 0.058800 + C -0.808936 0.469196 0.095548 + C -0.696156 -0.912657 -0.050865 + N -2.167456 0.700459 0.253083 + C -2.763351 -0.528618 0.197497 + N -1.902551 -1.533505 0.010120 + H -3.885017 1.896458 0.316405 + O 2.808056 -1.248186 -0.432383 + O 0.274907 2.598646 0.162691 + C -2.796314 1.990365 0.483763 + C 2.765708 1.456590 -0.181650 + H -3.851365 -0.641247 0.296086 + H 3.434326 1.044991 -0.958559 + H 3.300698 1.419207 0.789932 + H 2.482885 2.502041 -0.394676 + H -2.368152 2.740449 -0.206024 + H -2.610982 2.337729 1.520059 + H 0.639576 -2.499904 -0.337032 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.910338 1.255643 -0.246790 + 1 C 6.0000 0 12.011 3.228811 -1.386660 -0.525886 + 2 N 7.0000 0 14.007 1.012683 -2.813092 -0.453762 + 3 C 6.0000 0 12.011 0.593492 2.591865 0.111116 + 4 C 6.0000 0 12.011 -1.528667 0.886652 0.180560 + 5 C 6.0000 0 12.011 -1.315545 -1.724671 -0.096122 + 6 N 7.0000 0 14.007 -4.095898 1.323677 0.478258 + 7 C 6.0000 0 12.011 -5.221976 -0.998943 0.373215 + 8 N 7.0000 0 14.007 -3.595300 -2.897905 0.019125 + 9 H 1.0000 0 1.008 -7.341619 3.583786 0.597918 + 10 O 8.0000 0 15.999 5.306457 -2.358730 -0.817085 + 11 O 8.0000 0 15.999 0.519499 4.910730 0.307441 + 12 C 6.0000 0 12.011 -5.284267 3.761244 0.914179 + 13 C 6.0000 0 12.011 5.226431 2.752556 -0.343269 + 14 H 1.0000 0 1.008 -7.278024 -1.211782 0.559522 + 15 H 1.0000 0 1.008 6.489936 1.974748 -1.811415 + 16 H 1.0000 0 1.008 6.237414 2.681913 1.492755 + 17 H 1.0000 0 1.008 4.691973 4.728172 -0.745829 + 18 H 1.0000 0 1.008 -4.475159 5.178697 -0.389330 + 19 H 1.0000 0 1.008 -4.934040 4.417667 2.872495 + 20 H 1.0000 0 1.008 1.208623 -4.724133 -0.636899 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.416089172652 0.00000000 0.00000000 + N 2 1 0 1.395175661873 115.55186832 0.00000000 + C 1 2 3 1.427931354486 127.22642129 0.41352596 + C 4 1 2 1.441086123484 111.24728078 0.34682532 + C 3 2 1 1.373132197980 122.07455284 359.02602035 + N 5 4 1 1.387039011043 131.43302391 180.19729347 + C 7 5 4 1.367044619636 105.80799666 179.52700652 + N 8 7 5 1.336369807533 113.63989467 359.66991930 + H 7 5 4 2.093905360326 154.43153154 13.51782939 + O 2 1 3 1.223570402967 122.35620029 179.83652939 + O 4 1 2 1.232103047312 122.11671217 180.80440188 + C 10 7 5 1.105487726879 40.99946002 333.05394300 + C 1 2 3 1.460216842550 115.60115574 180.49485166 + H 8 7 5 1.098262213944 121.35805173 179.97974694 + H 14 1 2 1.104559623326 109.30047463 39.56368799 + H 14 1 2 1.109767016684 110.83891585 280.46182485 + H 14 1 2 1.103782917891 107.78761904 161.34160452 + H 13 10 7 1.105329738813 110.16043953 120.34224360 + H 13 10 7 1.108566390720 109.43757844 238.71508161 + H 3 2 1 1.021189921109 116.60515469 180.51056224 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.676020717523 0.00000000 0.00000000 + N 2 1 0 2.636499909653 115.55186832 0.00000000 + C 1 2 3 2.698399198018 127.22642129 0.41352596 + C 4 1 2 2.723258108780 111.24728078 0.34682532 + C 3 2 1 2.594843799851 122.07455284 359.02602035 + N 5 4 1 2.621123867936 131.43302391 180.19729347 + C 7 5 4 2.583339943963 105.80799666 179.52700652 + N 8 7 5 2.525372949878 113.63989467 359.66991930 + H 7 5 4 3.956907681365 154.43153154 13.51782939 + O 2 1 3 2.312212967179 122.35620029 179.83652939 + O 4 1 2 2.328337328189 122.11671217 180.80440188 + C 10 7 5 2.089069048213 40.99946002 333.05394300 + C 1 2 3 2.759409928558 115.60115574 180.49485166 + H 8 7 5 2.075414807589 121.35805173 179.97974694 + H 14 1 2 2.087315186674 109.30047463 39.56368799 + H 14 1 2 2.097155733991 110.83891585 280.46182485 + H 14 1 2 2.085847426115 107.78761904 161.34160452 + H 13 10 7 2.088770494035 110.16043953 120.34224360 + H 13 10 7 2.094886879730 109.43757844 238.71508161 + H 3 2 1 1.929769281616 116.60515469 180.51056224 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4572 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11755 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1646 shell pairs + la=1 lb=1: 531 shell pairs + la=2 lb=0: 594 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 79 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.335985770806 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.168e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103865 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4946 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8890772012061916 0.00e+00 4.72e-05 1.61e-03 5.15e-03 0.700 1.7 + 2 -639.8891168679763268 -3.97e-05 4.41e-05 1.48e-03 3.99e-03 0.700 1.3 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -639.8891473279372804 -3.05e-05 1.15e-04 3.73e-03 2.90e-03 1.3 + *** Restarting incremental Fock matrix formation *** + 4 -639.8892189849434544 -7.17e-05 2.38e-05 1.09e-03 1.27e-04 1.8 + 5 -639.8892168644972571 2.12e-06 1.67e-05 8.52e-04 4.13e-04 1.3 + 6 -639.8892194327995639 -2.57e-06 4.89e-06 1.94e-04 1.64e-05 1.4 + 7 -639.8892193587828388 7.40e-08 3.61e-06 1.62e-04 5.30e-05 1.2 + 8 -639.8892194398181346 -8.10e-08 1.66e-06 5.26e-05 9.02e-06 1.4 + 9 -639.8892194340862716 5.73e-09 1.09e-06 3.82e-05 1.46e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88921943711694 Eh -17412.27088 eV + +Components: +Nuclear Repulsion : 806.33598577080602 Eh 21941.51766 eV +Electronic Energy : -1446.22520520792295 Eh -39353.78854 eV +One Electron Energy: -2470.65142196057650 Eh -67229.84309 eV +Two Electron Energy: 1024.42621675265354 Eh 27876.05455 eV + +Virial components: +Potential Energy : -1273.72841199665322 Eh -34659.91217 eV +Kinetic Energy : 633.83919255953629 Eh 17247.64128 eV +Virial Ratio : 2.00954505014616 + +DFT components: +N(Alpha) : 47.000020035311 electrons +N(Beta) : 47.000020035311 electrons +N(Total) : 94.000040070622 electrons +E(X) : -81.786405708939 Eh +E(C) : -3.209197486743 Eh +E(XC) : -84.995603195682 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.7319e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8186e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0912e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8962e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4598e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.2407e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 14.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025381317 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914600753786 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.5 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) +XC gradient ... done ( 9.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000335641 0.000125327 -0.000022586 + 2 C : 0.000339294 -0.000238989 -0.000057447 + 3 N : 0.000145372 -0.000393152 -0.000055918 + 4 C : 0.000171814 0.000347080 0.000009546 + 5 C : -0.000348178 -0.000106075 0.000023394 + 6 C : -0.000551383 -0.000179794 0.000038531 + 7 N : -0.000342805 -0.000019399 0.000031882 + 8 C : 0.000074477 -0.000160543 -0.000024573 + 9 N : -0.000295690 -0.000387261 -0.000009142 + 10 H : -0.000078388 0.000074944 0.000010011 + 11 O : 0.000347374 -0.000274580 -0.000064667 + 12 O : 0.000133825 0.000519046 0.000019667 + 13 C : -0.000400730 0.000366062 0.000086898 + 14 C : 0.000419976 0.000258897 -0.000018123 + 15 H : -0.000088147 -0.000060351 0.000002133 + 16 H : 0.000093059 0.000031117 -0.000023765 + 17 H : 0.000104784 0.000052011 0.000030919 + 18 H : 0.000067477 0.000073228 -0.000007768 + 19 H : -0.000086731 0.000098565 -0.000002602 + 20 H : -0.000091991 0.000089239 0.000057816 + 21 H : 0.000050951 -0.000215371 -0.000024205 + +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 ... 0.0016343143 +RMS gradient ... 0.0002059043 +MAX gradient ... 0.0005513828 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000628413 0.000220761 0.000372984 + 2 C : -0.000213898 0.000401528 -0.000369937 + 3 N : 0.000039074 -0.000825307 -0.000415211 + 4 C : -0.000055277 -0.000262808 0.000697012 + 5 C : -0.000306510 0.000208736 -0.000143715 + 6 C : 0.000011111 0.000179744 0.000211092 + 7 N : 0.000388642 -0.000076697 -0.000190031 + 8 C : -0.000318364 -0.000129117 0.000262513 + 9 N : 0.000267462 0.000159960 -0.000143278 + 10 H : 0.000104842 0.000074669 -0.000009021 + 11 O : -0.000214081 -0.000075007 -0.000007691 + 12 O : 0.000102853 -0.000131996 -0.000284406 + 13 C : -0.000445290 0.000119196 0.000012382 + 14 C : -0.000102818 0.000142618 -0.000519961 + 15 H : 0.000020227 0.000069420 0.000015509 + 16 H : -0.000105330 -0.000294516 0.000158081 + 17 H : -0.000191373 0.000318711 0.000146579 + 18 H : 0.000188829 0.000065126 0.000121551 + 19 H : 0.000124062 -0.000097881 -0.000073836 + 20 H : 0.000081254 -0.000095449 0.000010090 + 21 H : -0.000003828 0.000028309 0.000149294 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001005585 0.0001075801 -0.0004676998 + +Norm of the Cartesian gradient ... 0.0020433667 +RMS gradient ... 0.0002574400 +MAX gradient ... 0.0008253070 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.368 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.453 sec ( 3.7%) +RI-J Coulomb gradient .... 2.337 sec ( 18.9%) +XC gradient .... 9.546 sec ( 77.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914600754 Eh +Current gradient norm .... 0.002043367 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 .... 0.923026349 +Lowest eigenvalues of augmented Hessian: + -0.000210738 0.001095443 0.009408113 0.017153365 0.017286140 +Length of the computed step .... 0.416820973 +The final length of the internal step .... 0.416820973 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0406775618 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0723360864 RMS(Int)= 1.3666291841 + Iter 5: RMS(Cart)= 0.0000033085 RMS(Int)= 0.0000022912 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000123676 +Previously predicted energy change .... -0.000017808 +Actually observed energy change .... -0.000031713 +Ratio of predicted to observed change .... 1.780836759 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000317126 0.0000050000 NO + RMS gradient 0.0001386517 0.0001000000 NO + MAX gradient 0.0003515420 0.0003000000 NO + RMS step 0.0406775618 0.0020000000 NO + MAX step 0.1881741553 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0027 Max(Angles) 0.89 + Max(Dihed) 10.78 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4161 0.000167 -0.0027 1.4134 + 2. B(N 2,C 1) 1.3952 0.000224 -0.0016 1.3936 + 3. B(C 3,N 0) 1.4279 -0.000095 -0.0002 1.4277 + 4. B(C 4,C 3) 1.4411 0.000006 -0.0012 1.4399 + 5. B(C 5,C 4) 1.3942 0.000033 -0.0005 1.3936 + 6. B(C 5,N 2) 1.3731 0.000141 -0.0011 1.3720 + 7. B(N 6,C 4) 1.3870 -0.000152 -0.0011 1.3859 + 8. B(C 7,N 6) 1.3670 0.000045 0.0001 1.3672 + 9. B(N 8,C 7) 1.3364 0.000082 -0.0008 1.3355 + 10. B(N 8,C 5) 1.3581 -0.000123 -0.0011 1.3570 + 11. B(O 10,C 1) 1.2236 -0.000159 0.0015 1.2251 + 12. B(O 11,C 3) 1.2321 -0.000158 0.0015 1.2336 + 13. B(C 12,H 9) 1.1055 -0.000106 0.0009 1.1064 + 14. B(C 12,N 6) 1.4535 0.000039 -0.0001 1.4534 + 15. B(C 13,N 0) 1.4602 -0.000043 -0.0016 1.4586 + 16. B(H 14,C 7) 1.0983 -0.000027 0.0002 1.0985 + 17. B(H 15,C 13) 1.1046 -0.000069 0.0013 1.1059 + 18. B(H 16,C 13) 1.1098 0.000026 -0.0001 1.1096 + 19. B(H 17,C 13) 1.1038 -0.000006 0.0002 1.1040 + 20. B(H 18,C 12) 1.1053 0.000024 -0.0022 1.1032 + 21. B(H 19,C 12) 1.1086 -0.000009 -0.0002 1.1083 + 22. B(H 20,N 2) 1.0212 -0.000043 -0.0003 1.0209 + 23. A(C 1,N 0,C 3) 127.23 -0.000304 -0.07 127.15 + 24. A(C 3,N 0,C 13) 117.17 0.000005 0.47 117.64 + 25. A(C 1,N 0,C 13) 115.60 0.000299 -0.49 115.11 + 26. A(N 0,C 1,N 2) 115.55 0.000337 0.30 115.85 + 27. A(N 0,C 1,O 10) 122.36 0.000010 -0.24 122.12 + 28. A(N 2,C 1,O 10) 122.09 -0.000347 0.04 122.13 + 29. A(C 1,N 2,C 5) 122.07 -0.000339 -0.14 121.93 + 30. A(C 5,N 2,H 20) 121.30 0.000160 0.41 121.71 + 31. A(C 1,N 2,H 20) 116.61 0.000178 -0.19 116.41 + 32. A(C 4,C 3,O 11) 126.63 0.000037 -0.24 126.40 + 33. A(N 0,C 3,C 4) 111.25 0.000208 -0.08 111.17 + 34. A(N 0,C 3,O 11) 122.12 -0.000247 0.32 122.43 + 35. A(C 3,C 4,N 6) 131.43 0.000026 -0.15 131.29 + 36. A(C 3,C 4,C 5) 123.71 -0.000038 0.07 123.78 + 37. A(C 5,C 4,N 6) 104.86 0.000012 0.05 104.91 + 38. A(N 2,C 5,C 4) 120.19 0.000137 0.03 120.21 + 39. A(C 4,C 5,N 8) 112.12 -0.000053 0.01 112.13 + 40. A(N 2,C 5,N 8) 127.69 -0.000084 -0.03 127.66 + 41. A(C 7,N 6,C 12) 128.01 -0.000009 -0.04 127.96 + 42. A(C 4,N 6,C 12) 126.14 -0.000095 0.14 126.28 + 43. A(C 4,N 6,C 7) 105.81 0.000102 -0.09 105.72 + 44. A(N 6,C 7,N 8) 113.64 -0.000183 0.07 113.70 + 45. A(N 8,C 7,H 14) 125.00 0.000156 -0.01 124.99 + 46. A(N 6,C 7,H 14) 121.36 0.000026 -0.05 121.31 + 47. A(C 5,N 8,C 7) 103.57 0.000121 -0.04 103.54 + 48. A(N 6,C 12,H 18) 109.61 -0.000266 0.14 109.75 + 49. A(N 6,C 12,H 9) 109.07 0.000175 0.31 109.38 + 50. A(H 18,C 12,H 19) 107.82 0.000128 -0.48 107.33 + 51. A(H 9,C 12,H 19) 109.44 0.000071 -0.02 109.42 + 52. A(N 6,C 12,H 19) 110.74 -0.000164 0.12 110.86 + 53. A(H 9,C 12,H 18) 110.16 0.000054 -0.06 110.10 + 54. A(H 16,C 13,H 17) 108.93 -0.000278 0.89 109.82 + 55. A(H 15,C 13,H 17) 111.86 0.000144 -0.34 111.52 + 56. A(N 0,C 13,H 17) 107.79 0.000352 -0.63 107.16 + 57. A(H 15,C 13,H 16) 108.14 0.000173 -0.31 107.83 + 58. A(N 0,C 13,H 16) 110.84 -0.000049 -0.25 110.59 + 59. A(N 0,C 13,H 15) 109.30 -0.000345 0.63 109.94 + 60. D(O 10,C 1,N 0,C 3) -179.75 -0.000035 -0.82 -180.57 + 61. D(N 2,C 1,N 0,C 3) 0.41 -0.000055 -1.25 -0.84 + 62. D(O 10,C 1,N 0,C 13) 0.33 0.000071 0.35 0.68 + 63. D(N 2,C 1,N 0,C 13) -179.51 0.000051 -0.08 -179.59 + 64. D(H 20,N 2,C 1,N 0) -179.49 0.000086 -2.43 -181.92 + 65. D(H 20,N 2,C 1,O 10) 0.67 0.000065 -2.86 -2.18 + 66. D(C 5,N 2,C 1,O 10) 179.19 0.000011 0.04 179.23 + 67. D(C 5,N 2,C 1,N 0) -0.97 0.000031 0.47 -0.51 + 68. D(O 11,C 3,N 0,C 13) 0.72 0.000080 0.54 1.26 + 69. D(O 11,C 3,N 0,C 1) -179.20 0.000187 1.72 -177.48 + 70. D(C 4,C 3,N 0,C 1) 0.35 0.000007 2.05 2.40 + 71. D(C 4,C 3,N 0,C 13) -179.74 -0.000100 0.88 -178.86 + 72. D(N 6,C 4,C 3,N 0) -179.80 0.000079 0.11 -179.69 + 73. D(C 5,C 4,C 3,O 11) 178.89 -0.000118 -1.95 176.94 + 74. D(C 5,C 4,C 3,N 0) -0.63 0.000073 -2.31 -2.94 + 75. D(N 6,C 4,C 3,O 11) -0.29 -0.000113 0.48 0.19 + 76. D(N 8,C 5,C 4,N 6) -0.09 -0.000052 -0.23 -0.32 + 77. D(N 2,C 5,C 4,N 6) 179.50 -0.000107 0.01 179.50 + 78. D(N 2,C 5,C 4,C 3) 0.14 -0.000104 1.89 2.02 + 79. D(N 8,C 5,N 2,H 20) -1.30 -0.000080 2.50 1.20 + 80. D(N 8,C 5,N 2,C 1) -179.75 -0.000023 -0.52 -180.27 + 81. D(N 8,C 5,C 4,C 3) -179.45 -0.000048 1.65 -177.80 + 82. D(C 4,C 5,N 2,H 20) 179.19 -0.000016 2.22 181.40 + 83. D(C 4,C 5,N 2,C 1) 0.74 0.000041 -0.81 -0.07 + 84. D(C 12,N 6,C 4,C 5) 177.97 0.000072 0.18 178.15 + 85. D(C 12,N 6,C 4,C 3) -2.74 0.000067 -1.90 -4.64 + 86. D(C 7,N 6,C 4,C 5) 0.24 0.000090 0.13 0.37 + 87. D(C 7,N 6,C 4,C 3) 179.53 0.000086 -1.95 177.58 + 88. D(H 14,C 7,N 6,C 4) 179.98 -0.000025 -0.77 179.21 + 89. D(N 8,C 7,N 6,C 12) -178.00 -0.000084 -0.10 -178.10 + 90. D(N 8,C 7,N 6,C 4) -0.33 -0.000105 -0.06 -0.39 + 91. D(H 14,C 7,N 6,C 12) 2.31 -0.000004 -0.81 1.50 + 92. D(C 5,N 8,C 7,H 14) 179.95 -0.000013 0.59 180.54 + 93. D(C 5,N 8,C 7,N 6) 0.27 0.000071 -0.09 0.18 + 94. D(C 7,N 8,C 5,C 4) -0.10 -0.000009 0.22 0.12 + 95. D(C 7,N 8,C 5,N 2) -179.65 0.000050 -0.03 -179.68 + 96. D(H 19,C 12,N 6,C 4) -73.53 0.000077 0.85 -72.67 + 97. D(H 18,C 12,N 6,C 7) -137.47 -0.000053 0.46 -137.00 + 98. D(H 18,C 12,N 6,C 4) 45.30 -0.000032 0.42 45.72 + 99. D(H 9,C 12,N 6,C 7) -16.79 -0.000042 0.66 -16.13 + 100. D(H 9,C 12,N 6,C 4) 165.98 -0.000021 0.61 166.60 + 101. D(H 17,C 13,N 0,C 1) 161.34 -0.000109 9.22 170.56 + 102. D(H 16,C 13,N 0,C 3) 100.53 -0.000164 10.78 111.32 + 103. D(H 16,C 13,N 0,C 1) -79.54 -0.000259 9.77 -69.76 + 104. D(H 15,C 13,N 0,C 3) -140.36 -0.000198 10.64 -129.72 + 105. D(H 15,C 13,N 0,C 1) 39.56 -0.000293 9.64 49.20 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.015 %) +Internal coordinates : 0.000 s ( 1.042 %) +B/P matrices and projection : 0.001 s (33.289 %) +Hessian update/contruction : 0.000 s (10.419 %) +Making the step : 0.001 s (27.972 %) +Converting the step to Cartesian: 0.000 s ( 4.221 %) +Storing new data : 0.000 s ( 1.363 %) +Checking convergence : 0.000 s ( 1.603 %) +Final printing : 0.001 s (19.076 %) +Total time : 0.004 s + +Time for energy+gradient : 28.363 s +Time for complete geometry iter : 28.396 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.538332 0.667348 -0.119925 + C 1.707359 -0.729218 -0.256456 + N 0.539659 -1.488570 -0.211592 + C 0.309122 1.375398 0.041124 + C -0.807649 0.468853 0.107767 + C -0.693114 -0.912773 -0.034970 + N -2.166378 0.700925 0.251979 + C -2.760198 -0.529293 0.196570 + N -1.898201 -1.534154 0.020910 + H -3.890085 1.896466 0.305361 + O 2.811371 -1.240366 -0.400241 + O 0.258089 2.606121 0.107598 + C -2.800097 1.990531 0.470261 + C 2.768184 1.449338 -0.178248 + H -3.848038 -0.643037 0.298052 + H 3.365595 1.147541 -1.058619 + H 3.385141 1.274330 0.727297 + H 2.475824 2.512550 -0.232251 + H -2.375039 2.736728 -0.222194 + H -2.613266 2.352499 1.501037 + H 0.647917 -2.495601 -0.339670 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.907026 1.261106 -0.226626 + 1 C 6.0000 0 12.011 3.226442 -1.378022 -0.484631 + 2 N 7.0000 0 14.007 1.019808 -2.812989 -0.399852 + 3 C 6.0000 0 12.011 0.584156 2.599125 0.077714 + 4 C 6.0000 0 12.011 -1.526236 0.886003 0.203650 + 5 C 6.0000 0 12.011 -1.309795 -1.724892 -0.066083 + 6 N 7.0000 0 14.007 -4.093862 1.324556 0.476171 + 7 C 6.0000 0 12.011 -5.216019 -1.000219 0.371464 + 8 N 7.0000 0 14.007 -3.587080 -2.899132 0.039514 + 9 H 1.0000 0 1.008 -7.351195 3.583801 0.577049 + 10 O 8.0000 0 15.999 5.312721 -2.343952 -0.756345 + 11 O 8.0000 0 15.999 0.487717 4.924855 0.203330 + 12 C 6.0000 0 12.011 -5.291416 3.761559 0.888665 + 13 C 6.0000 0 12.011 5.231110 2.738851 -0.336839 + 14 H 1.0000 0 1.008 -7.271737 -1.215163 0.563237 + 15 H 1.0000 0 1.008 6.360053 2.168539 -2.000500 + 16 H 1.0000 0 1.008 6.396989 2.408135 1.374391 + 17 H 1.0000 0 1.008 4.678629 4.748031 -0.438891 + 18 H 1.0000 0 1.008 -4.488173 5.171667 -0.419887 + 19 H 1.0000 0 1.008 -4.938357 4.445579 2.836548 + 20 H 1.0000 0 1.008 1.224385 -4.716003 -0.641883 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413367575651 0.00000000 0.00000000 + N 2 1 0 1.393610899166 115.79091530 0.00000000 + C 1 2 3 1.427665112732 127.15106650 359.18626060 + C 4 1 2 1.439945890676 111.14580001 2.40587218 + C 3 2 1 1.372030254164 121.89246554 359.49458408 + N 5 4 1 1.385929023550 131.27996940 180.30072619 + C 7 5 4 1.367160903488 105.71947898 177.59873839 + N 8 7 5 1.335530654870 113.70513028 359.63310893 + H 7 5 4 2.098411795247 154.60347405 10.96416771 + O 2 1 3 1.225066276659 122.09965494 180.25864102 + O 4 1 2 1.233573177489 122.44581877 182.51372577 + C 10 7 5 1.106397013830 40.79773602 334.16841955 + C 1 2 3 1.458576377003 115.15431325 180.41052066 + H 8 7 5 1.098467250031 121.30369492 179.23314957 + H 14 1 2 1.105908980880 109.93856730 49.19100301 + H 14 1 2 1.109627623516 110.58676344 290.22677435 + H 14 1 2 1.103997738710 107.15687020 170.55646273 + H 13 10 7 1.103167840354 110.09311375 120.66702315 + H 13 10 7 1.108343046007 109.41730785 238.39643826 + H 3 2 1 1.020899491234 116.39704654 178.07822545 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.670877644544 0.00000000 0.00000000 + N 2 1 0 2.633542936671 115.79091530 0.00000000 + C 1 2 3 2.697896074017 127.15106650 359.18626060 + C 4 1 2 2.721103381042 111.14580001 2.40587218 + C 3 2 1 2.592761427824 121.89246554 359.49458408 + N 5 4 1 2.619026295563 131.27996940 180.30072619 + C 7 5 4 2.583559688597 105.71947898 177.59873839 + N 8 7 5 2.523787181160 113.70513028 359.63310893 + H 7 5 4 3.965423609206 154.60347405 10.96416771 + O 2 1 3 2.315039758787 122.09965494 180.25864102 + O 4 1 2 2.331115471606 122.44581877 182.51372577 + C 10 7 5 2.090787351528 40.79773602 334.16841955 + C 1 2 3 2.756309897943 115.15431325 180.41052066 + H 8 7 5 2.075802269641 121.30369492 179.23314957 + H 14 1 2 2.089865102907 109.93856730 49.19100301 + H 14 1 2 2.096892319079 110.58676344 290.22677435 + H 14 1 2 2.086253378630 107.15687020 170.55646273 + H 13 10 7 2.084685098019 110.09311375 120.66702315 + H 13 10 7 2.094464819390 109.41730785 238.39643826 + H 3 2 1 1.929220448691 116.39704654 178.07822545 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4575 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11764 + la=0 lb=0: 1339 shell pairs + la=1 lb=0: 1646 shell pairs + la=1 lb=1: 531 shell pairs + la=2 lb=0: 596 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 79 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.63 + MB left = 4086.37 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.763421187077 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.312e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103842 +Total number of batches ... 1634 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8826890414625268 0.00e+00 3.13e-04 1.21e-02 3.86e-02 0.700 2.0 + 2 -639.8845341423352693 -1.85e-03 2.94e-04 1.11e-02 2.99e-02 0.700 1.6 + ***Turning on AO-DIIS*** + 3 -639.8859513940294619 -1.42e-03 2.30e-04 8.42e-03 2.17e-02 0.700 1.6 + 4 -639.8869551508032600 -1.00e-03 5.68e-04 2.02e-02 1.54e-02 0.000 1.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8893045686070309 -2.35e-03 2.79e-05 1.03e-03 6.89e-04 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -639.8893040800137442 4.89e-07 6.58e-05 2.97e-03 3.72e-04 2.0 + 7 -639.8892826383560077 2.14e-05 5.15e-05 2.23e-03 1.25e-03 1.3 + 8 -639.8893065762592869 -2.39e-05 1.27e-05 5.04e-04 5.07e-05 1.4 + 9 -639.8893060066536691 5.70e-07 9.52e-06 3.89e-04 1.47e-04 1.5 + 10 -639.8893066550310778 -6.48e-07 2.66e-06 9.15e-05 1.62e-05 1.5 + 11 -639.8893066356902182 1.93e-08 1.80e-06 6.42e-05 2.91e-05 1.5 + 12 -639.8893066599200665 -2.42e-08 8.85e-07 2.53e-05 4.41e-06 1.5 + 13 -639.8893066595189794 4.01e-10 6.38e-07 1.75e-05 1.00e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88930665818316 Eh -17412.27326 eV + +Components: +Nuclear Repulsion : 806.76342118707748 Eh 21953.14877 eV +Electronic Energy : -1446.65272784526064 Eh -39365.42202 eV +One Electron Energy: -2471.49037825208779 Eh -67252.67225 eV +Two Electron Energy: 1024.83765040682715 Eh 27887.25023 eV + +Virial components: +Potential Energy : -1273.74384954118432 Eh -34660.33224 eV +Kinetic Energy : 633.85454288300105 Eh 17248.05899 eV +Virial Ratio : 2.00952073917106 + +DFT components: +N(Alpha) : 47.000043064317 electrons +N(Beta) : 47.000043064317 electrons +N(Total) : 94.000086128633 electrons +E(X) : -81.789981693882 Eh +E(C) : -3.209585590322 Eh +E(XC) : -84.999567284204 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.0109e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7542e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.3840e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.8859e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0022e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9972e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 21 sec +Finished LeanSCF after 21.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025398749 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914705407366 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000335600 0.000125276 -0.000021108 + 2 C : 0.000338029 -0.000236556 -0.000052939 + 3 N : 0.000145216 -0.000394226 -0.000043981 + 4 C : 0.000168863 0.000348190 0.000003224 + 5 C : -0.000359662 -0.000114254 0.000024582 + 6 C : -0.000580032 -0.000169705 0.000041729 + 7 N : -0.000338730 -0.000023919 0.000032627 + 8 C : 0.000113215 -0.000159870 -0.000024517 + 9 N : -0.000294901 -0.000387335 -0.000006676 + 10 H : -0.000078615 0.000074804 0.000009543 + 11 O : 0.000347773 -0.000272645 -0.000057718 + 12 O : 0.000130494 0.000521974 0.000006839 + 13 C : -0.000401678 0.000365460 0.000085283 + 14 C : 0.000422033 0.000255838 -0.000018449 + 15 H : -0.000087027 -0.000060363 0.000001999 + 16 H : 0.000095282 0.000036249 -0.000028493 + 17 H : 0.000104006 0.000045546 0.000026986 + 18 H : 0.000066741 0.000072788 -0.000004213 + 19 H : -0.000086065 0.000098511 -0.000003606 + 20 H : -0.000092253 0.000089586 0.000057565 + 21 H : 0.000051711 -0.000215349 -0.000028677 + +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 ... 0.0016465522 +RMS gradient ... 0.0002074461 +MAX gradient ... 0.0005800324 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000914588 0.000006760 0.000659193 + 2 C : -0.003095295 0.002033025 -0.000936978 + 3 N : -0.000361967 -0.000819745 0.000701342 + 4 C : 0.000101176 -0.002325197 -0.000233460 + 5 C : -0.000755345 -0.000457374 0.000761747 + 6 C : -0.000115907 0.000754582 -0.000268979 + 7 N : 0.001743235 0.000214400 -0.000046739 + 8 C : 0.001053236 -0.000528647 -0.000567369 + 9 N : 0.000717465 0.000693274 0.000128648 + 10 H : -0.000602816 0.000569104 -0.000067750 + 11 O : 0.001348553 -0.000926538 0.000355447 + 12 O : -0.000625067 0.001630269 -0.000254599 + 13 C : 0.000194306 -0.000008154 -0.000815563 + 14 C : -0.000430864 -0.000654205 -0.000963712 + 15 H : -0.000060151 0.000040111 0.000290892 + 16 H : -0.000027594 -0.000447588 0.000156093 + 17 H : 0.000172474 0.000135258 0.000566207 + 18 H : -0.000332644 -0.000007583 0.000223714 + 19 H : -0.000510218 -0.000704961 0.001311067 + 20 H : 0.000212362 0.000403722 -0.000444712 + 21 H : 0.000460474 0.000399487 -0.000554489 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002098001 0.0002305908 -0.0003920713 + +Norm of the Cartesian gradient ... 0.0066116359 +RMS gradient ... 0.0008329878 +MAX gradient ... 0.0030952949 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.289 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.371 sec ( 3.0%) +RI-J Coulomb gradient .... 2.458 sec ( 20.0%) +XC gradient .... 9.431 sec ( 76.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.7 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914705407 Eh +Current gradient norm .... 