From 3a3f1777b11000248165d5217196e76cfbb83d05 Mon Sep 17 00:00:00 2001 From: kilian Date: Mon, 4 May 2026 11:11:57 +0200 Subject: [PATCH] Dateien nach "Kaffee/1-methylxanthine" hochladen --- Kaffee/1-methylxanthine/orca.inp | 2 + Kaffee/1-methylxanthine/orca_nmr.out | 2738 ++++++++ Kaffee/1-methylxanthine/orca_opt.out | 8787 +++++++++++++++++++++++++ Kaffee/1-methylxanthine/orca_sscc.out | 2431 +++++++ Kaffee/1-methylxanthine/output | 77 + 5 files changed, 14035 insertions(+) create mode 100644 Kaffee/1-methylxanthine/orca.inp create mode 100644 Kaffee/1-methylxanthine/orca_nmr.out create mode 100644 Kaffee/1-methylxanthine/orca_opt.out create mode 100644 Kaffee/1-methylxanthine/orca_sscc.out create mode 100644 Kaffee/1-methylxanthine/output diff --git a/Kaffee/1-methylxanthine/orca.inp b/Kaffee/1-methylxanthine/orca.inp new file mode 100644 index 0000000..a010366 --- /dev/null +++ b/Kaffee/1-methylxanthine/orca.inp @@ -0,0 +1,2 @@ +!PBE D4 DEF2-SVP OPT +* xyzfile 0 1 orca.xyz diff --git a/Kaffee/1-methylxanthine/orca_nmr.out b/Kaffee/1-methylxanthine/orca_nmr.out new file mode 100644 index 0000000..90be0e5 --- /dev/null +++ b/Kaffee/1-methylxanthine/orca_nmr.out @@ -0,0 +1,2738 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Mon Apr 20 10:29:45 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 9000 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/1-methylxanthine + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.529724 0.643632 -0.265852 + C 1.699643 -0.754039 -0.440578 + N 0.536794 -1.514182 -0.307519 + C 0.320140 1.339146 0.024482 + C -0.792607 0.428692 0.133124 + C -0.683245 -0.949243 -0.029665 + N -2.132031 0.640651 0.396089 + C -2.733905 -0.585532 0.378040 + N -1.880869 -1.579441 0.121067 + H -3.808961 -0.711549 0.559150 + O 2.780461 -1.271040 -0.689946 + O 0.291372 2.561178 0.154529 + H -2.556850 1.553173 0.567286 + C 2.720749 1.479385 -0.393351 + H 3.575774 0.816768 -0.607859 + H 2.583466 2.215869 -1.209081 + H 2.890024 2.045227 0.543429 + H 0.637331 -2.522532 -0.434301 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.890759 1.216288 -0.502387 + 1 C 6.0000 0 12.011 3.211860 -1.424927 -0.832572 + 2 N 7.0000 0 14.007 1.014394 -2.861389 -0.581127 + 3 C 6.0000 0 12.011 0.604977 2.530619 0.046264 + 4 C 6.0000 0 12.011 -1.497810 0.810110 0.251568 + 5 C 6.0000 0 12.011 -1.291146 -1.793809 -0.056059 + 6 N 7.0000 0 14.007 -4.028955 1.210655 0.748500 + 7 C 6.0000 0 12.011 -5.166332 -1.106495 0.714392 + 8 N 7.0000 0 14.007 -3.554327 -2.984711 0.228783 + 9 H 1.0000 0 1.008 -7.197893 -1.344633 1.056640 + 10 O 8.0000 0 15.999 5.254310 -2.401918 -1.303809 + 11 O 8.0000 0 15.999 0.550613 4.839925 0.292017 + 12 H 1.0000 0 1.008 -4.831746 2.935072 1.072015 + 13 C 6.0000 0 12.011 5.141470 2.795632 -0.743326 + 14 H 1.0000 0 1.008 6.757234 1.543468 -1.148687 + 15 H 1.0000 0 1.008 4.882043 4.187386 -2.284832 + 16 H 1.0000 0 1.008 5.461354 3.864919 1.026932 + 17 H 1.0000 0 1.008 1.204381 -4.766895 -0.820710 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418762089245 0.00000000 0.00000000 + N 2 1 0 1.395614515090 115.15295583 0.00000000 + C 1 2 3 1.425176132556 127.40908151 359.94867259 + C 4 1 2 1.441851398823 111.23500747 0.05357747 + C 3 2 1 1.372899880020 122.38557397 0.09562487 + N 5 4 1 1.381352185607 131.74192615 180.08063064 + C 7 5 4 1.366053742635 106.67679737 179.88627600 + N 8 7 5 1.334751152952 112.91454167 359.95612643 + H 8 7 5 1.097463675720 122.17354638 179.96534522 + O 2 1 3 1.223781836174 123.16492199 180.01268988 + O 4 1 2 1.229268900224 121.77337019 180.05713825 + H 7 5 4 1.021017137983 124.92493365 359.84202740 + C 1 2 3 1.460575099964 117.08349301 179.87502145 + H 14 1 2 1.102788611375 107.78268154 359.60915106 + H 14 1 2 1.107551686038 110.10341768 120.37115764 + H 14 1 2 1.107424021317 110.07039616 238.81830521 + H 3 2 1 1.021249766900 116.35448821 179.70993836 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.681071797862 0.00000000 0.00000000 + N 2 1 0 2.637329222046 115.15295583 0.00000000 + C 1 2 3 2.693192583132 127.40908151 359.94867259 + C 4 1 2 2.724704269587 111.23500747 0.05357747 + C 3 2 1 2.594404782531 122.38557397 0.09562487 + N 5 4 1 2.610377325291 131.74192615 180.08063064 + C 7 5 4 2.581467457798 106.67679737 179.88627600 + N 8 7 5 2.522314136014 112.91454167 359.95612643 + H 8 7 5 2.073905789037 122.17354638 179.96534522 + O 2 1 3 2.312612518036 123.16492199 180.01268988 + O 4 1 2 2.322981566369 121.77337019 180.05713825 + H 7 5 4 1.929442768827 124.92493365 359.84202740 + C 1 2 3 2.760086936957 117.08349301 179.87502145 + H 14 1 2 2.083968459106 107.78268154 359.60915106 + H 14 1 2 2.092969365774 110.10341768 120.37115764 + H 14 1 2 2.092728114414 110.07039616 238.81830521 + H 3 2 1 1.929882373772 116.35448821 179.70993836 + +--------------------- +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 12H basis set group => 3 +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 +--------------------------------- +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 12H basis set group => 3 +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 +--------------------------------- +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 12H basis set group => 3 +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 +---------------------------------- +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 12H basis set group => 3 +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 +--------------------------------- +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 12H basis set group => 3 +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 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 1062 +Number of shells ... 306 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 4788 + # of shells in Aux-J ... 1068 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4788 + # of shells in Aux-JK ... 1068 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4788 + # of shells in Aux-C ... 1068 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 306 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 46971 +Shell pairs after pre-screening ... 35857 +Total number of primitive shell pairs ... 118941 +Primitive shell pairs kept ... 65747 + la=0 lb=0: 2976 shell pairs + la=1 lb=0: 7882 shell pairs + la=1 lb=1: 5245 shell pairs + la=2 lb=0: 4052 shell pairs + la=2 lb=1: 5350 shell pairs + la=2 lb=2: 1412 shell pairs + la=3 lb=0: 1976 shell pairs + la=3 lb=1: 2565 shell pairs + la=3 lb=2: 1334 shell pairs + la=3 lb=3: 335 shell pairs + la=4 lb=0: 806 shell pairs + la=4 lb=1: 1048 shell pairs + la=4 lb=2: 550 shell pairs + la=4 lb=3: 264 shell pairs + la=4 lb=4: 62 shell pairs + +Checking whether 4 symmetric matrices of dimension 1062 fit in memory +:Max Core in MB = 4096.00 + MB in use = 53.88 + MB left = 4042.12 + MB needed = 17.23 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.8 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.3 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.915874133119 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.221e-05 +Time for diagonalization ... 0.541 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.157 sec +Total time needed ... 0.717 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 ... 95903 +Total number of batches ... 1510 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5328 +Grids setup in 1.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 14.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 366.4 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... TPSS + Correlation Functional Correlation .... TPSS + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 5.000000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 4788 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 1062 + Nuclear Repulsion ENuc .... 698.9158741331 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 4.0 sec) +Making the grid ... done ( 0.5 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 3.6 sec) + promolecular density results + # of electrons = 85.998763494 + EX = -74.970887385 + EC = -2.928808240 + EX+EC = -77.899695625 +Transforming the Hamiltonian ... done ( 0.2 sec) +Diagonalizing the Hamiltonian ... done ( 0.4 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 9.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 9.9 sec +Maximum memory used throughout the entire GUESS-calculation: 220.2 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -601.7911077154360555 0.00e+00 4.62e-04 4.90e-02 2.98e-01 0.700 62.4 + 2 -601.9604653701692314 -1.69e-01 3.06e-04 3.81e-02 8.28e-02 0.700 58.4 + ***Turning on AO-DIIS*** + 3 -602.0063576472441582 -4.59e-02 1.93e-04 2.05e-02 3.64e-02 0.700 58.0 + 4 -602.0413871852517786 -3.50e-02 4.37e-04 4.89e-02 2.17e-02 0.000 54.8 + 5 -602.1228283320679111 -8.14e-02 6.79e-05 4.88e-03 9.40e-03 0.000 55.2 + 6 -602.1236494909703652 -8.21e-04 3.48e-05 2.40e-03 3.39e-03 0.000 50.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -602.1237236814654352 -7.42e-05 1.78e-05 1.61e-03 1.92e-03 48.6 + *** Restarting incremental Fock matrix formation *** + 8 -602.1237394904499070 -1.58e-05 1.44e-05 9.37e-04 1.45e-04 59.2 + 9 -602.1237395933708285 -1.03e-07 4.41e-06 3.20e-04 2.02e-04 45.4 + 10 -602.1237413559879315 -1.76e-06 4.80e-06 2.99e-04 9.48e-05 43.6 + 11 -602.1237406713689779 6.85e-07 1.14e-06 8.98e-05 1.76e-04 44.9 + 12 -602.1237417419881695 -1.07e-06 2.42e-06 1.55e-04 5.79e-05 43.0 + 13 -602.1237419221611162 -1.80e-07 5.78e-07 3.51e-05 8.94e-05 42.8 + 14 -602.1237417936993097 1.28e-07 1.13e-06 9.01e-05 2.04e-05 42.3 + 15 -602.1237414277823063 3.66e-07 5.02e-07 3.28e-05 3.51e-05 41.0 + 16 -602.1237418631269520 -4.35e-07 4.37e-07 4.08e-05 9.02e-06 40.7 + 17 -602.1237420641602966 -2.01e-07 2.29e-07 2.13e-05 1.42e-05 39.1 + 18 -602.1237416222897991 4.42e-07 3.44e-07 4.79e-05 1.36e-06 39.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -602.12374172012801 Eh -16384.61999 eV + +Components: +Nuclear Repulsion : 698.91587413311936 Eh 19018.46782 eV +Electronic Energy : -1301.03961585324737 Eh -35403.08781 eV +One Electron Energy: -2205.11331097437142 Eh -60004.18375 eV +Two Electron Energy: 904.07369512112405 Eh 24601.09594 eV + +Virial components: +Potential Energy : -1201.68465675954758 Eh -32699.50192 eV +Kinetic Energy : 599.56091503941946 Eh 16314.88193 eV +Virial Ratio : 2.00427450591995 + +DFT components: +N(Alpha) : 43.000031853564 electrons +N(Beta) : 43.000031853564 electrons +N(Total) : 86.000063707129 electrons +E(X) : -76.887523987661 Eh +E(C) : -2.942296493481 Eh +E(XC) : -79.829820481142 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.4187e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.7896e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.4408e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9224e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3623e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.7431e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.868366 -513.4343 + 1 2.0000 -18.865287 -513.3506 + 2 2.0000 -14.191840 -386.1796 + 3 2.0000 -14.170169 -385.5899 + 4 2.0000 -14.164863 -385.4455 + 5 2.0000 -14.120203 -384.2303 + 6 2.0000 -10.134304 -275.7684 + 7 2.0000 -10.109085 -275.0822 + 8 2.0000 -10.082967 -274.3715 + 9 2.0000 -10.079091 -274.2660 + 10 2.0000 -10.043649 -273.3016 + 11 2.0000 -10.026731 -272.8412 + 12 2.0000 -1.007625 -27.4189 + 13 2.0000 -0.983934 -26.7742 + 14 2.0000 -0.975092 -26.5336 + 15 2.0000 -0.909172 -24.7398 + 16 2.0000 -0.875804 -23.8318 + 17 2.0000 -0.840541 -22.8723 + 18 2.0000 -0.732486 -19.9319 + 19 2.0000 -0.675064 -18.3694 + 20 2.0000 -0.620660 -16.8890 + 21 2.0000 -0.608955 -16.5705 + 22 2.0000 -0.595831 -16.2134 + 23 2.0000 -0.564423 -15.3587 + 24 2.0000 -0.527976 -14.3670 + 25 2.0000 -0.482016 -13.1163 + 26 2.0000 -0.457730 -12.4555 + 27 2.0000 -0.451096 -12.2750 + 28 2.0000 -0.428786 -11.6679 + 29 2.0000 -0.421776 -11.4771 + 30 2.0000 -0.416732 -11.3398 + 31 2.0000 -0.395168 -10.7531 + 32 2.0000 -0.387601 -10.5472 + 33 2.0000 -0.386241 -10.5102 + 34 2.0000 -0.358314 -9.7502 + 35 2.0000 -0.355568 -9.6755 + 36 2.0000 -0.318581 -8.6690 + 37 2.0000 -0.280635 -7.6365 + 38 2.0000 -0.271810 -7.3963 + 39 2.0000 -0.258495 -7.0340 + 40 2.0000 -0.247748 -6.7416 + 41 2.0000 -0.232386 -6.3235 + 42 2.0000 -0.211979 -5.7682 + 43 0.0000 -0.075540 -2.0555 + 44 0.0000 -0.024727 -0.6729 + 45 0.0000 -0.022235 -0.6050 + 46 0.0000 -0.017216 -0.4685 + 47 0.0000 -0.004501 -0.1225 + 48 0.0000 0.007991 0.2174 + 49 0.0000 0.018884 0.5139 + 50 0.0000 0.034156 0.9294 + 51 0.0000 0.034953 0.9511 + 52 0.0000 0.052263 1.4222 + 53 0.0000 0.054506 1.4832 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.261547 + 1 C : 0.585452 + 2 N : -0.355450 + 3 C : 0.471532 + 4 C : -0.025106 + 5 C : 0.289285 + 6 N : -0.249017 + 7 C : 0.164159 + 8 N : -0.405141 + 9 H : 0.122395 + 10 O : -0.483072 + 11 O : -0.477510 + 12 H : 0.251347 + 13 C : -0.253167 + 14 H : 0.122459 + 15 H : 0.137326 + 16 H : 0.137687 + 17 H : 0.228369 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.548344 s : 3.548344 + pz : 1.497464 p : 3.593270 + px : 1.081715 + py : 1.014091 + dz2 : 0.009186 d : 0.111834 + dxz : 0.018855 + dyz : 0.019583 + dx2y2 : 0.026960 + dxy : 0.037251 + f0 : 0.001153 f : 0.007519 + f+1 : 0.000805 + f-1 : 0.000842 + f+2 : 0.000612 + f-2 : 0.000857 + f+3 : 0.001823 + f-3 : 0.001426 + g0 : 0.000027 g : 0.000580 + g+1 : 0.000032 + g-1 : 0.000037 + g+2 : 0.000041 + g-2 : 0.000037 + g+3 : 0.000015 + g-3 : 0.000091 + g+4 : 0.000153 + g-4 : 0.000146 + + 1 C s : 3.032361 s : 3.032361 + pz : 0.818765 p : 2.179373 + px : 0.670351 + py : 0.690257 + dz2 : 0.016946 d : 0.186066 + dxz : 0.054309 + dyz : 0.036764 + dx2y2 : 0.037434 + dxy : 0.040614 + f0 : 0.001888 f : 0.015241 + f+1 : 0.001166 + f-1 : 0.000855 + f+2 : 0.002168 + f-2 : 0.002422 + f+3 : 0.005431 + f-3 : 0.001311 + g0 : 0.000093 g : 0.001506 + g+1 : 0.000132 + g-1 : 0.000099 + g+2 : 0.000102 + g-2 : 0.000110 + g+3 : 0.000064 + g-3 : 0.000207 + g+4 : 0.000381 + g-4 : 0.000319 + + 2 N s : 3.477431 s : 3.477431 + pz : 1.545649 p : 3.780557 + px : 1.062102 + py : 1.172806 + dz2 : 0.007972 d : 0.090227 + dxz : 0.020847 + dyz : 0.007321 + dx2y2 : 0.038548 + dxy : 0.015539 + f0 : 0.001097 f : 0.006633 + f+1 : 0.001121 + f-1 : 0.000877 + f+2 : 0.000407 + f-2 : 0.000801 + f+3 : 0.001196 + f-3 : 0.001134 + g0 : 0.000026 g : 0.000602 + g+1 : 0.000044 + g-1 : 0.000019 + g+2 : 0.000038 + g-2 : 0.000047 + g+3 : 0.000017 + g-3 : 0.000088 + g+4 : 0.000167 + g-4 : 0.000156 + + 3 C s : 3.107799 s : 3.107799 + pz : 0.810882 p : 2.233916 + px : 0.716383 + py : 0.706652 + dz2 : 0.013854 d : 0.171989 + dxz : 0.023225 + dyz : 0.052287 + dx2y2 : 0.038150 + dxy : 0.044472 + f0 : 0.001678 f : 0.013421 + f+1 : 0.000887 + f-1 : 0.001020 + f+2 : 0.002059 + f-2 : 0.001526 + f+3 : 0.004552 + f-3 : 0.001699 + g0 : 0.000063 g : 0.001343 + g+1 : 0.000051 + g-1 : 0.000159 + g+2 : 0.000086 + g-2 : 0.000093 + g+3 : 0.000033 + g-3 : 0.000197 + g+4 : 0.000291 + g-4 : 0.000370 + + 4 C s : 3.295546 s : 3.295546 + pz : 1.088117 p : 2.639276 + px : 0.688141 + py : 0.863018 + dz2 : 0.008560 d : 0.075790 + dxz : 0.037789 + dyz : 0.020522 + dx2y2 : 0.000254 + dxy : 0.008665 + f0 : 0.002088 f : 0.013669 + f+1 : 0.001460 + f-1 : 0.001057 + f+2 : 0.001886 + f-2 : 0.000939 + f+3 : 0.002879 + f-3 : 0.003359 + g0 : 0.000051 g : 0.000824 + g+1 : 0.000066 + g-1 : 0.000050 + g+2 : 0.000074 + g-2 : 0.000036 + g+3 : 0.000065 + g-3 : 0.000099 + g+4 : 0.000186 + g-4 : 0.000198 + + 5 C s : 3.119139 s : 3.119139 + pz : 0.927407 p : 2.465438 + px : 0.709936 + py : 0.828094 + dz2 : 0.008471 d : 0.110676 + dxz : 0.040758 + dyz : 0.027508 + dx2y2 : -0.001500 + dxy : 0.035439 + f0 : 0.002079 f : 0.014442 + f+1 : 0.001271 + f-1 : 0.001016 + f+2 : 0.002058 + f-2 : 0.001448 + f+3 : 0.005054 + f-3 : 0.001517 + g0 : 0.000064 g : 0.001021 + g+1 : 0.000096 + g-1 : 0.000066 + g+2 : 0.000080 + g-2 : 0.000059 + g+3 : 0.000032 + g-3 : 0.000153 + g+4 : 0.000263 + g-4 : 0.000208 + + 6 N s : 3.435941 s : 3.435941 + pz : 1.461675 p : 3.718037 + px : 1.113336 + py : 1.143026 + dz2 : 0.007187 d : 0.086424 + dxz : 0.026197 + dyz : 0.010419 + dx2y2 : 0.023001 + dxy : 0.019621 + f0 : 0.001143 f : 0.007955 + f+1 : 0.001065 + f-1 : 0.001049 + f+2 : 0.001003 + f-2 : 0.000638 + f+3 : 0.001288 + f-3 : 0.001769 + g0 : 0.000029 g : 0.000660 + g+1 : 0.000044 + g-1 : 0.000041 + g+2 : 0.000050 + g-2 : 0.000039 + g+3 : 0.000090 + g-3 : 0.000016 + g+4 : 0.000152 + g-4 : 0.000200 + + 7 C s : 3.095692 s : 3.095692 + pz : 0.932835 p : 2.602315 + px : 0.962146 + py : 0.707334 + dz2 : 0.006156 d : 0.126088 + dxz : 0.014481 + dyz : 0.038346 + dx2y2 : 0.054244 + dxy : 0.012862 + f0 : 0.001683 f : 0.010869 + f+1 : 0.001238 + f-1 : 0.000421 + f+2 : 0.000756 + f-2 : 0.002098 + f+3 : 0.001354 + f-3 : 0.003320 + g0 : 0.000041 g : 0.000877 + g+1 : 0.000049 + g-1 : 0.000097 + g+2 : 0.000046 + g-2 : 0.000074 + g+3 : 0.000114 + g-3 : 0.000038 + g+4 : 0.000205 + g-4 : 0.000212 + + 8 N s : 3.632058 s : 3.632058 + pz : 1.203444 p : 3.693920 + px : 1.041411 + py : 1.449066 + dz2 : 0.009068 d : 0.070672 + dxz : 0.014572 + dyz : 0.014105 + dx2y2 : 0.011708 + dxy : 0.021219 + f0 : 0.000985 f : 0.007919 + f+1 : 0.000980 + f-1 : 0.000698 + f+2 : 0.000370 + f-2 : 0.001318 + f+3 : 0.001704 + f-3 : 0.001864 + g0 : 0.000040 g : 0.000572 + g+1 : 0.000040 + g-1 : 0.000050 + g+2 : 0.000019 + g-2 : 0.000072 + g+3 : 0.000043 + g-3 : 0.000061 + g+4 : 0.000121 + g-4 : 0.000126 + + 9 H s : 0.831464 s : 0.831464 + pz : 0.016041 p : 0.041638 + px : 0.019173 + py : 0.006424 + dz2 : 0.000599 d : 0.004425 + dxz : 0.001203 + dyz : 0.000091 + dx2y2 : 0.001328 + dxy : 0.001205 + f0 : 0.000004 f : 0.000078 + f+1 : 0.000024 + f-1 : 0.000000 + f+2 : 0.000005 + f-2 : 0.000000 + f+3 : 0.000044 + f-3 : 0.000000 + + 10 O s : 3.773140 s : 3.773140 + pz : 1.480071 p : 4.660407 + px : 1.465580 + py : 1.714756 + dz2 : 0.005969 d : 0.044739 + dxz : 0.012099 + dyz : 0.003510 + dx2y2 : 0.010574 + dxy : 0.012587 + f0 : 0.000439 f : 0.004410 + f+1 : 0.000672 + f-1 : 0.000190 + f+2 : 0.000412 + f-2 : 0.000571 + f+3 : 0.000841 + f-3 : 0.001284 + g0 : 0.000031 g : 0.000376 + g+1 : 0.000050 + g-1 : 0.000013 + g+2 : 0.000026 + g-2 : 0.000037 + g+3 : 0.000015 + g-3 : 0.000058 + g+4 : 0.000058 + g-4 : 0.000088 + + 11 O s : 3.787203 s : 3.787203 + pz : 1.460902 p : 4.641448 + px : 1.794788 + py : 1.385757 + dz2 : 0.005545 d : 0.044223 + dxz : 0.000589 + dyz : 0.014510 + dx2y2 : 0.014980 + dxy : 0.008600 + f0 : 0.000404 f : 0.004273 + f+1 : 0.000049 + f-1 : 0.000768 + f+2 : 0.000799 + f-2 : 0.000049 + f+3 : 0.000879 + f-3 : 0.001326 + g0 : 0.000027 g : 0.000363 + g+1 : 0.000001 + g-1 : 0.000061 + g+2 : 0.000056 + g-2 : 0.000008 + g+3 : 0.000004 + g-3 : 0.000051 + g+4 : 0.000094 + g-4 : 0.000061 + + 12 H s : 0.683025 s : 0.683025 + pz : 0.025712 p : 0.059821 + px : 0.014055 + py : 0.020054 + dz2 : 0.000598 d : 0.005655 + dxz : 0.000438 + dyz : 0.001884 + dx2y2 : 0.001446 + dxy : 0.001288 + f0 : 0.000016 f : 0.000152 + f+1 : 0.000008 + f-1 : 0.000039 + f+2 : 0.000009 + f-2 : 0.000012 + f+3 : 0.000069 + f-3 : -0.000001 + + 13 C s : 3.244555 s : 3.244555 + pz : 1.064526 p : 2.901822 + px : 0.872398 + py : 0.964898 + dz2 : 0.013934 d : 0.099965 + dxz : 0.015909 + dyz : 0.032282 + dx2y2 : 0.011676 + dxy : 0.026164 + f0 : 0.000829 f : 0.006336 + f+1 : 0.000801 + f-1 : 0.000507 + f+2 : 0.000844 + f-2 : 0.001122 + f+3 : 0.001456 + f-3 : 0.000777 + g0 : 0.000041 g : 0.000489 + g+1 : 0.000036 + g-1 : 0.000074 + g+2 : 0.000040 + g-2 : 0.000071 + g+3 : 0.000015 + g-3 : 0.000057 + g+4 : 0.000078 + g-4 : 0.000078 + + 14 H s : 0.824237 s : 0.824237 + pz : 0.015369 p : 0.047422 + px : 0.013985 + py : 0.018068 + dz2 : 0.000602 d : 0.005787 + dxz : 0.001035 + dyz : 0.000910 + dx2y2 : 0.001716 + dxy : 0.001523 + f0 : 0.000007 f : 0.000095 + f+1 : 0.000013 + f-1 : 0.000010 + f+2 : 0.000001 + f-2 : 0.000012 + f+3 : 0.000010 + f-3 : 0.000041 + + 15 H s : 0.819698 s : 0.819698 + pz : 0.014323 