0.006611636 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996420494 +Lowest eigenvalues of augmented Hessian: + -0.000078090 0.000963547 0.009212650 0.017182690 0.018845708 +Length of the computed step .... 0.084838877 +The final length of the internal step .... 0.084838877 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0082794266 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0159128857 RMS(Int)= 0.6117186382 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000039326 +Previously predicted energy change .... -0.000123676 +Actually observed energy change .... -0.000104654 +Ratio of predicted to observed change .... 0.846191519 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001046536 0.0000050000 NO + RMS gradient 0.0005001906 0.0001000000 NO + MAX gradient 0.0016393377 0.0003000000 NO + RMS step 0.0082794266 0.0020000000 NO + MAX step 0.0371324961 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.17 + Max(Dihed) 2.13 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) 1.4134 -0.001108 0.0003 1.4137 + 2. B(N 2,C 1) 1.3936 -0.001050 0.0003 1.3939 + 3. B(C 3,N 0) 1.4277 -0.000264 -0.0000 1.4276 + 4. B(C 4,C 3) 1.4399 -0.000879 0.0004 1.4404 + 5. B(C 5,C 4) 1.3937 -0.000599 0.0003 1.3940 + 6. B(C 5,N 2) 1.3720 -0.000869 0.0003 1.3723 + 7. B(N 6,C 4) 1.3859 -0.001335 0.0006 1.3865 + 8. B(C 7,N 6) 1.3672 -0.000067 -0.0001 1.3671 + 9. B(N 8,C 7) 1.3355 -0.000718 0.0002 1.3357 + 10. B(N 8,C 5) 1.3570 -0.001327 0.0005 1.3575 + 11. B(O 10,C 1) 1.2251 0.001561 -0.0004 1.2247 + 12. B(O 11,C 3) 1.2336 0.001639 -0.0003 1.2332 + 13. B(C 12,H 9) 1.1064 0.000558 -0.0002 1.1062 + 14. B(C 12,N 6) 1.4534 0.000527 -0.0001 1.4533 + 15. B(C 13,N 0) 1.4586 -0.001039 0.0005 1.4591 + 16. B(H 14,C 7) 1.0985 0.000081 -0.0000 1.0984 + 17. B(H 15,C 13) 1.1059 -0.000022 0.0003 1.1062 + 18. B(H 16,C 13) 1.1096 0.000540 -0.0006 1.1091 + 19. B(H 17,C 13) 1.1040 0.000073 0.0000 1.1040 + 20. B(H 18,C 12) 1.1032 -0.001500 0.0011 1.1043 + 21. B(H 19,C 12) 1.1083 -0.000247 0.0001 1.1085 + 22. B(H 20,N 2) 1.0209 -0.000276 0.0001 1.0210 + 23. A(C 1,N 0,C 3) 127.15 -0.000323 0.00 127.15 + 24. A(C 3,N 0,C 13) 117.68 0.000658 -0.03 117.65 + 25. A(C 1,N 0,C 13) 115.15 -0.000338 -0.05 115.11 + 26. A(N 0,C 1,N 2) 115.79 0.000734 -0.11 115.68 + 27. A(N 0,C 1,O 10) 122.10 -0.000080 -0.02 122.08 + 28. A(N 2,C 1,O 10) 122.11 -0.000656 0.07 122.18 + 29. A(C 1,N 2,C 5) 121.89 -0.000601 0.06 121.95 + 30. A(C 5,N 2,H 20) 121.69 0.000835 -0.05 121.65 + 31. A(C 1,N 2,H 20) 116.40 -0.000237 -0.02 116.38 + 32. A(C 4,C 3,O 11) 126.41 -0.000529 0.03 126.44 + 33. A(N 0,C 3,C 4) 111.15 -0.000162 -0.04 111.11 + 34. A(N 0,C 3,O 11) 122.45 0.000690 -0.00 122.44 + 35. A(C 3,C 4,N 6) 131.28 -0.000324 0.01 131.29 + 36. A(C 3,C 4,C 5) 123.75 0.000021 0.00 123.76 + 37. A(C 5,C 4,N 6) 104.91 0.000296 -0.02 104.88 + 38. A(N 2,C 5,C 4) 120.20 0.000318 -0.04 120.16 + 39. A(C 4,C 5,N 8) 112.13 0.000167 0.00 112.14 + 40. A(N 2,C 5,N 8) 127.67 -0.000484 0.04 127.70 + 41. A(C 7,N 6,C 12) 127.96 0.000084 0.01 127.97 + 42. A(C 4,N 6,C 12) 126.28 0.000404 -0.02 126.25 + 43. A(C 4,N 6,C 7) 105.72 -0.000485 0.01 105.73 + 44. A(N 6,C 7,N 8) 113.71 0.000254 0.01 113.72 + 45. A(N 8,C 7,H 14) 124.99 -0.000055 -0.00 124.99 + 46. A(N 6,C 7,H 14) 121.30 -0.000200 -0.01 121.30 + 47. A(C 5,N 8,C 7) 103.54 -0.000232 -0.01 103.53 + 48. A(N 6,C 12,H 18) 109.75 0.000090 0.03 109.78 + 49. A(N 6,C 12,H 9) 109.37 0.000979 -0.13 109.25 + 50. A(H 18,C 12,H 19) 107.33 -0.000744 0.12 107.45 + 51. A(H 9,C 12,H 19) 109.42 -0.000161 -0.02 109.40 + 52. A(N 6,C 12,H 19) 110.85 0.000184 -0.02 110.84 + 53. A(H 9,C 12,H 18) 110.09 -0.000388 0.04 110.13 + 54. A(H 16,C 13,H 17) 109.82 -0.000033 0.17 109.99 + 55. A(H 15,C 13,H 17) 111.53 0.000543 -0.14 111.39 + 56. A(N 0,C 13,H 17) 107.16 -0.000430 -0.04 107.12 + 57. A(H 15,C 13,H 16) 107.83 0.000119 -0.06 107.77 + 58. A(N 0,C 13,H 16) 110.59 0.000057 -0.04 110.54 + 59. A(N 0,C 13,H 15) 109.94 -0.000253 0.11 110.05 + 60. D(O 10,C 1,N 0,C 3) 179.44 0.000112 -0.47 178.98 + 61. D(N 2,C 1,N 0,C 3) -0.81 -0.000167 0.34 -0.47 + 62. D(O 10,C 1,N 0,C 13) 0.67 0.000262 -0.64 0.03 + 63. D(N 2,C 1,N 0,C 13) -179.59 -0.000017 0.17 -179.42 + 64. D(H 20,N 2,C 1,N 0) 178.08 -0.000135 -0.16 177.92 + 65. D(H 20,N 2,C 1,O 10) -2.18 -0.000413 0.65 -1.53 + 66. D(C 5,N 2,C 1,O 10) 179.24 -0.000294 0.87 180.11 + 67. D(C 5,N 2,C 1,N 0) -0.51 -0.000017 0.06 -0.44 + 68. D(O 11,C 3,N 0,C 13) 1.26 0.000124 -0.09 1.17 + 69. D(O 11,C 3,N 0,C 1) -177.49 0.000288 -0.25 -177.73 + 70. D(C 4,C 3,N 0,C 1) 2.41 0.000289 -0.52 1.89 + 71. D(C 4,C 3,N 0,C 13) -178.85 0.000125 -0.36 -179.21 + 72. D(N 6,C 4,C 3,N 0) -179.70 -0.000094 0.42 -179.28 + 73. D(C 5,C 4,C 3,O 11) 176.93 -0.000253 0.05 176.98 + 74. D(C 5,C 4,C 3,N 0) -2.95 -0.000256 0.35 -2.61 + 75. D(N 6,C 4,C 3,O 11) 0.19 -0.000091 0.12 0.31 + 76. D(N 8,C 5,C 4,N 6) -0.33 -0.000050 0.01 -0.32 + 77. D(N 2,C 5,C 4,N 6) 179.48 -0.000026 -0.01 179.48 + 78. D(N 2,C 5,C 4,C 3) 2.01 0.000116 0.05 2.06 + 79. D(N 8,C 5,N 2,H 20) 1.19 0.000212 -0.04 1.15 + 80. D(N 8,C 5,N 2,C 1) 179.70 0.000071 -0.28 179.42 + 81. D(N 8,C 5,C 4,C 3) -177.80 0.000092 0.06 -177.73 + 82. D(C 4,C 5,N 2,H 20) -178.59 0.000182 -0.02 -178.61 + 83. D(C 4,C 5,N 2,C 1) -0.08 0.000041 -0.26 -0.34 + 84. D(C 12,N 6,C 4,C 5) 178.17 0.000088 0.02 178.19 + 85. D(C 12,N 6,C 4,C 3) -4.63 -0.000054 -0.04 -4.67 + 86. D(C 7,N 6,C 4,C 5) 0.40 0.000024 0.11 0.51 + 87. D(C 7,N 6,C 4,C 3) 177.60 -0.000118 0.06 177.66 + 88. D(H 14,C 7,N 6,C 4) 179.23 -0.000141 0.10 179.33 + 89. D(N 8,C 7,N 6,C 12) -178.09 -0.000070 -0.11 -178.20 + 90. D(N 8,C 7,N 6,C 4) -0.37 0.000005 -0.20 -0.57 + 91. D(H 14,C 7,N 6,C 12) 1.51 -0.000216 0.19 1.70 + 92. D(C 5,N 8,C 7,H 14) -179.42 0.000120 -0.08 -179.50 + 93. D(C 5,N 8,C 7,N 6) 0.16 -0.000033 0.20 0.37 + 94. D(C 7,N 8,C 5,C 4) 0.11 0.000049 -0.13 -0.02 + 95. D(C 7,N 8,C 5,N 2) -179.68 0.000021 -0.12 -179.80 + 96. D(H 19,C 12,N 6,C 4) -72.67 0.000497 0.01 -72.65 + 97. D(H 18,C 12,N 6,C 7) -137.00 -0.000182 0.06 -136.94 + 98. D(H 18,C 12,N 6,C 4) 45.72 -0.000251 0.17 45.89 + 99. D(H 9,C 12,N 6,C 7) -16.13 0.000011 0.05 -16.08 + 100. D(H 9,C 12,N 6,C 4) 166.60 -0.000058 0.15 166.75 + 101. D(H 17,C 13,N 0,C 1) 170.56 -0.000026 1.97 172.53 + 102. D(H 16,C 13,N 0,C 3) 111.33 -0.000149 1.95 113.28 + 103. D(H 16,C 13,N 0,C 1) -69.77 -0.000295 2.13 -67.65 + 104. D(H 15,C 13,N 0,C 3) -129.71 -0.000126 1.92 -127.79 + 105. D(H 15,C 13,N 0,C 1) 49.19 -0.000272 2.10 51.29 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.242 %) +Internal coordinates : 0.000 s ( 1.407 %) +B/P matrices and projection : 0.001 s (34.189 %) +Hessian update/contruction : 0.000 s (11.313 %) +Making the step : 0.001 s (27.566 %) +Converting the step to Cartesian: 0.000 s ( 3.146 %) +Storing new data : 0.000 s ( 1.187 %) +Checking convergence : 0.000 s ( 1.435 %) +Final printing : 0.001 s (18.515 %) +Total time : 0.004 s + +Time for energy+gradient : 35.400 s +Time for complete geometry iter : 35.430 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.538763 0.666979 -0.117041 + C 1.708975 -0.730242 -0.248885 + N 0.540579 -1.489024 -0.202378 + C 0.310127 1.375288 0.047602 + C -0.807398 0.468768 0.111448 + C -0.693071 -0.913240 -0.030326 + N -2.167200 0.701201 0.250465 + C -2.761022 -0.528973 0.195834 + N -1.899107 -1.534244 0.021055 + H -3.890285 1.894543 0.298734 + O 2.811876 -1.239489 -0.404454 + O 0.259747 2.605714 0.114070 + C -2.801013 1.991249 0.465429 + C 2.768609 1.449503 -0.180893 + H -3.849340 -0.642026 0.292415 + H 3.348094 1.172565 -1.081546 + H 3.404114 1.248678 0.705586 + H 2.475821 2.513786 -0.201968 + H -2.375045 2.737147 -0.228573 + H -2.617253 2.353780 1.496679 + H 0.648554 -2.496349 -0.329461 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.907841 1.260408 -0.221175 + 1 C 6.0000 0 12.011 3.229495 -1.379958 -0.470324 + 2 N 7.0000 0 14.007 1.021547 -2.813847 -0.382440 + 3 C 6.0000 0 12.011 0.586056 2.598918 0.089954 + 4 C 6.0000 0 12.011 -1.525762 0.885844 0.210605 + 5 C 6.0000 0 12.011 -1.309715 -1.725773 -0.057308 + 6 N 7.0000 0 14.007 -4.095415 1.325078 0.473311 + 7 C 6.0000 0 12.011 -5.217575 -0.999614 0.370073 + 8 N 7.0000 0 14.007 -3.588793 -2.899301 0.039788 + 9 H 1.0000 0 1.008 -7.351574 3.580167 0.564525 + 10 O 8.0000 0 15.999 5.313676 -2.342296 -0.764307 + 11 O 8.0000 0 15.999 0.490851 4.924087 0.215561 + 12 C 6.0000 0 12.011 -5.293148 3.762915 0.879532 + 13 C 6.0000 0 12.011 5.231912 2.739164 -0.341838 + 14 H 1.0000 0 1.008 -7.274199 -1.213252 0.552584 + 15 H 1.0000 0 1.008 6.326982 2.215827 -2.043826 + 16 H 1.0000 0 1.008 6.432844 2.359660 1.333365 + 17 H 1.0000 0 1.008 4.678623 4.750368 -0.381663 + 18 H 1.0000 0 1.008 -4.488184 5.172457 -0.431941 + 19 H 1.0000 0 1.008 -4.945891 4.447999 2.828313 + 20 H 1.0000 0 1.008 1.225589 -4.717415 -0.622591 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413712826891 0.00000000 0.00000000 + N 2 1 0 1.393936790427 115.71933871 0.00000000 + C 1 2 3 1.427709589434 127.20692496 359.53993629 + C 4 1 2 1.440388199382 111.13376161 1.87405688 + C 3 2 1 1.372232673229 121.95998934 359.57362759 + N 5 4 1 1.386510998586 131.28800435 180.69110558 + C 7 5 4 1.367090442546 105.73242044 177.65296667 + N 8 7 5 1.335669821339 113.71489656 359.42548168 + H 7 5 4 2.096524428444 154.65852307 10.80633455 + O 2 1 3 1.224714443600 122.08859519 179.45123329 + O 4 1 2 1.233249733251 122.43553062 182.24782334 + C 10 7 5 1.106188524109 40.88038977 334.41163801 + C 1 2 3 1.459088613237 115.11830079 180.58353025 + H 8 7 5 1.098428937991 121.29678651 179.32011111 + H 14 1 2 1.106198170667 110.05448336 51.28211287 + H 14 1 2 1.109073467285 110.54163858 292.34605421 + H 14 1 2 1.104023593382 107.11595230 172.52536698 + H 13 10 7 1.104287537812 110.13219961 120.64319553 + H 13 10 7 1.108455252407 109.39234573 238.52075031 + H 3 2 1 1.021034970614 116.37489930 177.92306819 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671530074835 0.00000000 0.00000000 + N 2 1 0 2.634158781904 115.71933871 0.00000000 + C 1 2 3 2.697980122804 127.20692496 359.53993629 + C 4 1 2 2.721939223364 111.13376161 1.87405688 + C 3 2 1 2.593143944421 121.95998934 359.57362759 + N 5 4 1 2.620126068997 131.28800435 180.69110558 + C 7 5 4 2.583426536713 105.73242044 177.65296667 + N 8 7 5 2.524050167675 113.71489656 359.42548168 + H 7 5 4 3.961857002835 154.65852307 10.80633455 + O 2 1 3 2.314374890662 122.08859519 179.45123329 + O 4 1 2 2.330504250575 122.43553062 182.24782334 + C 10 7 5 2.090393363052 40.88038977 334.41163801 + C 1 2 3 2.757277884141 115.11830079 180.58353025 + H 8 7 5 2.075729870378 121.29678651 179.32011111 + H 14 1 2 2.090411592405 110.05448336 51.28211287 + H 14 1 2 2.095845115567 110.54163858 292.34605421 + H 14 1 2 2.086302236879 107.11595230 172.52536698 + H 13 10 7 2.086801019566 110.13219961 120.64319553 + H 13 10 7 2.094676858755 109.39234573 238.52075031 + H 3 2 1 1.929476467617 116.37489930 177.92306819 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4574 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11762 + la=0 lb=0: 1339 shell pairs + la=1 lb=0: 1646 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 596 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 79 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.63 + MB left = 4086.37 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.651323848687 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.326e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103835 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.0 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8890400066096618 0.00e+00 6.14e-05 2.50e-03 7.60e-03 0.700 1.7 + 2 -639.8891312695781153 -9.13e-05 5.78e-05 2.29e-03 5.88e-03 0.700 1.3 + ***Turning on AO-DIIS*** + 3 -639.8892011502053947 -6.99e-05 4.51e-05 1.74e-03 4.27e-03 0.700 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -639.8892506010309944 -4.95e-05 1.11e-04 4.18e-03 3.03e-03 1.3 + *** Restarting incremental Fock matrix formation *** + 5 -639.8893662680910666 -1.16e-04 1.07e-05 3.25e-04 3.41e-05 1.7 + 6 -639.8893659410538248 3.27e-07 7.65e-06 2.78e-04 1.28e-04 1.5 + 7 -639.8893663572486048 -4.16e-07 2.35e-06 4.40e-05 1.14e-05 1.5 + 8 -639.8893663517252435 5.52e-09 1.34e-06 3.71e-05 2.58e-05 1.5 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88936636068468 Eh -17412.27488 eV + +Components: +Nuclear Repulsion : 806.65132384868696 Eh 21950.09844 eV +Electronic Energy : -1446.54069020937163 Eh -39362.37332 eV +One Electron Energy: -2471.26913126830823 Eh -67246.65182 eV +Two Electron Energy: 1024.72844105893660 Eh 27884.27849 eV + +Virial components: +Potential Energy : -1273.73840812515709 Eh -34660.18417 eV +Kinetic Energy : 633.84904176447242 Eh 17247.90929 eV +Virial Ratio : 2.00952959490070 + +DFT components: +N(Alpha) : 47.000042607723 electrons +N(Beta) : 47.000042607723 electrons +N(Total) : 94.000085215446 electrons +E(X) : -81.788606749208 Eh +E(C) : -3.209466648158 Eh +E(XC) : -84.998073397367 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.5234e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.7117e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3398e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0339e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.5773e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.3638e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 13 sec +Finished LeanSCF after 13.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025394802 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914761162200 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) +XC gradient ... done ( 9.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000335549 0.000125153 -0.000020893 + 2 C : 0.000338633 -0.000236673 -0.000051560 + 3 N : 0.000145542 -0.000394398 -0.000042016 + 4 C : 0.000169201 0.000348347 0.000005209 + 5 C : -0.000356219 -0.000112043 0.000024759 + 6 C : -0.000573066 -0.000172437 0.000040475 + 7 N : -0.000339898 -0.000022634 0.000032047 + 8 C : 0.000103758 -0.000160306 -0.000023071 + 9 N : -0.000295091 -0.000387705 -0.000007224 + 10 H : -0.000078594 0.000074808 0.000009215 + 11 O : 0.000347516 -0.000272437 -0.000058510 + 12 O : 0.000131154 0.000521816 0.000008863 + 13 C : -0.000401839 0.000365727 0.000083562 + 14 C : 0.000421716 0.000255843 -0.000019760 + 15 H : -0.000087276 -0.000060341 0.000001798 + 16 H : 0.000095560 0.000037520 -0.000029895 + 17 H : 0.000103723 0.000044306 0.000025697 + 18 H : 0.000066580 0.000072696 -0.000003713 + 19 H : -0.000086280 0.000098387 -0.000003885 + 20 H : -0.000092351 0.000089646 0.000057050 + 21 H : 0.000051680 -0.000215276 -0.000028148 + +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 ... 0.0016432305 +RMS gradient ... 0.0002070276 +MAX gradient ... 0.0005730663 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000400246 0.000009171 -0.000066055 + 2 C : -0.002126948 0.001266288 0.001005264 + 3 N : -0.000478515 -0.000377640 0.000335325 + 4 C : 0.000265005 -0.001736211 0.000168856 + 5 C : -0.000439395 -0.000339265 0.000739129 + 6 C : -0.000078085 0.000488829 -0.000343169 + 7 N : 0.001050139 0.000201955 -0.000340030 + 8 C : 0.000896865 -0.000508109 0.000043835 + 9 N : 0.000341381 0.000483324 -0.000288701 + 10 H : -0.000426834 0.000362713 -0.000018152 + 11 O : 0.001058600 -0.000638436 -0.000519078 + 12 O : -0.000463836 0.001230189 -0.000369583 + 13 C : 0.000046350 -0.000166501 -0.000559236 + 14 C : -0.000216099 -0.000474890 -0.000813158 + 15 H : -0.000037241 0.000061894 0.000248089 + 16 H : 0.000040225 -0.000371345 0.000172602 + 17 H : 0.000122530 0.000112975 0.000377361 + 18 H : -0.000328684 0.000036425 0.000223759 + 19 H : -0.000246505 -0.000233804 0.000780782 + 20 H : 0.000154690 0.000288438 -0.000296965 + 21 H : 0.000466110 0.000304002 -0.000480877 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002144773 0.0002235180 -0.0003784731 + +Norm of the Cartesian gradient ... 0.0047068161 +RMS gradient ... 0.0005930031 +MAX gradient ... 0.0021269475 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.199 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.445 sec ( 3.6%) +RI-J Coulomb gradient .... 2.219 sec ( 18.2%) +XC gradient .... 9.499 sec ( 77.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914761162 Eh +Current gradient norm .... 0.004706816 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 .... 0.987550336 +Lowest eigenvalues of augmented Hessian: + -0.000132242 0.000871615 0.008427191 0.012750921 0.017336265 +Length of the computed step .... 0.159286379 +The final length of the internal step .... 0.159286379 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0155447589 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0299603147 RMS(Int)= 0.6129507327 + Iter 5: RMS(Cart)= 0.0000000150 RMS(Int)= 0.0000000112 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000067798 +Previously predicted energy change .... -0.000039326 +Actually observed energy change .... -0.000055755 +Ratio of predicted to observed change .... 1.417767280 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000557548 0.0000050000 NO + RMS gradient 0.0003618850 0.0001000000 NO + MAX gradient 0.0012851895 0.0003000000 NO + RMS step 0.0155447589 0.0020000000 NO + MAX step 0.0715826241 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.38 + Max(Dihed) 4.10 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4137 -0.000848 0.0014 1.4151 + 2. B(N 2,C 1) 1.3939 -0.000767 0.0010 1.3949 + 3. B(C 3,N 0) 1.4277 -0.000302 0.0003 1.4280 + 4. B(C 4,C 3) 1.4404 -0.000583 0.0011 1.4414 + 5. B(C 5,C 4) 1.3940 -0.000391 0.0005 1.3945 + 6. B(C 5,N 2) 1.3722 -0.000634 0.0006 1.3729 + 7. B(N 6,C 4) 1.3865 -0.000875 0.0014 1.3879 + 8. B(C 7,N 6) 1.3671 -0.000015 -0.0002 1.3669 + 9. B(N 8,C 7) 1.3357 -0.000541 0.0005 1.3361 + 10. B(N 8,C 5) 1.3575 -0.000856 0.0012 1.3587 + 11. B(O 10,C 1) 1.2247 0.001285 -0.0011 1.2236 + 12. B(O 11,C 3) 1.2332 0.001227 -0.0010 1.2323 + 13. B(C 12,H 9) 1.1062 0.000393 -0.0005 1.1056 + 14. B(C 12,N 6) 1.4533 0.000406 -0.0004 1.4529 + 15. B(C 13,N 0) 1.4591 -0.000690 0.0012 1.4603 + 16. B(H 14,C 7) 1.0984 0.000051 -0.0001 1.0984 + 17. B(H 15,C 13) 1.1062 -0.000032 0.0006 1.1068 + 18. B(H 16,C 13) 1.1091 0.000354 -0.0013 1.1078 + 19. B(H 17,C 13) 1.1040 0.000121 -0.0001 1.1040 + 20. B(H 18,C 12) 1.1043 -0.000747 0.0015 1.1057 + 21. B(H 19,C 12) 1.1085 -0.000158 0.0003 1.1087 + 22. B(H 20,N 2) 1.0210 -0.000191 0.0004 1.0214 + 23. A(C 1,N 0,C 3) 127.21 -0.000178 0.16 127.37 + 24. A(C 3,N 0,C 13) 117.67 0.000395 -0.12 117.55 + 25. A(C 1,N 0,C 13) 115.12 -0.000219 -0.05 115.07 + 26. A(N 0,C 1,N 2) 115.72 0.000461 -0.11 115.61 + 27. A(N 0,C 1,O 10) 122.09 -0.000066 0.03 122.12 + 28. A(N 2,C 1,O 10) 122.19 -0.000399 0.20 122.39 + 29. A(C 1,N 2,C 5) 121.96 -0.000330 0.17 122.13 + 30. A(C 5,N 2,H 20) 121.64 0.000684 -0.22 121.43 + 31. A(C 1,N 2,H 20) 116.37 -0.000358 0.03 116.40 + 32. A(C 4,C 3,O 11) 126.43 -0.000381 0.09 126.52 + 33. A(N 0,C 3,C 4) 111.13 -0.000104 0.00 111.14 + 34. A(N 0,C 3,O 11) 122.44 0.000484 -0.07 122.36 + 35. A(C 3,C 4,N 6) 131.29 -0.000211 0.03 131.31 + 36. A(C 3,C 4,C 5) 123.77 0.000008 0.02 123.79 + 37. A(C 5,C 4,N 6) 104.88 0.000194 -0.05 104.83 + 38. A(N 2,C 5,C 4) 120.16 0.000136 -0.06 120.11 + 39. A(C 4,C 5,N 8) 112.14 0.000140 0.00 112.14 + 40. A(N 2,C 5,N 8) 127.70 -0.000277 0.06 127.76 + 41. A(C 7,N 6,C 12) 127.97 0.000081 -0.00 127.97 + 42. A(C 4,N 6,C 12) 126.25 0.000295 -0.05 126.20 + 43. A(C 4,N 6,C 7) 105.73 -0.000376 0.05 105.78 + 44. A(N 6,C 7,N 8) 113.71 0.000250 -0.00 113.71 + 45. A(N 8,C 7,H 14) 124.99 -0.000037 -0.02 124.97 + 46. A(N 6,C 7,H 14) 121.30 -0.000213 0.03 121.32 + 47. A(C 5,N 8,C 7) 103.53 -0.000211 0.00 103.53 + 48. A(N 6,C 12,H 18) 109.78 0.000183 0.05 109.83 + 49. A(N 6,C 12,H 9) 109.24 0.000627 -0.30 108.94 + 50. A(H 18,C 12,H 19) 107.45 -0.000552 0.30 107.74 + 51. A(H 9,C 12,H 19) 109.39 -0.000127 -0.06 109.33 + 52. A(N 6,C 12,H 19) 110.83 0.000103 -0.03 110.80 + 53. A(H 9,C 12,H 18) 110.13 -0.000258 0.05 110.18 + 54. A(H 16,C 13,H 17) 109.99 -0.000026 0.33 110.31 + 55. A(H 15,C 13,H 17) 111.39 0.000478 -0.38 111.01 + 56. A(N 0,C 13,H 17) 107.12 -0.000433 0.02 107.14 + 57. A(H 15,C 13,H 16) 107.77 0.000034 -0.08 107.70 + 58. A(N 0,C 13,H 16) 110.54 0.000056 -0.08 110.46 + 59. A(N 0,C 13,H 15) 110.05 -0.000106 0.19 110.24 + 60. D(O 10,C 1,N 0,C 3) 178.99 -0.000271 0.56 179.56 + 61. D(N 2,C 1,N 0,C 3) -0.46 0.000131 0.22 -0.24 + 62. D(O 10,C 1,N 0,C 13) 0.03 -0.000167 -0.12 -0.09 + 63. D(N 2,C 1,N 0,C 13) -179.42 0.000235 -0.47 -179.88 + 64. D(H 20,N 2,C 1,N 0) 177.92 -0.000351 0.71 178.63 + 65. D(H 20,N 2,C 1,O 10) -1.53 0.000050 0.37 -1.15 + 66. D(C 5,N 2,C 1,O 10) -179.88 0.000204 0.22 -179.66 + 67. D(C 5,N 2,C 1,N 0) -0.43 -0.000197 0.55 0.12 + 68. D(O 11,C 3,N 0,C 13) 1.18 0.000129 -0.65 0.53 + 69. D(O 11,C 3,N 0,C 1) -177.75 0.000242 -1.35 -179.10 + 70. D(C 4,C 3,N 0,C 1) 1.87 0.000054 -0.91 0.96 + 71. D(C 4,C 3,N 0,C 13) -179.19 -0.000059 -0.21 -179.41 + 72. D(N 6,C 4,C 3,N 0) -179.31 0.000047 0.33 -178.98 + 73. D(C 5,C 4,C 3,O 11) 176.98 -0.000383 1.38 178.36 + 74. D(C 5,C 4,C 3,N 0) -2.63 -0.000190 0.90 -1.73 + 75. D(N 6,C 4,C 3,O 11) 0.30 -0.000146 0.81 1.11 + 76. D(N 8,C 5,C 4,N 6) -0.32 -0.000035 0.13 -0.19 + 77. D(N 2,C 5,C 4,N 6) 179.47 -0.000054 0.15 179.61 + 78. D(N 2,C 5,C 4,C 3) 2.05 0.000140 -0.30 1.75 + 79. D(N 8,C 5,N 2,H 20) 1.15 0.000234 -0.61 0.54 + 80. D(N 8,C 5,N 2,C 1) 179.41 0.000053 -0.47 178.94 + 81. D(N 8,C 5,C 4,C 3) -177.74 0.000159 -0.31 -178.05 + 82. D(C 4,C 5,N 2,H 20) -178.60 0.000255 -0.63 -179.24 + 83. D(C 4,C 5,N 2,C 1) -0.34 0.000074 -0.49 -0.83 + 84. D(C 12,N 6,C 4,C 5) 178.19 0.000124 -0.15 178.04 + 85. D(C 12,N 6,C 4,C 3) -4.67 -0.000082 0.35 -4.32 + 86. D(C 7,N 6,C 4,C 5) 0.51 0.000136 0.01 0.52 + 87. D(C 7,N 6,C 4,C 3) 177.65 -0.000070 0.51 178.16 + 88. D(H 14,C 7,N 6,C 4) 179.32 -0.000146 0.37 179.69 + 89. D(N 8,C 7,N 6,C 12) -178.20 -0.000202 -0.01 -178.21 + 90. D(N 8,C 7,N 6,C 4) -0.57 -0.000208 -0.17 -0.75 + 91. D(H 14,C 7,N 6,C 12) 1.69 -0.000140 0.54 2.23 + 92. D(C 5,N 8,C 7,H 14) -179.52 0.000118 -0.33 -179.85 + 93. D(C 5,N 8,C 7,N 6) 0.37 0.000182 0.25 0.62 + 94. D(C 7,N 8,C 5,C 4) -0.02 -0.000086 -0.22 -0.24 + 95. D(C 7,N 8,C 5,N 2) -179.78 -0.000066 -0.24 -180.03 + 96. D(H 19,C 12,N 6,C 4) -72.65 0.000336 -0.04 -72.69 + 97. D(H 18,C 12,N 6,C 7) -136.94 -0.000189 0.14 -136.80 + 98. D(H 18,C 12,N 6,C 4) 45.89 -0.000167 0.34 46.23 + 99. D(H 9,C 12,N 6,C 7) -16.09 -0.000001 0.04 -16.04 + 100. D(H 9,C 12,N 6,C 4) 166.75 0.000022 0.24 166.99 + 101. D(H 17,C 13,N 0,C 1) 172.53 0.000023 3.73 176.26 + 102. D(H 16,C 13,N 0,C 3) 113.28 -0.000141 3.49 116.78 + 103. D(H 16,C 13,N 0,C 1) -67.65 -0.000240 4.10 -63.55 + 104. D(H 15,C 13,N 0,C 3) -127.78 -0.000131 3.46 -124.32 + 105. D(H 15,C 13,N 0,C 1) 51.28 -0.000230 4.07 55.35 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.807 %) +Internal coordinates : 0.000 s ( 0.876 %) +B/P matrices and projection : 0.001 s (29.958 %) +Hessian update/contruction : 0.001 s (13.676 %) +Making the step : 0.001 s (30.304 %) +Converting the step to Cartesian: 0.000 s ( 4.313 %) +Storing new data : 0.000 s ( 1.430 %) +Checking convergence : 0.000 s ( 1.545 %) +Final printing : 0.001 s (17.066 %) +Total time : 0.004 s + +Time for energy+gradient : 27.218 s +Time for complete geometry iter : 27.254 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.539089 0.666663 -0.121118 + C 1.711601 -0.732079 -0.247435 + N 0.541766 -1.489708 -0.190814 + C 0.311657 1.375874 0.050964 + C -0.807755 0.469555 0.108981 + C -0.693514 -0.913727 -0.025852 + N -2.169222 0.702024 0.245658 + C -2.762990 -0.528226 0.197105 + N -1.901008 -1.534523 0.024793 + H -3.890961 1.889371 0.291752 + O 2.814280 -1.240021 -0.400305 + O 0.265757 2.604424 0.135297 + C -2.802527 1.992541 0.456442 + C 2.769529 1.450580 -0.184670 + H -3.851850 -0.640643 0.287276 + H 3.318809 1.225991 -1.118948 + H 3.433669 1.198328 0.665334 + H 2.479747 2.514972 -0.141907 + H -2.379648 2.736663 -0.243654 + H -2.620211 2.356940 1.487565 + H 0.648310 -2.499381 -0.302672 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.908456 1.259811 -0.228880 + 1 C 6.0000 0 12.011 3.234457 -1.383428 -0.467585 + 2 N 7.0000 0 14.007 1.023789 -2.815140 -0.360586 + 3 C 6.0000 0 12.011 0.588946 2.600025 0.096309 + 4 C 6.0000 0 12.011 -1.526436 0.887330 0.205945 + 5 C 6.0000 0 12.011 -1.310551 -1.726694 -0.048853 + 6 N 7.0000 0 14.007 -4.099236 1.326633 0.464226 + 7 C 6.0000 0 12.011 -5.221295 -0.998203 0.372475 + 8 N 7.0000 0 14.007 -3.592384 -2.899829 0.046852 + 9 H 1.0000 0 1.008 -7.352851 3.570394 0.551331 + 10 O 8.0000 0 15.999 5.318218 -2.343301 -0.756468 + 11 O 8.0000 0 15.999 0.502208 4.921647 0.255674 + 12 C 6.0000 0 12.011 -5.296008 3.765357 0.862550 + 13 C 6.0000 0 12.011 5.233651 2.741198 -0.348976 + 14 H 1.0000 0 1.008 -7.278942 -1.210640 0.542873 + 15 H 1.0000 0 1.008 6.271639 2.316788 -2.114506 + 16 H 1.0000 0 1.008 6.488695 2.264511 1.257299 + 17 H 1.0000 0 1.008 4.686043 4.752608 -0.268165 + 18 H 1.0000 0 1.008 -4.496883 5.171544 -0.460440 + 19 H 1.0000 0 1.008 -4.951482 4.453971 2.811090 + 20 H 1.0000 0 1.008 1.225129 -4.723145 -0.571967 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414989292045 0.00000000 0.00000000 + N 2 1 0 1.394891720845 115.53347461 0.00000000 + C 1 2 3 1.427999003214 127.33652332 359.75967041 + C 4 1 2 1.441479403029 111.10554856 0.98039690 + C 3 2 1 1.372910197722 122.11316538 0.11202397 + N 5 4 1 1.387917309953 131.33224453 181.03151557 + C 7 5 4 1.366906627499 105.77512087 178.17149650 + N 8 7 5 1.336166282706 113.71447114 359.25592735 + H 7 5 4 2.091961422393 154.76639326 10.99398206 + O 2 1 3 1.223632145028 122.09761301 179.77762091 + O 4 1 2 1.232296001268 122.37098986 180.90731797 + C 10 7 5 1.105647445268 41.06460416 334.77857705 + C 1 2 3 1.460324511061 115.08962599 180.12832200 + H 8 7 5 1.098354948344 121.32117998 179.69116665 + H 14 1 2 1.106807842320 110.24034452 55.34797532 + H 14 1 2 1.107800205773 110.45742026 296.44559425 + H 14 1 2 1.103962217203 107.14025307 176.25815075 + H 13 10 7 1.105747907906 110.17990732 120.54361869 + H 13 10 7 1.108710626005 109.33419379 238.77667167 + H 3 2 1 1.021422076756 116.42157178 178.60430912 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.673942244397 0.00000000 0.00000000 + N 2 1 0 2.635963338871 115.53347461 0.00000000 + C 1 2 3 2.698527035587 127.33652332 359.75967041 + C 4 1 2 2.724001299412 111.10554856 0.98039690 + C 3 2 1 2.594424280161 122.11316538 0.11202397 + N 5 4 1 2.622783612339 131.33224453 181.03151557 + C 7 5 4 2.583079176614 105.77512087 178.17149650 + N 8 7 5 2.524988343693 113.71447114 359.25592735 + H 7 5 4 3.953234171050 154.76639326 10.99398206 + O 2 1 3 2.312329642766 122.09761301 179.77762091 + O 4 1 2 2.328701958323 122.37098986 180.90731797 + C 10 7 5 2.089370872226 41.06460416 334.77857705 + C 1 2 3 2.759613392559 115.08962599 180.12832200 + H 8 7 5 2.075590050207 121.32117998 179.69116665 + H 14 1 2 2.091563704862 110.24034452 55.34797532 + H 14 1 2 2.093439000013 110.45742026 296.44559425 + H 14 1 2 2.086186252711 107.14025307 176.25815075 + H 13 10 7 2.089560719099 110.17990732 120.54361869 + H 13 10 7 2.095159444918 109.33419379 238.77667167 + H 3 2 1 1.930207992210 116.42157178 178.60430912 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4572 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11755 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1646 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 595 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 79 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.343491937908 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.333e-04 +Time for diagonalization ... 0.007 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103838 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.0 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8883568260055199 0.00e+00 1.02e-04 4.87e-03 1.60e-02 0.700 1.9 + 2 -639.8886637121943295 -3.07e-04 9.56e-05 4.46e-03 1.24e-02 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -639.8888988859837355 -2.35e-04 7.50e-05 3.38e-03 8.98e-03 0.700 1.3 + 4 -639.8890652494558253 -1.66e-04 1.85e-04 8.12e-03 6.38e-03 0.000 1.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8894546460226138 -3.89e-04 1.40e-05 4.46e-04 2.94e-04 1.6 + *** Restarting incremental Fock matrix formation *** + 6 -639.8894543678038644 2.78e-07 3.68e-05 1.25e-03 1.61e-04 2.1 + 7 -639.8894479179621158 6.45e-06 2.92e-05 9.56e-04 5.59e-04 1.5 + 8 -639.8894550472889478 -7.13e-06 4.84e-06 1.17e-04 2.62e-05 1.5 + 9 -639.8894549629458197 8.43e-08 3.53e-06 9.50e-05 7.29e-05 1.4 + 10 -639.8894550604331926 -9.75e-08 1.49e-06 5.04e-05 7.75e-06 1.3 + 11 -639.8894550500899641 1.03e-08 9.93e-07 3.10e-05 1.46e-05 1.3 + 12 -639.8894550578891085 -7.80e-09 3.28e-07 9.28e-06 1.72e-06 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88945505537890 Eh -17412.27730 eV + +Components: +Nuclear Repulsion : 806.34349193790763 Eh 21941.72191 eV +Electronic Energy : -1446.23294699328653 Eh -39353.99921 eV +One Electron Energy: -2470.66080464231709 Eh -67230.09841 eV +Two Electron Energy: 1024.42785764903056 Eh 27876.09920 eV + +Virial components: +Potential Energy : -1273.72547902635461 Eh -34659.83236 eV +Kinetic Energy : 633.83602397097570 Eh 17247.55506 eV +Virial Ratio : 2.00955046866298 + +DFT components: +N(Alpha) : 47.000052167953 electrons +N(Beta) : 47.000052167953 electrons +N(Total) : 94.000104335907 electrons +E(X) : -81.785504980829 Eh +E(C) : -3.209161286367 Eh +E(XC) : -84.994666267196 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.7991e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.2764e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.2770e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9375e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7206e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.7506e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 19 sec +Finished LeanSCF after 19.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025383464 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914838519626 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.4 sec) +XC gradient ... done ( 9.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000335241 0.000125054 -0.000022341 + 2 C : 0.000339865 -0.000237022 -0.000051563 + 3 N : 0.000146215 -0.000394535 -0.000041054 + 4 C : 0.000169929 0.000348934 0.000006662 + 5 C : -0.000347152 -0.000106036 0.000024258 + 6 C : -0.000552375 -0.000180288 0.000037522 + 7 N : -0.000343122 -0.000019068 0.000030926 + 8 C : 0.000076403 -0.000161017 -0.000020636 + 9 N : -0.000295339 -0.000388495 -0.000006947 + 10 H : -0.000078524 0.000074769 0.000008817 + 11 O : 0.000347284 -0.000272584 -0.000057008 + 12 O : 0.000133226 0.000521040 0.000015402 + 13 C : -0.000402212 0.000366117 0.000080642 + 14 C : 0.000420923 0.000256133 -0.000021565 + 15 H : -0.000087953 -0.000060345 0.000001843 + 16 H : 0.000096052 0.000040347 -0.000032319 + 17 H : 0.000103105 0.000041727 0.000023392 + 18 H : 0.000066317 0.000072468 -0.000002468 + 19 H : -0.000086925 0.000098260 -0.000004479 + 20 H : -0.000092397 0.000089781 0.000056154 + 21 H : 0.000051439 -0.000215239 -0.000025237 + +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 ... 0.0016341851 +RMS gradient ... 0.0002058880 +MAX gradient ... 0.0005523747 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000477314 0.000004474 0.000017602 + 2 C : -0.000000832 -0.000261270 0.000247486 + 3 N : -0.000394866 0.000393000 0.000647912 + 4 C : 0.000303475 -0.000025627 -0.000760154 + 5 C : 0.000304275 -0.000086356 0.000841409 + 6 C : 0.000048436 -0.000129091 -0.000159132 + 7 N : -0.000532548 0.000233357 -0.000558866 + 8 C : 0.000190744 -0.000199873 0.000908475 + 9 N : -0.000403007 -0.000047093 -0.000850237 + 10 H : 0.000037822 -0.000086696 0.000081324 + 11 O : 0.000280043 -0.000071703 -0.000217523 + 12 O : 0.000114500 0.000040908 0.000232623 + 13 C : -0.000014019 -0.000236581 -0.000236567 + 14 C : 0.000242295 0.000040960 -0.000169603 + 15 H : -0.000004494 0.000060993 0.000074959 + 16 H : 0.000106651 -0.000177411 0.000138476 + 17 H : -0.000044563 0.000133505 -0.000086894 + 18 H : -0.000186251 0.000110878 0.000111394 + 19 H : 0.000105964 0.000280688 -0.000047936 + 20 H : -0.000015476 0.000040902 0.000056994 + 21 H : 0.000339165 -0.000017963 -0.000271743 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0001785701 0.0001657111 -0.0003570387 + +Norm of the Cartesian gradient ... 0.0024314150 +RMS gradient ... 0.0003063295 +MAX gradient ... 0.0009084750 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.727 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.429 sec ( 3.4%) +RI-J Coulomb gradient .... 2.356 sec ( 18.5%) +XC gradient .... 9.905 sec ( 77.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914838520 Eh +Current gradient norm .... 0.002431415 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 .... 0.982453082 +Lowest eigenvalues of augmented Hessian: + -0.000057889 0.000709869 0.008059903 0.011405030 0.017320938 +Length of the computed step .... 0.189841020 +The final length of the internal step .... 0.189841020 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0185265865 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0359621209 RMS(Int)= 0.8614707292 + Iter 5: RMS(Cart)= 0.0000000551 RMS(Int)= 0.0000000408 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000029988 +Previously predicted energy change .... -0.000067798 +Actually observed energy change .... -0.000077357 +Ratio of predicted to observed change .... 1.140990275 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000773574 0.0000050000 NO + RMS gradient 0.0001502401 0.0001000000 NO + MAX gradient 0.0004626156 0.0003000000 NO + RMS step 0.0185265865 0.0020000000 NO + MAX step 0.0862771165 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0007 Max(Angles) 0.42 + Max(Dihed) 4.94 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) 1.4150 0.000027 0.0001 1.4151 + 2. B(N 2,C 1) 1.3949 0.000026 0.0002 1.3951 + 3. B(C 3,N 0) 1.4280 -0.000323 0.0005 1.4285 + 4. B(C 4,C 3) 1.4415 0.000178 0.0002 1.4416 + 5. B(C 5,C 4) 1.3945 0.000107 0.0001 1.3946 + 6. B(C 5,N 2) 1.3729 0.000084 0.0001 1.3730 + 7. B(N 6,C 4) 1.3879 0.000303 0.0001 1.3880 + 8. B(C 7,N 6) 1.3669 0.000071 -0.0001 1.3668 + 9. B(N 8,C 7) 1.3362 0.000015 0.0001 1.3363 + 10. B(N 8,C 5) 1.3587 0.000291 0.0000 1.3587 + 11. B(O 10,C 1) 1.2236 0.000310 -0.0004 1.2232 + 12. B(O 11,C 3) 1.2323 0.000053 -0.0002 1.2321 + 13. B(C 12,H 9) 1.1056 -0.000039 -0.0001 1.1056 + 14. B(C 12,N 6) 1.4529 -0.000081 -0.0002 1.4527 + 15. B(C 13,N 0) 1.4603 0.000162 0.0000 1.4604 + 16. B(H 14,C 7) 1.0984 0.000003 -0.0000 1.0983 + 17. B(H 15,C 13) 1.1068 -0.000032 0.0007 1.1075 + 18. B(H 16,C 13) 1.1078 -0.000122 -0.0006 1.1072 + 19. B(H 17,C 13) 1.1040 0.000164 -0.0002 1.1037 + 20. B(H 18,C 12) 1.1057 0.000257 -0.0002 1.1055 + 21. B(H 19,C 12) 1.1087 0.000063 -0.0000 1.1087 + 22. B(H 20,N 2) 1.0214 0.000082 0.0000 1.0214 + 23. A(C 1,N 0,C 3) 127.34 0.000108 -0.00 127.33 + 24. A(C 3,N 0,C 13) 117.57 -0.000272 0.13 117.70 + 25. A(C 1,N 0,C 13) 115.09 0.000164 -0.14 114.95 + 26. A(N 0,C 1,N 2) 115.53 -0.000164 -0.02 115.51 + 27. A(N 0,C 1,O 10) 122.10 0.000023 -0.07 122.02 + 28. A(N 2,C 1,O 10) 122.37 0.000141 0.06 122.43 + 29. A(C 1,N 2,C 5) 122.11 0.000225 -0.04 122.07 + 30. A(C 5,N 2,H 20) 121.45 0.000234 -0.03 121.42 + 31. A(C 1,N 2,H 20) 116.42 -0.000463 0.08 116.50 + 32. A(C 4,C 3,O 11) 126.52 0.000071 -0.01 126.51 + 33. A(N 0,C 3,C 4) 111.11 0.000068 -0.05 111.06 + 34. A(N 0,C 3,O 11) 122.37 -0.000139 0.06 122.43 + 35. A(C 3,C 4,N 6) 131.33 0.000057 -0.01 131.32 + 36. A(C 3,C 4,C 5) 123.79 -0.000029 0.02 123.81 + 37. A(C 5,C 4,N 6) 104.83 -0.000033 -0.01 104.82 + 38. A(N 2,C 5,C 4) 120.10 -0.000212 -0.00 120.09 + 39. A(C 4,C 5,N 8) 112.14 0.000005 -0.00 112.14 + 40. A(N 2,C 5,N 8) 127.77 0.000206 0.00 127.77 + 41. A(C 7,N 6,C 12) 127.97 -0.000008 -0.01 127.96 + 42. A(C 4,N 6,C 12) 126.20 0.000043 -0.00 126.20 + 43. A(C 4,N 6,C 7) 105.78 -0.000040 0.02 105.79 + 44. A(N 6,C 7,N 8) 113.71 0.000109 -0.01 113.70 + 45. A(N 8,C 7,H 14) 124.96 0.000010 -0.01 124.95 + 46. A(N 6,C 7,H 14) 121.32 -0.000122 0.02 121.34 + 47. A(C 5,N 8,C 7) 103.53 -0.000046 0.01 103.54 + 48. A(N 6,C 12,H 18) 109.83 0.000231 -0.01 109.81 + 49. A(N 6,C 12,H 9) 108.94 -0.000159 -0.04 108.90 + 50. A(H 18,C 12,H 19) 107.74 -0.000070 0.06 107.81 + 51. A(H 9,C 12,H 19) 109.33 -0.000050 0.00 109.34 + 52. A(N 6,C 12,H 19) 110.80 -0.000002 0.01 110.81 + 53. A(H 9,C 12,H 18) 110.18 0.000052 -0.01 110.17 + 54. A(H 16,C 13,H 17) 110.32 -0.000027 0.42 110.73 + 55. A(H 15,C 13,H 17) 111.01 0.000203 -0.34 110.67 + 56. A(N 0,C 13,H 17) 107.14 -0.000240 -0.08 107.06 + 57. A(H 15,C 13,H 16) 107.70 -0.000100 -0.09 107.60 + 58. A(N 0,C 13,H 16) 110.46 0.000117 -0.15 110.31 + 59. A(N 0,C 13,H 15) 110.24 0.000052 0.24 110.48 + 60. D(O 10,C 1,N 0,C 3) 179.54 -0.000128 -0.20 179.34 + 61. D(N 2,C 1,N 0,C 3) -0.24 0.000037 -0.09 -0.33 + 62. D(O 10,C 1,N 0,C 13) -0.09 -0.000125 -0.09 -0.19 + 63. D(N 2,C 1,N 0,C 13) -179.87 0.000040 0.02 -179.85 + 64. D(H 20,N 2,C 1,N 0) 178.60 -0.000184 0.17 178.77 + 65. D(H 20,N 2,C 1,O 10) -1.17 -0.000019 0.28 -0.89 + 66. D(C 5,N 2,C 1,O 10) -179.66 0.000122 0.40 -179.27 + 67. D(C 5,N 2,C 1,N 0) 0.11 -0.000043 0.29 0.40 + 68. D(O 11,C 3,N 0,C 13) 0.53 -0.000121 0.02 0.55 + 69. D(O 11,C 3,N 0,C 1) -179.09 -0.000120 0.12 -178.97 + 70. D(C 4,C 3,N 0,C 1) 0.98 0.000061 -0.19 0.79 + 71. D(C 4,C 3,N 0,C 13) -179.40 0.000059 -0.29 -179.69 + 72. D(N 6,C 4,C 3,N 0) -178.97 0.000009 0.19 -178.78 + 73. D(C 5,C 4,C 3,O 11) 178.36 0.000027 0.00 178.36 + 74. D(C 5,C 4,C 3,N 0) -1.71 -0.000163 0.34 -1.37 + 75. D(N 6,C 4,C 3,O 11) 1.11 0.000199 -0.15 0.96 + 76. D(N 8,C 5,C 4,N 6) -0.19 0.000047 -0.02 -0.22 + 77. D(N 2,C 5,C 4,N 6) 179.62 0.000033 -0.06 179.56 + 78. D(N 2,C 5,C 4,C 3) 1.75 0.000164 -0.18 1.58 + 79. D(N 8,C 5,N 2,H 20) 0.52 0.000089 -0.07 0.45 + 80. D(N 8,C 5,N 2,C 1) 178.93 -0.000069 -0.21 178.72 + 81. D(N 8,C 5,C 4,C 3) -178.06 0.000178 -0.14 -178.20 + 82. D(C 4,C 5,N 2,H 20) -179.26 0.000106 -0.03 -179.30 + 83. D(C 4,C 5,N 2,C 1) -0.84 -0.000052 -0.18 -1.02 + 84. D(C 12,N 6,C 4,C 5) 178.05 0.000082 -0.22 177.83 + 85. D(C 12,N 6,C 4,C 3) -4.31 -0.000066 -0.09 -4.40 + 86. D(C 7,N 6,C 4,C 5) 0.53 0.000188 -0.33 0.20 + 87. D(C 7,N 6,C 4,C 3) 178.17 0.000040 -0.20 177.97 + 88. D(H 14,C 7,N 6,C 4) 179.69 -0.000072 0.14 179.83 + 89. D(N 8,C 7,N 6,C 12) -178.20 -0.000276 0.47 -177.73 + 90. D(N 8,C 7,N 6,C 4) -0.74 -0.000383 0.58 -0.17 + 91. D(H 14,C 7,N 6,C 12) 2.23 0.000036 0.04 2.27 + 92. D(C 5,N 8,C 7,H 14) -179.84 0.000075 -0.17 -180.01 + 93. D(C 5,N 8,C 7,N 6) 0.61 0.000401 -0.58 0.03 + 94. D(C 7,N 8,C 5,C 4) -0.24 -0.000265 0.38 0.14 + 95. D(C 7,N 8,C 5,N 2) 179.97 -0.000249 0.41 180.38 + 96. D(H 19,C 12,N 6,C 4) -72.69 -0.000049 0.17 -72.51 + 97. D(H 18,C 12,N 6,C 7) -136.80 -0.000121 0.37 -136.43 + 98. D(H 18,C 12,N 6,C 4) 46.23 0.000009 0.25 46.48 + 99. D(H 9,C 12,N 6,C 7) -16.04 -0.000014 0.31 -15.73 + 100. D(H 9,C 12,N 6,C 4) 166.99 0.000116 0.18 167.17 + 101. D(H 17,C 13,N 0,C 1) 176.26 0.000012 4.48 180.74 + 102. D(H 16,C 13,N 0,C 3) 116.78 -0.000099 4.94 121.72 + 103. D(H 16,C 13,N 0,C 1) -63.55 -0.000100 4.86 -58.69 + 104. D(H 15,C 13,N 0,C 3) -124.32 -0.000116 4.89 -119.43 + 105. D(H 15,C 13,N 0,C 1) 55.35 -0.000117 4.81 60.16 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.811 %) +Internal coordinates : 0.000 s ( 0.904 %) +B/P matrices and projection : 0.001 s (31.711 %) +Hessian update/contruction : 0.001 s (14.604 %) +Making the step : 0.001 s (27.051 %) +Converting the step to Cartesian: 0.000 s ( 3.802 %) +Storing new data : 0.000 s ( 1.344 %) +Checking convergence : 0.000 s ( 1.762 %) +Final printing : 0.001 s (17.988 %) +Total time : 0.004 s + +Time for energy+gradient : 34.190 s +Time for complete geometry iter : 34.232 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.539167 0.667651 -0.117104 + C 1.712555 -0.731488 -0.238671 + N 0.543404 -1.490206 -0.176535 + C 0.311200 1.377194 0.053499 + C -0.807794 0.470123 0.110787 + C -0.692486 -0.913887 -0.016585 + N -2.169898 0.702384 0.242564 + C -2.763642 -0.527663 0.191595 + N -1.899822 -1.535031 0.034654 + H -3.892260 1.887644 0.284136 + O 2.815355 -1.237377 -0.394076 + O 0.263542 2.605874 0.131474 + C -2.804172 1.992916 0.449173 + C 2.770742 1.449306 -0.187035 + H -3.853004 -0.640101 0.275221 + H 3.277270 1.288287 -1.158683 + H 3.470773 1.135892 0.611528 + H 2.488809 2.509483 -0.065583 + H -2.382166 2.734629 -0.253638 + H -2.622918 2.360550 1.479306 + H 0.649870 -2.500562 -0.282237 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.908604 1.261677 -0.221294 + 1 C 6.0000 0 12.011 3.236259 -1.382312 -0.451024 + 2 N 7.0000 0 14.007 1.026885 -2.816082 -0.333603 + 3 C 6.0000 0 12.011 0.588082 2.602520 0.101098 + 4 C 6.0000 0 12.011 -1.526509 0.888403 0.209357 + 5 C 6.0000 0 12.011 -1.308608 -1.726996 -0.031342 + 6 N 7.0000 0 14.007 -4.100513 1.327313 0.458379 + 7 C 6.0000 0 12.011 -5.222526 -0.997138 0.362062 + 8 N 7.0000 0 14.007 -3.590142 -2.900788 0.065487 + 9 H 1.0000 0 1.008 -7.355305 3.567129 0.536939 + 10 O 8.0000 0 15.999 5.320250 -2.338304 -0.744695 + 11 O 8.0000 0 15.999 0.498023 4.924389 0.248451 + 12 C 6.0000 0 12.011 -5.299116 3.766065 0.848813 + 13 C 6.0000 0 12.011 5.235943 2.738791 -0.353445 + 14 H 1.0000 0 1.008 -7.281123 -1.209615 0.520093 + 15 H 1.0000 0 1.008 6.193144 2.434509 -2.189593 + 16 H 1.0000 0 1.008 6.558810 2.146524 1.155621 + 17 H 1.0000 0 1.008 4.703168 4.742236 -0.123934 + 18 H 1.0000 0 1.008 -4.501641 5.167699 -0.479306 + 19 H 1.0000 0 1.008 -4.956597 4.460793 2.795483 + 20 H 1.0000 0 1.008 1.228076 -4.725377 -0.533350 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415073032546 0.00000000 0.00000000 + N 2 1 0 1.395143980273 115.54354038 0.00000000 + C 1 2 3 1.428447081367 127.35293897 359.66834718 + C 4 1 2 1.441599029685 111.06812597 0.77877968 + C 3 2 1 1.373008065421 122.08936606 0.39968519 + N 5 4 1 1.388034068174 131.31531358 181.22258421 + C 7 5 4 1.366800448415 105.79283963 177.97933367 + N 8 7 5 1.336266123034 113.70341927 359.84502020 + H 7 5 4 2.091195610358 154.81890087 10.72744873 + O 2 1 3 1.223210112626 122.02571448 179.67090605 + O 4 1 2 1.232073833248 122.42302350 181.02734950 + C 10 7 5 1.105556462045 41.09033559 335.10285670 + C 1 2 3 1.460359704818 114.94664446 180.13615650 + H 8 7 5 1.098338123406 121.34188752 179.84716710 + H 14 1 2 1.107518529557 110.48104728 60.15229488 + H 14 1 2 1.107237787870 110.31252715 301.30304247 + H 14 1 2 1.103726896336 107.06405785 180.73871621 + H 13 10 7 1.105517959970 110.16222269 120.48583296 + H 13 10 7 1.108685155780 109.34036690 238.78848875 + H 3 2 1 1.021433482143 116.48560994 178.76781131 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.674100491009 0.00000000 0.00000000 + N 2 1 0 2.636440040105 115.54354038 0.00000000 + C 1 2 3 2.699373780583 127.35293897 359.66834718 + C 4 1 2 2.724227361031 111.06812597 0.77877968 + C 3 2 1 2.594609223311 122.08936606 0.39968519 + N 5 4 1 2.623004253400 131.31531358 181.22258421 + C 7 5 4 2.582878527226 105.79283963 177.97933367 + N 8 7 5 2.525177014571 113.70341927 359.84502020 + H 7 5 4 3.951786996035 154.81890087 10.72744873 + O 2 1 3 2.311532117105 122.02571448 179.67090605 + O 4 1 2 2.328282121609 122.42302350 181.02734950 + C 10 7 5 2.089198938852 41.09033559 335.10285670 + C 1 2 3 2.759679899120 114.94664446 180.13615650 + H 8 7 5 2.075558255682 121.34188752 179.84716710 + H 14 1 2 2.092906709105 110.48104728 60.15229488 + H 14 1 2 2.092376184203 110.31252715 301.30304247 + H 14 1 2 2.085741560717 107.06405785 180.73871621 + H 13 10 7 2.089126180474 110.16222269 120.48583296 + H 13 10 7 2.095111313168 109.34036690 238.78848875 + H 3 2 1 1.930229545268 116.48560994 178.76781131 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4572 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11758 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1646 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 595 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 79 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.329861259279 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.343e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103850 +Total number of batches ... 1636 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.1 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: 44.1 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 1.1 sec +Maximum memory used throughout the entire GUESS-calculation: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8880551483979389 0.00e+00 1.16e-04 5.97e-03 1.90e-02 0.700 3.7 + 2 -639.8884514780748987 -3.96e-04 1.11e-04 5.46e-03 1.47e-02 0.700 3.3 + ***Turning on AO-DIIS*** + 3 -639.8887558224097347 -3.04e-04 8.73e-05 4.14e-03 1.07e-02 0.700 1.3 + 4 -639.8889715599319743 -2.16e-04 2.16e-04 9.95e-03 7.58e-03 0.000 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -639.8894761279940440 -5.05e-04 7.51e-06 2.13e-04 1.19e-04 1.3 + *** Restarting incremental Fock matrix formation *** + 6 -639.8894762592086636 -1.31e-07 1.03e-05 3.50e-04 3.75e-05 2.3 + 7 -639.8894759169201052 3.42e-07 7.38e-06 2.80e-04 1.37e-04 1.3 + 8 -639.8894763353576991 -4.18e-07 1.40e-06 3.23e-05 8.28e-06 1.4 + 9 -639.8894763334470781 1.91e-09 8.41e-07 2.42e-05 2.01e-05 1.4 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88947633890314 Eh -17412.27787 eV + +Components: +Nuclear Repulsion : 806.32986125927926 Eh 21941.35100 eV +Electronic Energy : -1446.21933759818239 Eh -39353.62888 eV +One Electron Energy: -2470.63413623070801 Eh -67229.37272 eV +Two Electron Energy: 1024.41479863252562 Eh 27875.74385 eV + +Virial components: +Potential Energy : -1273.72558281360648 Eh -34659.83518 eV +Kinetic Energy : 633.83610647470334 Eh 17247.55731 eV +Virial Ratio : 2.00955037083303 + +DFT components: +N(Alpha) : 47.000061014549 electrons +N(Beta) : 47.000061014549 electrons +N(Total) : 94.000122029099 electrons +E(X) : -81.785510328729 Eh +E(C) : -3.209140943620 Eh +E(XC) : -84.994651272348 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.9106e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4172e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.4095e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1857e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0105e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.1909e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 19 sec +Finished LeanSCF after 19.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 24.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025383406 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914859744462 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.1 sec) +XC gradient ... done ( 8.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000335263 0.000125188 -0.000022166 + 2 C : 0.000340265 -0.000236588 -0.000049864 + 3 N : 0.000146536 -0.000394925 -0.000038140 + 4 C : 0.000169506 0.000349416 0.000007308 + 5 C : -0.000345623 -0.000104971 0.000023906 + 6 C : -0.000549093 -0.000181505 0.000035874 + 7 N : -0.000343431 -0.000018695 0.000030445 + 8 C : 0.000072090 -0.000161220 -0.000019224 + 9 N : -0.000295031 -0.000388841 -0.000005229 + 10 H : -0.000078603 0.000074698 0.000008515 + 11 O : 0.000347617 -0.000271907 -0.000055206 + 12 O : 0.000132765 0.000521224 0.000015517 + 13 C : -0.000402528 0.000366057 0.000078642 + 14 C : 0.000421321 0.000255227 -0.000022998 + 15 H : -0.000088105 -0.000060337 0.000001376 + 16 H : 0.000096724 0.000043495 -0.000034989 + 17 H : 0.000101833 0.000038487 0.000020346 + 18 H : 0.000066537 0.000072433 -0.000000996 + 19 H : -0.000086893 0.000098222 -0.000005017 + 20 H : -0.000092569 0.000089943 0.000055755 + 21 H : 0.000051420 -0.000215401 -0.000023857 + +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 ... 0.0016326067 +RMS gradient ... 0.0002056891 +MAX gradient ... 0.0005490929 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000514099 0.000152894 -0.000297963 + 2 C : 0.000695105 -0.000517179 0.000519893 + 3 N : -0.000455638 0.000328038 0.000395483 + 4 C : 0.000213865 0.000314310 -0.000073598 + 5 C : 0.000331534 0.000050822 0.000316645 + 6 C : 0.000046283 -0.000188784 -0.000425532 + 7 N : -0.000591619 0.000175311 0.000108490 + 8 C : -0.000115330 0.000054259 -0.000390954 + 9 N : -0.000292037 -0.000167212 0.000316129 + 10 H : 0.000121204 -0.000134264 0.000056258 + 11 O : -0.000159208 0.000393815 -0.000280819 + 12 O : -0.000115670 -0.000146046 -0.000029406 + 13 C : 0.000088704 -0.000147179 -0.000020641 + 14 C : 0.000426773 -0.000057747 -0.000183061 + 15 H : -0.000004115 0.000043004 -0.000016227 + 16 H : 0.000192603 -0.000118579 0.000135630 + 17 H : 0.000106792 0.000008198 -0.000164577 + 18 H : -0.000248879 -0.000122165 0.000156222 + 19 H : 0.000055188 0.000076725 -0.000035437 + 20 H : -0.000051367 0.000052418 0.000080560 + 21 H : 0.000269911 -0.000050640 -0.000167095 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000948091 0.0000945140 -0.0003510070 + +Norm of the Cartesian gradient ... 0.0020351831 +RMS gradient ... 0.0002564090 +MAX gradient ... 0.0006951051 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.215 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.418 sec ( 3.7%) +RI-J Coulomb gradient .... 2.089 sec ( 18.6%) +XC gradient .... 8.673 sec ( 77.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914859744 Eh +Current gradient norm .... 0.002035183 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 .... 0.998231809 +Lowest eigenvalues of augmented Hessian: + -0.000018966 0.000987723 0.007640786 0.010336077 0.017300620 +Length of the computed step .... 0.059546481 +The final length of the internal step .... 0.059546481 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0058111415 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0100732067 RMS(Int)= 0.8655756710 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000009517 +Previously predicted energy change .... -0.000029988 +Actually observed energy change .... -0.000021225 +Ratio of predicted to observed change .... 