p : 0.037895 + px : 0.011393 + py : 0.012178 + dz2 : 0.001570 d : 0.004991 + dxz : 0.000706 + dyz : 0.001123 + dx2y2 : 0.000592 + dxy : 0.001000 + f0 : 0.000003 f : 0.000090 + f+1 : 0.000001 + f-1 : 0.000042 + f+2 : 0.000032 + f-2 : 0.000005 + f+3 : 0.000003 + f-3 : 0.000004 + + 16 H s : 0.819368 s : 0.819368 + pz : 0.012377 p : 0.037867 + px : 0.012969 + py : 0.012521 + dz2 : 0.001489 d : 0.004988 + dxz : 0.001065 + dyz : 0.001254 + dx2y2 : 0.000398 + dxy : 0.000783 + f0 : 0.000005 f : 0.000090 + f+1 : 0.000004 + f-1 : 0.000056 + f+2 : 0.000013 + f-2 : 0.000008 + f+3 : 0.000002 + f-3 : 0.000001 + + 17 H s : 0.701489 s : 0.701489 + pz : 0.026202 p : 0.063640 + px : 0.012291 + py : 0.025147 + dz2 : 0.000571 d : 0.006340 + dxz : 0.000144 + dyz : 0.002553 + dx2y2 : 0.001289 + dxy : 0.001783 + f0 : 0.000014 f : 0.000163 + f+1 : 0.000001 + f-1 : 0.000052 + f+2 : 0.000019 + f-2 : 0.000001 + f+3 : 0.000007 + f-3 : 0.000069 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.226860 + 1 C : -0.566100 + 2 N : 0.442413 + 3 C : -0.509113 + 4 C : -0.126753 + 5 C : -0.289010 + 6 N : 0.443478 + 7 C : -0.080825 + 8 N : 0.230864 + 9 H : -0.065504 + 10 O : 0.246535 + 11 O : 0.238960 + 12 H : -0.120554 + 13 C : 0.213721 + 14 H : -0.065973 + 15 H : -0.047463 + 16 H : -0.047660 + 17 H : -0.123874 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.724184 s : 2.724184 + pz : 1.230696 p : 3.457576 + px : 1.112253 + py : 1.114626 + dz2 : 0.051434 d : 0.543037 + dxz : 0.078130 + dyz : 0.082010 + dx2y2 : 0.174280 + dxy : 0.157183 + f0 : 0.004102 f : 0.045659 + f+1 : 0.003184 + f-1 : 0.003703 + f+2 : 0.004593 + f-2 : 0.006768 + f+3 : 0.016530 + f-3 : 0.006779 + g0 : 0.000159 g : 0.002684 + g+1 : 0.000248 + g-1 : 0.000303 + g+2 : 0.000262 + g-2 : 0.000285 + g+3 : 0.000163 + g-3 : 0.000272 + g+4 : 0.000498 + g-4 : 0.000492 + + 1 C s : 2.532159 s : 2.532159 + pz : 0.747102 p : 2.599687 + px : 0.962122 + py : 0.890464 + dz2 : 0.109758 d : 1.228090 + dxz : 0.216475 + dyz : 0.167059 + dx2y2 : 0.376406 + dxy : 0.358393 + f0 : 0.010404 f : 0.191507 + f+1 : 0.015156 + f-1 : 0.011062 + f+2 : 0.024809 + f-2 : 0.028053 + f+3 : 0.065494 + f-3 : 0.036528 + g0 : 0.001279 g : 0.014656 + g+1 : 0.001903 + g-1 : 0.001261 + g+2 : 0.001504 + g-2 : 0.001589 + g+3 : 0.000735 + g-3 : 0.001271 + g+4 : 0.002853 + g-4 : 0.002261 + + 2 N s : 2.669120 s : 2.669120 + pz : 1.212398 p : 3.417087 + px : 1.107098 + py : 1.097592 + dz2 : 0.042717 d : 0.429520 + dxz : 0.086487 + dyz : 0.026465 + dx2y2 : 0.151053 + dxy : 0.122798 + f0 : 0.003309 f : 0.039224 + f+1 : 0.004097 + f-1 : 0.003231 + f+2 : 0.003024 + f-2 : 0.006121 + f+3 : 0.012062 + f-3 : 0.007379 + g0 : 0.000195 g : 0.002635 + g+1 : 0.000317 + g-1 : 0.000180 + g+2 : 0.000363 + g-2 : 0.000294 + g+3 : 0.000120 + g-3 : 0.000315 + g+4 : 0.000553 + g-4 : 0.000297 + + 3 C s : 2.545938 s : 2.545938 + pz : 0.735932 p : 2.639435 + px : 0.894846 + py : 1.008657 + dz2 : 0.096879 d : 1.145261 + dxz : 0.115515 + dyz : 0.229997 + dx2y2 : 0.291477 + dxy : 0.411394 + f0 : 0.009297 f : 0.165392 + f+1 : 0.007938 + f-1 : 0.015796 + f+2 : 0.026047 + f-2 : 0.015683 + f+3 : 0.058816 + f-3 : 0.031815 + g0 : 0.000841 g : 0.013088 + g+1 : 0.000589 + g-1 : 0.002312 + g+2 : 0.001345 + g-2 : 0.001343 + g+3 : 0.000330 + g-3 : 0.001158 + g+4 : 0.002109 + g-4 : 0.003061 + + 4 C s : 2.525220 s : 2.525220 + pz : 0.879609 p : 2.748284 + px : 0.889489 + py : 0.979186 + dz2 : 0.078835 d : 0.744159 + dxz : 0.132364 + dyz : 0.092115 + dx2y2 : 0.230703 + dxy : 0.210142 + f0 : 0.007066 f : 0.103068 + f+1 : 0.010263 + f-1 : 0.005859 + f+2 : 0.019880 + f-2 : 0.007163 + f+3 : 0.029509 + f-3 : 0.023329 + g0 : 0.000463 g : 0.006021 + g+1 : 0.000729 + g-1 : 0.000426 + g+2 : 0.000776 + g-2 : 0.000398 + g+3 : 0.000532 + g-3 : 0.000367 + g+4 : 0.001064 + g-4 : 0.001265 + + 5 C s : 2.518746 s : 2.518746 + pz : 0.792853 p : 2.670279 + px : 0.912172 + py : 0.965254 + dz2 : 0.091803 d : 0.957291 + dxz : 0.177366 + dyz : 0.132064 + dx2y2 : 0.269678 + dxy : 0.286380 + f0 : 0.007770 f : 0.134550 + f+1 : 0.012660 + f-1 : 0.007426 + f+2 : 0.020587 + f-2 : 0.016602 + f+3 : 0.046452 + f-3 : 0.023053 + g0 : 0.000635 g : 0.008145 + g+1 : 0.001096 + g-1 : 0.000665 + g+2 : 0.000900 + g-2 : 0.000846 + g+3 : 0.000362 + g-3 : 0.000668 + g+4 : 0.001656 + g-4 : 0.001317 + + 6 N s : 2.667694 s : 2.667694 + pz : 1.153443 p : 3.360258 + px : 1.090744 + py : 1.116071 + dz2 : 0.041440 d : 0.478945 + dxz : 0.097740 + dyz : 0.047841 + dx2y2 : 0.139227 + dxy : 0.152696 + f0 : 0.002718 f : 0.046674 + f+1 : 0.003818 + f-1 : 0.003506 + f+2 : 0.008056 + f-2 : 0.005166 + f+3 : 0.007674 + f-3 : 0.015736 + g0 : 0.000162 g : 0.002952 + g+1 : 0.000339 + g-1 : 0.000324 + g+2 : 0.000412 + g-2 : 0.000286 + g+3 : 0.000204 + g-3 : 0.000165 + g+4 : 0.000546 + g-4 : 0.000514 + + 7 C s : 2.549552 s : 2.549552 + pz : 0.780569 p : 2.642915 + px : 0.966571 + py : 0.895776 + dz2 : 0.067473 d : 0.765729 + dxz : 0.053240 + dyz : 0.161751 + dx2y2 : 0.288389 + dxy : 0.194876 + f0 : 0.006786 f : 0.115404 + f+1 : 0.007498 + f-1 : 0.008951 + f+2 : 0.007139 + f-2 : 0.023134 + f+3 : 0.028504 + f-3 : 0.033392 + g0 : 0.000466 g : 0.007224 + g+1 : 0.000441 + g-1 : 0.001201 + g+2 : 0.000643 + g-2 : 0.000996 + g+3 : 0.000585 + g-3 : 0.000282 + g+4 : 0.001212 + g-4 : 0.001400 + + 8 N s : 2.880747 s : 2.880747 + pz : 1.045776 p : 3.480097 + px : 1.093168 + py : 1.341153 + dz2 : 0.037966 d : 0.358939 + dxz : 0.078296 + dyz : 0.028176 + dx2y2 : 0.100040 + dxy : 0.114460 + f0 : 0.002780 f : 0.046725 + f+1 : 0.003228 + f-1 : 0.003158 + f+2 : 0.002497 + f-2 : 0.009480 + f+3 : 0.013745 + f-3 : 0.011836 + g0 : 0.000202 g : 0.002629 + g+1 : 0.000334 + g-1 : 0.000141 + g+2 : 0.000135 + g-2 : 0.000300 + g+3 : 0.000216 + g-3 : 0.000210 + g+4 : 0.000544 + g-4 : 0.000548 + + 9 H s : 0.787825 s : 0.787825 + pz : 0.065172 p : 0.216240 + px : 0.111836 + py : 0.039232 + dz2 : 0.006183 d : 0.059774 + dxz : 0.019190 + dyz : 0.000928 + dx2y2 : 0.016850 + dxy : 0.016624 + f0 : 0.000183 f : 0.001666 + f+1 : 0.000258 + f-1 : 0.000026 + f+2 : 0.000338 + f-2 : 0.000061 + f+3 : 0.000390 + f-3 : 0.000411 + + 10 O s : 3.235404 s : 3.235404 + pz : 1.348913 p : 4.346232 + px : 1.472445 + py : 1.524875 + dz2 : 0.017892 d : 0.151038 + dxz : 0.032694 + dyz : 0.009008 + dx2y2 : 0.045732 + dxy : 0.045712 + f0 : 0.001661 f : 0.018923 + f+1 : 0.002507 + f-1 : 0.000776 + f+2 : 0.001756 + f-2 : 0.002311 + f+3 : 0.005379 + f-3 : 0.004533 + g0 : 0.000126 g : 0.001867 + g+1 : 0.000198 + g-1 : 0.000055 + g+2 : 0.000118 + g-2 : 0.000159 + g+3 : 0.000111 + g-3 : 0.000251 + g+4 : 0.000461 + g-4 : 0.000387 + + 11 O s : 3.240242 s : 3.240242 + pz : 1.324396 p : 4.349376 + px : 1.553567 + py : 1.471413 + dz2 : 0.016379 d : 0.150831 + dxz : 0.001513 + dyz : 0.036328 + dx2y2 : 0.047073 + dxy : 0.049537 + f0 : 0.001623 f : 0.018777 + f+1 : 0.000357 + f-1 : 0.002716 + f+2 : 0.003029 + f-2 : 0.000286 + f+3 : 0.006202 + f-3 : 0.004563 + g0 : 0.000099 g : 0.001815 + g+1 : 0.000006 + g-1 : 0.000247 + g+2 : 0.000209 + g-2 : 0.000067 + g+3 : 0.000043 + g-3 : 0.000214 + g+4 : 0.000386 + g-4 : 0.000544 + + 12 H s : 0.677361 s : 0.677361 + pz : 0.104823 p : 0.323778 + px : 0.078106 + py : 0.140849 + dz2 : 0.011241 d : 0.114339 + dxz : 0.007742 + dyz : 0.034568 + dx2y2 : 0.030492 + dxy : 0.030295 + f0 : 0.000622 f : 0.005077 + f+1 : 0.000205 + f-1 : 0.000678 + f+2 : 0.000570 + f-2 : 0.000707 + f+3 : 0.001021 + f-3 : 0.001274 + + 13 C s : 2.488090 s : 2.488090 + pz : 0.964741 p : 2.729035 + px : 0.850111 + py : 0.914184 + dz2 : 0.073959 d : 0.497391 + dxz : 0.065643 + dyz : 0.131936 + dx2y2 : 0.083970 + dxy : 0.141883 + f0 : 0.006903 f : 0.069234 + f+1 : 0.008715 + f-1 : 0.009094 + f+2 : 0.008017 + f-2 : 0.009658 + f+3 : 0.011899 + f-3 : 0.014948 + g0 : 0.000158 g : 0.002529 + g+1 : 0.000344 + g-1 : 0.000152 + g+2 : 0.000263 + g-2 : 0.000243 + g+3 : 0.000056 + g-3 : 0.000364 + g+4 : 0.000481 + g-4 : 0.000467 + + 14 H s : 0.741789 s : 0.741789 + pz : 0.068219 p : 0.257352 + px : 0.083585 + py : 0.105548 + dz2 : 0.006843 d : 0.065167 + dxz : 0.012801 + dyz : 0.010057 + dx2y2 : 0.019200 + dxy : 0.016265 + f0 : 0.000185 f : 0.001665 + f+1 : 0.000187 + f-1 : 0.000128 + f+2 : 0.000062 + f-2 : 0.000354 + f+3 : 0.000428 + f-3 : 0.000321 + + 15 H s : 0.754685 s : 0.754685 + pz : 0.092923 p : 0.228540 + px : 0.053576 + py : 0.082041 + dz2 : 0.020007 d : 0.062610 + dxz : 0.009242 + dyz : 0.015172 + dx2y2 : 0.007497 + dxy : 0.010692 + f0 : 0.000356 f : 0.001627 + f+1 : 0.000069 + f-1 : 0.000408 + f+2 : 0.000282 + f-2 : 0.000302 + f+3 : 0.000138 + f-3 : 0.000072 + + 16 H s : 0.754554 s : 0.754554 + pz : 0.102202 p : 0.228823 + px : 0.054151 + py : 0.072470 + dz2 : 0.019934 d : 0.062654 + dxz : 0.013578 + dyz : 0.016952 + dx2y2 : 0.005115 + dxy : 0.007075 + f0 : 0.000421 f : 0.001628 + f+1 : 0.000209 + f-1 : 0.000369 + f+2 : 0.000236 + f-2 : 0.000300 + f+3 : 0.000057 + f-3 : 0.000037 + + 17 H s : 0.671692 s : 0.671692 + pz : 0.106143 p : 0.327998 + px : 0.061371 + py : 0.160484 + dz2 : 0.010701 d : 0.118978 + dxz : 0.001073 + dyz : 0.044044 + dx2y2 : 0.030125 + dxy : 0.033036 + f0 : 0.000710 f : 0.005206 + f+1 : 0.000083 + f-1 : 0.000735 + f+2 : 0.001238 + f-2 : 0.000100 + f+3 : 0.001286 + f-3 : 0.001055 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 N 7.2615 7.0000 -0.2615 3.2295 3.2295 0.0000 + 1 C 5.4145 6.0000 0.5855 4.0385 4.0385 0.0000 + 2 N 7.3554 7.0000 -0.3554 3.1678 3.1678 0.0000 + 3 C 5.5285 6.0000 0.4715 3.9552 3.9552 -0.0000 + 4 C 6.0251 6.0000 -0.0251 3.5759 3.5759 -0.0000 + 5 C 5.7107 6.0000 0.2893 3.9078 3.9078 -0.0000 + 6 N 7.2490 7.0000 -0.2490 3.2651 3.2651 0.0000 + 7 C 5.8358 6.0000 0.1642 4.0251 4.0251 -0.0000 + 8 N 7.4051 7.0000 -0.4051 2.9847 2.9847 0.0000 + 9 H 0.8776 1.0000 0.1224 1.0188 1.0188 -0.0000 + 10 O 8.4831 8.0000 -0.4831 2.0838 2.0838 0.0000 + 11 O 8.4775 8.0000 -0.4775 2.0790 2.0790 -0.0000 + 12 H 0.7487 1.0000 0.2513 0.9889 0.9889 0.0000 + 13 C 6.2532 6.0000 -0.2532 3.9604 3.9604 -0.0000 + 14 H 0.8775 1.0000 0.1225 1.0179 1.0179 0.0000 + 15 H 0.8627 1.0000 0.1373 0.9922 0.9922 0.0000 + 16 H 0.8623 1.0000 0.1377 0.9922 0.9922 0.0000 + 17 H 0.7716 1.0000 0.2284 1.0301 1.0301 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0477 B( 0-N , 3-C ) : 1.0186 B( 0-N , 13-C ) : 1.0249 +B( 1-C , 2-N ) : 1.0882 B( 1-C , 10-O ) : 1.8807 B( 2-N , 5-C ) : 1.0649 +B( 2-N , 17-H ) : 0.9564 B( 3-C , 4-C ) : 1.0796 B( 3-C , 11-O ) : 1.8636 +B( 4-C , 5-C ) : 1.4110 B( 4-C , 6-N ) : 1.0192 B( 5-C , 8-N ) : 1.3351 +B( 6-N , 7-C ) : 1.2706 B( 6-N , 12-H ) : 0.9246 B( 7-C , 8-N ) : 1.5442 +B( 7-C , 9-H ) : 0.9911 B( 13-C , 14-H ) : 0.9756 B( 13-C , 15-H ) : 0.9544 +B( 13-C , 16-H ) : 0.9544 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 15 min 7 sec + +Total time .... 