0.707784618 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000212248 0.0000050000 NO + RMS gradient 0.0001530857 0.0001000000 NO + MAX gradient 0.0004439116 0.0003000000 NO + RMS step 0.0058111415 0.0020000000 NO + MAX step 0.0241181558 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.14 + Max(Dihed) 1.38 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4151 -0.000091 0.0003 1.4154 + 2. B(N 2,C 1) 1.3951 0.000227 -0.0001 1.3951 + 3. B(C 3,N 0) 1.4284 0.000110 0.0001 1.4285 + 4. B(C 4,C 3) 1.4416 0.000240 -0.0001 1.4415 + 5. B(C 5,C 4) 1.3946 0.000191 -0.0001 1.3945 + 6. B(C 5,N 2) 1.3730 0.000145 -0.0000 1.3730 + 7. B(N 6,C 4) 1.3880 0.000410 -0.0003 1.3878 + 8. B(C 7,N 6) 1.3668 0.000024 0.0000 1.3668 + 9. B(N 8,C 7) 1.3363 0.000100 0.0000 1.3363 + 10. B(N 8,C 5) 1.3587 0.000372 -0.0002 1.3585 + 11. B(O 10,C 1) 1.2232 -0.000270 -0.0000 1.2232 + 12. B(O 11,C 3) 1.2321 -0.000142 -0.0001 1.2320 + 13. B(C 12,H 9) 1.1056 -0.000113 0.0000 1.1056 + 14. B(C 12,N 6) 1.4527 -0.000225 0.0001 1.4529 + 15. B(C 13,N 0) 1.4604 0.000254 -0.0001 1.4602 + 16. B(H 14,C 7) 1.0983 -0.000002 -0.0000 1.0983 + 17. B(H 15,C 13) 1.1075 -0.000016 -0.0002 1.1073 + 18. B(H 16,C 13) 1.1072 -0.000054 0.0002 1.1074 + 19. B(H 17,C 13) 1.1037 -0.000033 -0.0000 1.1037 + 20. B(H 18,C 12) 1.1055 0.000092 0.0001 1.1056 + 21. B(H 19,C 12) 1.1087 0.000083 -0.0001 1.1086 + 22. B(H 20,N 2) 1.0214 0.000095 -0.0001 1.0213 + 23. A(C 1,N 0,C 3) 127.35 0.000095 -0.01 127.35 + 24. A(C 3,N 0,C 13) 117.70 0.000319 -0.08 117.62 + 25. A(C 1,N 0,C 13) 114.95 -0.000414 0.10 115.05 + 26. A(N 0,C 1,N 2) 115.54 -0.000100 -0.00 115.54 + 27. A(N 0,C 1,O 10) 122.03 -0.000283 0.06 122.09 + 28. A(N 2,C 1,O 10) 122.43 0.000382 -0.05 122.38 + 29. A(C 1,N 2,C 5) 122.09 0.000181 -0.03 122.06 + 30. A(C 5,N 2,H 20) 121.40 0.000176 -0.07 121.34 + 31. A(C 1,N 2,H 20) 116.49 -0.000361 0.09 116.58 + 32. A(C 4,C 3,O 11) 126.51 -0.000129 0.03 126.54 + 33. A(N 0,C 3,C 4) 111.07 -0.000023 0.02 111.08 + 34. A(N 0,C 3,O 11) 122.42 0.000152 -0.05 122.38 + 35. A(C 3,C 4,N 6) 131.32 0.000031 0.02 131.33 + 36. A(C 3,C 4,C 5) 123.82 0.000045 -0.01 123.81 + 37. A(C 5,C 4,N 6) 104.82 -0.000079 0.01 104.83 + 38. A(N 2,C 5,C 4) 120.11 -0.000198 0.02 120.13 + 39. A(C 4,C 5,N 8) 112.13 -0.000035 -0.00 112.13 + 40. A(N 2,C 5,N 8) 127.76 0.000234 -0.02 127.74 + 41. A(C 7,N 6,C 12) 127.96 -0.000054 0.01 127.96 + 42. A(C 4,N 6,C 12) 126.20 -0.000000 -0.01 126.19 + 43. A(C 4,N 6,C 7) 105.79 0.000055 0.01 105.80 + 44. A(N 6,C 7,N 8) 113.70 0.000037 -0.02 113.69 + 45. A(N 8,C 7,H 14) 124.95 0.000020 -0.01 124.95 + 46. A(N 6,C 7,H 14) 121.34 -0.000057 0.02 121.36 + 47. A(C 5,N 8,C 7) 103.55 0.000022 0.01 103.55 + 48. A(N 6,C 12,H 18) 109.81 0.000061 -0.03 109.78 + 49. A(N 6,C 12,H 9) 108.90 -0.000241 0.03 108.92 + 50. A(H 18,C 12,H 19) 107.81 -0.000009 0.03 107.83 + 51. A(H 9,C 12,H 19) 109.34 -0.000008 0.02 109.36 + 52. A(N 6,C 12,H 19) 110.81 0.000102 -0.01 110.80 + 53. A(H 9,C 12,H 18) 110.16 0.000101 -0.03 110.14 + 54. A(H 16,C 13,H 17) 110.73 0.000057 -0.12 110.61 + 55. A(H 15,C 13,H 17) 110.67 0.000244 -0.01 110.67 + 56. A(N 0,C 13,H 17) 107.06 -0.000444 0.14 107.20 + 57. A(H 15,C 13,H 16) 107.60 -0.000240 0.09 107.69 + 58. A(N 0,C 13,H 16) 110.31 0.000177 0.02 110.33 + 59. A(N 0,C 13,H 15) 110.48 0.000218 -0.11 110.37 + 60. D(O 10,C 1,N 0,C 3) 179.34 -0.000137 0.31 179.65 + 61. D(N 2,C 1,N 0,C 3) -0.33 0.000093 0.04 -0.29 + 62. D(O 10,C 1,N 0,C 13) -0.19 -0.000168 0.26 0.07 + 63. D(N 2,C 1,N 0,C 13) -179.86 0.000062 -0.01 -179.87 + 64. D(H 20,N 2,C 1,N 0) 178.77 -0.000140 0.57 179.34 + 65. D(H 20,N 2,C 1,O 10) -0.90 0.000093 0.30 -0.60 + 66. D(C 5,N 2,C 1,O 10) -179.27 0.000237 -0.46 -179.73 + 67. D(C 5,N 2,C 1,N 0) 0.40 0.000004 -0.19 0.21 + 68. D(O 11,C 3,N 0,C 13) 0.55 0.000011 -0.08 0.47 + 69. D(O 11,C 3,N 0,C 1) -178.97 -0.000017 -0.12 -179.09 + 70. D(C 4,C 3,N 0,C 1) 0.78 -0.000088 -0.07 0.71 + 71. D(C 4,C 3,N 0,C 13) -179.70 -0.000060 -0.03 -179.73 + 72. D(N 6,C 4,C 3,N 0) -178.78 0.000092 -0.30 -179.08 + 73. D(C 5,C 4,C 3,O 11) 178.36 -0.000082 0.32 178.68 + 74. D(C 5,C 4,C 3,N 0) -1.38 -0.000008 0.26 -1.12 + 75. D(N 6,C 4,C 3,O 11) 0.96 0.000019 -0.24 0.72 + 76. D(N 8,C 5,C 4,N 6) -0.22 -0.000017 0.07 -0.15 + 77. D(N 2,C 5,C 4,N 6) 179.56 0.000014 -0.01 179.54 + 78. D(N 2,C 5,C 4,C 3) 1.58 0.000091 -0.45 1.13 + 79. D(N 8,C 5,N 2,H 20) 0.44 0.000106 -0.49 -0.05 + 80. D(N 8,C 5,N 2,C 1) 178.73 -0.000053 0.30 179.02 + 81. D(N 8,C 5,C 4,C 3) -178.20 0.000060 -0.36 -178.56 + 82. D(C 4,C 5,N 2,H 20) -179.30 0.000071 -0.39 -179.69 + 83. D(C 4,C 5,N 2,C 1) -1.01 -0.000089 0.39 -0.62 + 84. D(C 12,N 6,C 4,C 5) 177.84 -0.000045 -0.02 177.82 + 85. D(C 12,N 6,C 4,C 3) -4.40 -0.000129 0.47 -3.93 + 86. D(C 7,N 6,C 4,C 5) 0.22 -0.000070 -0.02 0.20 + 87. D(C 7,N 6,C 4,C 3) 177.98 -0.000155 0.47 178.44 + 88. D(H 14,C 7,N 6,C 4) 179.85 0.000022 0.08 179.92 + 89. D(N 8,C 7,N 6,C 12) -177.72 0.000114 -0.04 -177.76 + 90. D(N 8,C 7,N 6,C 4) -0.15 0.000142 -0.04 -0.20 + 91. D(H 14,C 7,N 6,C 12) 2.28 -0.000006 0.08 2.36 + 92. D(C 5,N 8,C 7,H 14) -179.98 -0.000023 -0.03 -180.01 + 93. D(C 5,N 8,C 7,N 6) 0.02 -0.000148 0.09 0.11 + 94. D(C 7,N 8,C 5,C 4) 0.13 0.000098 -0.10 0.03 + 95. D(C 7,N 8,C 5,N 2) -179.63 0.000065 -0.01 -179.64 + 96. D(H 19,C 12,N 6,C 4) -72.52 -0.000094 -0.06 -72.58 + 97. D(H 18,C 12,N 6,C 7) -136.43 0.000031 -0.05 -136.48 + 98. D(H 18,C 12,N 6,C 4) 46.47 -0.000003 -0.05 46.42 + 99. D(H 9,C 12,N 6,C 7) -15.73 0.000041 -0.09 -15.82 + 100. D(H 9,C 12,N 6,C 4) 167.18 0.000007 -0.09 167.08 + 101. D(H 17,C 13,N 0,C 1) -179.26 0.000125 -1.30 -180.56 + 102. D(H 16,C 13,N 0,C 3) 121.72 -0.000002 -1.38 120.34 + 103. D(H 16,C 13,N 0,C 1) -58.70 0.000025 -1.35 -60.05 + 104. D(H 15,C 13,N 0,C 3) -119.43 -0.000051 -1.34 -120.77 + 105. D(H 15,C 13,N 0,C 1) 60.15 -0.000024 -1.30 58.85 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.886 %) +Internal coordinates : 0.000 s ( 1.016 %) +B/P matrices and projection : 0.001 s (32.482 %) +Hessian update/contruction : 0.000 s (11.071 %) +Making the step : 0.001 s (29.643 %) +Converting the step to Cartesian: 0.000 s ( 3.308 %) +Storing new data : 0.000 s ( 1.302 %) +Checking convergence : 0.000 s ( 1.719 %) +Final printing : 0.001 s (18.573 %) +Total time : 0.004 s + +Time for energy+gradient : 33.532 s +Time for complete geometry iter : 33.565 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.539211 0.667311 -0.118970 + C 1.712062 -0.731940 -0.243945 + N 0.542505 -1.490203 -0.184874 + C 0.311311 1.376741 0.052875 + C -0.808161 0.470259 0.105936 + C -0.692731 -0.913664 -0.020743 + N -2.169567 0.702175 0.242453 + C -2.763257 -0.528007 0.194250 + N -1.899595 -1.535001 0.033778 + H -3.891829 1.888264 0.288151 + O 2.814753 -1.239381 -0.394775 + O 0.265100 2.605074 0.135891 + C -2.803265 1.992869 0.450685 + C 2.769857 1.450484 -0.185306 + H -3.852338 -0.640913 0.280625 + H 3.288006 1.273284 -1.147771 + H 3.459770 1.152590 0.628114 + H 2.486673 2.512512 -0.085171 + H -2.382770 2.734082 -0.253692 + H -2.619091 2.360332 1.480270 + H 0.647883 -2.501253 -0.283988 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.908687 1.261034 -0.224821 + 1 C 6.0000 0 12.011 3.235329 -1.383167 -0.460990 + 2 N 7.0000 0 14.007 1.025186 -2.816076 -0.349360 + 3 C 6.0000 0 12.011 0.588292 2.601664 0.099919 + 4 C 6.0000 0 12.011 -1.527203 0.888661 0.200190 + 5 C 6.0000 0 12.011 -1.309071 -1.726575 -0.039198 + 6 N 7.0000 0 14.007 -4.099888 1.326918 0.458169 + 7 C 6.0000 0 12.011 -5.221798 -0.997788 0.367080 + 8 N 7.0000 0 14.007 -3.589715 -2.900732 0.063831 + 9 H 1.0000 0 1.008 -7.354491 3.568303 0.544527 + 10 O 8.0000 0 15.999 5.319112 -2.342090 -0.746017 + 11 O 8.0000 0 15.999 0.500965 4.922877 0.256797 + 12 C 6.0000 0 12.011 -5.297403 3.765977 0.851672 + 13 C 6.0000 0 12.011 5.234272 2.741017 -0.350178 + 14 H 1.0000 0 1.008 -7.279864 -1.211150 0.530304 + 15 H 1.0000 0 1.008 6.213431 2.406158 -2.168973 + 16 H 1.0000 0 1.008 6.538017 2.178080 1.186963 + 17 H 1.0000 0 1.008 4.699131 4.747959 -0.160950 + 18 H 1.0000 0 1.008 -4.502782 5.166666 -0.479409 + 19 H 1.0000 0 1.008 -4.949364 4.460382 2.797304 + 20 H 1.0000 0 1.008 1.224321 -4.726684 -0.536659 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415414873433 0.00000000 0.00000000 + N 2 1 0 1.395104046710 115.54337028 0.00000000 + C 1 2 3 1.428482197239 127.34087431 359.70108389 + C 4 1 2 1.441437896193 111.08131134 0.71320144 + C 3 2 1 1.373005495963 122.07599483 0.20526248 + N 5 4 1 1.387749537286 131.33183097 180.92876890 + C 7 5 4 1.366798057002 105.79747577 178.44416357 + N 8 7 5 1.336301178157 113.68752769 359.80083043 + H 7 5 4 2.091669996400 154.77940763 11.27065166 + O 2 1 3 1.223181192572 122.07940133 179.93873573 + O 4 1 2 1.232002136295 122.37796030 180.91027021 + C 10 7 5 1.105591221409 41.07530048 334.95600320 + C 1 2 3 1.460222923535 115.04192368 180.13098727 + H 8 7 5 1.098319897456 121.36325105 179.92017791 + H 14 1 2 1.107346515268 110.36578089 58.84780860 + H 14 1 2 1.107416648504 110.32854859 299.95457531 + H 14 1 2 1.103686564079 107.20141060 179.44340230 + H 13 10 7 1.105603722020 110.13566198 120.44526310 + H 13 10 7 1.108599575830 109.35789101 238.77768762 + H 3 2 1 1.021347375479 116.57915735 179.32968809 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.674746476667 0.00000000 0.00000000 + N 2 1 0 2.636364576608 115.54337028 0.00000000 + C 1 2 3 2.699440139963 127.34087431 359.70108389 + C 4 1 2 2.723922862861 111.08131134 0.71320144 + C 3 2 1 2.594604367739 122.07599483 0.20526248 + N 5 4 1 2.622466567946 131.33183097 180.92876890 + C 7 5 4 2.582874008109 105.79747577 178.44416357 + N 8 7 5 2.525243259154 113.68752769 359.80083043 + H 7 5 4 3.952683455737 154.77940763 11.27065166 + O 2 1 3 2.311477466125 122.07940133 179.93873573 + O 4 1 2 2.328146634004 122.37796030 180.91027021 + C 10 7 5 2.089264624531 41.07530048 334.95600320 + C 1 2 3 2.759421419956 115.04192368 180.13098727 + H 8 7 5 2.075523813628 121.36325105 179.92017791 + H 14 1 2 2.092581649208 110.36578089 58.84780860 + H 14 1 2 2.092714181817 110.32854859 299.95457531 + H 14 1 2 2.085665343798 107.20141060 179.44340230 + H 13 10 7 2.089288247262 110.13566198 120.44526310 + H 13 10 7 2.094949590500 109.35789101 238.77768762 + H 3 2 1 1.930066827255 116.57915735 179.32968809 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4572 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11757 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1646 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 595 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 79 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.344157266432 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.318e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103844 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -639.8893355141148049 0.00e+00 4.82e-05 1.59e-03 4.82e-03 0.700 1.9 + 2 -639.8893776743046828 -4.22e-05 4.46e-05 1.46e-03 3.73e-03 0.700 1.4 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -639.8894100619874052 -3.24e-05 1.15e-04 3.68e-03 2.71e-03 1.4 + *** Restarting incremental Fock matrix formation *** + 4 -639.8894865028140657 -7.64e-05 1.20e-05 2.44e-04 4.28e-05 1.9 + 5 -639.8894865181331397 -1.53e-08 8.33e-06 2.27e-04 8.62e-05 1.4 + 6 -639.8894866227382181 -1.05e-07 6.33e-06 1.41e-04 3.52e-05 1.4 + 7 -639.8894866666186090 -4.39e-08 3.58e-06 1.48e-04 3.75e-05 1.3 + 8 -639.8894866726501505 -6.03e-09 3.53e-06 7.08e-05 2.58e-05 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88948669587637 Eh -17412.27816 eV + +Components: +Nuclear Repulsion : 806.34415726643249 Eh 21941.74002 eV +Electronic Energy : -1446.23364396230886 Eh -39354.01817 eV +One Electron Energy: -2470.66392473894712 Eh -67230.18331 eV +Two Electron Energy: 1024.43028077663826 Eh 27876.16514 eV + +Virial components: +Potential Energy : -1273.72679164376405 Eh -34659.86807 eV +Kinetic Energy : 633.83730494788756 Eh 17247.58992 eV +Virial Ratio : 2.00954847829363 + +DFT components: +N(Alpha) : 47.000060602426 electrons +N(Beta) : 47.000060602426 electrons +N(Total) : 94.000121204852 electrons +E(X) : -81.785853920574 Eh +E(C) : -3.209156795326 Eh +E(XC) : -84.995010715900 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.0315e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.0807e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.5258e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7101e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.5780e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.7765e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 13 sec +Finished LeanSCF after 13.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025383936 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914870631821 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) +XC gradient ... done ( 8.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000335306 0.000125223 -0.000022355 + 2 C : 0.000340027 -0.000236873 -0.000050761 + 3 N : 0.000146465 -0.000394682 -0.000041287 + 4 C : 0.000169724 0.000349232 0.000007287 + 5 C : -0.000346538 -0.000105472 0.000023663 + 6 C : -0.000550491 -0.000180860 0.000036601 + 7 N : -0.000343166 -0.000019059 0.000030328 + 8 C : 0.000073893 -0.000161022 -0.000020107 + 9 N : -0.000294983 -0.000388572 -0.000005229 + 10 H : -0.000078573 0.000074725 0.000008665 + 11 O : 0.000347468 -0.000272468 -0.000055403 + 12 O : 0.000133207 0.000521004 0.000016525 + 13 C : -0.000402382 0.000366110 0.000079015 + 14 C : 0.000421164 0.000255850 -0.000022252 + 15 H : -0.000088066 -0.000060369 0.000001682 + 16 H : 0.000096618 0.000042790 -0.000034232 + 17 H : 0.000102197 0.000039391 0.000021278 + 18 H : 0.000066422 0.000072400 -0.000001269 + 19 H : -0.000087027 0.000098242 -0.000004951 + 20 H : -0.000092517 0.000089952 0.000055855 + 21 H : 0.000051251 -0.000215541 -0.000023054 + +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 ... 0.0016333226 +RMS gradient ... 0.0002057793 +MAX gradient ... 0.0005504910 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000222110 0.000128675 -0.000026267 + 2 C : 0.000507334 -0.000427304 -0.000157399 + 3 N : -0.000182870 0.000065412 0.000275990 + 4 C : 0.000091990 0.000340779 -0.000027474 + 5 C : 0.000161483 0.000015962 0.000134904 + 6 C : -0.000007802 -0.000103016 -0.000135686 + 7 N : -0.000313022 0.000091457 0.000022507 + 8 C : -0.000141674 0.000091706 -0.000179299 + 9 N : -0.000120487 -0.000092187 0.000147517 + 10 H : 0.000096332 -0.000085142 0.000032314 + 11 O : -0.000260403 0.000136637 -0.000002443 + 12 O : 0.000079811 -0.000267265 -0.000017040 + 13 C : 0.000026954 -0.000119687 0.000094144 + 14 C : 0.000109757 0.000225518 -0.000051557 + 15 H : 0.000001712 0.000016921 -0.000031703 + 16 H : 0.000039556 -0.000067374 0.000068422 + 17 H : -0.000003025 0.000018484 -0.000064818 + 18 H : -0.000012646 -0.000013896 0.000038046 + 19 H : 0.000080317 0.000071496 -0.000119899 + 20 H : -0.000050741 -0.000003200 0.000058949 + 21 H : 0.000119533 -0.000023975 -0.000059207 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001201734 0.0001133802 -0.0003452433 + +Norm of the Cartesian gradient ... 0.0011818926 +RMS gradient ... 0.0001489045 +MAX gradient ... 0.0005073340 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.377 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.357 sec ( 3.1%) +RI-J Coulomb gradient .... 2.237 sec ( 19.7%) +XC gradient .... 8.753 sec ( 76.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914870632 Eh +Current gradient norm .... 0.001181893 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 .... 0.999631814 +Lowest eigenvalues of augmented Hessian: + -0.000007046 0.001235932 0.007512464 0.009852459 0.015693974 +Length of the computed step .... 0.027143654 +The final length of the internal step .... 0.027143654 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0026489494 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0054301685 RMS(Int)= 0.8667020480 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003526 +Previously predicted energy change .... -0.000009517 +Actually observed energy change .... -0.000010887 +Ratio of predicted to observed change .... 1.144019997 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000108874 0.0000050000 NO + RMS gradient 0.0000865264 0.0001000000 YES + MAX gradient 0.0002907133 0.0003000000 YES + RMS step 0.0026489494 0.0020000000 NO + MAX step 0.0105347558 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.07 + Max(Dihed) 0.60 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) 1.4154 0.000267 -0.0003 1.4151 + 2. B(N 2,C 1) 1.3951 0.000179 -0.0002 1.3949 + 3. B(C 3,N 0) 1.4285 -0.000069 0.0002 1.4286 + 4. B(C 4,C 3) 1.4414 0.000161 -0.0002 1.4412 + 5. B(C 5,C 4) 1.3945 0.000109 -0.0001 1.3943 + 6. B(C 5,N 2) 1.3730 0.000127 -0.0001 1.3729 + 7. B(N 6,C 4) 1.3877 0.000207 -0.0003 1.3875 + 8. B(C 7,N 6) 1.3668 -0.000010 0.0000 1.3668 + 9. B(N 8,C 7) 1.3363 0.000092 -0.0001 1.3362 + 10. B(N 8,C 5) 1.3585 0.000200 -0.0002 1.3583 + 11. B(O 10,C 1) 1.2232 -0.000291 0.0002 1.2234 + 12. B(O 11,C 3) 1.2320 -0.000270 0.0001 1.2322 + 13. B(C 12,H 9) 1.1056 -0.000090 0.0001 1.1057 + 14. B(C 12,N 6) 1.4529 -0.000186 0.0002 1.4530 + 15. B(C 13,N 0) 1.4602 0.000204 -0.0003 1.4599 + 16. B(H 14,C 7) 1.0983 -0.000007 0.0000 1.0983 + 17. B(H 15,C 13) 1.1073 -0.000033 0.0001 1.1075 + 18. B(H 16,C 13) 1.1074 -0.000054 0.0001 1.1075 + 19. B(H 17,C 13) 1.1037 -0.000003 -0.0000 1.1037 + 20. B(H 18,C 12) 1.1056 0.000152 -0.0001 1.1055 + 21. B(H 19,C 12) 1.1086 0.000044 -0.0001 1.1085 + 22. B(H 20,N 2) 1.0213 0.000041 -0.0001 1.0213 + 23. A(C 1,N 0,C 3) 127.34 0.000006 -0.01 127.33 + 24. A(C 3,N 0,C 13) 117.62 -0.000119 0.03 117.64 + 25. A(C 1,N 0,C 13) 115.04 0.000113 -0.02 115.02 + 26. A(N 0,C 1,N 2) 115.54 -0.000082 0.02 115.57 + 27. A(N 0,C 1,O 10) 122.08 0.000020 -0.00 122.08 + 28. A(N 2,C 1,O 10) 122.38 0.000062 -0.02 122.36 + 29. A(C 1,N 2,C 5) 122.08 0.000090 -0.04 122.03 + 30. A(C 5,N 2,H 20) 121.34 0.000074 -0.02 121.32 + 31. A(C 1,N 2,H 20) 116.58 -0.000166 0.07 116.65 + 32. A(C 4,C 3,O 11) 126.54 0.000057 -0.01 126.53 + 33. A(N 0,C 3,C 4) 111.08 0.000042 -0.01 111.08 + 34. A(N 0,C 3,O 11) 122.38 -0.000099 0.02 122.39 + 35. A(C 3,C 4,N 6) 131.33 0.000010 -0.00 131.33 + 36. A(C 3,C 4,C 5) 123.81 0.000038 -0.01 123.81 + 37. A(C 5,C 4,N 6) 104.83 -0.000050 0.01 104.84 + 38. A(N 2,C 5,C 4) 120.14 -0.000096 0.02 120.16 + 39. A(C 4,C 5,N 8) 112.13 -0.000028 0.00 112.13 + 40. A(N 2,C 5,N 8) 127.73 0.000124 -0.02 127.71 + 41. A(C 7,N 6,C 12) 127.96 -0.000043 0.00 127.97 + 42. A(C 4,N 6,C 12) 126.19 -0.000023 0.00 126.19 + 43. A(C 4,N 6,C 7) 105.80 0.000067 -0.01 105.79 + 44. A(N 6,C 7,N 8) 113.69 -0.000017 -0.01 113.68 + 45. A(N 8,C 7,H 14) 124.95 0.000018 -0.00 124.94 + 46. A(N 6,C 7,H 14) 121.36 -0.000001 0.01 121.37 + 47. A(C 5,N 8,C 7) 103.55 0.000028 0.00 103.55 + 48. A(N 6,C 12,H 18) 109.78 -0.000022 -0.01 109.77 + 49. A(N 6,C 12,H 9) 108.92 -0.000155 0.05 108.98 + 50. A(H 18,C 12,H 19) 107.84 0.000058 -0.03 107.81 + 51. A(H 9,C 12,H 19) 109.36 -0.000005 0.02 109.37 + 52. A(N 6,C 12,H 19) 110.80 0.000049 -0.01 110.79 + 53. A(H 9,C 12,H 18) 110.14 0.000079 -0.03 110.11 + 54. A(H 16,C 13,H 17) 110.61 -0.000016 0.04 110.65 + 55. A(H 15,C 13,H 17) 110.66 0.000057 -0.07 110.60 + 56. A(N 0,C 13,H 17) 107.20 -0.000021 0.01 107.21 + 57. A(H 15,C 13,H 16) 107.69 -0.000061 0.03 107.72 + 58. A(N 0,C 13,H 16) 110.33 0.000028 -0.02 110.31 + 59. A(N 0,C 13,H 15) 110.37 0.000014 0.01 110.38 + 60. D(O 10,C 1,N 0,C 3) 179.64 -0.000011 0.07 179.71 + 61. D(N 2,C 1,N 0,C 3) -0.30 -0.000006 -0.07 -0.37 + 62. D(O 10,C 1,N 0,C 13) 0.07 -0.000015 0.17 0.24 + 63. D(N 2,C 1,N 0,C 13) -179.87 -0.000010 0.02 -179.84 + 64. D(H 20,N 2,C 1,N 0) 179.33 -0.000023 0.22 179.55 + 65. D(H 20,N 2,C 1,O 10) -0.61 -0.000018 0.08 -0.53 + 66. D(C 5,N 2,C 1,O 10) -179.73 0.000069 -0.33 -180.06 + 67. D(C 5,N 2,C 1,N 0) 0.21 0.000064 -0.19 0.02 + 68. D(O 11,C 3,N 0,C 13) 0.47 0.000002 -0.02 0.46 + 69. D(O 11,C 3,N 0,C 1) -179.09 -0.000004 0.08 -179.01 + 70. D(C 4,C 3,N 0,C 1) 0.71 -0.000035 0.20 0.91 + 71. D(C 4,C 3,N 0,C 13) -179.73 -0.000030 0.10 -179.62 + 72. D(N 6,C 4,C 3,N 0) -179.07 0.000061 -0.28 -179.35 + 73. D(C 5,C 4,C 3,O 11) 178.68 -0.000011 0.05 178.73 + 74. D(C 5,C 4,C 3,N 0) -1.11 0.000022 -0.08 -1.19 + 75. D(N 6,C 4,C 3,O 11) 0.72 0.000028 -0.15 0.57 + 76. D(N 8,C 5,C 4,N 6) -0.15 -0.000004 0.01 -0.13 + 77. D(N 2,C 5,C 4,N 6) 179.55 -0.000000 -0.01 179.54 + 78. D(N 2,C 5,C 4,C 3) 1.14 0.000029 -0.17 0.97 + 79. D(N 8,C 5,N 2,H 20) -0.05 0.000020 -0.14 -0.19 + 80. D(N 8,C 5,N 2,C 1) 179.03 -0.000073 0.28 179.31 + 81. D(N 8,C 5,C 4,C 3) -178.56 0.000026 -0.15 -178.71 + 82. D(C 4,C 5,N 2,H 20) -179.70 0.000017 -0.11 -179.81 + 83. D(C 4,C 5,N 2,C 1) -0.62 -0.000077 0.30 -0.31 + 84. D(C 12,N 6,C 4,C 5) 177.82 -0.000037 0.08 177.90 + 85. D(C 12,N 6,C 4,C 3) -3.93 -0.000069 0.26 -3.67 + 86. D(C 7,N 6,C 4,C 5) 0.20 -0.000046 0.11 0.31 + 87. D(C 7,N 6,C 4,C 3) 178.44 -0.000078 0.29 178.73 + 88. D(H 14,C 7,N 6,C 4) 179.92 0.000025 -0.05 179.87 + 89. D(N 8,C 7,N 6,C 12) -177.77 0.000075 -0.17 -177.94 + 90. D(N 8,C 7,N 6,C 4) -0.20 0.000085 -0.19 -0.39 + 91. D(H 14,C 7,N 6,C 12) 2.35 0.000015 -0.02 2.33 + 92. D(C 5,N 8,C 7,H 14) 179.98 -0.000022 0.06 180.04 + 93. D(C 5,N 8,C 7,N 6) 0.11 -0.000085 0.20 0.31 + 94. D(C 7,N 8,C 5,C 4) 0.03 0.000053 -0.13 -0.10 + 95. D(C 7,N 8,C 5,N 2) -179.64 0.000050 -0.11 -179.75 + 96. D(H 19,C 12,N 6,C 4) -72.58 -0.000079 0.09 -72.48 + 97. D(H 18,C 12,N 6,C 7) -136.48 0.000023 0.02 -136.46 + 98. D(H 18,C 12,N 6,C 4) 46.42 0.000010 0.05 46.47 + 99. D(H 9,C 12,N 6,C 7) -15.82 0.000011 0.02 -15.80 + 100. D(H 9,C 12,N 6,C 4) 167.09 -0.000003 0.05 167.13 + 101. D(H 17,C 13,N 0,C 1) 179.44 0.000020 0.45 179.89 + 102. D(H 16,C 13,N 0,C 3) 120.34 0.000000 0.58 120.92 + 103. D(H 16,C 13,N 0,C 1) -60.05 0.000005 0.49 -59.55 + 104. D(H 15,C 13,N 0,C 3) -120.77 -0.000049 0.60 -120.16 + 105. D(H 15,C 13,N 0,C 1) 58.85 -0.000044 0.52 59.37 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.867 %) +Internal coordinates : 0.000 s ( 1.030 %) +B/P matrices and projection : 0.001 s (33.460 %) +Hessian update/contruction : 0.000 s (10.648 %) +Making the step : 0.001 s (28.664 %) +Converting the step to Cartesian: 0.000 s ( 3.522 %) +Storing new data : 0.000 s ( 1.246 %) +Checking convergence : 0.000 s ( 1.788 %) +Final printing : 0.001 s (18.748 %) +Total time : 0.004 s + +Time for energy+gradient : 26.560 s +Time for complete geometry iter : 26.591 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.539013 0.667521 -0.118950 + C 1.711628 -0.731355 -0.245016 + N 0.542276 -1.489808 -0.188978 + C 0.310614 1.377101 0.049866 + C -0.808492 0.470561 0.102823 + C -0.692563 -0.913286 -0.022717 + N -2.169412 0.702051 0.241941 + C -2.762407 -0.528689 0.198571 + N -1.898793 -1.535083 0.034602 + H -3.892658 1.888208 0.289918 + O 2.814924 -1.239106 -0.391788 + O 0.263944 2.605569 0.132827 + C -2.803436 1.993021 0.448657 + C 2.769929 1.449855 -0.182682 + H -3.851107 -0.642325 0.288745 + H 3.284908 1.280568 -1.148396 + H 3.461843 1.144403 0.626292 + H 2.488217 2.511386 -0.073758 + H -2.385630 2.732480 -0.259038 + H -2.615592 2.363607 1.476371 + H 0.647321 -2.501062 -0.285500 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.908313 1.261433 -0.224783 + 1 C 6.0000 0 12.011 3.234508 -1.382061 -0.463012 + 2 N 7.0000 0 14.007 1.024753 -2.815329 -0.357117 + 3 C 6.0000 0 12.011 0.586976 2.602344 0.094232 + 4 C 6.0000 0 12.011 -1.527829 0.889232 0.194307 + 5 C 6.0000 0 12.011 -1.308755 -1.725861 -0.042928 + 6 N 7.0000 0 14.007 -4.099595 1.326683 0.457203 + 7 C 6.0000 0 12.011 -5.220193 -0.999078 0.375245 + 8 N 7.0000 0 14.007 -3.588198 -2.900887 0.065389 + 9 H 1.0000 0 1.008 -7.356058 3.568197 0.547866 + 10 O 8.0000 0 15.999 5.319436 -2.341572 -0.740371 + 11 O 8.0000 0 15.999 0.498781 4.923812 0.251006 + 12 C 6.0000 0 12.011 -5.297726 3.766264 0.847838 + 13 C 6.0000 0 12.011 5.234408 2.739830 -0.345218 + 14 H 1.0000 0 1.008 -7.277538 -1.213819 0.545649 + 15 H 1.0000 0 1.008 6.207577 2.419923 -2.170153 + 16 H 1.0000 0 1.008 6.541935 2.162608 1.183521 + 17 H 1.0000 0 1.008 4.702049 4.745831 -0.139383 + 18 H 1.0000 0 1.008 -4.508187 5.163640 -0.489511 + 19 H 1.0000 0 1.008 -4.942753 4.466570 2.789937 + 20 H 1.0000 0 1.008 1.223260 -4.726323 -0.539517 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415112546671 0.00000000 0.00000000 + N 2 1 0 1.394910680148 115.57270699 0.00000000 + C 1 2 3 1.428623739700 127.32963641 359.62500290 + C 4 1 2 1.441186198693 111.07567261 0.90942723 + C 3 2 1 1.372897630281 122.04169448 0.00000000 + N 5 4 1 1.387459869271 131.33035756 180.64959862 + C 7 5 4 1.366837662985 105.79124961 178.72662474 + N 8 7 5 1.336242511758 113.68193533 359.60164828 + H 7 5 4 2.092570024467 154.77320759 11.45795667 + O 2 1 3 1.223362733833 122.07166531 180.08115360 + O 4 1 2 1.232150368344 122.39330231 180.98975084 + C 10 7 5 1.105707260715 41.04400429 335.05923590 + C 1 2 3 1.459884625168 115.02424034 180.15008554 + H 8 7 5 1.098322181049 121.37249488 179.86540321 + H 14 1 2 1.107458881129 110.37901221 59.36657774 + H 14 1 2 1.107467820680 110.30937516 300.44502001 + H 14 1 2 1.103663364418 107.21170002 179.89312766 + H 13 10 7 1.105528842009 110.10816469 120.45496168 + H 13 10 7 1.108519714565 109.37295416 238.74659958 + H 3 2 1 1.021267033801 116.63950206 179.54334952 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.674175161883 0.00000000 0.00000000 + N 2 1 0 2.635999166761 115.57270699 0.00000000 + C 1 2 3 2.699707616451 127.32963641 359.62500290 + C 4 1 2 2.723447223517 111.07567261 0.90942723 + C 3 2 1 2.594400531141 122.04169448 0.00000000 + N 5 4 1 2.621919174728 131.33035756 180.64959862 + C 7 5 4 2.582948852571 105.79124961 178.72662474 + N 8 7 5 2.525132395726 113.68193533 359.60164828 + H 7 5 4 3.954384262296 154.77320759 11.45795667 + O 2 1 3 2.311820529389 122.07166531 180.08115360 + O 4 1 2 2.328426751980 122.39330231 180.98975084 + C 10 7 5 2.089483907040 41.04400429 335.05923590 + C 1 2 3 2.758782128690 115.02424034 180.15008554 + H 8 7 5 2.075528128994 121.37249488 179.86540321 + H 14 1 2 2.092793989912 110.37901221 59.36657774 + H 14 1 2 2.092810883215 110.30937516 300.44502001 + H 14 1 2 2.085621502792 107.21170002 179.89312766 + H 13 10 7 2.089146744548 110.10816469 120.45496168 + H 13 10 7 2.094798674581 109.37295416 238.74659958 + H 3 2 1 1.929915003486 116.63950206 179.54334952 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4572 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11757 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1646 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 595 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 79 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.399269168321 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.311e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103847 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +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: 44.1 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: 15.9 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 -639.8894374001013148 0.00e+00 7.45e-05 2.24e-03 2.10e-04 1.7 + *** Restarting incremental Fock matrix formation *** + 2 -639.8894836552035486 -4.63e-05 3.34e-05 6.55e-04 1.81e-04 1.7 + 3 -639.8894867863148193 -3.13e-06 2.62e-05 9.30e-04 1.66e-04 1.4 + 4 -639.8894847015853884 2.08e-06 2.06e-05 6.25e-04 3.32e-04 1.5 + 5 -639.8894873353215189 -2.63e-06 6.17e-06 2.12e-04 2.44e-05 1.4 + 6 -639.8894872053729159 1.30e-07 4.53e-06 1.71e-04 8.24e-05 1.4 + 7 -639.8894873584470133 -1.53e-07 2.48e-06 8.42e-05 1.29e-05 1.4 + 8 -639.8894873454435128 1.30e-08 1.59e-06 5.81e-05 2.06e-05 1.4 + 9 -639.8894873623089552 -1.69e-08 5.23e-07 1.31e-05 2.03e-06 1.5 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88948735975123 Eh -17412.27817 eV + +Components: +Nuclear Repulsion : 806.39926916832133 Eh 21943.23969 eV +Electronic Energy : -1446.28875652807255 Eh -39355.51786 eV +One Electron Energy: -2470.77354932964363 Eh -67233.16635 eV +Two Electron Energy: 1024.48479280157107 Eh 27877.64848 eV + +Virial components: +Potential Energy : -1273.72915605904336 Eh -34659.93241 eV +Kinetic Energy : 633.83966869929202 Eh 17247.65424 eV +Virial Ratio : 2.00954471447468 + +DFT components: +N(Alpha) : 47.000061584046 electrons +N(Beta) : 47.000061584046 electrons +N(Total) : 94.000123168092 electrons +E(X) : -81.786407316224 Eh +E(C) : -3.209200966182 Eh +E(XC) : -84.995608282406 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.6865e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3127e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.2284e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4820e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0282e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.5428e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025386324 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914873683721 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.5 sec) +XC gradient ... done ( 9.