907.082 sec +Sum of individual times .... 870.740 sec ( 96.0%) + +SCF preparation .... 0.459 sec ( 0.1%) +Fock matrix formation .... 852.565 sec ( 94.0%) + Startup .... 0.096 sec ( 0.0% of F) + Split-RI-J .... 563.534 sec ( 66.1% of F) + XC integration .... 322.709 sec ( 37.9% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 23.321 sec ( 7.2% of XC) + Density eval. .... 127.876 sec ( 39.6% of XC) + XC-Functional eval. .... 2.350 sec ( 0.7% of XC) + XC-Potential eval. .... 166.731 sec ( 51.7% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.841 sec ( 0.1%) +Total Energy calculation .... 1.137 sec ( 0.1%) +Population analysis .... 0.427 sec ( 0.0%) +Orbital Transformation .... 1.585 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 7.883 sec ( 0.9%) +SOSCF solution .... 5.843 sec ( 0.6%) +Finished LeanSCF after 907.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 402.2 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 1062 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... YES +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... NO ( 0 nuclei) +Geometric perturbations ... NO ( 18 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.3595, 0.1164, -0.1579) +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 ( 0.8 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (342.0 sec) + DFT XC-terms ... done (418.4 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 43 NV=1019 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.4 sec) + Recalculating density on grid ... done ( 9.0 sec) + Calculating the xc-kernel ... done ( 0.3 sec) + Building VXC[dS/dB_ij] ... done ( 91.6 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (863.5 sec) + + +Property integrals calculated in 863.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 514.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -602.123741720128 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 1062 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... YES +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... 0.359494 0.116394 -0.157859 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 54 perturbations) +Nucleus-orbit perturbations ... NO ( 0 perturbations) +Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 3 +Total number of triplet perturbations ... 0 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1062 +Dimension of the CPSCF-problem ... 43817 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 1.3779e-01 ( 21.6 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.9487e-03 ( 21.2 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.6424e-05 ( 21.0 sec 3/ 3 done) + +CP-SCF equations solved in 63.7 sec +Response densities calculated in 0.2 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 276.8 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 1062 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.359494 0.116394 -0.157859 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... YES ( 18 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -602.1237417201280095 Eh +Basis : AO + X Y Z +Electronic contribution: -3.433509804 -2.697313546 0.341137725 +Nuclear contribution : 2.069527950 2.846171248 -0.079125447 + ----------------------------------------- +Total Dipole Moment : -1.363981854 0.148857702 0.262012277 + ----------------------------------------- +Magnitude (a.u.) : 1.396873490 +Magnitude (Debye) : 3.550570243 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.056897 0.029458 0.019481 +Rotational constants in MHz : 1705.716645 883.138058 584.037836 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.342405 0.386269 0.000177 +x,y,z [Debye]: 3.412123 0.981817 0.000449 + + + +Dipole moment calculation done in 0.3 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 34.8 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 331.102 1.013 -8.247 + -3.424 332.368 4.940 + -8.448 4.467 288.675 + +Paramagnetic contribution to the shielding tensor (ppm): + -289.130 -40.700 20.936 + -45.709 -297.107 -6.334 + 20.074 -7.483 -156.225 + +Total shielding tensor (ppm): + 41.972 -39.687 12.689 + -49.133 35.261 -1.395 + 11.626 -3.016 132.450 + + + Diagonalized sT*s matrix: + + sDSO 330.738 334.738 286.670 iso= 317.382 + sPSO -336.622 -254.032 -151.808 iso= -247.487 + --------------- --------------- --------------- + Total -5.884 80.706 134.861 iso= 69.894 + + Orientation: + X 0.6364951 -0.7509685 0.1758419 + Y 0.7704588 0.6295949 -0.1000178 + Z -0.0355989 0.1991398 0.9793243 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.583 0.327 -8.578 + -3.033 254.712 4.789 + -8.824 3.885 217.925 + +Paramagnetic contribution to the shielding tensor (ppm): + -217.879 -49.583 7.609 + -42.240 -286.691 -6.809 + 8.359 -5.292 -150.864 + +Total shielding tensor (ppm): + 44.704 -49.256 -0.969 + -45.273 -31.978 -2.020 + -0.465 -1.406 67.062 + + + Diagonalized sT*s matrix: + + sDSO 255.971 219.389 259.860 iso= 245.073 + sPSO -307.589 -152.513 -195.331 iso= -218.478 + --------------- --------------- --------------- + Total -51.618 66.876 64.529 iso= 26.596 + + Orientation: + X -0.5618642 -0.0472757 0.8258775 + Y -0.8270821 0.0509469 -0.5597674 + Z 0.0156125 0.9975818 0.0677262 + + -------------- + Nucleus 2N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 340.283 -2.376 -5.248 + -4.010 326.544 2.258 + -5.397 2.212 313.785 + +Paramagnetic contribution to the shielding tensor (ppm): + -207.786 32.430 10.294 + 32.978 -259.194 -15.494 + 10.268 -15.475 -173.177 + +Total shielding tensor (ppm): + 132.497 30.054 5.046 + 28.969 67.349 -13.237 + 4.871 -13.262 140.608 + + + Diagonalized sT*s matrix: + + sDSO 331.342 312.577 336.692 iso= 326.871 + sPSO -277.674 -169.687 -192.796 iso= -213.386 + --------------- --------------- --------------- + Total 53.668 142.890 143.896 iso= 113.485 + + Orientation: + X 0.3574979 0.1870038 0.9149999 + Y -0.9200190 -0.0978580 0.3794587 + Z -0.1605003 0.9774730 -0.1370630 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.751 -0.789 -5.468 + 0.106 267.115 4.059 + -5.486 4.290 228.232 + +Paramagnetic contribution to the shielding tensor (ppm): + -315.375 4.603 30.859 + 8.560 -217.219 -8.595 + 31.350 -7.849 -154.043 + +Total shielding tensor (ppm): + -58.624 3.814 25.391 + 8.667 49.896 -4.536 + 25.863 -3.559 74.189 + + + Diagonalized sT*s matrix: + + sDSO 267.640 257.646 226.811 iso= 250.699 + sPSO -220.985 -318.081 -147.571 iso= -228.879 + --------------- --------------- --------------- + Total 46.655 -60.434 79.240 iso= 21.820 + + Orientation: + X -0.0932084 0.9797737 0.1770756 + Y 0.9890106 0.1116107 -0.0969591 + Z 0.1147615 -0.1660923 0.9794096 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 265.833 2.575 -4.167 + 4.552 259.694 1.464 + -3.871 1.312 242.928 + +Paramagnetic contribution to the shielding tensor (ppm): + -237.311 0.908 23.073 + -5.508 -212.648 -9.953 + 22.296 -10.780 -116.141 + +Total shielding tensor (ppm): + 28.523 3.484 18.906 + -0.957 47.046 -8.489 + 18.425 -9.468 126.787 + + + Diagonalized sT*s matrix: + + sDSO 265.798 260.636 242.022 iso= 256.152 + sPSO -241.058 -214.115 -110.927 iso= -188.700 + --------------- --------------- --------------- + Total 24.740 46.521 131.095 iso= 67.452 + + Orientation: + X -0.9773019 0.1166791 0.1768246 + Y 0.0996362 0.9897405 -0.1024030 + Z 0.1869588 0.0824605 0.9789007 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.423 -0.904 -5.173 + -2.965 253.998 1.646 + -5.687 1.813 239.033 + +Paramagnetic contribution to the shielding tensor (ppm): + -294.204 26.858 32.181 + -2.090 -241.371 -10.644 + 29.565 -16.435 -136.811 + +Total shielding tensor (ppm): + -26.782 25.954 27.007 + -5.055 12.627 -8.997 + 23.878 -14.622 102.222 + + + Diagonalized sT*s matrix: + + sDSO 258.767 263.765 237.921 iso= 253.484 + sPSO -255.447 -287.064 -129.875 iso= -224.129 + --------------- --------------- --------------- + Total 3.320 -23.299 108.046 iso= 29.356 + + Orientation: + X 0.6946631 -0.6970990 0.1774715 + Y 0.7175161 0.6890221 -0.1020744 + Z -0.0511258 0.1982460 0.9788180 + + -------------- + Nucleus 6N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 332.702 -0.405 -1.822 + 3.047 331.203 0.479 + -1.400 1.045 323.721 + +Paramagnetic contribution to the shielding tensor (ppm): + -275.989 56.770 28.165 + 56.420 -283.671 -23.891 + 28.028 -23.766 -160.571 + +Total shielding tensor (ppm): + 56.713 56.365 26.343 + 59.467 47.533 -23.412 + 26.628 -22.721 163.151 + + + Diagonalized sT*s matrix: + + sDSO 330.932 333.372 323.323 iso= 329.209 + sPSO -343.803 -223.411 -153.016 iso= -240.077 + --------------- --------------- --------------- + Total -12.871 109.961 170.307 iso= 89.132 + + Orientation: + X -0.6581624 0.7317963 0.1769081 + Y 0.7276414 0.6786183 -0.1000756 + Z 0.1932880 -0.0628597 0.9791263 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 258.514 -1.459 -2.425 + 1.008 268.145 2.126 + -2.077 2.565 246.573 + +Paramagnetic contribution to the shielding tensor (ppm): + -266.459 -36.406 19.451 + -14.251 -238.887 -7.865 + 21.596 -3.847 -142.340 + +Total shielding tensor (ppm): + -7.945 -37.865 17.026 + -13.242 29.258 -5.739 + 19.519 -1.282 104.232 + + + Diagonalized sT*s matrix: + + sDSO 258.971 268.329 245.931 iso= 257.744 + sPSO -268.246 -241.403 -138.037 