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000335302 0.000125239 -0.000022322 + 2 C : 0.000339859 -0.000236671 -0.000050725 + 3 N : 0.000146320 -0.000394529 -0.000042906 + 4 C : 0.000169470 0.000349224 0.000006491 + 5 C : -0.000348093 -0.000106501 0.000023694 + 6 C : -0.000553828 -0.000179649 0.000037838 + 7 N : -0.000342610 -0.000019706 0.000030259 + 8 C : 0.000078419 -0.000160849 -0.000020745 + 9 N : -0.000294836 -0.000388449 -0.000004892 + 10 H : -0.000078578 0.000074725 0.000008677 + 11 O : 0.000347627 -0.000272381 -0.000054576 + 12 O : 0.000132962 0.000521110 0.000016022 + 13 C : -0.000402392 0.000366121 0.000078735 + 14 C : 0.000421446 0.000255627 -0.000021449 + 15 H : -0.000087919 -0.000060430 0.000002110 + 16 H : 0.000096780 0.000043139 -0.000034271 + 17 H : 0.000102020 0.000038972 0.000021180 + 18 H : 0.000066507 0.000072413 -0.000000918 + 19 H : -0.000087131 0.000098224 -0.000005162 + 20 H : -0.000092512 0.000090038 0.000055756 + 21 H : 0.000051188 -0.000215668 -0.000022798 + +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 ... 0.0016347043 +RMS gradient ... 0.0002059534 +MAX gradient ... 0.0005538282 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000041246 0.000052647 0.000140838 + 2 C : 0.000087056 -0.000053111 -0.000417125 + 3 N : -0.000059506 -0.000089990 0.000212828 + 4 C : -0.000032702 0.000063382 -0.000160509 + 5 C : 0.000022482 -0.000036465 0.000197850 + 6 C : -0.000037805 0.000007498 0.000045546 + 7 N : 0.000006053 0.000041762 -0.000235140 + 8 C : -0.000001300 0.000015585 0.000272047 + 9 N : 0.000018042 0.000045865 -0.000214358 + 10 H : 0.000000812 0.000006957 0.000011325 + 11 O : -0.000104509 0.000024729 0.000150246 + 12 O : -0.000011369 -0.000044827 0.000045845 + 13 C : -0.000007021 -0.000087443 0.000045459 + 14 C : -0.000031935 0.000090951 -0.000051412 + 15 H : 0.000004612 -0.000002102 0.000001514 + 16 H : -0.000003957 -0.000048708 0.000019980 + 17 H : 0.000029763 -0.000007399 0.000013263 + 18 H : 0.000014456 -0.000041044 0.000022207 + 19 H : 0.000049988 0.000056832 -0.000073037 + 20 H : -0.000025096 -0.000013657 0.000013334 + 21 H : 0.000040690 0.000018540 -0.000040700 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000929903 0.0001039556 -0.0003476456 + +Norm of the Cartesian gradient ... 0.0007765204 +RMS gradient ... 0.0000978324 +MAX gradient ... 0.0004171254 + +------- +TIMINGS +------- + +Total SCF gradient time .... 12.784 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.434 sec ( 3.4%) +RI-J Coulomb gradient .... 2.537 sec ( 19.8%) +XC gradient .... 9.762 sec ( 76.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914873684 Eh +Current gradient norm .... 0.000776520 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 .... 0.999907238 +Lowest eigenvalues of augmented Hessian: + -0.000002522 0.001276598 0.006207897 0.009535153 0.014602788 +Length of the computed step .... 0.013621667 +The final length of the internal step .... 0.013621667 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0013293385 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0012569404 RMS(Int)= 0.0013291437 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001261 +Previously predicted energy change .... -0.000003526 +Actually observed energy change .... -0.000003052 +Ratio of predicted to observed change .... 0.865608031 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000030519 0.0000050000 YES + RMS gradient 0.0000362632 0.0001000000 YES + MAX gradient 0.0001221212 0.0003000000 YES + RMS step 0.0013293385 0.0020000000 YES + MAX step 0.0044016044 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.04 + Max(Dihed) 0.25 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4151 0.000070 -0.0001 1.4150 + 2. B(N 2,C 1) 1.3949 0.000034 -0.0001 1.3948 + 3. B(C 3,N 0) 1.4286 0.000016 0.0001 1.4287 + 4. B(C 4,C 3) 1.4412 -0.000003 -0.0000 1.4412 + 5. B(C 5,C 4) 1.3944 -0.000006 -0.0000 1.3943 + 6. B(C 5,N 2) 1.3729 0.000005 -0.0000 1.3729 + 7. B(N 6,C 4) 1.3875 -0.000027 -0.0000 1.3874 + 8. B(C 7,N 6) 1.3668 -0.000025 0.0000 1.3669 + 9. B(N 8,C 7) 1.3362 0.000003 0.0000 1.3362 + 10. B(N 8,C 5) 1.3583 -0.000037 -0.0000 1.3583 + 11. B(O 10,C 1) 1.2234 -0.000122 0.0001 1.2234 + 12. B(O 11,C 3) 1.2322 -0.000041 0.0000 1.2322 + 13. B(C 12,H 9) 1.1057 -0.000001 0.0000 1.1057 + 14. B(C 12,N 6) 1.4530 -0.000050 0.0001 1.4531 + 15. B(C 13,N 0) 1.4599 0.000007 -0.0001 1.4598 + 16. B(H 14,C 7) 1.0983 -0.000005 0.0000 1.0983 + 17. B(H 15,C 13) 1.1075 -0.000014 0.0000 1.1075 + 18. B(H 16,C 13) 1.1075 0.000030 -0.0000 1.1074 + 19. B(H 17,C 13) 1.1037 -0.000037 0.0000 1.1037 + 20. B(H 18,C 12) 1.1055 0.000101 -0.0002 1.1053 + 21. B(H 19,C 12) 1.1085 0.000002 -0.0000 1.1085 + 22. B(H 20,N 2) 1.0213 -0.000011 0.0000 1.0213 + 23. A(C 1,N 0,C 3) 127.33 -0.000033 0.01 127.34 + 24. A(C 3,N 0,C 13) 117.64 0.000030 -0.02 117.63 + 25. A(C 1,N 0,C 13) 115.02 0.000003 0.01 115.04 + 26. A(N 0,C 1,N 2) 115.57 0.000022 -0.02 115.56 + 27. A(N 0,C 1,O 10) 122.07 0.000004 0.01 122.08 + 28. A(N 2,C 1,O 10) 122.36 -0.000026 0.00 122.36 + 29. A(C 1,N 2,C 5) 122.04 -0.000021 -0.00 122.04 + 30. A(C 5,N 2,H 20) 121.32 0.000058 -0.04 121.28 + 31. A(C 1,N 2,H 20) 116.64 -0.000038 0.04 116.68 + 32. A(C 4,C 3,O 11) 126.53 -0.000021 0.01 126.54 + 33. A(N 0,C 3,C 4) 111.08 -0.000005 -0.00 111.07 + 34. A(N 0,C 3,O 11) 122.39 0.000026 -0.01 122.38 + 35. A(C 3,C 4,N 6) 131.33 -0.000034 0.01 131.34 + 36. A(C 3,C 4,C 5) 123.81 0.000038 -0.01 123.80 + 37. A(C 5,C 4,N 6) 104.84 -0.000004 0.00 104.84 + 38. A(N 2,C 5,C 4) 120.16 -0.000002 0.01 120.17 + 39. A(C 4,C 5,N 8) 112.13 -0.000002 0.00 112.13 + 40. A(N 2,C 5,N 8) 127.71 0.000004 -0.01 127.70 + 41. A(C 7,N 6,C 12) 127.97 -0.000019 0.00 127.97 + 42. A(C 4,N 6,C 12) 126.19 0.000005 0.00 126.19 + 43. A(C 4,N 6,C 7) 105.79 0.000012 -0.00 105.79 + 44. A(N 6,C 7,N 8) 113.68 -0.000016 0.00 113.68 + 45. A(N 8,C 7,H 14) 124.94 0.000001 -0.01 124.94 + 46. A(N 6,C 7,H 14) 121.37 0.000015 0.01 121.38 + 47. A(C 5,N 8,C 7) 103.55 0.000008 -0.00 103.55 + 48. A(N 6,C 12,H 18) 109.77 -0.000015 0.00 109.78 + 49. A(N 6,C 12,H 9) 108.98 0.000001 0.01 108.98 + 50. A(H 18,C 12,H 19) 107.81 0.000035 -0.00 107.80 + 51. A(H 9,C 12,H 19) 109.37 -0.000028 0.01 109.38 + 52. A(N 6,C 12,H 19) 110.79 -0.000001 0.00 110.79 + 53. A(H 9,C 12,H 18) 110.11 0.000009 -0.02 110.09 + 54. A(H 16,C 13,H 17) 110.65 -0.000018 -0.00 110.65 + 55. A(H 15,C 13,H 17) 110.60 0.000041 -0.04 110.55 + 56. A(N 0,C 13,H 17) 107.21 0.000012 0.02 107.23 + 57. A(H 15,C 13,H 16) 107.72 -0.000009 0.03 107.74 + 58. A(N 0,C 13,H 16) 110.31 0.000011 0.00 110.31 + 59. A(N 0,C 13,H 15) 110.38 -0.000037 -0.01 110.37 + 60. D(O 10,C 1,N 0,C 3) 179.71 0.000049 0.07 179.77 + 61. D(N 2,C 1,N 0,C 3) -0.37 -0.000066 0.20 -0.18 + 62. D(O 10,C 1,N 0,C 13) 0.23 0.000064 -0.05 0.19 + 63. D(N 2,C 1,N 0,C 13) -179.85 -0.000051 0.09 -179.76 + 64. D(H 20,N 2,C 1,N 0) 179.54 0.000021 0.12 179.66 + 65. D(H 20,N 2,C 1,O 10) -0.54 -0.000095 0.25 -0.29 + 66. D(C 5,N 2,C 1,O 10) 179.93 -0.000061 -0.07 179.86 + 67. D(C 5,N 2,C 1,N 0) 0.02 0.000055 -0.20 -0.19 + 68. D(O 11,C 3,N 0,C 13) 0.45 -0.000011 0.01 0.46 + 69. D(O 11,C 3,N 0,C 1) -179.01 0.000004 -0.10 -179.11 + 70. D(C 4,C 3,N 0,C 1) 0.91 0.000047 -0.16 0.75 + 71. D(C 4,C 3,N 0,C 13) -179.63 0.000031 -0.04 -179.67 + 72. D(N 6,C 4,C 3,N 0) -179.35 0.000013 -0.14 -179.49 + 73. D(C 5,C 4,C 3,O 11) 178.73 0.000027 0.07 178.80 + 74. D(C 5,C 4,C 3,N 0) -1.18 -0.000018 0.13 -1.05 + 75. D(N 6,C 4,C 3,O 11) 0.57 0.000058 -0.19 0.37 + 76. D(N 8,C 5,C 4,N 6) -0.13 -0.000000 0.02 -0.11 + 77. D(N 2,C 5,C 4,N 6) 179.55 -0.000012 0.05 179.59 + 78. D(N 2,C 5,C 4,C 3) 0.97 0.000012 -0.16 0.81 + 79. D(N 8,C 5,N 2,H 20) -0.19 -0.000010 -0.11 -0.30 + 80. D(N 8,C 5,N 2,C 1) 179.31 -0.000046 0.22 179.54 + 81. D(N 8,C 5,C 4,C 3) -178.71 0.000025 -0.19 -178.90 + 82. D(C 4,C 5,N 2,H 20) -179.82 0.000005 -0.14 -179.96 + 83. D(C 4,C 5,N 2,C 1) -0.31 -0.000031 0.19 -0.12 + 84. D(C 12,N 6,C 4,C 5) 177.90 0.000017 -0.04 177.86 + 85. D(C 12,N 6,C 4,C 3) -3.68 -0.000009 0.19 -3.48 + 86. D(C 7,N 6,C 4,C 5) 0.30 0.000056 -0.09 0.22 + 87. D(C 7,N 6,C 4,C 3) 178.73 0.000030 0.14 178.87 + 88. D(H 14,C 7,N 6,C 4) 179.87 -0.000015 0.03 179.90 + 89. D(N 8,C 7,N 6,C 12) -177.94 -0.000059 0.08 -177.86 + 90. D(N 8,C 7,N 6,C 4) -0.40 -0.000098 0.13 -0.27 + 91. D(H 14,C 7,N 6,C 12) 2.33 0.000024 -0.01 2.31 + 92. D(C 5,N 8,C 7,H 14) -179.97 0.000009 -0.03 -179.99 + 93. D(C 5,N 8,C 7,N 6) 0.31 0.000095 -0.11 0.19 + 94. D(C 7,N 8,C 5,C 4) -0.10 -0.000056 0.06 -0.04 + 95. D(C 7,N 8,C 5,N 2) -179.75 -0.000042 0.03 -179.72 + 96. D(H 19,C 12,N 6,C 4) -72.48 -0.000018 0.00 -72.48 + 97. D(H 18,C 12,N 6,C 7) -136.46 -0.000032 0.05 -136.41 + 98. D(H 18,C 12,N 6,C 4) 46.47 0.000014 -0.00 46.47 + 99. D(H 9,C 12,N 6,C 7) -15.80 -0.000029 0.04 -15.76 + 100. D(H 9,C 12,N 6,C 4) 167.13 0.000018 -0.02 167.12 + 101. D(H 17,C 13,N 0,C 1) 179.89 0.000009 -0.01 179.89 + 102. D(H 16,C 13,N 0,C 3) 120.92 0.000016 -0.09 120.83 + 103. D(H 16,C 13,N 0,C 1) -59.55 0.000002 0.01 -59.55 + 104. D(H 15,C 13,N 0,C 3) -120.16 -0.000012 -0.06 -120.22 + 105. D(H 15,C 13,N 0,C 1) 59.37 -0.000026 0.03 59.40 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.128 %) +Internal coordinates : 0.000 s ( 1.053 %) +B/P matrices and projection : 0.001 s (32.256 %) +Hessian update/contruction : 0.000 s (11.103 %) +Making the step : 0.001 s (30.326 %) +Converting the step to Cartesian: 0.000 s ( 3.083 %) +Storing new data : 0.000 s ( 1.404 %) +Checking convergence : 0.000 s ( 1.554 %) +Final printing : 0.001 s (18.070 %) +Total time : 0.004 s + +Time for energy+gradient : 29.407 s +Time for complete geometry iter : 29.441 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.538994 0.667358 -0.119558 + C 1.711798 -0.731549 -0.244339 + N 0.542174 -1.489637 -0.190887 + C 0.310657 1.377089 0.049505 + C -0.808672 0.470790 0.100602 + C -0.692560 -0.913076 -0.024111 + N -2.169404 0.702076 0.241639 + C -2.762326 -0.528715 0.198177 + N -1.898561 -1.535127 0.035126 + H -3.892828 1.888204 0.291687 + O 2.815176 -1.239497 -0.390307 + O 0.264380 2.605544 0.133079 + C -2.803382 1.993018 0.449110 + C 2.769769 1.449840 -0.182500 + H -3.850947 -0.642627 0.289044 + H 3.285478 1.280329 -1.147827 + H 3.460878 1.145088 0.627374 + H 2.488126 2.511556 -0.074831 + H -2.386807 2.732388 -0.259084 + H -2.614134 2.363774 1.476479 + H 0.646715 -2.501211 -0.284586 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.908276 1.261124 -0.225932 + 1 C 6.0000 0 12.011 3.234830 -1.382427 -0.461733 + 2 N 7.0000 0 14.007 1.024561 -2.815006 -0.360724 + 3 C 6.0000 0 12.011 0.587057 2.602322 0.093551 + 4 C 6.0000 0 12.011 -1.528168 0.889665 0.190110 + 5 C 6.0000 0 12.011 -1.308748 -1.725463 -0.045563 + 6 N 7.0000 0 14.007 -4.099579 1.326732 0.456631 + 7 C 6.0000 0 12.011 -5.220040 -0.999127 0.374500 + 8 N 7.0000 0 14.007 -3.587760 -2.900970 0.066379 + 9 H 1.0000 0 1.008 -7.356379 3.568188 0.551208 + 10 O 8.0000 0 15.999 5.319911 -2.342311 -0.737574 + 11 O 8.0000 0 15.999 0.499607 4.923764 0.251483 + 12 C 6.0000 0 12.011 -5.297624 3.766259 0.848696 + 13 C 6.0000 0 12.011 5.234105 2.739800 -0.344875 + 14 H 1.0000 0 1.008 -7.277234 -1.214389 0.546214 + 15 H 1.0000 0 1.008 6.208654 2.419471 -2.169079 + 16 H 1.0000 0 1.008 6.540111 2.163903 1.185565 + 17 H 1.0000 0 1.008 4.701878 4.746153 -0.141411 + 18 H 1.0000 0 1.008 -4.510411 5.163466 -0.489598 + 19 H 1.0000 0 1.008 -4.939998 4.466885 2.790141 + 20 H 1.0000 0 1.008 1.222115 -4.726603 -0.537789 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415052004010 0.00000000 0.00000000 + N 2 1 0 1.394838635725 115.56365380 0.00000000 + C 1 2 3 1.428674686717 127.33956747 359.82148770 + C 4 1 2 1.441140530748 111.07368380 0.75208502 + C 3 2 1 1.372881957136 122.04363615 359.81255377 + N 5 4 1 1.387434795243 131.33942264 180.51652108 + C 7 5 4 1.366855466128 105.78919535 178.87053791 + N 8 7 5 1.336241501628 113.68241962 359.73065325 + H 7 5 4 2.092748390920 154.76754827 11.66373655 + O 2 1 3 1.223421625145 122.08029983 179.94921206 + O 4 1 2 1.232163268932 122.38445394 180.88692142 + C 10 7 5 1.105740435317 41.03957045 335.03260022 + C 1 2 3 1.459811076430 115.03291065 180.23716346 + H 8 7 5 1.098329044133 121.37989821 179.90361089 + H 14 1 2 1.107495499027 110.37330735 59.40195289 + H 14 1 2 1.107429397956 110.31104248 300.45152597 + H 14 1 2 1.103701316863 107.23403316 179.88764645 + H 13 10 7 1.105324450282 110.09126723 120.45420753 + H 13 10 7 1.108494863665 109.38192816 238.73528945 + H 3 2 1 1.021268678470 116.67851021 179.66194230 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.674060752835 0.00000000 0.00000000 + N 2 1 0 2.635863022533 115.56365380 0.00000000 + C 1 2 3 2.699803892361 127.33956747 359.82148770 + C 4 1 2 2.723360923609 111.07368380 0.75208502 + C 3 2 1 2.594370913188 122.04363615 359.81255377 + N 5 4 1 2.621871791683 131.33942264 180.51652108 + C 7 5 4 2.582982495635 105.78919535 178.87053791 + N 8 7 5 2.525130486857 113.68241962 359.73065325 + H 7 5 4 3.954721326044 154.76754827 11.66373655 + O 2 1 3 2.311931817841 122.08029983 179.94921206 + O 4 1 2 2.328451130558 122.38445394 180.88692142 + C 10 7 5 2.089546597953 41.03957045 335.03260022 + C 1 2 3 2.758643141717 115.03291065 180.23716346 + H 8 7 5 2.075541098344 121.37989821 179.90361089 + H 14 1 2 2.092863187712 110.37330735 59.40195289 + H 14 1 2 2.092738274791 110.31104248 300.45152597 + H 14 1 2 2.085693222520 107.23403316 179.88764645 + H 13 10 7 2.088760500160 110.09126723 120.45420753 + H 13 10 7 2.094751713184 109.38192816 238.73528945 + H 3 2 1 1.929918111459 116.67851021 179.66194230 + +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4572 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11757 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1646 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 595 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 79 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.401415328407 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.304e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103846 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +Grids setup in 1.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 44.1 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: 15.9 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 -639.8894815909981162 0.00e+00 5.92e-05 1.82e-03 5.67e-05 2.1 + *** Restarting incremental Fock matrix formation *** + 2 -639.8894881711404423 -6.58e-06 1.87e-05 5.09e-04 5.30e-05 2.1 + 3 -639.8894886121689751 -4.41e-07 8.59e-06 2.62e-04 3.40e-05 1.5 + 4 -639.8894884287254854 1.83e-07 6.84e-06 1.95e-04 8.56e-05 1.5 + 5 -639.8894886538593028 -2.25e-07 1.93e-06 5.66e-05 7.00e-06 1.5 + 6 -639.8894886407441618 1.31e-08 1.24e-06 3.64e-05 2.32e-05 1.5 + 7 -639.8894886538706714 -1.31e-08 9.45e-07 3.61e-05 4.92e-06 1.2 + 8 -639.8894886501651627 3.71e-09 5.42e-07 1.44e-05 6.01e-06 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88948865416398 Eh -17412.27821 eV + +Components: +Nuclear Repulsion : 806.40141532840687 Eh 21943.29809 eV +Electronic Energy : -1446.29090398257085 Eh -39355.57630 eV +One Electron Energy: -2470.77780721205909 Eh -67233.28221 eV +Two Electron Energy: 1024.48690322948823 Eh 27877.70591 eV + +Virial components: +Potential Energy : -1273.72942051945847 Eh -34659.93961 eV +Kinetic Energy : 633.83993186529460 Eh 17247.66140 eV +Virial Ratio : 2.00954429736080 + +DFT components: +N(Alpha) : 47.000061724351 electrons +N(Beta) : 47.000061724351 electrons +N(Total) : 94.000123448703 electrons +E(X) : -81.786495308606 Eh +E(C) : -3.209205730614 Eh +E(XC) : -84.995701039220 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.7055e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4427e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.4248e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.9156e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.0120e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3178e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 14.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.025386360 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914875014509 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.4 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.3 sec) +XC gradient ... done ( 8.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000335245 0.000125195 -0.000022488 + 2 C : 0.000339885 -0.000236718 -0.000050382 + 3 N : 0.000146306 -0.000394416 -0.000043842 + 4 C : 0.000169522 0.000349189 0.000006410 + 5 C : -0.000348285 -0.000106580 0.000023391 + 6 C : -0.000554112 -0.000179537 0.000037808 + 7 N : -0.000342587 -0.000019737 0.000030197 + 8 C : 0.000078790 -0.000160780 -0.000021103 + 9 N : -0.000294807 -0.000388437 -0.000004762 + 10 H : -0.000078557 0.000074718 0.000008761 + 11 O : 0.000347651 -0.000272459 -0.000054232 + 12 O : 0.000133103 0.000521089 0.000016117 + 13 C : -0.000402421 0.000366095 0.000078942 + 14 C : 0.000421414 0.000255704 -0.000021321 + 15 H : -0.000087903 -0.000060441 0.000002151 + 16 H : 0.000096808 0.000043152 -0.000034245 + 17 H : 0.000102030 0.000038977 0.000021240 + 18 H : 0.000066486 0.000072411 -0.000000918 + 19 H : -0.000087168 0.000098251 -0.000005164 + 20 H : -0.000092505 0.000090045 0.000055822 + 21 H : 0.000051107 -0.000215722 -0.000022381 + +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 ... 0.0016348447 +RMS gradient ... 0.0002059711 +MAX gradient ... 0.0005541121 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000059545 -0.000017223 0.000025035 + 2 C : 0.000014268 -0.000010671 -0.000102513 + 3 N : 0.000028225 -0.000034583 0.000034535 + 4 C : -0.000048647 0.000029884 -0.000019701 + 5 C : -0.000000510 -0.000047272 0.000022409 + 6 C : -0.000037547 0.000021968 -0.000000293 + 7 N : 0.000068030 0.000009148 -0.000068328 + 8 C : -0.000013283 0.000040466 0.000022671 + 9 N : 0.000049996 0.000018417 0.000015195 + 10 H : -0.000019757 0.000025779 -0.000011131 + 11 O : -0.000042988 -0.000023887 0.000036403 + 12 O : 0.000024014 -0.000012546 0.000003310 + 13 C : 0.000040011 0.000003495 0.000034488 + 14 C : -0.000087773 0.000041366 0.000029437 + 15 H : 0.000000061 -0.000017207 -0.000005009 + 16 H : -0.000023068 -0.000001542 -0.000018661 + 17 H : -0.000007487 -0.000006219 0.000018898 + 18 H : 0.000050629 0.000002129 -0.000022014 + 19 H : -0.000010547 -0.000029053 0.000011648 + 20 H : -0.000019889 0.000000290 -0.000002378 + 21 H : -0.000023282 0.000007259 -0.000004000 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000939407 0.0001015769 -0.0003410760 + +Norm of the Cartesian gradient ... 0.0002590352 +RMS gradient ... 0.0000326354 +MAX gradient ... 0.0001025132 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.459 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.403 sec ( 3.5%) +RI-J Coulomb gradient .... 2.260 sec ( 19.7%) +XC gradient .... 8.710 sec ( 76.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 35.6 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 .... 21 +Number of internal coordinates .... 105 +Current Energy .... -639.914875015 Eh +Current gradient norm .... 0.000259035 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 .... 0.999975822 +Lowest eigenvalues of augmented Hessian: + -0.000000264 0.001290896 0.006080239 0.009525558 0.014470355 +Length of the computed step .... 0.006953949 +The final length of the internal step .... 0.006953949 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0006786359 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0012321676 RMS(Int)= 0.6128977743 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000132 +Previously predicted energy change .... -0.000001261 +Actually observed energy change .... -0.000001331 +Ratio of predicted to observed change .... 1.055065077 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000013308 0.0000050000 YES + RMS gradient 0.0000204187 0.0001000000 YES + MAX gradient 0.0000806336 0.0003000000 YES + RMS step 0.0006786359 0.0020000000 YES + MAX step 0.0030115388 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.02 + Max(Dihed) 0.17 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) 1.4151 0.000049 -0.0001 1.4150 + 2. B(N 2,C 1) 1.3948 -0.000012 -0.0000 1.3948 + 3. B(C 3,N 0) 1.4287 -0.000004 -0.0000 1.4287 + 4. B(C 4,C 3) 1.4411 -0.000026 0.0000 1.4412 + 5. B(C 5,C 4) 1.3943 -0.000029 0.0000 1.3943 + 6. B(C 5,N 2) 1.3729 -0.000010 0.0000 1.3729 + 7. B(N 6,C 4) 1.3874 -0.000038 0.0000 1.3875 + 8. B(C 7,N 6) 1.3669 -0.000011 0.0000 1.3669 + 9. B(N 8,C 7) 1.3362 -0.000001 -0.0000 1.3362 + 10. B(N 8,C 5) 1.3583 -0.000053 0.0000 1.3583 + 11. B(O 10,C 1) 1.2234 -0.000033 0.0000 1.2234 + 12. B(O 11,C 3) 1.2322 -0.000013 0.0000 1.2322 + 13. B(C 12,H 9) 1.1057 0.000021 -0.0000 1.1057 + 14. B(C 12,N 6) 1.4531 0.000002 0.0000 1.4531 + 15. B(C 13,N 0) 1.4598 -0.000035 0.0000 1.4598 + 16. B(H 14,C 7) 1.0983 0.000000 0.0000 1.0983 + 17. B(H 15,C 13) 1.1075 0.000003 0.0000 1.1075 + 18. B(H 16,C 13) 1.1074 0.000011 -0.0000 1.1074 + 19. B(H 17,C 13) 1.1037 -0.000010 0.0000 1.1037 + 20. B(H 18,C 12) 1.1053 -0.000033 0.0000 1.1054 + 21. B(H 19,C 12) 1.1085 -0.000007 0.0000 1.1085 + 22. B(H 20,N 2) 1.0213 -0.000010 0.0000 1.0213 + 23. A(C 1,N 0,C 3) 127.34 -0.000002 0.00 127.34 + 24. A(C 3,N 0,C 13) 117.63 -0.000052 0.01 117.63 + 25. A(C 1,N 0,C 13) 115.03 0.000054 -0.01 115.02 + 26. A(N 0,C 1,N 2) 115.56 -0.000007 -0.00 115.56 + 27. A(N 0,C 1,O 10) 122.08 0.000044 -0.01 122.08 + 28. A(N 2,C 1,O 10) 122.36 -0.000037 0.01 122.36 + 29. A(C 1,N 2,C 5) 122.04 -0.000012 0.00 122.04 + 30. A(C 5,N 2,H 20) 121.28 -0.000012 0.00 121.28 + 31. A(C 1,N 2,H 20) 116.68 0.000024 -0.00 116.68 + 32. A(C 4,C 3,O 11) 126.54 0.000030 -0.00 126.54 + 33. A(N 0,C 3,C 4) 111.07 -0.000011 0.00 111.07 + 34. A(N 0,C 3,O 11) 122.38 -0.000019 0.00 122.39 + 35. A(C 3,C 4,N 6) 131.34 -0.000022 0.00 131.34 + 36. A(C 3,C 4,C 5) 123.80 0.000014 -0.00 123.80 + 37. A(C 5,C 4,N 6) 104.85 0.000008 -0.00 104.84 + 38. A(N 2,C 5,C 4) 120.17 0.000017 -0.00 120.17 + 39. A(C 4,C 5,N 8) 112.13 0.000004 0.00 112.13 + 40. A(N 2,C 5,N 8) 127.70 -0.000021 0.00 127.70 + 41. A(C 7,N 6,C 12) 127.97 -0.000012 0.00 127.97 + 42. A(C 4,N 6,C 12) 126.19 0.000015 -0.00 126.19 + 43. A(C 4,N 6,C 7) 105.79 -0.000003 -0.00 105.79 + 44. A(N 6,C 7,N 8) 113.68 -0.000013 0.00 113.68 + 45. A(N 8,C 7,H 14) 124.94 -0.000016 0.00 124.94 + 46. A(N 6,C 7,H 14) 121.38 0.000029 -0.01 121.37 + 47. A(C 5,N 8,C 7) 103.55 0.000004 -0.00 103.55 + 48. A(N 6,C 12,H 18) 109.78 -0.000020 0.00 109.78 + 49. A(N 6,C 12,H 9) 108.99 0.000027 -0.00 108.98 + 50. A(H 18,C 12,H 19) 107.80 0.000013 -0.00 107.80 + 51. A(H 9,C 12,H 19) 109.38 -0.000022 0.00 109.39 + 52. A(N 6,C 12,H 19) 110.79 0.000016 -0.00 110.79 + 53. A(H 9,C 12,H 18) 110.09 -0.000014 0.00 110.10 + 54. A(H 16,C 13,H 17) 110.65 -0.000015 0.01 110.66 + 55. A(H 15,C 13,H 17) 110.55 -0.000031 -0.01 110.55 + 56. A(N 0,C 13,H 17) 107.23 0.000081 -0.02 107.22 + 57. A(H 15,C 13,H 16) 107.74 0.000027 -0.01 107.74 + 58. A(N 0,C 13,H 16) 110.31 -0.000023 -0.00 110.31 + 59. A(N 0,C 13,H 15) 110.37 -0.000042 0.02 110.39 + 60. D(O 10,C 1,N 0,C 3) 179.77 0.000014 -0.01 179.76 + 61. D(N 2,C 1,N 0,C 3) -0.18 -0.000015 0.02 -0.15 + 62. D(O 10,C 1,N 0,C 13) 0.19 0.000016 -0.02 0.17 + 63. D(N 2,C 1,N 0,C 13) -179.76 -0.000013 0.02 -179.74 + 64. D(H 20,N 2,C 1,N 0) 179.66 0.000008 0.00 179.67 + 65. D(H 20,N 2,C 1,O 10) -0.29 -0.000021 0.04 -0.24 + 66. D(C 5,N 2,C 1,O 10) 179.86 -0.000015 0.02 179.88 + 67. D(C 5,N 2,C 1,N 0) -0.19 0.000014 -0.02 -0.21 + 68. D(O 11,C 3,N 0,C 13) 0.46 -0.000000 0.00 0.47 + 69. D(O 11,C 3,N 0,C 1) -179.11 0.000002 -0.00 -179.11 + 70. D(C 4,C 3,N 0,C 1) 0.75 0.000008 -0.02 0.74 + 71. D(C 4,C 3,N 0,C 13) -179.67 0.000006 -0.01 -179.68 + 72. D(N 6,C 4,C 3,N 0) -179.48 0.000004 -0.02 -179.50 + 73. D(C 5,C 4,C 3,O 11) 178.81 0.000007 -0.01 178.80 + 74. D(C 5,C 4,C 3,N 0) -1.05 0.000001 0.01 -1.05 + 75. D(N 6,C 4,C 3,O 11) 0.37 0.000010 -0.03 0.34 + 76. D(N 8,C 5,C 4,N 6) -0.12 -0.000006 0.01 -0.10 + 77. D(N 2,C 5,C 4,N 6) 179.59 -0.000004 0.01 179.61 + 78. D(N 2,C 5,C 4,C 3) 0.81 -0.000001 -0.01 0.80 + 79. D(N 8,C 5,N 2,H 20) -0.30 0.000002 -0.01 -0.32 + 80. D(N 8,C 5,N 2,C 1) 179.54 -0.000004 0.01 179.55 + 81. D(N 8,C 5,C 4,C 3) -178.90 -0.000003 -0.00 -178.90 + 82. D(C 4,C 5,N 2,H 20) -179.96 -0.000001 -0.01 -179.97 + 83. D(C 4,C 5,N 2,C 1) -0.12 -0.000006 0.01 -0.10 + 84. D(C 12,N 6,C 4,C 5) 177.86 -0.000007 0.01 177.88 + 85. D(C 12,N 6,C 4,C 3) -3.48 -0.000010 0.03 -3.45 + 86. D(C 7,N 6,C 4,C 5) 0.22 0.000003 -0.01 0.21 + 87. D(C 7,N 6,C 4,C 3) 178.87 0.000001 0.01 178.88 + 88. D(H 14,C 7,N 6,C 4) 179.90 -0.000001 0.00 179.91 + 89. D(N 8,C 7,N 6,C 12) -177.86 0.000010 -0.02 -177.88 + 90. D(N 8,C 7,N 6,C 4) -0.27 0.000001 0.01 -0.26 + 91. D(H 14,C 7,N 6,C 12) 2.31 0.000008 -0.02 2.29 + 92. D(C 5,N 8,C 7,H 14) -179.99 -0.000002 0.01 -179.98 + 93. D(C 5,N 8,C 7,N 6) 0.19 -0.000004 0.00 0.19 + 94. D(C 7,N 8,C 5,C 4) -0.04 0.000006 -0.01 -0.05 + 95. D(C 7,N 8,C 5,N 2) -179.72 0.000004 -0.01 -179.73 + 96. D(H 19,C 12,N 6,C 4) -72.48 -0.000010 0.02 -72.46 + 97. D(H 18,C 12,N 6,C 7) -136.41 -0.000009 0.05 -136.36 + 98. D(H 18,C 12,N 6,C 4) 46.47 0.000003 0.02 46.49 + 99. D(H 9,C 12,N 6,C 7) -15.76 -0.000022 0.05 -15.71 + 100. D(H 9,C 12,N 6,C 4) 167.12 -0.000010 0.02 167.14 + 101. D(H 17,C 13,N 0,C 1) 179.89 -0.000016 0.16 180.05 + 102. D(H 16,C 13,N 0,C 3) 120.82 0.000004 0.17 120.99 + 103. D(H 16,C 13,N 0,C 1) -59.55 0.000002 0.17 -59.38 + 104. D(H 15,C 13,N 0,C 3) -120.23 -0.000002 0.17 -120.06 + 105. D(H 15,C 13,N 0,C 1) 59.40 -0.000004 0.17 59.57 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.820 %) +Internal coordinates : 0.000 s ( 1.006 %) +B/P matrices and projection : 0.001 s (32.469 %) +Hessian update/contruction : 0.000 s (10.770 %) +Making the step : 0.001 s (29.399 %) +Converting the step to Cartesian: 0.000 s ( 3.070 %) +Storing new data : 0.000 s ( 1.191 %) +Checking convergence : 0.000 s ( 1.667 %) +Final printing : 0.001 s (19.608 %) +Total time : 0.004 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 15 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.538990 0.667376 -0.119400 + C 1.711847 -0.731498 -0.243810 + N 0.542209 -1.489587 -0.190685 + C 0.310643 1.377121 0.049491 + C -0.808729 0.470830 0.100473 + C -0.692575 -0.913073 -0.024079 + N -2.169485 0.702061 0.241681 + C -2.762371 -0.528753 0.198159 + N -1.898613 -1.535162 0.035083 + H -3.892971 1.887964 0.292015 + O 2.815294 -1.239313 -0.389898 + O 0.264285 2.605599 0.132768 + C -2.803488 1.993055 0.448835 + C 2.769896 1.449709 -0.182485 + H -3.850994 -0.642611 0.289064 + H 3.284288 1.282443 -1.148930 + H 3.462121 1.142963 0.625625 + H 2.488362 2.511199 -0.072104 + H -2.387319 2.732216 -0.259876 + H -2.613699 2.364268 1.475943 + H 0.646834 -2.501191 -0.284080 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.908270 1.261157 -0.225633 + 1 C 6.0000 0 12.011 3.234923 -1.382331 -0.460734 + 2 N 7.0000 0 14.007 1.024627 -2.814912 -0.360343 + 3 C 6.0000 0 12.011 0.587030 2.602382 0.093524 + 4 C 6.0000 0 12.011 -1.528276 0.889741 0.189866 + 5 C 6.0000 0 12.011 -1.308777 -1.725458 -0.045503 + 6 N 7.0000 0 14.007 -4.099732 1.326703 0.456710 + 7 C 6.0000 0 12.011 -5.220124 -0.999197 0.374466 + 8 N 7.0000 0 14.007 -3.587858 -2.901035 0.066298 + 9 H 1.0000 0 1.008 -7.356649 3.567734 0.551829 + 10 O 8.0000 0 15.999 5.320135 -2.341963 -0.736801 + 11 O 8.0000 0 15.999 0.499427 4.923869 0.250896 + 12 C 6.0000 0 12.011 -5.297824 3.766329 0.848175 + 13 C 6.0000 0 12.011 5.234345 2.739552 -0.344847 + 14 H 1.0000 0 1.008 -7.277324 -1.214358 0.546252 + 15 H 1.0000 0 1.008 6.206405 2.423466 -2.171163 + 16 H 1.0000 0 1.008 6.542460 2.159887 1.182260 + 17 H 1.0000 0 1.008 4.702322 4.745479 -0.136257 + 18 H 1.0000 0 1.008 -4.511379 5.163139 -0.491094 + 19 H 1.0000 0 1.008 -4.939176 4.467819 2.789129 + 20 H 1.0000 0 1.008 1.222338 -4.726567 -0.536833 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414992898655 0.00000000 0.00000000 + N 2 1 0 1.394838747228 115.56391885 0.00000000 + C 1 2 3 1.428670663845 127.34076775 359.84620150 + C 4 1 2 1.441164648319 111.07423980 0.73614948 + C 3 2 1 1.372886712359 122.04521271 359.78947685 + N 5 4 1 1.387466653942 131.34236838 180.49734818 + C 7 5 4 1.366861226154 105.78910276 178.87867684 + N 8 7 5 1.336237569496 113.68463164 359.73844975 + H 7 5 4 2.092678505241 154.77144586 11.67444056 + O 2 1 3 1.223442955586 122.07443307 179.91104444 + O 4 1 2 1.232169993105 122.38706490 180.88570403 + C 10 7 5 1.105717034726 41.04311415 335.07221620 + C 1 2 3 1.459847199221 115.02369076 180.25730515 + H 8 7 5 1.098329661498 121.37486094 179.90820596 + H 14 1 2 1.107516567795 110.38890381 59.57422313 + H 14 1 2 1.107388812211 110.30920527 300.62163014 + H 14 1 2 1.103724413628 107.21744000 180.05125389 + H 13 10 7 1.105361805539 110.09610367 120.45923130 + H 13 10 7 1.108499373954 109.38651060 238.74132976 + H 3 2 1 1.021279598486 116.67694529 179.66530145 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.673949059901 0.00000000 0.00000000 + N 2 1 0 2.635863233244 115.56391885 0.00000000 + C 1 2 3 2.699796290235 127.34076775 359.84620150 + C 4 1 2 2.723406499211 111.07423980 0.73614948 + C 3 2 1 2.594379899258 122.04521271 359.78947685 + N 5 4 1 2.621931995899 131.34236838 180.49734818 + C 7 5 4 2.582993380507 105.78910276 178.87867684 + N 8 7 5 2.525123056204 113.68463164 359.73844975 + H 7 5 4 3.954589261249 154.77144586 11.67444056 + O 2 1 3 2.311972126533 122.07443307 179.91104444 + O 4 1 2 2.328463837404 122.38706490 180.88570403 + C 10 7 5 2.089502377244 41.04311415 335.07221620 + C 1 2 3 2.758711403899 115.02369076 180.25730515 + H 8 7 5 2.075542264993 121.37486094 179.90820596 + H 14 1 2 2.092903001912 110.38890381 59.57422313 + H 14 1 2 2.092661578847 110.30920527 300.62163014 + H 14 1 2 2.085736869080 107.21744000 180.05125389 + H 13 10 7 2.088831091366 110.09610367 120.45923130 + H 13 10 7 2.094760236396 109.38651060 238.74132976 + H 3 2 1 1.929938747299 116.67694529 179.66530145 + +--------------------- +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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 ... 21 +Number of basis functions ... 222 +Number of shells ... 102 +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 ... 725 + # of shells in Aux-J ... 235 + 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 = 102 + => 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 ... 5253 +Shell pairs after pre-screening ... 4572 +Total number of primitive shell pairs ... 19499 +Primitive shell pairs kept ... 11757 + la=0 lb=0: 1338 shell pairs + la=1 lb=0: 1646 shell pairs + la=1 lb=1: 530 shell pairs + la=2 lb=0: 595 shell pairs + la=2 lb=1: 384 shell pairs + la=2 lb=2: 79 shell pairs + +Checking whether 4 symmetric matrices of dimension 222 fit in memory +:Max Core in MB = 4096.00 + MB in use = 9.62 + MB left = 4086.38 + MB needed = 0.76 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.396239203064 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.305e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 103844 +Total number of batches ... 1635 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4945 +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: 44.1 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 .... 725 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 222 + Nuclear Repulsion ENuc .... 806.3962392031 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: 15.9 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 -639.8894872849054991 0.00e+00 1.49e-05 6.78e-04 4.07e-05 1.7 + *** Restarting incremental Fock matrix formation *** + 2 -639.8894888540980901 -1.57e-06 6.51e-06 1.98e-04 4.05e-05 1.7 + 3 -639.8894889701100510 -1.16e-07 2.08e-06 6.84e-05 1.08e-05 1.2 + 4 -639.8894889527912255 1.73e-08 1.63e-06 5.88e-05 3.08e-05 1.2 + 5 -639.8894889717082606 -1.89e-08 8.93e-07 2.74e-05 4.21e-06 1.2 + 6 -639.8894889680743745 3.63e-09 6.33e-07 1.89e-05 1.16e-05 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -639.88948897023829 Eh -17412.27822 eV + +Components: +Nuclear Repulsion : 806.39623920306394 Eh 21943.15724 eV +Electronic Energy : -1446.28572817330223 Eh -39355.43546 eV +One Electron Energy: -2470.76749369699564 Eh -67233.00156 eV +Two Electron Energy: 1024.48176552369341 Eh 27877.56611 eV + +Virial components: +Potential Energy : -1273.72903891428405 Eh -34659.92923 eV +Kinetic Energy : 633.83954994404564 Eh 17247.65101 eV +Virial Ratio : 2.00954490616234 + +DFT components: +N(Alpha) : 47.000061885979 electrons +N(Beta) : 47.000061885979 electrons +N(Total) : 94.000123771958 electrons +E(X) : -81.786404465485 Eh +E(C) : -3.209199407321 Eh +E(XC) : -84.995603872806 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.6339e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8896e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.3266e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.5343e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1636e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7578e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.738094 -509.8895 + 1 2.0000 -18.731665 -509.7145 + 2 2.0000 -14.083230 -383.2242 + 3 2.0000 -14.056099 -382.4859 + 4 2.0000 -14.052020 -382.3749 + 5 2.0000 -13.999831 -380.9548 + 6 2.0000 -10.028371 -272.8858 + 7 2.0000 -10.008249 -272.3383 + 8 2.0000 -9.975404 -271.4445 + 9 2.0000 -9.974137 -271.4101 + 10 2.0000 -9.960496 -271.0389 + 11 2.0000 -9.939827 -270.4764 + 12 2.0000 -9.927071 -270.1293 + 13 2.0000 -0.972529 -26.4639 + 14 2.0000 -0.952824 -25.9277 + 15 2.0000 -0.938475 -25.5372 + 16 2.0000 -0.877131 -23.8679 + 17 2.0000 -0.843642 -22.9567 + 18 2.0000 -0.819732 -22.3060 + 19 2.0000 -0.712044 -19.3757 + 20 2.0000 -0.665499 -18.1092 + 21 2.0000 -0.649706 -17.6794 + 22 2.0000 -0.600722 -16.3465 + 23 2.0000 -0.583271 -15.8716 + 24 2.0000 -0.560707 -15.2576 + 25 2.0000 -0.526797 -14.3349 + 26 2.0000 -0.495272 -13.4770 + 27 2.0000 -0.475908 -12.9501 + 28 2.0000 -0.453024 -12.3274 + 29 2.0000 -0.429185 -11.6787 + 30 2.0000 -0.426835 -11.6148 + 31 2.0000 -0.411815 -11.2061 + 32 2.0000 -0.404775 -11.0145 + 33 2.0000 -0.385606 -10.4929 + 34 2.0000 -0.380591 -10.3564 + 35 2.0000 -0.373121 -10.1531 + 36 2.0000 -0.370719 -10.0878 + 37 2.0000 -0.363064 -9.8795 + 38 2.0000 -0.346132 -9.4187 + 39 2.0000 -0.341755 -9.2996 + 40 2.0000 -0.295880 -8.0513 + 41 2.0000 -0.257764 -7.0141 + 42 2.0000 -0.254097 -6.9143 + 43 2.0000 -0.241755 -6.5785 + 44 2.0000 -0.233644 -6.3578 + 45 2.0000 -0.216871 -5.9014 + 46 2.0000 -0.200393 -5.4530 + 47 0.0000 -0.066538 -1.8106 + 48 0.0000 -0.016329 -0.4443 + 49 0.0000 -0.006252 -0.1701 + 50 0.0000 0.031689 0.8623 + 51 0.0000 0.042463 1.1555 + 52 0.0000 0.053215 1.4481 + 53 0.0000 0.067217 1.8291 + 54 0.0000 0.077684 2.1139 + 55 0.0000 0.085148 2.3170 + 56 0.0000 0.094812 2.5800 + 57 0.0000 0.108607 2.9553 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.334645 + 1 C : 0.174335 + 2 N : -0.072148 + 3 C : 0.179100 + 4 C : -0.053071 + 5 C : 0.028551 + 6 N : -0.198878 + 7 C : 0.120956 + 8 N : -0.130430 + 9 H : 0.046339 + 10 O : -0.210658 + 11 O : -0.199593 + 12 C : 0.081664 + 13 C : 0.092022 + 14 H : 0.030236 + 15 H : 0.050474 + 16 H : 0.050539 + 17 H : 0.058912 + 18 H : 0.074960 + 19 H : 0.065977 + 20 H : 0.145360 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.482508 s : 3.482508 + pz : 1.570390 p : 3.828541 + px : 1.161507 + py : 1.096643 + dz2 : 0.002419 d : 0.023596 + dxz : 0.003900 + dyz : 0.003287 + dx2y2 : 0.007962 + dxy : 0.006028 + + 1 C s : 2.987812 s : 2.987812 + pz : 0.920999 p : 2.711181 + px : 0.867488 + py : 0.922694 + dz2 : 0.007542 d : 0.126671 + dxz : 0.024888 + dyz : 0.015151 + dx2y2 : 0.041184 + dxy : 0.037907 + + 2 N s : 3.351337 s : 3.351337 + pz : 1.593111 p : 3.702022 + px : 1.051593 + py : 1.057318 + dz2 : 0.002145 d : 0.018789 + dxz : 0.004489 + dyz : 0.001281 + dx2y2 : 0.005604 + dxy : 0.005270 + + 3 C s : 2.980724 s : 2.980724 + pz : 0.902993 p : 2.731486 + px : 0.950377 + py : 0.878116 + dz2 : 0.006140 d : 0.108689 + dxz : 0.009222 + dyz : 0.024767 + dx2y2 : 0.021549 + dxy : 0.047011 + + 4 C s : 3.099065 s : 3.099065 + pz : 1.161730 p : 2.905397 + px : 0.852083 + py : 0.891584 + dz2 : 0.004722 d : 0.048609 + dxz : 0.010081 + dyz : 0.005742 + dx2y2 : 0.016287 + dxy : 0.011777 + + 5 C s : 3.024574 s : 3.024574 + pz : 1.017216 p : 2.869243 + px : 0.837700 + py : 1.014328 + dz2 : 0.005616 d : 0.077632 + dxz : 0.017112 + dyz : 0.009753 + dx2y2 : 0.024476 + dxy : 0.020675 + + 6 N s : 3.417904 s : 3.417904 + pz : 1.485747 p : 3.749857 + px : 1.148641 + py : 1.115468 + dz2 : 0.002518 d : 0.031118 + dxz : 0.006071 + dyz : 0.005379 + dx2y2 : 0.008987 + dxy : 0.008163 + + 7 C s : 3.109012 s : 3.109012 + pz : 1.016714 p : 2.703061 + px : 0.873031 + py : 0.813316 + dz2 : 0.004771 d : 0.066972 + dxz : 0.005480 + dyz : 0.014233 + dx2y2 : 0.024837 + dxy : 0.017651 + + 8 N s : 3.526516 s : 3.526516 + pz : 1.204887 p : 3.574681 + px : 0.976289 + py : 1.393505 + dz2 : 0.003305 d : 0.029234 + dxz : 0.004106 + dyz : 0.005587 + dx2y2 : 0.005710 + dxy : 0.010525 + + 9 H s : 0.931391 s : 0.931391 + pz : 0.005539 p : 0.022270 + px : 0.013439 + py : 0.003292 + + 10 O s : 3.741734 s : 3.741734 + pz : 1.446079 p : 4.451559 + px : 1.366639 + py : 1.638841 + dz2 : 0.002040 d : 0.017365 + dxz : 0.004528 + dyz : 0.001020 + dx2y2 : 0.004688 + dxy : 0.005089 + + 11 O s : 3.730778 s : 3.730778 + pz : 1.434343 p : 4.452159 + px : 1.713361 + py : 1.304456 + dz2 : 0.001908 d : 0.016655 + dxz : 0.000053 + dyz : 0.005151 + dx2y2 : 0.005780 + dxy : 0.003762 + + 12 C s : 3.008574 s : 3.008574 + pz : 1.058048 p : 2.875033 + px : 0.974420 + py : 0.842565 + dz2 : 0.007005 d : 0.034729 + dxz : 0.002483 + dyz : 0.009374 + dx2y2 : 0.008433 + dxy : 0.007433 + + 13 C s : 3.004012 s : 3.004012 + pz : 1.045477 p : 2.869408 + px : 0.844569 + py : 0.979362 + dz2 : 0.006144 d : 0.034558 + dxz : 0.010046 + dyz : 0.002555 + dx2y2 : 0.006585 + dxy : 0.009228 + + 14 H s : 0.947988 s : 0.947988 + pz : 0.005277 p : 0.021776 + px : 0.014555 + py : 0.001943 + + 15 H s : 0.927156 s : 0.927156 + pz : 0.011815 p : 0.022369 + px : 0.005622 + py : 0.004933 + + 16 H s : 0.927095 s : 0.927095 + pz : 0.009828 p : 0.022366 + px : 0.007209 + py : 0.005328 + + 17 H s : 0.917224 s : 0.917224 + pz : 0.005215 p : 0.023865 + px : 0.005164 + py : 0.013486 + + 18 H s : 0.902185 s : 0.902185 + pz : 0.008740 p : 0.022855 + px : 0.006366 + py : 0.007749 + + 19 H s : 0.911732 s : 0.911732 + pz : 0.012880 p : 0.022292 + px : 0.004991 + py : 0.004421 + + 20 H s : 0.811917 s : 0.811917 + pz : 0.011137 p : 0.042723 + px : 0.006249 + py : 0.025336 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.035499 + 1 C : 0.062810 + 2 N : 0.037266 + 3 C : 0.042580 + 4 C : -0.101910 + 5 C : 0.002668 + 6 N : 0.069384 + 7 C : 0.030075 + 8 N : -0.127109 + 9 H : 0.037505 + 10 O : -0.196166 + 11 O : -0.193936 + 12 C : 0.025998 + 13 C : 0.018856 + 14 H : 0.026841 + 15 H : 0.035314 + 16 H : 0.035335 + 17 H : 0.034993 + 18 H : 0.046496 + 19 H : 0.042985 + 20 H : 0.105515 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.108722 s : 3.108722 + pz : 1.513545 p : 3.867406 + px : 1.183008 + py : 1.170853 + dz2 : 0.005656 d : 0.059371 + dxz : 0.006658 + dyz : 0.006418 + dx2y2 : 0.021708 + dxy : 0.018932 + + 1 C s : 2.811907 s : 2.811907 + pz : 0.917755 p : 2.836101 + px : 0.977215 + py : 0.941131 + dz2 : 0.016785 d : 0.289181 + dxz : 0.048544 + dyz : 0.030755 + dx2y2 : 0.100639 + dxy : 0.092458 + + 2 N s : 3.049766 s : 3.049766 + pz : 1.535965 p : 3.859557 + px : 1.160306 + py : 1.163286 + dz2 : 0.004838 d : 0.053411 + dxz : 0.009029 + dyz : 0.002425 + dx2y2 : 0.019277 + dxy : 0.017842 + + 3 C s : 2.833877 s : 2.833877 + pz : 0.897126 p : 2.866738 + px : 0.962950 + py : 1.006662 + dz2 : 0.014924 d : 0.256805 + dxz : 0.019045 + dyz : 0.048513 + dx2y2 : 0.056586 + dxy : 0.117737 + + 4 C s : 2.843656 s : 2.843656 + pz : 1.140634 p : 3.128574 + px : 0.945269 + py : 1.042671 + dz2 : 0.011468 d : 0.129680 + dxz : 0.020762 + dyz : 0.012120 + dx2y2 : 0.051271 + dxy : 0.034059 + + 5 C s : 2.821963 s : 2.821963 + pz : 1.002494 p : 2.990827 + px : 0.951333 + py : 1.037000 + dz2 : 0.012688 d : 0.184543 + dxz : 0.033094 + dyz : 0.020896 + dx2y2 : 0.064384 + dxy : 0.053481 + + 6 N s : 3.064594 s : 3.064594 + pz : 1.430187 p : 3.792306 + px : 1.184636 + py : 1.177484 + dz2 : 0.004951 d : 0.073716 + dxz : 0.012187 + dyz : 0.009284 + dx2y2 : 0.024849 + dxy : 0.022445 + + 7 C s : 2.861789 s : 2.861789 + pz : 1.011468 p : 2.952716 + px : 1.014654 + py : 0.926594 + dz2 : 0.010535 d : 0.155420 + dxz : 0.008341 + dyz : 0.029642 + dx2y2 : 0.059072 + dxy : 0.047829 + + 8 N s : 3.249368 s : 3.249368 + pz : 1.206947 p : 3.817239 + px : 1.119853 + py : 1.490438 + dz2 : 0.006752 d : 0.060503 + dxz : 0.009032 + dyz : 0.006680 + dx2y2 : 0.011857 + dxy : 0.026182 + + 9 H s : 0.898414 s : 0.898414 + pz : 0.013436 p : 0.064080 + px : 0.040962 + py : 0.009682 + + 10 O s : 3.555153 s : 3.555153 + pz : 1.450147 p : 4.610501 + px : 1.483267 + py : 1.677087 + dz2 : 0.004292 d : 0.030512 + dxz : 0.006290 + dyz : 0.001387 + dx2y2 : 0.008592 + dxy : 0.009951 + + 11 O s : 3.557619 s : 3.557619 + pz : 1.440352 p : 4.606893 + px : 1.732919 + py : 1.433622 + dz2 : 0.004147 d : 0.029424 + dxz : 0.000066 + dyz : 0.006847 + dx2y2 : 0.012503 + dxy : 0.005860 + + 12 C s : 2.843196 s : 2.843196 + pz : 1.092221 p : 3.041485 + px : 1.037053 + py : 0.912211 + dz2 : 0.018698 d : 0.089321 + dxz : 0.005376 + dyz : 0.024452 + dx2y2 : 0.022628 + dxy : 0.018167 + + 13 C s : 2.843712 s : 2.843712 + pz : 1.088335 p : 3.048146 + px : 0.924167 + py : 1.035644 + dz2 : 0.016146 d : 0.089286 + dxz : 0.027679 + dyz : 0.005149 + dx2y2 : 0.016980 + dxy : 0.023333 + + 14 H s : 0.904321 s : 0.904321 + pz : 0.015999 p : 0.068838 + px : 0.044804 + py : 0.008035 + + 15 H s : 0.899820 s : 0.899820 + pz : 0.035170 p : 0.064866 + px : 0.016667 + py : 0.013029 + + 16 H s : 0.899756 s : 0.899756 + pz : 0.028125 p : 0.064909 + px : 0.022126 + py : 0.014658 + + 17 H s : 0.893414 s : 0.893414 + pz : 0.013047 p : 0.071593 + px : 0.015798 + py : 0.042749 + + 18 H s : 0.887009 s : 0.887009 + pz : 0.025191 p : 0.066495 + px : 0.016724 + py : 0.024580 + + 19 H s : 0.892748 s : 0.892748 + pz : 0.038670 p : 0.064268 + px : 0.012125 + py : 0.013472 + + 20 H s : 0.774117 s : 0.774117 + pz : 0.035221 p : 0.120368 + px : 0.015570 + py : 0.069577 + + + + ***************************** + * 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 7.3346 7.0000 -0.3346 3.1929 3.1929 -0.0000 + 1 C 5.8257 6.0000 0.1743 4.3214 4.3214 0.0000 + 2 N 7.0721 7.0000 -0.0721 3.2758 3.2758 0.0000 + 3 C 5.8209 6.0000 0.1791 4.1926 4.1926 -0.0000 + 4 C 6.0531 6.0000 -0.0531 3.7144 3.7144 -0.0000 + 5 C 5.9714 6.0000 0.0286 4.1093 4.1093 -0.0000 + 6 N 7.1989 7.0000 -0.1989 3.5293 3.5293 -0.0000 + 7 C 5.8790 6.0000 0.1210 3.9565 3.9565 -0.0000 + 8 N 7.1304 7.0000 -0.1304 3.1395 3.1395 0.0000 + 9 H 0.9537 1.0000 0.0463 0.9933 0.9933 0.0000 + 10 O 8.2107 8.0000 -0.2107 2.3169 2.3169 -0.0000 + 11 O 8.1996 8.0000 -0.1996 2.3577 2.3577 -0.0000 + 12 C 5.9183 6.0000 0.0817 3.9017 3.9017 0.0000 + 13 C 5.9080 6.0000 0.0920 3.9106 3.9106 -0.0000 + 14 H 0.9698 1.0000 0.0302 1.0009 1.0009 0.0000 + 15 H 0.9495 1.0000 0.0505 0.9974 0.9974 -0.0000 + 16 H 0.9495 1.0000 0.0505 0.9976 0.9976 -0.0000 + 17 H 0.9411 1.0000 0.0589 1.0333 1.0333 -0.0000 + 18 H 0.9250 1.0000 0.0750 1.0109 1.0109 -0.0000 + 19 H 0.9340 1.0000 0.0660 0.9900 0.9900 -0.0000 + 20 H 0.8546 1.0000 0.1454 1.0132 1.0132 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0322 B( 0-N , 3-C ) : 1.0061 B( 0-N , 13-C ) : 0.9631 +B( 1-C , 2-N ) : 1.0907 B( 1-C , 10-O ) : 2.0693 B( 2-N , 5-C ) : 1.1383 +B( 2-N , 20-H ) : 0.8988 B( 3-C , 4-C ) : 1.0362 B( 3-C , 11-O ) : 2.0645 +B( 4-C , 5-C ) : 1.3163 B( 4-C , 6-N ) : 1.1540 B( 5-C , 8-N ) : 1.4572 +B( 6-N , 7-C ) : 1.2587 B( 6-N , 12-C ) : 0.9676 B( 7-C , 8-N ) : 1.5227 +B( 7-C , 14-H ) : 0.9664 B( 9-H , 12-C ) : 0.9622 B( 12-C , 18-H ) : 0.9588 +B( 12-C , 19-H ) : 0.9641 B( 13-C , 15-H ) : 0.9666 B( 13-C , 16-H ) : 0.9663 +B( 13-C , 17-H ) : 0.9411 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 9 sec + +Total time .... 9.587 sec +Sum of individual times .... 8.324 sec ( 86.8%) + +SCF preparation .... 0.066 sec ( 0.7%) +Fock matrix formation .... 8.151 sec ( 85.0%) + Startup .... 0.001 sec ( 0.0% of F) + Split-RI-J .... 3.446 sec ( 42.3% of F) + XC integration .... 5.804 sec ( 71.2% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.234 sec ( 38.5% of XC) + Density eval. .... 1.462 sec ( 25.2% of XC) + XC-Functional eval. .... 0.336 sec ( 5.8% of XC) + XC-Potential eval. .... 1.547 sec ( 26.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.005 sec ( 0.1%) +Total Energy calculation .... 0.001 sec ( 0.0%) +Population analysis .... 0.036 sec ( 0.4%) +Orbital Transformation .... 0.010 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.011 sec ( 0.1%) +SOSCF solution .... 0.044 sec ( 0.5%) +Finished LeanSCF after 9.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 25.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.025386205 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -639.914875175337 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 21 +Number of basis functions ... 222 +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 ... -0.091975 0.471613 0.005321 + +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 : -639.8894889702382898 Eh +Basis : AO + X Y Z +Electronic contribution: 0.864037210 -6.008352792 -0.644188970 +Nuclear contribution : -2.283942863 6.359719327 0.835662149 + ----------------------------------------- +Total Dipole Moment : -1.419905653 0.351366536 0.191473179 + ----------------------------------------- +Magnitude (a.u.) : 1.475212691 +Magnitude (Debye) : 3.749692667 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.047920 0.024213 0.016186 +Rotational constants in MHz : 1436.613151 725.902149 485.257213 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.461226 0.201436 0.022240 +x,y,z [Debye]: 3.714141 0.512008 0.056531 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 14.5 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.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 ... 492.082 sec (= 8.201 min) +Startup calculation ... 21.724 sec (= 0.362 min) 4.4 % +SCF iterations ... 287.621 sec (= 4.794 min) 58.4 % +Property calculations ... 0.086 sec (= 0.001 min) 0.0 % +SCF Gradient evaluation ... 182.393 sec (= 3.040 min) 37.1 % +Geometry relaxation ... 0.258 sec (= 0.004 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 8 minutes 13 seconds 832 msec diff --git a/Kaffee/paraxanthine/orca_sscc.out b/Kaffee/paraxanthine/orca_sscc.out new file mode 100644 index 0000000..ae180c9 --- /dev/null +++ b/Kaffee/paraxanthine/orca_sscc.out @@ -0,0 +1,2904 @@ + + ***************** + * 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 12:24:27 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 39988 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/paraxanthine + *********************************** + + + +*************************************** +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 1.538990 0.667376 -0.119400 + C 1.711847 -0.731498 -0.243810 + N 0.542209 -1.489587 -0.190685 + C 0.310643 1.377121 0.049491 + C -0.808729 0.470830 0.100473 + C -0.692575 -0.913073 -0.024079 + N -2.169485 0.702061 0.241681 + C -2.762371 -0.528753 0.198159 + N -1.898613 -1.535162 0.035083 + H -3.892971 1.887964 0.292015 + O 2.815294 -1.239313 -0.389898 + O 0.264285 2.605599 0.132768 + C -2.803488 1.993055 0.448835 + C 2.769896 1.449709 -0.182485 + H -3.850994 -0.642611 0.289064 + H 3.284288 1.282443 -1.148930 + H 3.462121 1.142963 0.625625 + H 2.488362 2.511199 -0.072104 + H -2.387319 2.732216 -0.259876 + H -2.613699 2.364268 1.475943 + H 0.646834 -2.501191 -0.284080 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.908270 1.261158 -0.225633 + 1 C 6.0000 0 12.011 3.234922 -1.382331 -0.460734 + 2 N 7.0000 0 14.007 1.024627 -2.814911 -0.360342 + 3 C 6.0000 0 12.011 0.587030 2.602382 0.093524 + 4 C 6.0000 0 12.011 -1.528276 0.889740 0.189866 + 5 C 6.0000 0 12.011 -1.308777 -1.725458 -0.045503 + 6 N 7.0000 0 14.007 -4.099733 1.326703 0.456711 + 7 C 6.0000 0 12.011 -5.220125 -0.999198 0.374466 + 8 N 7.0000 0 14.007 -3.587859 -2.901036 0.066297 + 9 H 1.0000 0 1.008 -7.356649 3.567735 0.551828 + 10 O 8.0000 0 15.999 5.320135 -2.341962 -0.736800 + 11 O 8.0000 0 15.999 0.499426 4.923869 0.250895 + 12 C 6.0000 0 12.011 -5.297825 3.766328 0.848175 + 13 C 6.0000 0 12.011 5.234345 2.739553 -0.344847 + 14 H 1.0000 0 1.008 -7.277324 -1.214359 0.546252 + 15 H 1.0000 0 1.008 6.206405 2.423466 -2.171163 + 16 H 1.0000 0 1.008 6.542461 2.159887 1.182260 + 17 H 1.0000 0 1.008 4.702323 4.745478 -0.136257 + 18 H 1.0000 0 1.008 -4.511379 5.163140 -0.491094 + 19 H 1.0000 0 1.008 -4.939175 4.467819 2.789128 + 20 H 1.0000 0 1.008 1.222339 -4.726566 -0.536833 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.414993236176 0.00000000 0.00000000 + N 2 1 0 1.394838430998 115.56393974 0.00000000 + C 1 2 3 1.428670181433 127.34073012 359.84620129 + C 4 1 2 1.441164881403 111.07425989 0.73612440 + C 3 2 1 1.372886549606 122.04519960 359.78951776 + N 5 4 1 1.387466888312 131.34235335 180.49734116 + C 7 5 4 1.366861761875 105.78908557 178.87867424 + N 8 7 5 1.336237531138 113.68463011 359.73844959 + H 7 5 4 2.092678529818 154.77144788 11.67453903 + O 2 1 3 1.223443116691 122.07439727 179.91107446 + O 4 1 2 1.232169760779 122.38705858 180.88571696 + C 10 7 5 1.105716888706 41.04310060 335.07209708 + C 1 2 3 1.459847327959 115.02370774 180.25726224 + H 8 7 5 1.098329367411 121.37486421 179.90823521 + H 14 1 2 1.107516583372 110.38886937 59.57424058 + H 14 1 2 1.107388970164 110.30922307 300.62165648 + H 14 1 2 1.103723868736 107.21743520 180.05125803 + H 13 10 7 1.105362792029 110.09605596 120.45921443 + H 13 10 7 1.108498894701 109.38656386 238.74128722 + H 3 2 1 1.021279427711 116.67690944 179.66525032 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.673949697724 0.00000000 0.00000000 + N 2 1 0 2.635862635655 115.56393974 0.00000000 + C 1 2 3 2.699795378607 127.34073012 359.84620129 + C 4 1 2 2.723406939677 111.07425989 0.73612440 + C 3 2 1 2.594379591699 122.04519960 359.78951776 + N 5 4 1 2.621932438793 131.34235335 180.49734116 + C 7 5 4 2.582994392873 105.78908557 178.87867424 + N 8 7 5 2.525122983717 113.68463011 359.73844959 + H 7 5 4 3.954589307693 154.77144788 11.67453903 + O 2 1 3 2.311972430977 122.07439727 179.91107446 + O 4 1 2 2.328463398371 122.38705858 180.88571696 + C 10 7 5 2.089502101306 41.04310060 335.07209708 + C 1 2 3 2.758711647180 115.02370774 180.25726224 + H 8 7 5 2.075541709250 121.37486421 179.90823521 + H 14 1 2 2.092903031350 110.38886937 59.57424058 + H 14 1 2 2.092661877335 110.30922307 300.62165648 + H 14 1 2 2.085735839383 107.21743520 180.05125803 + H 13 10 7 2.088832955562 110.09605596 120.45921443 + H 13 10 7 2.094759330740 109.38656386 238.74128722 + H 3 2 1 1.929938424582 116.67690944 179.66525032 + +--------------------- +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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 13C basis set group => 2 +Atom 14H basis set group => 3 +Atom 15H basis set group => 3 +Atom 16H basis set group => 3 +Atom 17H basis set group => 3 +Atom 18H basis set group => 3 +Atom 19H basis set group => 3 +Atom 20H 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 ... 