iso= -215.895 + --------------- --------------- --------------- + Total -9.274 26.926 107.894 iso= 41.848 + + Orientation: + X -0.9831502 0.0475953 0.1764948 + Y 0.0299740 0.9944149 -0.1011958 + Z 0.1803255 0.0942005 0.9790858 + + -------------- + Nucleus 8N : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 349.010 -3.820 -2.657 + -11.970 324.426 0.580 + -3.757 -0.517 335.787 + +Paramagnetic contribution to the shielding tensor (ppm): + -522.433 4.322 72.737 + 34.624 -376.425 -32.351 + 76.162 -27.045 -136.661 + +Total shielding tensor (ppm): + -173.423 0.502 70.080 + 22.654 -51.999 -31.771 + 72.406 -27.563 199.126 + + + Diagonalized sT*s matrix: + + sDSO 323.206 350.767 335.250 iso= 336.408 + sPSO -376.168 -539.137 -120.214 iso= -345.173 + --------------- --------------- --------------- + Total -52.962 -188.370 215.036 iso= -8.765 + + Orientation: + X -0.0940417 0.9797508 -0.1767615 + Y -0.9919486 -0.0770847 0.1004787 + Z -0.0848185 -0.1847875 -0.9791115 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 42.107 2.092 -4.513 + 2.465 25.906 0.853 + -4.785 0.842 15.018 + +Paramagnetic contribution to the shielding tensor (ppm): + -15.976 -0.239 3.591 + -2.117 -0.740 -0.380 + 3.714 -0.636 5.189 + +Total shielding tensor (ppm): + 26.131 1.853 -0.922 + 0.347 25.166 0.473 + -1.071 0.206 20.207 + + + Diagonalized sT*s matrix: + + sDSO 14.117 28.876 40.037 iso= 27.677 + sPSO 5.874 -4.278 -13.123 iso= -3.842 + --------------- --------------- --------------- + Total 19.991 24.598 26.915 iso= 23.835 + + Orientation: + X 0.1771557 -0.5071225 -0.8434706 + Y -0.1017730 0.8429923 -0.5282105 + Z 0.9789066 0.1794181 0.0977295 + + -------------- + Nucleus 10O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 416.768 -9.682 -8.427 + -11.575 403.630 5.025 + -8.115 4.448 381.094 + +Paramagnetic contribution to the shielding tensor (ppm): + -555.430 32.954 87.773 + 46.202 -515.091 -51.957 + 89.332 -49.979 -115.614 + +Total shielding tensor (ppm): + -138.662 23.272 79.346 + 34.627 -111.461 -46.932 + 81.217 -45.531 265.480 + + + Diagonalized sT*s matrix: + + sDSO 397.720 424.757 379.015 iso= 400.497 + sPSO -490.867 -601.150 -94.118 iso= -395.379 + --------------- --------------- --------------- + Total -93.147 -176.393 284.897 iso= 5.119 + + Orientation: + X 0.5082502 -0.8417603 0.1819926 + Y 0.8612034 0.4975582 -0.1037518 + Z -0.0032178 0.2094646 0.9778109 + + -------------- + Nucleus 11O : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 394.414 -2.313 -2.118 + 2.433 425.496 3.142 + -1.619 4.745 384.719 + +Paramagnetic contribution to the shielding tensor (ppm): + -528.689 21.644 89.224 + 21.767 -788.267 -78.780 + 89.015 -78.801 -73.785 + +Total shielding tensor (ppm): + -134.275 19.331 87.106 + 24.200 -362.771 -75.638 + 87.396 -74.056 310.934 + + + Diagonalized sT*s matrix: + + sDSO 395.342 384.016 425.271 iso= 401.543 + sPSO -540.642 -49.692 -800.406 iso= -463.580 + --------------- --------------- --------------- + Total -145.301 334.323 -375.134 iso= -62.037 + + Orientation: + X 0.9743378 0.1785733 -0.1370308 + Y 0.1578666 -0.1081756 0.9815173 + Z -0.1604494 0.9779620 0.1335904 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.651 -8.541 -1.997 + -6.825 40.441 2.903 + -2.028 3.428 23.137 + +Paramagnetic contribution to the shielding tensor (ppm): + -6.662 7.538 0.789 + 5.874 -13.685 -1.706 + 0.838 -2.213 -5.912 + +Total shielding tensor (ppm): + 22.989 -1.004 -1.208 + -0.952 26.756 1.197 + -1.190 1.215 17.226 + + + Diagonalized sT*s matrix: + + sDSO 22.469 26.551 44.209 iso= 31.076 + sPSO -5.585 -3.675 -16.998 iso= -8.753 + --------------- --------------- --------------- + Total 16.884 22.876 27.211 iso= 22.324 + + Orientation: + X 0.1760989 -0.9488554 0.2620357 + Y -0.1020970 -0.2823656 -0.9538584 + Z 0.9790635 0.1412203 -0.1465996 + + -------------- + Nucleus 13C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.465 9.978 -4.035 + 3.177 245.099 0.592 + -4.241 -0.331 232.065 + +Paramagnetic contribution to the shielding tensor (ppm): + -99.640 12.705 5.503 + 17.855 -104.298 -5.476 + 5.522 -4.797 -81.055 + +Total shielding tensor (ppm): + 156.826 22.682 1.467 + 21.032 140.801 -4.884 + 1.282 -5.129 151.011 + + + Diagonalized sT*s matrix: + + sDSO 243.159 231.270 259.200 iso= 244.543 + sPSO -118.534 -79.497 -86.962 iso= -94.997 + --------------- --------------- --------------- + Total 124.625 151.774 172.239 iso= 149.546 + + Orientation: + X -0.5598021 0.1733078 -0.8102999 + Y 0.8081993 -0.1015934 -0.5800798 + Z 0.1828535 0.9796138 0.0831950 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 36.608 -0.835 -2.947 + -4.984 27.065 1.338 + -3.102 0.667 22.513 + +Paramagnetic contribution to the shielding tensor (ppm): + -7.055 -0.384 1.395 + 4.924 1.500 -0.599 + 1.692 0.289 -0.802 + +Total shielding tensor (ppm): + 29.553 -1.218 -1.552 + -0.059 28.565 0.740 + -1.410 0.956 21.711 + + + Diagonalized sT*s matrix: + + sDSO 21.861 26.705 37.621 iso= 28.729 + sPSO -0.492 1.548 -7.413 iso= -2.119 + --------------- --------------- --------------- + Total 21.368 28.253 30.208 iso= 26.610 + + Orientation: + X 0.1697677 -0.4616589 0.8706607 + Y -0.1003327 -0.8869914 -0.4507545 + Z 0.9803633 -0.0108322 -0.1969020 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 23.758 2.537 -2.319 + 5.380 30.364 -8.853 + -3.465 -8.818 27.893 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.054 -0.525 0.973 + -4.029 -1.086 4.910 + 1.743 3.266 0.858 + +Total shielding tensor (ppm): + 26.812 2.012 -1.346 + 1.352 29.278 -3.943 + -1.722 -5.552 28.751 + + + Diagonalized sT*s matrix: + + sDSO 20.198 22.276 39.541 iso= 27.339 + sPSO 4.063 3.859 -5.096 iso= 0.942 + --------------- --------------- --------------- + Total 24.261 26.135 34.446 iso= 28.280 + + Orientation: + X -0.0264096 0.9584447 -0.2840532 + Y 0.6804859 -0.1909165 -0.7074530 + Z 0.7322851 0.2119777 0.6471661 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.775 4.820 3.544 + 7.042 27.472 6.402 + 5.725 7.631 28.339 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.464 -1.421 -1.154 + -4.868 0.115 -3.219 + -3.166 -3.170 0.663 + +Total shielding tensor (ppm): + 28.239 3.399 2.390 + 2.175 27.587 3.183 + 2.559 4.460 29.002 + + + Diagonalized sT*s matrix: + + sDSO 20.462 22.797 39.327 iso= 27.529 + sPSO 3.809 3.366 -4.932 iso= 0.747 + --------------- --------------- --------------- + Total 24.271 26.162 34.395 iso= 28.276 + + Orientation: + X -0.2482856 -0.8233981 0.5102645 + Y 0.8043395 0.1182998 0.5822740 + Z -0.5398075 0.5549961 0.6329195 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.860 -2.035 -1.216 + -2.999 43.400 2.954 + -1.316 2.553 24.041 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.603 2.541 0.230 + 2.707 -14.870 -1.840 + 0.241 -1.553 -5.254 + +Total shielding tensor (ppm): + 24.257 0.506 -0.986 + -0.292 28.529 1.114 + -1.075 1.000 18.787 + + + Diagonalized sT*s matrix: + + sDSO 23.494 28.998 43.808 iso= 32.100 + sPSO -5.007 -4.554 -15.166 iso= -8.242 + --------------- --------------- --------------- + Total 18.487 24.444 28.642 iso= 23.858 + + Orientation: + X 0.1767075 -0.9842270 0.0084596 + Y -0.1045915 -0.0273231 -0.9941399 + Z 0.9786905 0.1747872 -0.1077700 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 N 69.894 97.450 + 1 C 26.596 56.900 + 2 N 113.485 45.617 + 3 C 21.820 86.129 + 4 C 67.452 95.464 + 5 C 29.356 118.036 + 6 N 89.132 121.762 + 7 C 41.848 99.068 + 8 N -8.765 335.702 + 9 H 23.835 4.620 + 10 O 5.119 419.667 + 11 O -62.037 -469.646 + 12 H 22.324 7.331 + 13 C 149.546 34.039 + 14 H 26.610 5.397 + 15 H 28.280 9.248 + 16 H 28.276 9.178 + 17 H 23.858 7.177 + + +NMR shielding tensor and spin rotation calculation done in 34.9 sec + +Maximum memory used throughout the entire PROP-calculation: 238.0 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_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 ... 1901.086 sec (= 31.685 min) +Startup calculation ... 14.983 sec (= 0.250 min) 0.8 % +SCF iterations ... 917.175 sec (= 15.286 min) 48.2 % +Property integrals ... 865.070 sec (= 14.418 min) 45.5 % +SCF Response ... 67.501 sec (= 1.125 min) 3.6 % +Property calculations ... 36.355 sec (= 0.606 min) 1.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 31 minutes 41 seconds 735 msec diff --git a/Kaffee/1-methylxanthine/orca_opt.out b/Kaffee/1-methylxanthine/orca_opt.out new file mode 100644 index 0000000..192b4f4 --- /dev/null +++ b/Kaffee/1-methylxanthine/orca_opt.out @@ -0,0 +1,8787 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Mon Apr 20 10:24:15 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 6905 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/1-methylxanthine + *********************************** + + + +*************************************** +The coordinates will be read from file: orca.xyz +*************************************** + + +Your calculation utilizes the atom-pairwise dispersion correction +based on EEQ partial charges (D4) + + +Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: def2-SVP + F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). + +----- AuxJ basis set information ----- +Your calculation utilizes the auxiliary basis: def2/J + H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). + Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca.inp +| 1> !PBE D4 DEF2-SVP OPT +| 2> * xyzfile 0 1 orca.xyz +| 3> +| 4> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... (2022) Redundant Internals +Initial Hessian InHess .... Almloef's Model +Max. no of cycles MaxIter .... 54 + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False + +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in redundant internal coordinates (2022) +Making redundant internal coordinates ... (2022 redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +The number of degrees of freedom .... 