21 +Number of basis functions ... 1449 +Number of shells ... 445 +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 ... 7449 + # of shells in Aux-J ... 1667 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7449 + # of shells in Aux-JK ... 1667 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7449 + # of shells in Aux-C ... 1667 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 445 + => 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 ... 99235 +Shell pairs after pre-screening ... 63199 +Total number of primitive shell pairs ... 189778 +Primitive shell pairs kept ... 93926 + la=0 lb=0: 8536 shell pairs + la=1 lb=0: 14329 shell pairs + la=1 lb=1: 6082 shell pairs + la=2 lb=0: 8920 shell pairs + la=2 lb=1: 7595 shell pairs + la=2 lb=2: 2409 shell pairs + la=3 lb=0: 4537 shell pairs + la=3 lb=1: 3910 shell pairs + la=3 lb=2: 2430 shell pairs + la=3 lb=3: 658 shell pairs + la=4 lb=0: 1401 shell pairs + la=4 lb=1: 1176 shell pairs + la=4 lb=2: 749 shell pairs + la=4 lb=3: 397 shell pairs + la=4 lb=4: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 1449 fit in memory +:Max Core in MB = 4096.00 + MB in use = 85.23 + MB left = 4010.77 + MB needed = 32.06 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 8.3 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 9.3 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 8.9 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.396234285921 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.198e-06 +Time for diagonalization ... 1.032 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.410 sec +Total time needed ... 2.039 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 ... 108707 +Total number of batches ... 1710 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5177 +Grids setup in 2.1 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 35.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 718.1 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 .... 7449 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 94 + Basis Dimension Dim .... 1449 + Nuclear Repulsion ENuc .... 806.3962342859 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 7.2 sec) +Making the grid ... done ( 0.6 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 4.6 sec) + promolecular density results + # of electrons = 93.997632469 + EX = -80.672462593 + EC = -3.191668151 + EX+EC = -83.864130744 +Transforming the Hamiltonian ... done ( 0.4 sec) +Diagonalizing the Hamiltonian ... done ( 1.0 sec) +Back transforming the eigenvectors ... done ( 0.2 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 14.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 15.5 sec +Maximum memory used throughout the entire GUESS-calculation: 346.9 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 -640.2871861293928077 0.00e+00 3.18e-04 5.70e-02 3.04e-01 0.700 95.1 + 2 -640.4662409583125964 -1.79e-01 1.96e-04 2.05e-02 8.12e-02 0.700 85.8 + ***Turning on AO-DIIS*** + 3 -640.5129603691731290 -4.67e-02 9.23e-05 7.84e-03 3.29e-02 0.700 82.6 + 4 -640.5494430077332026 -3.65e-02 1.66e-04 2.63e-02 2.51e-02 0.000 73.7 + 5 -640.6345476895058937 -8.51e-02 4.95e-05 4.52e-03 1.07e-02 0.000 77.0 + 6 -640.6355950610169430 -1.05e-03 2.60e-05 2.59e-03 4.24e-03 0.000 71.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -640.6356969443373828 -1.02e-04 1.36e-05 2.37e-03 1.68e-03 71.0 + *** Restarting incremental Fock matrix formation *** + 8 -640.6357154336159283 -1.85e-05 1.24e-05 1.86e-03 1.50e-04 85.5 + 9 -640.6357149283277295 5.05e-07 3.69e-06 5.16e-04 2.81e-04 64.6 + 10 -640.6357172613733155 -2.33e-06 4.51e-06 5.51e-04 2.16e-04 62.6 + 11 -640.6357158970644150 1.36e-06 1.07e-06 1.29e-04 2.41e-04 63.1 + 12 -640.6357179735299496 -2.08e-06 2.05e-06 2.15e-04 4.01e-05 59.9 + 13 -640.6357185468108355 -5.73e-07 6.64e-07 6.59e-05 5.37e-05 61.2 + 14 -640.6357179193779530 6.27e-07 8.37e-07 8.97e-05 2.14e-05 58.9 + 15 -640.6357175754627633 3.44e-07 4.44e-07 5.63e-05 3.14e-05 57.7 + 16 -640.6357181970885222 -6.22e-07 3.58e-07 3.89e-05 6.13e-06 56.5 + 17 -640.6357183323867730 -1.35e-07 1.74e-07 2.00e-05 1.23e-05 53.9 + 18 -640.6357177057340095 6.27e-07 4.21e-07 4.06e-05 2.68e-06 53.4 + 19 -640.6357178925687776 -1.87e-07 1.79e-07 1.86e-05 5.51e-06 55.1 + 20 -640.6357180222288434 -1.30e-07 5.73e-07 6.26e-05 1.08e-06 51.6 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 20 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -640.63571775815342 Eh -17432.58414 eV + +Components: +Nuclear Repulsion : 806.39623428592051 Eh 21943.15710 eV +Electronic Energy : -1447.03195204407393 Eh -39375.74124 eV +One Electron Energy: -2471.65063992027899 Eh -67257.03319 eV +Two Electron Energy: 1024.61868787620506 Eh 27881.29195 eV + +Virial components: +Potential Energy : -1278.41008401675958 Eh -34787.30694 eV +Kinetic Energy : 637.77436625860616 Eh 17354.72280 eV +Virial Ratio : 2.00448646363185 + +DFT components: +N(Alpha) : 47.000106409336 electrons +N(Beta) : 47.000106409336 electrons +N(Total) : 94.000212818672 electrons +E(X) : -81.924929906783 Eh +E(C) : -3.188461622722 Eh +E(XC) : -85.113391529505 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.2966e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.2571e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.7344e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6830e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0816e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.0984e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.733944 -509.7765 + 1 2.0000 -18.729831 -509.6646 + 2 2.0000 -14.077839 -383.0775 + 3 2.0000 -14.051224 -382.3532 + 4 2.0000 -14.049766 -382.3136 + 5 2.0000 -13.998580 -380.9207 + 6 2.0000 -10.025111 -272.7971 + 7 2.0000 -10.004653 -272.2404 + 8 2.0000 -9.972543 -271.3667 + 9 2.0000 -9.969957 -271.2963 + 10 2.0000 -9.949356 -270.7357 + 11 2.0000 -9.937155 -270.4037 + 12 2.0000 -9.917790 -269.8768 + 13 2.0000 -0.988112 -26.8879 + 14 2.0000 -0.966293 -26.2942 + 15 2.0000 -0.955810 -26.0089 + 16 2.0000 -0.892192 -24.2778 + 17 2.0000 -0.859010 -23.3749 + 18 2.0000 -0.832513 -22.6538 + 19 2.0000 -0.722867 -19.6702 + 20 2.0000 -0.674877 -18.3643 + 21 2.0000 -0.659760 -17.9530 + 22 2.0000 -0.610469 -16.6117 + 23 2.0000 -0.590993 -16.0817 + 24 2.0000 -0.569718 -15.5028 + 25 2.0000 -0.532421 -14.4879 + 26 2.0000 -0.502141 -13.6640 + 27 2.0000 -0.481414 -13.0999 + 28 2.0000 -0.458450 -12.4751 + 29 2.0000 -0.434771 -11.8307 + 30 2.0000 -0.432675 -11.7737 + 31 2.0000 -0.419896 -11.4260 + 32 2.0000 -0.409832 -11.1521 + 33 2.0000 -0.391579 -10.6554 + 34 2.0000 -0.387289 -10.5387 + 35 2.0000 -0.385050 -10.4778 + 36 2.0000 -0.380149 -10.3444 + 37 2.0000 -0.369758 -10.0616 + 38 2.0000 -0.352970 -9.6048 + 39 2.0000 -0.348750 -9.4900 + 40 2.0000 -0.302896 -8.2422 + 41 2.0000 -0.270354 -7.3567 + 42 2.0000 -0.261519 -7.1163 + 43 2.0000 -0.253064 -6.8862 + 44 2.0000 -0.243400 -6.6233 + 45 2.0000 -0.227411 -6.1882 + 46 2.0000 -0.207887 -5.6569 + 47 0.0000 -0.076992 -2.0951 + 48 0.0000 -0.029535 -0.8037 + 49 0.0000 -0.022790 -0.6202 + 50 0.0000 -0.021555 -0.5865 + 51 0.0000 -0.008716 -0.2372 + 52 0.0000 0.000746 0.0203 + 53 0.0000 0.011274 0.3068 + 54 0.0000 0.018724 0.5095 + 55 0.0000 0.027198 0.7401 + 56 0.0000 0.038567 1.0495 + 57 0.0000 0.041362 1.1255 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.252958 + 1 C : 0.490561 + 2 N : -0.286095 + 3 C : 0.429759 + 4 C : 0.010645 + 5 C : 0.254807 + 6 N : -0.072585 + 7 C : 0.046398 + 8 N : -0.367020 + 9 H : 0.097563 + 10 O : -0.453332 + 11 O : -0.471311 + 12 C : -0.196961 + 13 C : -0.233380 + 14 H : 0.119494 + 15 H : 0.129121 + 16 H : 0.129656 + 17 H : 0.120376 + 18 H : 0.137378 + 19 H : 0.137314 + 20 H : 0.230570 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.488802 s : 3.488802 + pz : 1.499953 p : 3.624063 + px : 1.079133 + py : 1.044977 + dz2 : 0.010849 d : 0.131622 + dxz : 0.023090 + dyz : 0.016187 + dx2y2 : 0.045550 + dxy : 0.035945 + f0 : 0.001341 f : 0.008015 + f+1 : 0.000881 + f-1 : 0.000898 + f+2 : 0.000690 + f-2 : 0.000820 + f+3 : 0.002370 + f-3 : 0.001015 + g0 : 0.000017 g : 0.000456 + g+1 : 0.000031 + g-1 : 0.000029 + g+2 : 0.000033 + g-2 : 0.000031 + g+3 : 0.000008 + g-3 : 0.000069 + g+4 : 0.000119 + g-4 : 0.000119 + + 1 C s : 2.950810 s : 2.950810 + pz : 0.843271 p : 2.326431 + px : 0.739770 + py : 0.743390 + dz2 : 0.010345 d : 0.210549 + dxz : 0.061622 + dyz : 0.037802 + dx2y2 : 0.053281 + dxy : 0.047499 + f0 : 0.002449 f : 0.020062 + f+1 : 0.001773 + f-1 : 0.001373 + f+2 : 0.002380 + f-2 : 0.002643 + f+3 : 0.006659 + f-3 : 0.002785 + g0 : 0.000064 g : 0.001587 + g+1 : 0.000157 + g-1 : 0.000098 + g+2 : 0.000117 + g-2 : 0.000123 + g+3 : 0.000034 + g-3 : 0.000207 + g+4 : 0.000399 + g-4 : 0.000388 + + 2 N s : 3.469959 s : 3.469959 + pz : 1.545291 p : 3.722214 + px : 1.052427 + py : 1.124495 + dz2 : 0.009115 d : 0.087004 + dxz : 0.021421 + dyz : 0.005948 + dx2y2 : 0.031589 + dxy : 0.018932 + f0 : 0.001200 f : 0.006473 + f+1 : 0.000919 + f-1 : 0.000853 + f+2 : 0.000351 + f-2 : 0.000773 + f+3 : 0.001540 + f-3 : 0.000837 + g0 : 0.000016 g : 0.000445 + g+1 : 0.000037 + g-1 : 0.000013 + g+2 : 0.000028 + g-2 : 0.000028 + g+3 : 0.000009 + g-3 : 0.000065 + g+4 : 0.000130 + g-4 : 0.000118 + + 3 C s : 3.005062 s : 3.005062 + pz : 0.825187 p : 2.366275 + px : 0.764890 + py : 0.776198 + dz2 : 0.008626 d : 0.180493 + dxz : 0.026394 + dyz : 0.056239 + dx2y2 : 0.013198 + dxy : 0.076035 + f0 : 0.002160 f : 0.017040 + f+1 : 0.001067 + f-1 : 0.001574 + f+2 : 0.002143 + f-2 : 0.001792 + f+3 : 0.005740 + f-3 : 0.002562 + g0 : 0.000050 g : 0.001370 + g+1 : 0.000055 + g-1 : 0.000156 + g+2 : 0.000111 + g-2 : 0.000086 + g+3 : 0.000016 + g-3 : 0.000192 + g+4 : 0.000338 + g-4 : 0.000366 + + 4 C s : 3.183299 s : 3.183299 + pz : 1.099837 p : 2.688595 + px : 0.729825 + py : 0.858934 + dz2 : 0.009060 d : 0.101957 + dxz : 0.036415 + dyz : 0.020453 + dx2y2 : 0.020841 + dxy : 0.015188 + f0 : 0.002279 f : 0.014769 + f+1 : 0.001604 + f-1 : 0.001035 + f+2 : 0.002220 + f-2 : 0.000828 + f+3 : 0.003866 + f-3 : 0.002937 + g0 : 0.000032 g : 0.000736 + g+1 : 0.000074 + g-1 : 0.000038 + g+2 : 0.000068 + g-2 : 0.000036 + g+3 : 0.000057 + g-3 : 0.000073 + g+4 : 0.000176 + g-4 : 0.000180 + + 5 C s : 3.054085 s : 3.054085 + pz : 0.945044 p : 2.554009 + px : 0.760110 + py : 0.848855 + dz2 : 0.005919 d : 0.118843 + dxz : 0.046285 + dyz : 0.029711 + dx2y2 : 0.029750 + dxy : 0.007179 + f0 : 0.002516 f : 0.017260 + f+1 : 0.001885 + f-1 : 0.001104 + f+2 : 0.002296 + f-2 : 0.001677 + f+3 : 0.005688 + f-3 : 0.002095 + g0 : 0.000041 g : 0.000995 + g+1 : 0.000113 + g-1 : 0.000060 + g+2 : 0.000076 + g-2 : 0.000071 + g+3 : 0.000017 + g-3 : 0.000140 + g+4 : 0.000232 + g-4 : 0.000246 + + 6 N s : 3.394434 s : 3.394434 + pz : 1.421060 p : 3.521166 + px : 1.065837 + py : 1.034269 + dz2 : 0.011019 d : 0.147108 + dxz : 0.028645 + dyz : 0.024643 + dx2y2 : 0.044060 + dxy : 0.038740 + f0 : 0.001395 f : 0.009351 + f+1 : 0.000879 + f-1 : 0.001050 + f+2 : 0.001227 + f-2 : 0.000824 + f+3 : 0.001090 + f-3 : 0.002887 + g0 : 0.000022 g : 0.000526 + g+1 : 0.000043 + g-1 : 0.000045 + g+2 : 0.000038 + g-2 : 0.000033 + g+3 : 0.000073 + g-3 : 0.000013 + g+4 : 0.000132 + g-4 : 0.000126 + + 7 C s : 3.083733 s : 3.083733 + pz : 0.947473 p : 2.701232 + px : 0.964975 + py : 0.788784 + dz2 : 0.006314 d : 0.152879 + dxz : 0.014069 + dyz : 0.040019 + dx2y2 : 0.062575 + dxy : 0.029901 + f0 : 0.001978 f : 0.014812 + f+1 : 0.001418 + f-1 : 0.001221 + f+2 : 0.000655 + f-2 : 0.002498 + f+3 : 0.003232 + f-3 : 0.003809 + g0 : 0.000039 g : 0.000947 + g+1 : 0.000042 + g-1 : 0.000098 + g+2 : 0.000060 + g-2 : 0.000089 + g+3 : 0.000110 + g-3 : 0.000031 + g+4 : 0.000231 + g-4 : 0.000246 + + 8 N s : 3.683709 s : 3.683709 + pz : 1.210946 p : 3.607511 + px : 1.012215 + py : 1.384350 + dz2 : 0.007411 d : 0.069264 + dxz : 0.015475 + dyz : 0.013746 + dx2y2 : 0.012923 + dxy : 0.019710 + f0 : 0.000992 f : 0.006152 + f+1 : 0.000623 + f-1 : 0.000489 + f+2 : 0.000333 + f-2 : 0.001234 + f+3 : 0.001264 + f-3 : 0.001217 + g0 : 0.000022 g : 0.000384 + g+1 : 0.000032 + g-1 : 0.000041 + g+2 : 0.000014 + g-2 : 0.000038 + g+3 : 0.000027 + g-3 : 0.000043 + g+4 : 0.000081 + g-4 : 0.000087 + + 9 H s : 0.859863 s : 0.859863 + pz : 0.015126 p : 0.038270 + px : 0.011332 + py : 0.011812 + dz2 : 0.000369 d : 0.004268 + dxz : 0.001638 + dyz : 0.000124 + dx2y2 : 0.000459 + dxy : 0.001678 + f0 : 0.000005 f : 0.000035 + f+1 : 0.000005 + f-1 : 0.000001 + f+2 : 0.000008 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000013 + + 10 O s : 3.897263 s : 3.897263 + pz : 1.467020 p : 4.516332 + px : 1.369342 + py : 1.679970 + dz2 : 0.003898 d : 0.036548 + dxz : 0.012066 + dyz : 0.002915 + dx2y2 : 0.008859 + dxy : 0.008811 + f0 : 0.000386 f : 0.002978 + f+1 : 0.000267 + f-1 : 0.000096 + f+2 : 0.000375 + f-2 : 0.000474 + f+3 : 0.000850 + f-3 : 0.000530 + g0 : 0.000012 g : 0.000210 + g+1 : 0.000037 + g-1 : 0.000008 + g+2 : 0.000014 + g-2 : 0.000016 + g+3 : 0.000007 + g-3 : 0.000036 + g+4 : 0.000047 + g-4 : 0.000032 + + 11 O s : 3.891493 s : 3.891493 + pz : 1.459188 p : 4.538639 + px : 1.777565 + py : 1.301886 + dz2 : 0.004185 d : 0.038027 + dxz : 0.000471 + dyz : 0.014074 + dx2y2 : 0.011060 + dxy : 0.008237 + f0 : 0.000407 f : 0.002943 + f+1 : 0.000062 + f-1 : 0.000253 + f+2 : 0.000756 + f-2 : 0.000042 + f+3 : 0.000919 + f-3 : 0.000504 + g0 : 0.000009 g : 0.000210 + g+1 : 0.000001 + g-1 : 0.000048 + g+2 : 0.000018 + g-2 : 0.000008 + g+3 : 0.000002 + g-3 : 0.000039 + g+4 : 0.000033 + g-4 : 0.000052 + + 12 C s : 3.279743 s : 3.279743 + pz : 1.061281 p : 2.822712 + px : 0.965800 + py : 0.795632 + dz2 : 0.015125 d : 0.087076 + dxz : 0.005902 + dyz : 0.031058 + dx2y2 : 0.022240 + dxy : 0.012751 + f0 : 0.000992 f : 0.006855 + f+1 : 0.000595 + f-1 : 0.000980 + f+2 : 0.000576 + f-2 : 0.001141 + f+3 : 0.001266 + f-3 : 0.001303 + g0 : 0.000070 g : 0.000575 + g+1 : 0.000041 + g-1 : 0.000097 + g+2 : 0.000057 + g-2 : 0.000055 + g+3 : 0.000064 + g-3 : 0.000008 + g+4 : 0.000093 + g-4 : 0.000090 + + 13 C s : 3.299808 s : 3.299808 + pz : 1.063694 p : 2.836671 + px : 0.827036 + py : 0.945942 + dz2 : 0.011068 d : 0.088978 + dxz : 0.035384 + dyz : 0.008274 + dx2y2 : 0.019965 + dxy : 0.014286 + f0 : 0.000882 f : 0.007341 + f+1 : 0.001110 + f-1 : 0.000652 + f+2 : 0.000406 + f-2 : 0.001459 + f+3 : 0.001625 + f-3 : 0.001206 + g0 : 0.000056 g : 0.000583 + g+1 : 0.000105 + g-1 : 0.000031 + g+2 : 0.000065 + g-2 : 0.000080 + g+3 : 0.000008 + g-3 : 0.000052 + g+4 : 0.000089 + g-4 : 0.000096 + + 14 H s : 0.837134 s : 0.837134 + pz : 0.017135 p : 0.039802 + px : 0.015438 + py : 0.007229 + dz2 : 0.000313 d : 0.003551 + dxz : 0.001298 + dyz : 0.000069 + dx2y2 : 0.000627 + dxy : 0.001243 + f0 : 0.000006 f : 0.000019 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000007 + f-2 : 0.000001 + f+3 : -0.000000 + f-3 : 0.000003 + + 15 H s : 0.827912 s : 0.827912 + pz : 0.013609 p : 0.038655 + px : 0.009514 + py : 0.015531 + dz2 : 0.001384 d : 0.004279 + dxz : 0.000704 + dyz : 0.001205 + dx2y2 : 0.000464 + dxy : 0.000521 + f0 : 0.000013 f : 0.000034 + f+1 : 0.000002 + f-1 : 0.000005 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : 0.000001 + f-3 : 0.000001 + + 16 H s : 0.827639 s : 0.827639 + pz : 0.013843 p : 0.038403 + px : 0.009168 + py : 0.015391 + dz2 : 0.001574 d : 0.004269 + dxz : 0.000402 + dyz : 0.000750 + dx2y2 : 0.000731 + dxy : 0.000811 + f0 : 0.000010 f : 0.000033 + f+1 : 0.000005 + f-1 : 0.000002 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : 0.000004 + f-3 : 0.000002 + + 17 H s : 0.830059 s : 0.830059 + pz : 0.015101 p : 0.044894 + px : 0.018482 + py : 0.011311 + dz2 : 0.000310 d : 0.004635 + dxz : 0.000305 + dyz : 0.001563 + dx2y2 : 0.001005 + dxy : 0.001452 + f0 : 0.000006 f : 0.000036 + f+1 : 0.000002 + f-1 : 0.000004 + f+2 : 0.000006 + f-2 : 0.000005 + f+3 : 0.000009 + f-3 : 0.000005 + + 18 H s : 0.820549 s : 0.820549 + pz : 0.012168 p : 0.037785 + px : 0.015878 + py : 0.009739 + dz2 : 0.001433 d : 0.004253 + dxz : 0.000557 + dyz : 0.000450 + dx2y2 : 0.001080 + dxy : 0.000734 + 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 + + 19 H s : 0.821031 s : 0.821031 + pz : 0.014641 p : 0.037433 + px : 0.013945 + py : 0.008847 + dz2 : 0.001193 d : 0.004189 + dxz : 0.001396 + dyz : 0.000990 + dx2y2 : 0.000338 + dxy : 0.000272 + f0 : 0.000012 f : 0.000033 + f+1 : 0.000008 + f-1 : 0.000003 + f+2 : 0.000005 + f-2 : 0.000004 + f+3 : 0.000000 + f-3 : 0.000001 + + 20 H s : 0.699018 s : 0.699018 + pz : 0.027827 p : 0.063658 + px : 0.012736 + py : 0.023094 + dz2 : 0.000594 d : 0.006653 + dxz : 0.000128 + dyz : 0.002730 + dx2y2 : 0.001374 + dxy : 0.001827 + f0 : 0.000020 f : 0.000101 + f+1 : 0.000002 + f-1 : 0.000013 + f+2 : 0.000031 + f-2 : 0.000002 + f+3 : 0.000024 + f-3 : 0.000009 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.232734 + 1 C : -0.563200 + 2 N : 0.464960 + 3 C : -0.486862 + 4 C : -0.121172 + 5 C : -0.289179 + 6 N : 0.221221 + 7 C : -0.075685 + 8 N : 0.223158 + 9 H : -0.063287 + 10 O : 0.224044 + 11 O : 0.216272 + 12 C : 0.286112 + 13 C : 0.264789 + 14 H : -0.073629 + 15 H : -0.062466 + 16 H : -0.062662 + 17 H : -0.081696 + 18 H : -0.058441 + 19 H : -0.056788 + 20 H : -0.138221 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.759089 s : 2.759089 + pz : 1.230049 p : 3.430429 + px : 1.099153 + py : 1.101226 + dz2 : 0.047932 d : 0.530898 + dxz : 0.084292 + dyz : 0.072132 + dx2y2 : 0.172012 + dxy : 0.154531 + f0 : 0.004109 f : 0.044267 + f+1 : 0.002911 + f-1 : 0.003219 + f+2 : 0.005114 + f-2 : 0.005836 + f+3 : 0.017228 + f-3 : 0.005849 + g0 : 0.000113 g : 0.002583 + g+1 : 0.000287 + g-1 : 0.000286 + g+2 : 0.000279 + g-2 : 0.000287 + g+3 : 0.000084 + g-3 : 0.000267 + g+4 : 0.000485 + g-4 : 0.000494 + + 1 C s : 2.575857 s : 2.575857 + pz : 0.745951 p : 2.589243 + px : 0.958606 + py : 0.884686 + dz2 : 0.096645 d : 1.199698 + dxz : 0.218656 + dyz : 0.157130 + dx2y2 : 0.373764 + dxy : 0.353505 + f0 : 0.009526 f : 0.184352 + f+1 : 0.013424 + f-1 : 0.009484 + f+2 : 0.024235 + f-2 : 0.026959 + f+3 : 0.067079 + f-3 : 0.033645 + g0 : 0.000774 g : 0.014050 + g+1 : 0.002345 + g-1 : 0.001260 + g+2 : 0.001573 + g-2 : 0.001549 + g+3 : 0.000322 + g-3 : 0.001002 + g+4 : 0.003016 + g-4 : 0.002209 + + 2 N s : 2.710580 s : 2.710580 + pz : 1.210778 p : 3.376638 + px : 1.093436 + py : 1.072423 + dz2 : 0.037490 d : 0.409555 + dxz : 0.087805 + dyz : 0.023281 + dx2y2 : 0.142766 + dxy : 0.118213 + f0 : 0.003399 f : 0.035982 + f+1 : 0.003216 + f-1 : 0.002328 + f+2 : 0.002587 + f-2 : 0.006248 + f+3 : 0.012578 + f-3 : 0.005626 + g0 : 0.000107 g : 0.002286 + g+1 : 0.000382 + g-1 : 0.000143 + g+2 : 0.000275 + g-2 : 0.000274 + g+3 : 0.000063 + g-3 : 0.000289 + g+4 : 0.000504 + g-4 : 0.000249 + + 3 C s : 2.589001 s : 2.589001 + pz : 0.731881 p : 2.616320 + px : 0.890804 + py : 0.993636 + dz2 : 0.086378 d : 1.112363 + dxz : 0.117298 + dyz : 0.225527 + dx2y2 : 0.281674 + dxy : 0.401486 + f0 : 0.008690 f : 0.156769 + f+1 : 0.006578 + f-1 : 0.013509 + f+2 : 0.025366 + f-2 : 0.015296 + f+3 : 0.058796 + f-3 : 0.028534 + g0 : 0.000577 g : 0.012409 + g+1 : 0.000632 + g-1 : 0.002427 + g+2 : 0.001265 + g-2 : 0.001368 + g+3 : 0.000156 + g-3 : 0.000981 + g+4 : 0.001984 + g-4 : 0.003017 + + 4 C s : 2.563630 s : 2.563630 + pz : 0.884435 p : 2.735125 + px : 0.882492 + py : 0.968198 + dz2 : 0.071271 d : 0.717903 + dxz : 0.128571 + dyz : 0.088745 + dx2y2 : 0.225155 + dxy : 0.204162 + f0 : 0.007045 f : 0.098779 + f+1 : 0.008425 + f-1 : 0.005078 + f+2 : 0.020220 + f-2 : 0.006448 + f+3 : 0.029361 + f-3 : 0.022202 + g0 : 0.000292 g : 0.005736 + g+1 : 0.000829 + g-1 : 0.000418 + g+2 : 0.000717 + g-2 : 0.000448 + g+3 : 0.000453 + g-3 : 0.000264 + g+4 : 0.000989 + g-4 : 0.001327 + + 5 C s : 2.562426 s : 2.562426 + pz : 0.791719 p : 2.653096 + px : 0.905534 + py : 0.955842 + dz2 : 0.080668 d : 0.936956 + dxz : 0.179274 + dyz : 0.130936 + dx2y2 : 0.265272 + dxy : 0.280806 + f0 : 0.007652 f : 0.128880 + f+1 : 0.010542 + f-1 : 0.005977 + f+2 : 0.020087 + f-2 : 0.016836 + f+3 : 0.047797 + f-3 : 0.019989 + g0 : 0.000398 g : 0.007822 + g+1 : 0.001304 + g-1 : 0.000691 + g+2 : 0.000865 + g-2 : 0.000826 + g+3 : 0.000198 + g-3 : 0.000534 + g+4 : 0.001710 + g-4 : 0.001296 + + 6 N s : 2.731715 s : 2.731715 + pz : 1.167219 p : 3.375945 + px : 1.102921 + py : 1.105805 + dz2 : 0.047646 d : 0.612745 + dxz : 0.109628 + dyz : 0.098892 + dx2y2 : 0.178564 + dxy : 0.178016 + f0 : 0.003612 f : 0.055188 + f+1 : 0.003074 + f-1 : 0.003750 + f+2 : 0.009797 + f-2 : 0.006616 + f+3 : 0.006861 + f-3 : 0.021478 + g0 : 0.000131 g : 0.003185 + g+1 : 0.000438 + g-1 : 0.000372 + g+2 : 0.000362 + g-2 : 0.000309 + g+3 : 0.000196 + g-3 : 0.000162 + g+4 : 0.000795 + g-4 : 0.000421 + + 7 C s : 2.591367 s : 2.591367 + pz : 0.783523 p : 2.626843 + px : 0.946772 + py : 0.896548 + dz2 : 0.064835 d : 0.740089 + dxz : 0.047426 + dyz : 0.157836 + dx2y2 : 0.284030 + dxy : 0.185962 + f0 : 0.006019 f : 0.110669 + f+1 : 0.006514 + f-1 : 0.007899 + f+2 : 0.005853 + f-2 : 0.023612 + f+3 : 0.026826 + f-3 : 0.033947 + g0 : 0.000354 g : 0.006717 + g+1 : 0.000392 + g-1 : 0.001281 + g+2 : 0.000676 + g-2 : 0.000912 + g+3 : 0.000401 + g-3 : 0.000183 + g+4 : 0.001126 + g-4 : 0.001393 + + 8 N s : 2.921419 s : 2.921419 + pz : 1.046896 p : 3.459995 + px : 1.085548 + py : 1.327552 + dz2 : 0.032839 d : 0.348648 + dxz : 0.080432 + dyz : 0.026925 + dx2y2 : 0.099314 + dxy : 0.109138 + f0 : 0.002715 f : 0.044286 + f+1 : 0.002766 + f-1 : 0.002346 + f+2 : 0.002143 + f-2 : 0.009756 + f+3 : 0.013468 + f-3 : 0.011093 + g0 : 0.000115 g : 0.002493 + g+1 : 0.000392 + g-1 : 0.000130 + g+2 : 0.000157 + g-2 : 0.000265 + g+3 : 0.000186 + g-3 : 0.000163 + g+4 : 0.000541 + g-4 : 0.000545 + + 9 H s : 0.778123 s : 0.778123 + pz : 0.067582 p : 0.224235 + px : 0.106232 + py : 0.050421 + dz2 : 0.005472 d : 0.059311 + dxz : 0.021751 + dyz : 0.000810 + dx2y2 : 0.011986 + dxy : 0.019292 + f0 : 0.000197 f : 0.001618 + f+1 : 0.000250 + f-1 : 0.000031 + f+2 : 0.000351 + f-2 : 0.000042 + f+3 : 0.000272 + f-3 : 0.000475 + + 10 O s : 3.274845 s : 3.274845 + pz : 1.341682 p : 4.338821 + px : 1.468322 + py : 1.528817 + dz2 : 0.015450 d : 0.143512 + dxz : 0.033257 + dyz : 0.007199 + dx2y2 : 0.044584 + dxy : 0.043023 + f0 : 0.001683 f : 0.017138 + f+1 : 0.001857 + f-1 : 0.000654 + f+2 : 0.001564 + f-2 : 0.002011 + f+3 : 0.005707 + f-3 : 0.003662 + g0 : 0.000083 g : 0.001641 + g+1 : 0.000204 + g-1 : 0.000048 + g+2 : 0.000106 + g-2 : 0.000122 + g+3 : 0.000063 + g-3 : 0.000210 + g+4 : 0.000514 + g-4 : 0.000293 + + 11 O s : 3.276201 s : 3.276201 + pz : 1.330924 p : 4.340902 + px : 1.551133 + py : 1.458845 + dz2 : 0.015726 d : 0.148274 + dxz : 0.001002 + dyz : 0.036135 + dx2y2 : 0.045379 + dxy : 0.050032 + f0 : 0.001656 f : 0.016783 + f+1 : 0.000441 + f-1 : 0.001928 + f+2 : 0.002872 + f-2 : 0.000190 + f+3 : 0.006364 + f-3 : 0.003332 + g0 : 0.000064 g : 0.001569 + g+1 : 0.000004 + g-1 : 0.000240 + g+2 : 0.000135 + g-2 : 0.000076 + g+3 : 0.000028 + g-3 : 0.000196 + g+4 : 0.000270 + g-4 : 0.000556 + + 12 C s : 2.537571 s : 2.537571 + pz : 0.948688 p : 2.680512 + px : 0.914755 + py : 0.817068 + dz2 : 0.080551 d : 0.436166 + dxz : 0.026219 + dyz : 0.128731 + dx2y2 : 0.117439 + dxy : 0.083226 + f0 : 0.006926 f : 0.057572 + f+1 : 0.004967 + f-1 : 0.007333 + f+2 : 0.005693 + f-2 : 0.010085 + f+3 : 0.012341 + f-3 : 0.010228 + g0 : 0.000122 g : 0.002067 + g+1 : 0.000110 + g-1 : 0.000284 + g+2 : 0.000143 + g-2 : 0.000218 + g+3 : 0.000334 + g-3 : 0.000070 + g+4 : 0.000449 + g-4 : 0.000338 + + 13 C s : 2.535322 s : 2.535322 + pz : 0.947729 p : 2.683164 + px : 0.827352 + py : 0.908083 + dz2 : 0.072202 d : 0.455561 + dxz : 0.140205 + dyz : 0.030077 + dx2y2 : 0.113256 + dxy : 0.099822 + f0 : 0.006317 f : 0.059072 + f+1 : 0.007520 + f-1 : 0.005672 + f+2 : 0.004105 + f-2 : 0.011051 + f+3 : 0.012008 + f-3 : 0.012399 + g0 : 0.000097 