91 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,N 0) 1.4456 0.456164 + 2. B(N 2,C 1) 1.4427 0.461082 + 3. B(C 3,N 0) 1.4419 0.462485 + 4. B(C 4,C 3) 1.4528 0.496113 + 5. B(C 5,C 4) 1.4001 0.601949 + 6. B(C 5,N 2) 1.4137 0.513013 + 7. B(N 6,C 4) 1.4115 0.517159 + 8. B(C 7,N 6) 1.3881 0.563496 + 9. B(N 8,C 7) 1.3588 0.627452 + 10. B(N 8,C 5) 1.3914 0.556732 + 11. B(H 9,C 7) 1.0944 0.354323 + 12. B(O 10,C 1) 1.2235 1.031616 + 13. B(O 11,C 3) 1.2221 1.036862 + 14. B(H 12,N 6) 1.0300 0.402056 + 15. B(C 13,N 0) 1.4600 0.432708 + 16. B(H 14,C 13) 1.0700 0.387554 + 17. B(H 15,C 13) 1.0700 0.387554 + 18. B(H 16,C 13) 1.0700 0.387554 + 19. B(H 17,N 2) 1.0300 0.402056 + 20. A(C 1,N 0,C 13) 119.0679 0.380882 + 21. A(C 3,N 0,C 13) 119.0679 0.381793 + 22. A(C 1,N 0,C 3) 121.8642 0.385312 + 23. A(N 2,C 1,O 10) 119.6768 0.445176 + 24. A(N 0,C 1,N 2) 120.0932 0.385109 + 25. A(N 0,C 1,O 10) 120.0642 0.444312 + 26. A(C 5,N 2,H 17) 122.2702 0.343091 + 27. A(C 1,N 2,H 17) 122.2702 0.337027 + 28. A(C 1,N 2,C 5) 115.4596 0.393086 + 29. A(N 0,C 3,C 4) 113.8560 0.393502 + 30. A(C 4,C 3,O 11) 126.1818 0.454552 + 31. A(N 0,C 3,O 11) 119.9556 0.445830 + 32. A(C 3,C 4,N 6) 131.2808 0.401301 + 33. A(C 3,C 4,C 5) 123.2739 0.414901 + 34. A(C 5,C 4,N 6) 105.4453 0.415273 + 35. A(N 2,C 5,C 4) 122.5591 0.414679 + 36. A(C 4,C 5,N 8) 109.5687 0.420764 + 37. A(N 2,C 5,N 8) 127.7964 0.406341 + 38. A(C 7,N 6,H 12) 109.8044 0.348546 + 39. A(C 4,N 6,H 12) 109.8044 0.343554 + 40. A(C 4,N 6,C 7) 108.1341 0.407790 + 41. A(N 8,C 7,H 9) 124.0932 0.350487 + 42. A(N 6,C 7,H 9) 126.4579 0.344201 + 43. A(N 6,C 7,N 8) 109.4483 0.422048 + 44. A(C 5,N 8,C 7) 107.4023 0.421139 + 45. A(H 15,C 13,H 16) 109.4712 0.297665 + 46. A(H 14,C 13,H 16) 109.4712 0.297665 + 47. A(N 0,C 13,H 16) 109.4712 0.334321 + 48. A(H 14,C 13,H 15) 109.4712 0.297665 + 49. A(N 0,C 13,H 15) 109.4712 0.334321 + 50. A(N 0,C 13,H 14) 109.4712 0.334321 + 51. D(N 2,C 1,N 0,C 3) 19.1070 0.016390 + 52. D(N 2,C 1,N 0,C 13) -160.8930 0.016390 + 53. D(O 10,C 1,N 0,C 13) 14.4119 0.016390 + 54. D(O 10,C 1,N 0,C 3) -165.5881 0.016390 + 55. D(H 17,N 2,C 1,N 0) 160.4893 0.016749 + 56. D(C 5,N 2,C 1,N 0) -19.5107 0.016749 + 57. D(C 5,N 2,C 1,O 10) 165.1662 0.016749 + 58. D(H 17,N 2,C 1,O 10) -14.8338 0.016749 + 59. D(O 11,C 3,N 0,C 13) -8.4515 0.016852 + 60. D(O 11,C 3,N 0,C 1) 171.5485 0.016852 + 61. D(C 4,C 3,N 0,C 1) -9.3306 0.016852 + 62. D(C 4,C 3,N 0,C 13) 170.6694 0.016852 + 63. D(N 6,C 4,C 3,N 0) -178.5736 0.016762 + 64. D(C 5,C 4,C 3,O 11) -179.4209 0.016762 + 65. D(C 5,C 4,C 3,N 0) 1.5228 0.016762 + 66. D(N 6,C 4,C 3,O 11) 0.4826 0.016762 + 67. D(N 8,C 5,C 4,N 6) -0.3027 0.024988 + 68. D(N 2,C 5,C 4,N 6) 176.7580 0.024988 + 69. D(N 2,C 5,C 4,C 3) -3.3172 0.024988 + 70. D(N 8,C 5,N 2,H 17) 8.5334 0.020844 + 71. D(N 8,C 5,N 2,C 1) -171.4666 0.020844 + 72. D(N 8,C 5,C 4,C 3) 179.6221 0.024988 + 73. D(C 4,C 5,N 2,H 17) -167.9610 0.020844 + 74. D(C 4,C 5,N 2,C 1) 12.0390 0.020844 + 75. D(H 12,N 6,C 4,C 5) 120.1679 0.021195 + 76. D(H 12,N 6,C 4,C 3) -59.7485 0.021195 + 77. D(C 7,N 6,C 4,C 5) 0.3747 0.021195 + 78. D(C 7,N 6,C 4,C 3) -179.5417 0.021195 + 79. D(H 9,C 7,N 6,C 4) 179.9648 0.025377 + 80. D(N 8,C 7,N 6,H 12) -120.1115 0.025377 + 81. D(N 8,C 7,N 6,C 4) -0.3184 0.025377 + 82. D(H 9,C 7,N 6,H 12) 60.1716 0.025377 + 83. D(C 5,N 8,C 7,H 9) 179.8515 0.028935 + 84. D(C 5,N 8,C 7,N 6) 0.1265 0.028935 + 85. D(C 7,N 8,C 5,C 4) 0.1157 0.022443 + 86. D(C 7,N 8,C 5,N 2) -176.7490 0.022443 + 87. D(H 16,C 13,N 0,C 1) -120.0000 0.015963 + 88. D(H 15,C 13,N 0,C 3) -60.0000 0.015963 + 89. D(H 15,C 13,N 0,C 1) 120.0000 0.015963 + 90. D(H 14,C 13,N 0,C 3) -180.0000 0.015963 + 91. D(H 14,C 13,N 0,C 1) -0.0000 0.015963 + ----------------------------------------------------------------- + +Number of atoms .... 18 +Number of degrees of freedom .... 91 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.580800 0.702700 -0.227900 + C 1.706200 -0.737400 -0.212600 + N 0.534000 -1.567100 -0.350300 + C 0.323100 1.360000 0.027400 + C -0.812300 0.455300 0.081700 + C -0.696700 -0.932200 -0.066200 + N -2.188600 0.699000 0.278300 + C -2.851200 -0.520500 0.253200 + N -1.953700 -1.518800 0.042600 + H -3.927100 -0.678700 0.376200 + O 2.813600 -1.255800 -0.169300 + O 0.284900 2.574400 0.159100 + H -2.335267 1.157170 1.189052 + C 2.761066 1.514538 -0.509841 + H 3.602829 0.874907 -0.674789 + H 2.586277 2.106546 -1.383840 + H 2.959082 2.157138 0.322479 + 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 -7.421144 -1.282557 0.710915 + 10 O 8.0000 0 15.999 5.316933 -2.373118 -0.319931 + 11 O 8.0000 0 15.999 0.538383 4.864911 0.300655 + 12 H 1.0000 0 1.008 -4.413015 2.186733 2.246983 + 13 C 6.0000 0 12.011 5.217659 2.862062 -0.963460 + 14 H 1.0000 0 1.008 6.808360 1.653335 -1.275166 + 15 H 1.0000 0 1.008 4.887355 3.980796 -2.615079 + 16 H 1.0000 0 1.008 5.591855 4.076399 0.609396 + 17 H 1.0000 0 1.008 1.114980 -4.828316 -1.202269 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.445630402281 0.00000000 0.00000000 + N 2 1 0 1.442711412584 120.09319559 0.00000000 + C 1 2 3 1.441884416311 121.86418049 19.10701699 + C 4 1 2 1.452777938984 113.85604766 350.66936348 + C 5 4 1 1.400140714357 123.27386094 1.52279710 + N 5 4 1 1.411468363089 131.28083079 181.42635102 + C 7 5 4 1.388109873173 108.13414035 180.45832195 + N 8 7 5 1.358845649807 109.44825229 359.68163997 + H 8 7 5 1.094402599595 126.45793862 179.96476547 + O 2 1 3 1.223498348998 120.06417376 175.30490446 + O 4 1 2 1.222117625272 119.95556043 171.54853194 + H 7 5 4 1.029999971416 109.80444863 300.25151074 + C 1 2 3 1.460000000010 119.06790975 199.10701699 + H 14 1 2 1.070000052425 109.47122064 0.00000000 + H 14 1 2 1.070000052398 109.47122064 120.00000000 + H 14 1 2 1.070000052434 109.47122063 240.00000000 + 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 8 7 5 2.068121193486 126.45793862 179.96476547 + O 2 1 3 2.312076804910 120.06417376 175.30490446 + O 4 1 2 2.309467615202 119.95556043 171.54853194 + H 7 5 4 1.946417863922 109.80444863 300.25151074 + C 1 2 3 2.759000155544 119.06790975 199.10701699 + H 14 1 2 2.022007062366 109.47122064 0.00000000 + H 14 1 2 2.022007062313 109.47122064 120.00000000 + H 14 1 2 2.022007062381 109.47122063 240.00000000 + 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 12H basis set group => 3 +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 +--------------------------------- +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 12H basis set group => 3 +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 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3634 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9541 + la=0 lb=0: 1033 shell pairs + la=1 lb=0: 1294 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 486 shell pairs + la=2 lb=1: 323 shell pairs + la=2 lb=2: 68 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.06 + MB left = 4087.94 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 691.266177428580 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.625e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91595 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5089 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.2 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 654 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 198 + Nuclear Repulsion ENuc .... 691.2661774286 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.2 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 85.998003510 + EX = -74.902070211 + EC = -2.917688603 + EX+EC = -77.819758814 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.7 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.8 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.2916120056266891 0.00e+00 5.54e-03 1.74e-01 2.64e-01 0.700 1.5 +Warning: op=0 Small HOMO/LUMO gap ( 0.093) - skipping pre-diagonalization + Will do a full diagonalization + 2 -600.4633298480883923 -1.72e-01 2.41e-03 6.59e-02 6.74e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.5109414057432105 -4.76e-02 8.24e-04 1.56e-02 2.93e-02 0.700 1.1 + 4 -600.5430888279485089 -3.21e-02 1.21e-03 2.72e-02 2.01e-02 0.000 1.1 + 5 -600.6193005661021971 -7.62e-02 3.87e-04 9.05e-03 8.92e-03 0.000 1.1 + 6 -600.6201250487198422 -8.24e-04 1.59e-04 4.52e-03 3.37e-03 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -600.6202275116849023 -1.02e-04 6.61e-05 1.79e-03 1.39e-03 1.1 + *** Restarting incremental Fock matrix formation *** + 8 -600.6202483065793558 -2.08e-05 5.69e-05 1.18e-03 1.49e-04 1.2 + 9 -600.6202508451320909 -2.54e-06 2.93e-05 8.39e-04 1.98e-04 1.0 + 10 -600.6202504924475534 3.53e-07 2.54e-05 5.89e-04 3.65e-04 1.0 + 11 -600.6202518613414441 -1.37e-06 1.63e-05 4.56e-04 7.83e-05 1.0 + 12 -600.6202516581923874 2.03e-07 1.22e-05 3.35e-04 1.01e-04 0.9 + 13 -600.6202521712197040 -5.13e-07 8.32e-06 2.21e-04 3.50e-05 0.9 + 14 -600.6202520471482558 1.24e-07 5.75e-06 1.62e-04 8.09e-05 0.9 + 15 -600.6202522192303377 -1.72e-07 4.55e-06 1.15e-04 1.65e-05 0.9 + 16 -600.6202521933643084 2.59e-08 2.87e-06 7.23e-05 3.17e-05 0.9 + 17 -600.6202522322056438 -3.88e-08 1.75e-06 4.33e-05 7.78e-06 0.9 + 18 -600.6202522263866967 5.82e-09 1.19e-06 2.74e-05 9.74e-06 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.62025223417243 Eh -16343.70796 eV + +Components: +Nuclear Repulsion : 691.26617742858014 Eh 18810.30899 eV +Electronic Energy : -1291.88642966275256 Eh -35154.01695 eV +One Electron Energy: -2189.01252343697024 Eh -59566.05904 eV +Two Electron Energy: 897.12609377421779 Eh 24412.04210 eV + +Virial components: +Potential Energy : -1195.49646898693345 Eh -32531.11277 eV +Kinetic Energy : 594.87621675276102 Eh 16187.40481 eV +Virial Ratio : 2.00965584993928 + +DFT components: +N(Alpha) : 43.000012268488 electrons +N(Beta) : 43.000012268488 electrons +N(Total) : 86.000024536976 electrons +E(X) : -75.867548477616 Eh +E(C) : -2.938012789983 Eh +E(XC) : -78.805561267600 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.8189e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7360e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1853e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3922e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.7402e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7630e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.740999 -509.9685 + 1 2.0000 -18.736079 -509.8346 + 2 2.0000 -14.068295 -382.8178 + 3 2.0000 -14.065798 -382.7498 + 4 2.0000 -14.056762 -382.5039 + 5 2.0000 -14.010213 -381.2373 + 6 2.0000 -10.040504 -273.2160 + 7 2.0000 -10.008020 -272.3321 + 8 2.0000 -9.986943 -271.7585 + 9 2.0000 -9.985458 -271.7181 + 10 2.0000 -9.947315 -270.6802 + 11 2.0000 -9.927517 -270.1415 + 12 2.0000 -0.969546 -26.3827 + 13 2.0000 -0.947041 -25.7703 + 14 2.0000 -0.938176 -25.5291 + 15 2.0000 -0.866397 -23.5759 + 16 2.0000 -0.839678 -22.8488 + 17 2.0000 -0.796738 -21.6804 + 18 2.0000 -0.705327 -19.1929 + 19 2.0000 -0.656573 -17.8663 + 20 2.0000 -0.592097 -16.1118 + 21 2.0000 -0.578787 -15.7496 + 22 2.0000 -0.565929 -15.3997 + 23 2.0000 -0.534836 -14.5536 + 24 2.0000 -0.518132 -14.0991 + 25 2.0000 -0.469853 -12.7854 + 26 2.0000 -0.451365 -12.2823 + 27 2.0000 -0.438152 -11.9227 + 28 2.0000 -0.426210 -11.5978 + 29 2.0000 -0.417588 -11.3632 + 30 2.0000 -0.391856 -10.6629 + 31 2.0000 -0.381691 -10.3864 + 32 2.0000 -0.376913 -10.2563 + 33 2.0000 -0.360301 -9.8043 + 34 2.0000 -0.351228 -9.5574 + 35 2.0000 -0.349161 -9.5012 + 36 2.0000 -0.303745 -8.2653 + 37 2.0000 -0.268148 -7.2967 + 38 2.0000 -0.249888 -6.7998 + 39 2.0000 -0.244096 -6.6422 + 40 2.0000 -0.233774 -6.3613 + 41 2.0000 -0.216029 -5.8785 + 42 2.0000 -0.210511 -5.7283 + 43 0.0000 -0.086898 -2.3646 + 44 0.0000 -0.034222 -0.9312 + 45 0.0000 -0.024999 -0.6802 + 46 0.0000 0.022665 0.6167 + 47 0.0000 0.029104 0.7920 + 48 0.0000 0.051693 1.4066 + 49 0.0000 0.065410 1.7799 + 50 0.0000 0.071370 1.9421 + 51 0.0000 0.094236 2.5643 + 52 0.0000 0.102519 2.7897 + 53 0.0000 0.124219 3.3802 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.341876 + 1 C : 0.204913 + 2 N : -0.133031 + 3 C : 0.162514 + 4 C : -0.114714 + 5 C : 0.083041 + 6 N : -0.074806 + 7 C : 0.102773 + 8 N : -0.171734 + 9 H : 0.054802 + 10 O : -0.195817 + 11 O : -0.178833 + 12 H : 0.167971 + 13 C : 0.150322 + 14 H : 0.047744 + 15 H : 0.038166 + 16 H : 0.039842 + 17 H : 0.158722 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.486271 s : 3.486271 + pz : 1.568270 p : 3.832905 + px : 1.173031 + py : 1.091603 + dz2 : 0.002471 d : 0.022700 + dxz : 0.003424 + dyz : 0.003516 + dx2y2 : 0.007696 + dxy : 0.005592 + + 1 C s : 3.010534 s : 3.010534 + pz : 0.914980 p : 2.665493 + px : 0.856368 + py : 0.894146 + dz2 : 0.006680 d : 0.119060 + dxz : 0.022554 + dyz : 0.014331 + dx2y2 : 0.039232 + dxy : 0.036263 + + 2 N s : 3.389139 s : 3.389139 + pz : 1.576311 p : 3.727317 + px : 1.072434 + py : 1.078573 + dz2 : 0.001987 d : 0.016574 + dxz : 0.003499 + dyz : 0.001577 + dx2y2 : 0.004634 + dxy : 0.004877 + + 3 C s : 3.004777 s : 3.004777 + pz : 0.895112 p : 2.724786 + px : 0.931035 + py : 0.898639 + dz2 : 0.006564 d : 0.107923 + dxz : 0.009146 + dyz : 0.024168 + dx2y2 : 0.021776 + dxy : 0.046268 + + 4 C s : 3.112780 s : 3.112780 + pz : 1.172682 p : 2.953938 + px : 0.874276 + py : 0.906980 + dz2 : 0.004577 d : 0.047996 + dxz : 0.008601 + dyz : 0.005638 + dx2y2 : 0.015788 + dxy : 0.013392 + + 5 C s : 3.037891 s : 3.037891 + pz : 0.996291 p : 2.808172 + px : 0.824901 + py : 0.986980 + dz2 : 0.005780 d : 0.070896 + dxz : 0.014716 + dyz : 0.009114 + dx2y2 : 0.021290 + dxy : 0.019996 + + 6 N s : 3.394656 s : 3.394656 + pz : 1.262291 p : 3.653664 + px : 1.128309 + py : 1.263063 + dz2 : 0.005289 d : 0.026487 + dxz : 0.005296 + dyz : 0.004193 + dx2y2 : 0.006270 + dxy : 0.005438 + + 7 C s : 3.138959 s : 3.138959 + pz : 1.002001 p : 2.695573 + px : 0.873890 + py : 0.819682 + dz2 : 0.004496 d : 0.062695 + dxz : 0.005169 + dyz : 0.011214 + dx2y2 : 0.022979 + dxy : 0.018836 + + 8 N s : 3.565718 s : 3.565718 + pz : 1.168407 p : 3.579705 + px : 0.973412 + py : 1.437886 + dz2 : 0.003211 d : 0.026311 + dxz : 0.003586 + dyz : 0.005022 + dx2y2 : 0.005098 + dxy : 0.009394 + + 9 H s : 0.923070 s : 0.923070 + pz : 0.005123 p : 0.022127 + px : 0.014783 + py : 0.002221 + + 10 O s : 3.745702 s : 3.745702 + pz : 1.423309 p : 4.432831 + px : 1.366094 + py : 1.643428 + dz2 : 0.001953 d : 0.017283 + dxz : 0.004460 + dyz : 0.001036 + dx2y2 : 0.004671 + dxy : 0.005164 + + 11 O s : 3.718432 s : 3.718432 + pz : 1.401849 p : 4.443133 + px : 1.723116 + py : 1.318168 + dz2 : 0.001997 d : 0.017268 + dxz : 0.000075 + dyz : 0.005396 + dx2y2 : 0.005879 + dxy : 0.003921 + + 12 H s : 0.785966 s : 0.785966 + pz : 0.021517 p : 0.046063 + px : 0.009467 + py : 0.015080 + + 13 C s : 2.943034 s : 2.943034 + pz : 1.036429 p : 2.870864 + px : 0.880483 + py : 0.953952 + dz2 : 0.005983 d : 0.035780 + dxz : 0.005125 + dyz : 0.009559 + dx2y2 : 0.004212 + dxy : 0.010901 + + 14 H s : 0.926852 s : 0.926852 + pz : 0.005964 p : 0.025404 + px : 0.009937 + py : 0.009503 + + 15 H s : 0.937477 s : 0.937477 + pz : 0.011933 p : 0.024357 + px : 0.004282 + py : 0.008141 + + 16 H s : 0.935788 s : 0.935788 + pz : 0.011132 p : 0.024370 + px : 0.004643 + py : 0.008595 + + 17 H s : 0.799250 s : 0.799250 + pz : 0.012612 p : 0.042028 + px : 0.005152 + py : 0.024264 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.044270 + 1 C : 0.086733 + 2 N : 0.004149 + 3 C : 0.038352 + 4 C : -0.108225 + 5 C : 0.018909 + 6 N : 0.053146 + 7 C : 0.041627 + 8 N : -0.131166 + 9 H : 0.036228 + 10 O : -0.182638 + 11 O : -0.177334 + 12 H : 0.113823 + 13 C : 0.039684 + 14 H : 0.034206 + 15 H : 0.032318 + 16 H : 0.032333 + 17 H : 0.112127 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.121868 s : 3.121868 + pz : 1.514607 p : 3.866176 + px : 1.193762 + py : 1.157807 + dz2 : 0.005546 d : 0.056227 + dxz : 0.006403 + dyz : 0.006425 + dx2y2 : 0.021174 + dxy : 0.016678 + + 1 C s : 2.835563 s : 2.835563 + pz : 0.907454 p : 2.809637 + px : 0.966808 + py : 0.935375 + dz2 : 0.014981 d : 0.268067 + dxz : 0.043068 + dyz : 0.028231 + dx2y2 : 0.094117 + dxy : 0.087670 + + 2 N s : 3.077865 s : 3.077865 + pz : 1.535556 p : 3.872026 + px : 1.152389 + py : 1.184081 + dz2 : 0.004134 d : 0.045960 + dxz : 0.007305 + dyz : 0.003297 + dx2y2 : 0.015215 + dxy : 0.016009 + + 3 C s : 2.841953 s : 2.841953 + pz : 0.895846 p : 2.864189 + px : 0.957001 + py : 1.011341 + dz2 : 0.015552 d : 0.255506 + dxz : 0.019282 + dyz : 0.047462 + dx2y2 : 0.057387 + dxy : 0.115824 + + 4 C s : 2.860056 s : 2.860056 + pz : 1.127476 p : 3.124454 + px : 0.954266 + py : 1.042712 + dz2 : 0.011214 d : 0.123715 + dxz : 0.015848 + dyz : 0.011437 + dx2y2 : 0.049011 + dxy : 0.036205 + + 5 C s : 2.846990 s : 2.846990 + pz : 0.993234 p : 2.967486 + px : 0.942434 + py : 1.031818 + dz2 : 0.012747 d : 0.166615 + dxz : 0.028194 + dyz : 0.019616 + dx2y2 : 0.056026 + dxy : 0.050031 + + 6 N s : 3.103148 s : 3.103148 + pz : 1.284126 p : 3.782440 + px : 1.191462 + py : 1.306852 + dz2 : 0.012017 d : 0.061265 + dxz : 0.010658 + dyz : 0.007855 + dx2y2 : 0.016767 + dxy : 0.013969 + + 7 C s : 2.883619 s : 2.883619 + pz : 0.987254 p : 2.933750 + px : 1.013917 + py : 0.932580 + dz2 : 0.009761 d : 0.141004 + dxz : 0.007986 + dyz : 0.020818 + dx2y2 : 0.051659 + dxy : 0.050779 + + 8 N s : 3.272838 s : 3.272838 + pz : 1.173984 p : 3.803698 + px : 1.111286 + py : 1.518428 + dz2 : 0.006207 d : 0.054630 + dxz : 0.007885 + dyz : 0.006159 + dx2y2 : 0.010974 + dxy : 0.023404 + + 9 H s : 0.892947 s : 0.892947 + pz : 0.016003 p : 0.070825 + px : 0.045785 + py : 0.009037 + + 10 O s : 3.557070 s : 3.557070 + pz : 1.426210 p : 4.595181 + px : 1.488213 + py : 1.680758 + dz2 : 0.004320 d : 0.030386 + dxz : 0.005930 + dyz : 0.001360 + dx2y2 : 0.008554 + dxy : 0.010222 + + 11 O s : 3.552950 s : 3.552950 + pz : 1.407581 p : 4.594086 + px : 1.742140 + py : 1.444365 + dz2 : 0.004261 d : 0.030299 + dxz : 0.000101 + dyz : 0.007330 + dx2y2 : 0.012610 + dxy : 0.005996 + + 12 H s : 0.764422 s : 0.764422 + pz : 0.061972 p : 0.121755 + px : 0.022366 + py : 0.037416 + + 13 C s : 2.814999 s : 2.814999 + pz : 1.082884 p : 3.052118 + px : 0.946912 + py : 1.022321 + dz2 : 0.015639 d : 0.093199 + dxz : 0.011502 + dyz : 0.026542 + dx2y2 : 0.009844 + dxy : 0.029672 + + 14 H s : 0.891364 s : 0.891364 + pz : 0.015265 p : 0.074431 + px : 0.031636 + py : 0.027530 + + 15 H s : 0.897697 s : 0.897697 + pz : 0.034130 p : 0.069985 + px : 0.012844 + py : 0.023012 + + 16 H s : 0.897124 s : 0.897124 + pz : 0.032274 p : 0.070543 + px : 0.013755 + py : 0.024514 + + 17 H s : 0.768532 s : 0.768532 + pz : 0.037332 p : 0.119341 + px : 0.014409 + py : 0.067601 + + + + ***************************** + * 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 7.3419 7.0000 -0.3419 3.1596 3.1596 -0.0000 + 1 C 5.7951 6.0000 0.2049 4.2821 4.2821 0.0000 + 2 N 7.1330 7.0000 -0.1330 3.2362 3.2362 0.0000 + 3 C 5.8375 6.0000 0.1625 4.2421 4.2421 -0.0000 + 4 C 6.1147 6.0000 -0.1147 3.7567 3.7567 -0.0000 + 5 C 5.9170 6.0000 0.0830 4.0607 4.0607 0.0000 + 6 N 7.0748 7.0000 -0.0748 3.3943 3.3943 -0.0000 + 7 C 5.8972 6.0000 0.1028 3.9593 3.9593 0.0000 + 8 N 7.1717 7.0000 -0.1717 3.0968 3.0968 0.0000 + 9 H 0.9452 1.0000 0.0548 0.9963 0.9963 0.0000 + 10 O 8.1958 8.0000 -0.1958 2.3312 2.3312 0.0000 + 11 O 8.1788 8.0000 -0.1788 2.3765 2.3765 0.0000 + 12 H 0.8320 1.0000 0.1680 0.9860 0.9860 -0.0000 + 13 C 5.8497 6.0000 0.1503 3.9162 3.9162 0.0000 + 14 H 0.9523 1.0000 0.0477 1.0340 1.0340 -0.0000 + 15 H 0.9618 1.0000 0.0382 1.0010 1.0010 -0.0000 + 16 H 0.9602 1.0000 0.0398 1.0058 1.0058 0.0000 + 17 H 0.8413 1.0000 0.1587 1.0036 1.0036 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0311 B( 0-N , 3-C ) : 0.9947 B( 0-N , 13-C ) : 0.9535 +B( 1-C , 2-N ) : 1.0451 B( 1-C , 10-O ) : 2.0793 B( 2-N , 5-C ) : 1.1305 +B( 2-N , 17-H ) : 0.9020 B( 3-C , 4-C ) : 1.0207 B( 3-C , 11-O ) : 2.1416 +B( 4-C , 5-C ) : 1.3593 B( 4-C , 6-N ) : 1.1593 B( 5-C , 8-N ) : 1.3804 +B( 6-N , 7-C ) : 1.2098 B( 6-N , 12-H ) : 0.9028 B( 7-C , 8-N ) : 1.5760 +B( 7-C , 9-H ) : 0.9689 B( 13-C , 14-H ) : 0.9524 B( 13-C , 15-H ) : 0.9680 +B( 13-C , 16-H ) : 0.9665 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 19 sec + +Total time .... 19.775 sec +Sum of individual times .... 18.838 sec ( 95.3%) + +SCF preparation .... 0.132 sec ( 0.7%) +Fock matrix formation .... 18.536 sec ( 93.7%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 7.226 sec ( 39.0% of F) + XC integration .... 12.153 sec ( 65.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 4.705 sec ( 38.7% of XC) + Density eval. .... 2.691 sec ( 22.1% of XC) + XC-Functional eval. .... 0.750 sec ( 6.2% of XC) + XC-Potential eval. .... 3.571 sec ( 29.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.017 sec ( 0.1%) +Total Energy calculation .... 0.003 sec ( 0.0%) +Population analysis .... 0.006 sec ( 0.0%) +Orbital Transformation .... 0.016 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.068 sec ( 0.3%) +SOSCF solution .... 0.060 sec ( 0.3%) +Finished LeanSCF after 19.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.021345517 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.641597751602 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) +XC gradient ... done ( 5.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000306654 0.000158832 -0.000030238 + 2 C : 0.000329102 -0.000238700 -0.000024083 + 3 N : 0.000146040 -0.000405309 -0.000060004 + 4 C : 0.000038706 0.000391085 0.000031108 + 5 C : -0.000292989 0.000064610 0.000041863 + 6 C : -0.000238539 -0.000218232 0.000000591 + 7 N : -0.000415275 0.000085074 0.000025985 + 8 C : -0.000388399 -0.000055377 0.000055259 + 9 N : -0.000326694 -0.000252364 0.000007154 + 10 H : -0.000087360 -0.000017654 0.000007088 + 11 O : 0.000346779 -0.000275593 0.000004568 + 12 O : 0.000003731 0.000480551 0.000050265 + 13 H : -0.000094518 0.000053120 0.000084674 + 14 C : 0.000386339 0.000262261 -0.000080481 + 15 H : 0.000091926 0.000021155 -0.000017555 + 16 H : 0.000075791 0.000076174 -0.000053545 + 17 H : 0.000080963 0.000074043 0.000012715 + 18 H : 0.000037741 -0.000203676 -0.000055364 + +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 ... 0.0014483406 +RMS gradient ... 0.0001970942 +MAX gradient ... 0.0004805515 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.035678978 0.035230381 -0.001914921 + 2 C : -0.015551205 0.010913805 0.012488728 + 3 N : 0.020956435 -0.047938237 -0.015063867 + 4 C : -0.008897661 -0.005370698 0.002559838 + 5 C : -0.001294529 0.024214610 -0.000581875 + 6 C : 0.012773903 0.007451496 0.011418208 + 7 N : -0.004037456 -0.011259206 -0.020237644 + 8 C : -0.065498778 0.028344663 0.008514757 + 9 N : 0.010327197 -0.000519461 0.008884349 + 10 H : 0.001300354 -0.003661303 -0.002826476 + 11 O : 0.003430552 0.000745017 0.003035540 + 12 O : 0.001712154 -0.009475536 -0.000437868 + 13 H : 0.010060589 -0.020077859 0.008655310 + 14 C : 0.019605401 0.015404632 -0.010634043 + 15 H : -0.016261673 0.017205766 0.002030949 + 16 H : 0.005755872 -0.016164143 0.020205097 + 17 H : -0.005243490 -0.017433395 -0.018752990 + 18 H : -0.004816645 -0.007610530 -0.007343095 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000909974 -0.0000572787 0.0002465628 + +Norm of the Cartesian gradient ... 0.1284225555 +RMS gradient ... 0.0174760962 +MAX gradient ... 0.0654987777 + +------- +TIMINGS +------- + +Total SCF gradient time .... 7.897 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.298 sec ( 3.8%) +RI-J Coulomb gradient .... 1.697 sec ( 21.5%) +XC gradient .... 5.856 sec ( 74.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.7 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.641597752 Eh +Current gradient norm .... 0.128422555 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 .... 0.923577187 +Lowest eigenvalues of augmented Hessian: + -0.033636779 0.015963618 0.016648996 0.016811521 0.016859398 +Length of the computed step .... 0.415138604 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.014963 + iter: 5 x= -0.004807 g= 116.998660 f(x)= 0.989683 + iter: 10 x= -0.073906 g= 1.121683 f(x)= 0.004908 +The output lambda is .... -0.074177 (14 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0314485451 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0554905912 RMS(Int)= 0.9312500972 + Iter 5: RMS(Cart)= 0.0000000734 RMS(Int)= 0.0000000602 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0118710511 0.0001000000 NO + MAX gradient 0.0334444049 0.0003000000 NO + RMS step 0.0314485451 0.0020000000 NO + MAX step 0.0947119364 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0305 Max(Angles) 3.67 + Max(Dihed) 5.43 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4456 0.020439 -0.0199 1.4257 + 2. B(N 2,C 1) 1.4427 0.027210 -0.0269 1.4158 + 3. B(C 3,N 0) 1.4419 0.011879 -0.0113 1.4306 + 4. B(C 4,C 3) 1.4528 0.007614 -0.0071 1.4457 + 5. B(C 5,C 4) 1.4001 0.009204 -0.0072 1.3930 + 6. B(C 5,N 2) 1.4137 0.033444 -0.0305 1.3831 + 7. B(N 6,C 4) 1.4115 0.015581 -0.0137 1.3978 + 8. B(C 7,N 6) 1.3881 -0.005248 0.0041 1.3922 + 9. B(N 8,C 7) 1.3588 0.029782 -0.0228 1.3360 + 10. B(N 8,C 5) 1.3914 0.024811 -0.0208 1.3706 + 11. B(H 9,C 7) 1.0944 -0.001066 0.0013 1.0957 + 12. B(O 10,C 1) 1.2235 0.002897 -0.0014 1.2221 + 13. B(O 11,C 3) 1.2221 -0.009516 0.0045 1.2267 + 14. B(H 12,N 6) 1.0300 -0.002709 0.0030 1.0330 + 15. B(C 13,N 0) 1.4600 0.003948 -0.0041 1.4559 + 16. B(H 14,C 13) 1.0700 -0.023389 0.0268 1.0968 + 17. B(H 15,C 13) 1.0700 -0.026388 0.0302 1.1002 + 18. B(H 16,C 13) 1.0700 -0.026030 0.0298 1.0998 + 19. B(H 17,N 2) 1.0300 0.009076 -0.0101 1.0199 + 20. A(C 1,N 0,C 13) 119.07 0.008113 -1.08 117.98 + 21. A(C 3,N 0,C 13) 119.07 0.011158 -1.47 117.60 + 22. A(C 1,N 0,C 3) 121.86 -0.019271 2.55 124.41 + 23. A(N 2,C 1,O 10) 119.68 -0.007142 0.90 120.58 + 24. A(N 0,C 1,N 2) 120.09 0.019305 -2.30 117.79 + 25. A(N 0,C 1,O 10) 120.06 -0.012352 1.48 121.55 + 26. A(C 5,N 2,H 17) 122.27 0.005462 -0.63 121.64 + 27. A(C 1,N 2,H 17) 122.27 0.015011 -1.97 120.30 + 28. A(C 1,N 2,C 5) 115.46 -0.020473 2.59 118.05 + 29. A(N 0,C 3,C 4) 113.86 0.014454 -1.62 112.23 + 30. A(C 4,C 3,O 11) 126.18 -0.005701 0.64 126.82 + 31. A(N 0,C 3,O 11) 119.96 -0.008748 0.98 120.94 + 32. A(C 3,C 4,N 6) 131.28 0.005761 -0.66 130.62 + 33. A(C 3,C 4,C 5) 123.27 -0.000900 0.08 123.36 + 34. A(C 5,C 4,N 6) 105.45 -0.004864 0.58 106.02 + 35. A(N 2,C 5,C 4) 122.56 0.005919 -0.71 121.85 + 36. A(C 4,C 5,N 8) 109.57 -0.014726 1.71 111.28 + 37. A(N 2,C 5,N 8) 127.80 0.008794 -0.97 126.82 + 38. A(C 7,N 6,H 12) 109.80 -0.014630 2.76 112.56 + 39. A(C 4,N 6,H 12) 109.80 -0.013929 2.68 112.48 + 40. A(C 4,N 6,C 7) 108.13 0.029381 -3.20 104.94 + 41. A(N 8,C 7,H 9) 124.09 0.011678 -1.25 122.84 + 42. A(N 6,C 7,H 9) 126.46 0.020096 -2.42 124.03 + 43. A(N 6,C 7,N 8) 109.45 -0.031754 3.67 113.11 + 44. A(C 5,N 8,C 7) 107.40 0.021978 -2.78 104.63 + 45. A(H 15,C 13,H 16) 109.47 0.002098 -0.36 109.11 + 46. A(H 14,C 13,H 16) 109.47 -0.001657 0.26 109.73 + 47. A(N 0,C 13,H 16) 109.47 -0.003284 0.45 109.92 + 48. A(H 14,C 13,H 15) 109.47 -0.003389 0.53 110.01 + 49. A(N 0,C 13,H 15) 109.47 0.000553 -0.09 109.38 + 50. A(N 0,C 13,H 14) 109.47 0.005678 -0.79 108.68 + 51. D(N 2,C 1,N 0,C 3) 19.11 0.004015 -1.94 17.17 + 52. D(N 2,C 1,N 0,C 13) -160.89 0.005574 -2.70 -163.59 + 53. D(O 10,C 1,N 0,C 13) 14.41 0.002564 -1.47 12.94 + 54. D(O 10,C 1,N 0,C 3) -165.59 0.001005 -0.71 -166.30 + 55. D(H 17,N 2,C 1,N 0) 160.49 -0.005154 2.30 162.79 + 56. D(C 5,N 2,C 1,N 0) -19.51 -0.004139 2.08 -17.43 + 57. D(C 5,N 2,C 1,O 10) 165.17 -0.000889 0.83 166.00 + 58. D(H 17,N 2,C 1,O 10) -14.83 -0.001904 1.05 -13.78 + 59. D(O 11,C 3,N 0,C 13) -8.45 -0.001440 1.28 -7.17 + 60. D(O 11,C 3,N 0,C 1) 171.55 0.000119 0.52 172.07 + 61. D(C 4,C 3,N 0,C 1) -9.33 0.000384 0.73 -8.60 + 62. D(C 4,C 3,N 0,C 13) 170.67 -0.001175 1.49 172.16 + 63. D(N 6,C 4,C 3,N 0) -178.57 -0.001567 0.79 -177.78 + 64. D(C 5,C 4,C 3,O 11) -179.42 0.001612 -0.31 -179.73 + 65. D(C 5,C 4,C 3,N 0) 1.52 0.001342 -0.54 0.98 + 66. D(N 6,C 4,C 3,O 11) 0.48 -0.001297 1.02 1.50 + 67. D(N 8,C 5,C 4,N 6) -0.30 0.000204 -0.70 -1.01 + 68. D(N 2,C 5,C 4,N 6) 176.76 0.000167 -0.17 176.59 + 69. D(N 2,C 5,C 4,C 3) -3.32 -0.002092 0.87 -2.45 + 70. D(N 8,C 5,N 2,H 17) 8.53 0.000481 -0.69 7.85 + 71. D(N 8,C 5,N 2,C 1) -171.47 -0.000534 -0.47 -171.93 + 72. D(N 8,C 5,C 4,C 3) 179.62 -0.002055 0.33 179.96 + 73. D(C 4,C 5,N 2,H 17) -167.96 0.001264 -1.41 -169.37 + 74. D(C 4,C 5,N 2,C 1) 12.04 0.000249 -1.19 10.85 + 75. D(H 12,N 6,C 4,C 5) 120.17 -0.010062 4.88 125.05 + 76. D(H 12,N 6,C 4,C 3) -59.75 -0.007541 3.73 -56.02 + 77. D(C 7,N 6,C 4,C 5) 0.37 -0.001896 1.90 2.28 + 78. D(C 7,N 6,C 4,C 3) -179.54 0.000626 0.75 -178.79 + 79. D(H 9,C 7,N 6,C 4) 179.96 -0.001296 0.10 180.07 + 80. D(N 8,C 7,N 6,H 12) -120.11 0.010943 -5.43 -125.54 + 81. D(N 8,C 7,N 6,C 4) -0.32 0.003217 -2.50 -2.82 + 82. D(H 9,C 7,N 6,H 12) 60.17 0.006430 -2.83 57.35 + 83. D(C 5,N 8,C 7,H 9) 179.85 0.001289 -0.49 179.36 + 84. D(C 5,N 8,C 7,N 6) 0.13 -0.003128 2.04 2.16 + 85. D(C 7,N 8,C 5,C 4) 0.12 0.001810 -0.81 -0.69 + 86. D(C 7,N 8,C 5,N 2) -176.75 0.002017 -1.39 -178.14 + 87. D(H 16,C 13,N 0,C 1) -120.00 0.000041 0.12 -119.88 + 88. D(H 15,C 13,N 0,C 3) -60.00 0.000658 -0.39 -60.39 + 89. D(H 15,C 13,N 0,C 1) 120.00 -0.000857 0.35 120.35 + 90. D(H 14,C 13,N 0,C 3) -180.00 0.000993 -0.51 -180.51 + 91. D(H 14,C 13,N 0,C 1) -0.00 -0.000522 0.23 0.23 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.253 %) +Internal coordinates : 0.000 s ( 1.399 %) +B/P matrices and projection : 0.001 s (26.027 %) +Hessian update/contruction : 0.000 s ( 9.968 %) +Making the step : 0.001 s (38.968 %) +Converting the step to Cartesian: 0.000 s ( 3.031 %) +Storing new data : 0.000 s ( 2.244 %) +Checking convergence : 0.000 s ( 1.078 %) +Final printing : 0.001 s (16.001 %) +Total time : 0.003 s + +Time for energy+gradient : 30.839 s +Time for complete geometry iter : 31.025 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.546863 0.678031 -0.232992 + C 1.694697 -0.740022 -0.238453 + N 0.521377 -1.525465 -0.343957 + C 0.316982 1.361768 0.024953 + C -0.809045 0.457262 0.085887 + C -0.692314 -0.922068 -0.068468 + N -2.171006 0.710434 0.272377 + C -2.773473 -0