g : 0.002093 + g+1 : 0.000264 + g-1 : 0.000177 + g+2 : 0.000136 + g-2 : 0.000214 + g+3 : 0.000018 + g-3 : 0.000329 + g+4 : 0.000428 + g-4 : 0.000431 + + 14 H s : 0.803374 s : 0.803374 + pz : 0.066477 p : 0.212494 + px : 0.107341 + py : 0.038676 + dz2 : 0.004580 d : 0.056154 + dxz : 0.019848 + dyz : 0.000545 + dx2y2 : 0.013752 + dxy : 0.017430 + f0 : 0.000214 f : 0.001608 + f+1 : 0.000176 + f-1 : 0.000030 + f+2 : 0.000366 + f-2 : 0.000040 + f+3 : 0.000329 + f-3 : 0.000453 + + 15 H s : 0.775888 s : 0.775888 + pz : 0.101133 p : 0.225637 + px : 0.061978 + py : 0.062525 + dz2 : 0.019508 d : 0.059332 + dxz : 0.014447 + dyz : 0.014948 + dx2y2 : 0.004827 + dxy : 0.005603 + f0 : 0.000505 f : 0.001610 + f+1 : 0.000322 + f-1 : 0.000221 + f+2 : 0.000220 + f-2 : 0.000269 + f+3 : 0.000040 + f-3 : 0.000032 + + 16 H s : 0.775886 s : 0.775886 + pz : 0.090277 p : 0.225803 + px : 0.070375 + py : 0.065151 + dz2 : 0.019478 d : 0.059362 + dxz : 0.011722 + dyz : 0.009674 + dx2y2 : 0.008798 + dxy : 0.009690 + f0 : 0.000365 f : 0.001611 + f+1 : 0.000340 + f-1 : 0.000091 + f+2 : 0.000292 + f-2 : 0.000290 + f+3 : 0.000139 + f-3 : 0.000094 + + 17 H s : 0.762759 s : 0.762759 + pz : 0.068170 p : 0.255780 + px : 0.081778 + py : 0.105832 + dz2 : 0.005013 d : 0.061521 + dxz : 0.002523 + dyz : 0.020377 + dx2y2 : 0.015583 + dxy : 0.018025 + f0 : 0.000218 f : 0.001637 + f+1 : 0.000042 + f-1 : 0.000210 + f+2 : 0.000264 + f-2 : 0.000143 + f+3 : 0.000406 + f-3 : 0.000354 + + 18 H s : 0.768046 s : 0.768046 + pz : 0.085103 p : 0.229208 + px : 0.072304 + py : 0.071800 + dz2 : 0.017985 d : 0.059573 + dxz : 0.007978 + dyz : 0.011338 + dx2y2 : 0.011898 + dxy : 0.010374 + f0 : 0.000249 f : 0.001615 + f+1 : 0.000105 + f-1 : 0.000368 + f+2 : 0.000293 + f-2 : 0.000253 + f+3 : 0.000121 + f-3 : 0.000226 + + 19 H s : 0.774275 s : 0.774275 + pz : 0.105716 p : 0.222184 + px : 0.060559 + py : 0.055910 + dz2 : 0.018757 d : 0.058737 + dxz : 0.017343 + dyz : 0.016304 + dx2y2 : 0.003333 + dxy : 0.003000 + f0 : 0.000516 f : 0.001592 + f+1 : 0.000327 + f-1 : 0.000377 + f+2 : 0.000179 + f-2 : 0.000166 + f+3 : 0.000007 + f-3 : 0.000020 + + 20 H s : 0.697891 s : 0.697891 + pz : 0.107706 p : 0.322220 + px : 0.060373 + py : 0.154141 + dz2 : 0.008808 d : 0.113073 + dxz : 0.000870 + dyz : 0.044271 + dx2y2 : 0.026176 + dxy : 0.032948 + f0 : 0.000751 f : 0.005037 + f+1 : 0.000088 + f-1 : 0.000596 + f+2 : 0.001263 + f-2 : 0.000086 + f+3 : 0.001310 + f-3 : 0.000942 + + + + ***************************** + * 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 7.2530 7.0000 -0.2530 3.2901 3.2901 0.0000 + 1 C 5.5094 6.0000 0.4906 4.0742 4.0742 -0.0000 + 2 N 7.2861 7.0000 -0.2861 3.2502 3.2502 -0.0000 + 3 C 5.5702 6.0000 0.4298 4.0525 4.0525 0.0000 + 4 C 5.9894 6.0000 0.0106 3.7487 3.7487 0.0000 + 5 C 5.7452 6.0000 0.2548 3.9335 3.9335 -0.0000 + 6 N 7.0726 7.0000 -0.0726 3.4158 3.4158 -0.0000 + 7 C 5.9536 6.0000 0.0464 4.1073 4.1073 0.0000 + 8 N 7.3670 7.0000 -0.3670 3.0218 3.0218 0.0000 + 9 H 0.9024 1.0000 0.0976 1.0111 1.0111 -0.0000 + 10 O 8.4533 8.0000 -0.4533 2.0167 2.0167 -0.0000 + 11 O 8.4713 8.0000 -0.4713 2.0479 2.0479 -0.0000 + 12 C 6.1970 6.0000 -0.1970 3.8791 3.8791 -0.0000 + 13 C 6.2334 6.0000 -0.2334 3.8891 3.8891 0.0000 + 14 H 0.8805 1.0000 0.1195 1.0314 1.0314 0.0000 + 15 H 0.8709 1.0000 0.1291 0.9996 0.9996 0.0000 + 16 H 0.8703 1.0000 0.1297 0.9985 0.9985 0.0000 + 17 H 0.8796 1.0000 0.1204 1.0168 1.0168 -0.0000 + 18 H 0.8626 1.0000 0.1374 0.9979 0.9979 -0.0000 + 19 H 0.8627 1.0000 0.1373 0.9917 0.9917 0.0000 + 20 H 0.7694 1.0000 0.2306 1.0248 1.0248 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0814 B( 0-N , 3-C ) : 1.0913 B( 0-N , 13-C ) : 0.9583 +B( 1-C , 2-N ) : 1.1161 B( 1-C , 10-O ) : 1.8048 B( 2-N , 5-C ) : 1.0964 +B( 2-N , 20-H ) : 0.9512 B( 3-C , 4-C ) : 1.1210 B( 3-C , 11-O ) : 1.7872 +B( 4-C , 5-C ) : 1.3956 B( 4-C , 6-N ) : 1.0998 B( 5-C , 8-N ) : 1.2935 +B( 6-N , 7-C ) : 1.3404 B( 6-N , 12-C ) : 0.9227 B( 7-C , 8-N ) : 1.5448 +B( 7-C , 14-H ) : 0.9749 B( 9-H , 12-C ) : 0.9772 B( 12-C , 18-H ) : 0.9615 +B( 12-C , 19-H ) : 0.9643 B( 13-C , 15-H ) : 0.9619 B( 13-C , 16-H ) : 0.9607 +B( 13-C , 17-H ) : 0.9673 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 23 min 21 sec + +Total time .... 1401.696 sec +Sum of individual times .... 1342.559 sec ( 95.8%) + +SCF preparation .... 0.491 sec ( 0.0%) +Fock matrix formation .... 1303.032 sec ( 93.0%) + Startup .... 0.585 sec ( 0.0% of F) + Split-RI-J .... 1130.956 sec ( 86.8% of F) + XC integration .... 226.157 sec ( 17.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 30.484 sec ( 13.5% of XC) + Density eval. .... 78.263 sec ( 34.6% of XC) + XC-Functional eval. .... 1.319 sec ( 0.6% of XC) + XC-Potential eval. .... 114.587 sec ( 50.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 2.652 sec ( 0.2%) +Total Energy calculation .... 0.740 sec ( 0.1%) +Population analysis .... 0.997 sec ( 0.1%) +Orbital Transformation .... 3.991 sec ( 0.3%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 17.048 sec ( 1.2%) +SOSCF solution .... 13.609 sec ( 1.0%) +Finished LeanSCF after 1402.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 775.3 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +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 ( 8 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 8 nuclei) +Geometric perturbations ... NO ( 21 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0920, 0.4716, 0.0053) +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 ( 8.9 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 4.4 sec) + +Property integrals calculated in 13.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 401.9 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -640.635717758153 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +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 ... -0.091975 0.471613 0.005321 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 63 perturbations) +Nucleus-orbit perturbations ... YES ( 15 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 15 +Total number of triplet perturbations ... 35 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1449 +Dimension of the CPSCF-problem ... 65894 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 15 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.9502e-17 ( 1.4 sec 15/ 15 done) + +CP-SCF equations solved in 1.4 sec +Response densities calculated in 0.8 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1449 +Dimension of the CPSCF-problem ... 65894 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 35 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5828e-01 ( 141.1 sec 0/ 35 done) + ITERATION 1: ||err||_max = 6.0468e-02 ( 150.2 sec 0/ 35 done) + ITERATION 2: ||err||_max = 1.2547e-02 ( 152.7 sec 0/ 35 done) + ITERATION 3: ||err||_max = 1.0950e-03 ( 153.7 sec 18/ 35 done) + ITERATION 4: ||err||_max = 1.6668e-04 ( 74.4 sec 33/ 35 done) + ITERATION 5: ||err||_max = 1.7582e-05 ( 8.1 sec 35/ 35 done) + +CP-SCF equations solved in 680.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1482.7 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 21 +Number of basis functions ... 1449 +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 ... -0.091975 0.471613 0.005321 + +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 ( 8 nuclei, 13 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 : -640.6357177581534188 Eh +Basis : AO + X Y Z +Electronic contribution: 0.806942322 -5.957332920 -0.635988610 +Nuclear contribution : -2.283941111 6.359720417 0.835660765 + ----------------------------------------- +Total Dipole Moment : -1.476998790 0.402387497 0.199672155 + ----------------------------------------- +Magnitude (a.u.) : 1.543797296 +Magnitude (Debye) : 3.924020880 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.047920 0.024213 0.016186 +Rotational constants in MHz : 1436.613221 725.902111 485.257205 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.523907 0.246144 0.020743 +x,y,z [Debye]: 3.873464 0.625649 0.052725 + + + +Dipole moment calculation done in 0.3 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 13 + ---- + Number of nuclear pairs to calculate DSO terms: 13 + Number of nuclear pairs to calculate PSO terms: 13 + Number of nuclear pairs to calculate FC terms: 13 + Number of nuclear pairs to calculate SD terms: 13 + Number of nuclear pairs to calculate SD/FC terms: 13 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 7.9 sec) + +Processing PSO nuclear pairs ... done ( 2.4 sec) +Processing SD/FC nuclear pairs ... done ( 3.6 sec) + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5309 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7607 3.2636 0.0411 + -3.0828 3.6082 -0.3031 + 0.0329 -0.2543 1.5854 +Paramagnetic contribution to J (Hz): + 0.3171 -3.2458 -0.0387 + 3.0460 -2.8796 0.3030 + -0.0242 0.2736 -1.9341 +Fermi-contact contribution to J (Hz): + -0.2610 0.0000 0.0000 + 0.0000 -0.2610 0.0000 + 0.0000 0.0000 -0.2610 +Spin-dipolar contribution to J (Hz): + 0.0942 -0.0572 -0.0214 + 0.0664 0.1256 -0.0062 + 0.0142 0.0007 0.0038 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3591 -0.0073 0.0322 + -0.0073 0.4271 -0.0673 + 0.0322 -0.0673 -0.0683 + +Total spin-spin coupling tensor J (Hz): + -0.9696 -0.0468 0.0133 + 0.0223 1.0204 -0.0736 + 0.0551 -0.0473 -0.6742 + + Diagonalized JT*J matrix: + + J[9,14](DSO) 1.545 0.071 2.817 iso= 1.478 + J[9,14](PSO) -1.888 -0.261 -2.348 iso= -1.499 + J[9,14](FC) -0.261 -0.261 -0.261 iso= -0.261 + J[9,14](SD) 0.004 0.097 0.122 iso= 0.075 + J[9,14](SD/FC) -0.071 -0.194 0.265 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,14](Total) -0.671 -0.548 0.596 iso= -0.208 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8123 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.3460 2.4716 -0.5939 + 10.0699 -4.1162 -0.4147 + -7.8315 -1.6879 -5.2286 +Paramagnetic contribution to J (Hz): + -0.8772 -1.5319 0.0559 + -8.4701 3.8660 -0.3619 + 6.8754 0.9202 4.5415 +Fermi-contact contribution to J (Hz): + -12.5915 0.0000 0.0000 + 0.0000 -12.5915 0.0000 + 0.0000 0.0000 -12.5915 +Spin-dipolar contribution to J (Hz): + 0.6208 -0.3552 0.6324 + 0.3357 0.2584 -0.3753 + -0.2487 -0.6125 0.3344 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.5328 -0.4773 -1.0951 + -0.4773 1.3161 3.3970 + -1.0951 3.3970 0.2161 + +Total spin-spin coupling tensor J (Hz): + -12.0348 0.1071 -1.0007 + 1.4582 -11.2671 2.2451 + -2.2999 2.0168 -12.7280 + + Diagonalized JT*J matrix: + + J[9,18](DSO) -6.107 7.523 -8.415 iso= -2.333 + J[9,18](PSO) 4.828 -5.048 7.750 iso= 2.510 + J[9,18](FC) -12.591 -12.591 -12.591 iso= -12.591 + J[9,18](SD) -0.210 0.551 0.873 iso= 0.405 + J[9,18](SD/FC) 4.399 -1.530 -2.870 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,18](Total) -9.682 -11.095 -15.253 iso= -12.010 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8070 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5993 1.2502 2.5946 + 5.3358 -5.4773 1.7323 + 12.3355 1.5779 -0.9179 +Paramagnetic contribution to J (Hz): + 1.5014 -0.8787 -1.4128 + -4.5501 4.4964 -0.8579 + -10.5426 -0.8424 1.5514 +Fermi-contact contribution to J (Hz): + -12.2380 0.0000 0.0000 + 0.0000 -12.2380 0.0000 + 0.0000 0.0000 -12.2380 +Spin-dipolar contribution to J (Hz): + 0.7296 -0.1758 -0.6697 + 0.1070 -0.1042 0.2585 + 0.3694 0.3787 0.6178 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.9636 -0.1839 0.8433 + -0.1839 3.6552 -1.8676 + 0.8433 -1.8676 -1.6923 + +Total spin-spin coupling tensor J (Hz): + -12.5699 0.0117 1.3554 + 0.7088 -9.6678 -0.7346 + 3.0056 -0.7534 -12.6789 + + Diagonalized JT*J matrix: + + J[9,19](DSO) -6.150 7.652 -8.496 iso= -2.331 + J[9,19](PSO) 4.854 -5.121 7.816 iso= 2.516 + J[9,19](FC) -12.238 -12.238 -12.238 iso= -12.238 + J[9,19](SD) -0.214 0.582 0.875 iso= 0.414 + J[9,19](SD/FC) 4.266 -1.392 -2.875 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,19](Total) -9.481 -10.518 -14.918 iso= -11.639 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7193 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0865 0.7644 -0.0182 + 3.5107 0.3613 -0.2988 + -0.9524 -1.4230 -2.1832 +Paramagnetic contribution to J (Hz): + 1.9857 -0.5790 -0.0242 + -3.3634 -0.1450 0.2286 + 0.9413 1.3912 2.0627 +Fermi-contact contribution to J (Hz): + -0.8076 0.0000 0.0000 + 0.0000 -0.8076 0.0000 + 0.0000 0.0000 -0.8076 +Spin-dipolar contribution to J (Hz): + 0.0078 -0.0354 0.0090 + 0.0201 -0.0267 0.0120 + -0.0010 -0.0032 0.0024 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0962 -0.1281 -0.1323 + -0.1281 -0.1058 -0.0981 + -0.1323 -0.0981 0.2020 + +Total spin-spin coupling tensor J (Hz): + -0.9968 0.0220 -0.1656 + 0.0393 -0.7238 -0.1563 + -0.1444 -0.1330 -0.7237 + + Diagonalized JT*J matrix: + + J[14,18](DSO) 0.590 -2.358 -2.141 iso= -1.303 + J[14,18](PSO) -0.458 2.317 2.045 iso= 1.301 + J[14,18](FC) -0.808 -0.808 -0.808 iso= -0.808 + J[14,18](SD) -0.017 -0.008 0.008 iso= -0.006 + J[14,18](SD/FC) 0.153 0.022 -0.175 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -0.539 -0.835 -1.070 iso= -0.815 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4613 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5685 0.3907 0.1272 + 3.1016 0.4325 0.1545 + 2.1334 2.4295 -1.1935 +Paramagnetic contribution to J (Hz): + 1.4406 -0.2162 -0.0301 + -2.9618 -0.2185 0.0038 + -2.0757 -2.3151 1.0724 +Fermi-contact contribution to J (Hz): + -1.1244 0.0000 0.0000 + 0.0000 -1.1244 0.0000 + 0.0000 0.0000 -1.1244 +Spin-dipolar contribution to J (Hz): + 0.0068 -0.0168 -0.0321 + 0.0292 0.0040 -0.0273 + 0.0044 0.0166 0.0096 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1718 -0.0812 0.1401 + -0.0812 0.0543 0.0639 + 0.1401 0.0639 0.1175 + +Total spin-spin coupling tensor J (Hz): + -1.4173 0.0765 0.2051 + 0.0878 -0.8520 0.1950 + 0.2021 0.1949 -1.1183 + + Diagonalized JT*J matrix: + + J[14,19](DSO) 1.952 -1.922 -2.360 iso= -0.777 + J[14,19](PSO) -1.649 1.769 2.174 iso= 0.765 + J[14,19](FC) -1.124 -1.124 -1.124 iso= -1.124 + J[14,19](SD) 0.000 0.001 0.019 iso= 0.007 + J[14,19](SD/FC) 0.114 0.116 -0.230 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.707 -1.160 -1.521 iso= -1.129 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9003 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1107 -0.1061 -0.1972 + -2.7327 -1.8300 0.2627 + -0.4165 0.0186 -1.8943 +Paramagnetic contribution to J (Hz): + -0.0158 0.0462 0.1790 + 2.6776 1.7743 -0.2589 + 0.3993 -0.0142 1.8543 +Fermi-contact contribution to J (Hz): + -0.0195 0.0000 0.0000 + 0.0000 -0.0195 0.0000 + 0.0000 0.0000 -0.0195 +Spin-dipolar contribution to J (Hz): + 0.0171 0.0064 -0.0002 + 0.0002 0.0182 0.0007 + -0.0005 0.0001 0.0098 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0656 0.0595 0.0178 + 0.0595 -0.0079 -0.0125 + 0.0178 -0.0125 0.0735 + +Total spin-spin coupling tensor J (Hz): + 0.0269 0.0061 -0.0007 + 0.0047 -0.0648 -0.0080 + 0.0001 -0.0080 0.0237 + + Diagonalized JT*J matrix: + + J[14,20](DSO) -1.876 -0.052 -1.685 iso= -1.205 + J[14,20](PSO) 1.838 0.139 1.636 iso= 1.204 + J[14,20](FC) -0.019 -0.019 -0.019 iso= -0.019 + J[14,20](SD) 0.010 0.017 0.018 iso= 0.015 + J[14,20](SD/FC) 0.072 -0.057 -0.014 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) 0.024 0.027 -0.066 iso= -0.005 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7889 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -8.0463 -0.0560 6.8251 + 0.4784 -5.9154 -2.5252 + -3.4935 0.2360 8.1536 +Paramagnetic contribution to J (Hz): + 7.3667 -0.1616 -6.1824 + -0.6424 4.6281 2.2478 + 3.4821 -0.5350 -5.5856 +Fermi-contact contribution to J (Hz): + -14.5400 0.0000 0.0000 + 0.0000 -14.5400 0.0000 + 0.0000 0.0000 -14.5400 +Spin-dipolar contribution to J (Hz): + 0.7727 -0.3754 0.3788 + -0.3521 -0.0759 -0.2352 + -0.4557 0.1902 0.6756 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.4742 2.5764 0.2099 + 2.5764 2.9321 0.0858 + 0.2099 0.0858 -1.4595 + +Total spin-spin coupling tensor J (Hz): + -15.9211 1.9834 1.2314 + 2.0602 -12.9711 -0.4267 + -0.2572 -0.0229 -12.7559 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -6.189 8.399 -8.018 iso= -1.936 + J[15,16](PSO) 4.869 -5.779 7.318 iso= 2.136 + J[15,16](FC) -14.540 -14.540 -14.540 iso= -14.540 + J[15,16](SD) -0.196 0.674 0.895 iso= 0.457 + J[15,16](SD/FC) 4.113 -1.445 -2.669 iso= -0.001 + --------------- --------------- --------------- --------------- + J[15,16](Total) -11.943 -12.692 -17.013 iso= -13.883 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8174 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.8723 -2.0166 -3.4171 + -7.3958 -0.9447 11.1043 + -2.2478 2.0215 -1.5243 +Paramagnetic contribution to J (Hz): + 3.3479 1.2554 2.3552 + 6.1678 1.7005 -9.6137 + 1.1504 -1.0831 1.8204 +Fermi-contact contribution to J (Hz): + -11.9180 0.0000 0.0000 + 0.0000 -11.9180 0.0000 + 0.0000 0.0000 -11.9180 +Spin-dipolar contribution to J (Hz): + -0.0043 0.1646 -0.4959 + -0.2930 0.6965 0.3116 + -0.1986 -0.7442 0.5327 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.0878 0.8403 2.3606 + 0.8403 -1.8012 1.1957 + 2.3606 1.1957 -1.2875 + +Total spin-spin coupling tensor J (Hz): + -9.3589 0.2436 0.8028 + -0.6808 -12.2670 2.9979 + 1.0645 1.3898 -12.3766 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -6.048 7.707 -8.000 iso= -2.114 + J[15,17](PSO) 4.780 -5.261 7.350 iso= 2.290 + J[15,17](FC) -11.918 -11.918 -11.918 iso= -11.918 + J[15,17](SD) -0.193 0.550 0.868 iso= 0.408 + J[15,17](SD/FC) 4.364 -1.426 -2.939 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) -9.016 -10.348 -14.639 iso= -11.334 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6925 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6254 0.5997 -0.6189 + 2.5111 -0.0334 -1.5993 + 0.0891 0.0431 -1.9515 +Paramagnetic contribution to J (Hz): + 1.6149 -0.4952 0.6155 + -2.4182 0.0860 1.5733 + -0.0998 -0.0837 1.8799 +Fermi-contact contribution to J (Hz): + -0.0105 0.0000 0.0000 + 0.0000 -0.0105 0.0000 + 0.0000 0.0000 -0.0105 +Spin-dipolar contribution to J (Hz): + 0.0034 -0.0109 0.0016 + 0.0044 0.0080 0.0016 + 0.0003 0.0041 0.0031 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0436 -0.0565 0.0511 + -0.0565 0.0150 -0.0121 + 0.0511 -0.0121 0.0286 + +Total spin-spin coupling tensor J (Hz): + -0.0611 0.0371 0.0493 + 0.0407 0.0651 -0.0365 + 0.0407 -0.0486 -0.0503 + + Diagonalized JT*J matrix: + + J[15,20](DSO) -2.099 0.942 -2.454 iso= -1.203 + J[15,20](PSO) 2.045 -0.833 2.368 iso= 1.194 + J[15,20](FC) -0.010 -0.010 -0.010 iso= -0.010 + J[15,20](SD) 0.004 0.004 0.006 iso= 0.005 + J[15,20](SD/FC) 0.050 -0.022 -0.028 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) -0.010 0.081 -0.118 iso= -0.015 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8185 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8806 -2.8575 3.0936 + -9.6730 0.8646 -8.9191 + 0.9781 -1.0631 -4.3574 +Paramagnetic contribution to J (Hz): + 2.7674 1.7818 -2.1316 + 8.0300 0.2122 7.8736 + -0.0620 0.4684 3.9198 +Fermi-contact contribution to J (Hz): + -11.8307 0.0000 0.0000 + 0.0000 -11.8307 0.0000 + 0.0000 0.0000 -11.8307 +Spin-dipolar contribution to J (Hz): + 0.1488 0.2272 0.6123 + -0.3793 0.6204 -0.2234 + 0.2268 0.7347 0.4471 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.0184 0.9861 -2.9249 + 0.9861 -1.3893 -1.4883 + -2.9249 -1.4883 -0.6288 + +Total spin-spin coupling tensor J (Hz): + -9.7767 0.1377 -1.3506 + -1.0363 -11.5228 -2.7573 + -1.7820 -1.3484 -12.4499 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -6.058 7.697 -8.012 iso= -2.124 + J[16,17](PSO) 4.790 -5.252 7.362 iso= 2.300 + J[16,17](FC) -11.831 -11.831 -11.831 iso= -11.831 + J[16,17](SD) -0.195 0.546 0.864 iso= 0.405 + J[16,17](SD/FC) 4.367 -1.418 -2.948 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) -8.927 -10.257 -14.565 iso= -11.250 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6940 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4912 0.5142 0.6358 + 2.7919 -0.2801 1.3416 + 0.2707 0.1330 -1.8595 +Paramagnetic contribution to J (Hz): + 1.4844 -0.4024 -0.6270 + -2.6957 0.3224 -1.3162 + -0.2567 -0.0958 1.7948 +Fermi-contact contribution to J (Hz): + -0.0046 0.0000 0.0000 + 0.0000 -0.0046 0.0000 + 0.0000 0.0000 -0.0046 +Spin-dipolar contribution to J (Hz): + 0.0030 -0.0110 -0.0036 + 0.0040 0.0087 -0.0016 + 0.0004 -0.0012 0.0031 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0627 -0.0463 -0.0408 + -0.0463 0.0106 0.0179 + -0.0408 0.0179 0.0521 + +Total spin-spin coupling tensor J (Hz): + -0.0711 0.0544 -0.0356 + 0.0539 0.0570 0.0418 + -0.0264 0.0540 -0.0141 + + Diagonalized JT*J matrix: + + J[16,20](DSO) -2.095 0.972 -2.508 iso= -1.210 + J[16,20](PSO) 2.043 -0.861 2.420 iso= 1.201 + J[16,20](FC) -0.005 -0.005 -0.005 iso= -0.005 + J[16,20](SD) 0.004 0.004 0.006 iso= 0.005 + J[16,20](SD/FC) 0.048 -0.024 -0.024 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) -0.004 0.087 -0.111 iso= -0.009 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8843 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8659 1.1201 0.0215 + -1.0823 -0.8016 0.0290 + 0.6563 0.0850 -0.2361 +Paramagnetic contribution to J (Hz): + -0.7477 -1.1167 -0.0137 + 1.0675 0.7572 -0.0274 + -0.6560 -0.0800 0.1984 +Fermi-contact contribution to J (Hz): + -0.0024 0.0000 0.0000 + 0.0000 -0.0024 0.0000 + 0.0000 0.0000 -0.0024 +Spin-dipolar contribution to J (Hz): + 0.0106 -0.0003 0.0028 + -0.0005 0.0035 -0.0015 + -0.0037 0.0016 0.0051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0651 0.0026 0.0201 + 0.0026 -0.0397 0.0007 + 0.0201 0.0007 -0.0254 + +Total spin-spin coupling tensor J (Hz): + 0.1916 0.0056 0.0307 + -0.0127 -0.0830 0.0008 + 0.0168 0.0072 -0.0604 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -0.314 -0.793 0.935 iso= -0.057 + J[17,18](PSO) 0.280 0.748 -0.820 iso= 0.069 + J[17,18](FC) -0.002 -0.002 -0.002 iso= -0.002 + J[17,18](SD) 0.005 0.004 0.010 iso= 0.006 + J[17,18](SD/FC) -0.030 -0.039 0.069 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) -0.061 -0.083 0.191 iso= 0.016 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7888 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.0569 0.0049 0.3031 + -0.4023 -7.3270 1.4893 + -3.7677 -8.2494 7.2872 +Paramagnetic contribution to J (Hz): + 4.8650 0.3350 -0.6945 + 0.6660 6.6435 -1.8305 + 3.3175 7.2806 -4.8957 +Fermi-contact contribution to J (Hz): + -14.7126 0.0000 0.0000 + 0.0000 -14.7126 0.0000 + 0.0000 0.0000 -14.7126 +Spin-dipolar contribution to J (Hz): + 0.0411 0.4470 0.2707 + 0.4610 0.6811 0.4473 + -0.2521 -0.3306 0.6992 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.3332 -3.0810 -0.2092 + -3.0810 -0.8049 -0.2900 + -0.2092 -0.2900 -1.5279 + +Total spin-spin coupling tensor J (Hz): + -13.5302 -2.2941 -0.3299 + -2.3563 -15.5198 -0.1839 + -0.9116 -1.5893 -13.1499 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -6.265 8.219 -8.050 iso= -2.032 + J[18,19](PSO) 4.951 -5.636 7.298 iso= 2.204 + J[18,19](FC) -14.713 -14.713 -14.713 iso= -14.713 + J[18,19](SD) -0.182 0.685 0.917 iso= 0.474 + J[18,19](SD/FC) 4.213 -1.429 -2.784 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) -11.995 -12.874 -17.331 iso= -14.067 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 9 H 14 H 15 H 16 H 17 H 18 H + 9 H 0.000 -0.208 0.000 0.000 0.000 -12.010 + 14 H -0.208 0.000 0.000 0.000 0.000 -0.815 + 15 H 0.000 0.000 0.000 -13.883 -11.334 0.000 + 16 H 0.000 0.000 -13.883 0.000 -11.250 0.000 + 17 H 0.000 0.000 -11.334 -11.250 0.000 0.016 + 18 H -12.010 -0.815 0.000 0.000 0.016 0.000 + 19 H -11.639 -1.129 0.000 0.000 0.000 -14.067 + 20 H 0.000 -0.005 -0.015 -0.009 0.000 0.000 + 19 H 20 H + 9 H -11.639 0.000 + 14 H -1.129 -0.005 + 15 H 0.000 -0.015 + 16 H 0.000 -0.009 + 17 H 0.000 0.000 + 18 H -14.067 0.000 + 19 H 0.000 0.000 + 20 H 0.000 0.000 + +NMR spin-spin coupling calculation done in 14.0 sec + +Maximum memory used throughout the entire PROP-calculation: 406.0 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_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 ... 2177.482 sec (= 36.291 min) +Startup calculation ... 35.784 sec (= 0.596 min) 1.6 % +SCF iterations ... 1417.887 sec (= 23.631 min) 65.1 % +Property integrals ... 15.696 sec (= 0.262 min) 0.7 % +SCF Response ... 692.518 sec (= 11.542 min) 31.8 % +Property calculations ... 15.597 sec (= 0.260 min) 0.7 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 36 minutes 18 seconds 36 msec diff --git a/Kaffee/paraxanthine/output b/Kaffee/paraxanthine/output new file mode 100644 index 0000000..b3f1a82 --- /dev/null +++ b/Kaffee/paraxanthine/output @@ -0,0 +1,79 @@ +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 21 + +Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 14, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 16, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 17, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 18, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 19, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 20, diagonalizing spin Hamiltonian of size 2 ... ... done. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.7700 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 9 4.50 9.00 + 14 7.70 1.00 + 15 3.98 9.00 + 20 7.82 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 188.1000 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 161.41 1.00 + 3 167.17 1.00 + 4 121.81 1.00 + 5 160.18 1.00 + 7 151.09 1.00 + 12 45.17 1.00 + 13 36.96 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 7, ref value 112.6492 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 42.43 2.00 + 2 0.00 2.00 + 6 39.97 2.00 + 8 118.36 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value -5.7708 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 0.00 5.00 + 11 41.28 5.00 + +----------------------------------------------------- +Total time ... 0.125 sec (= 0.002 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +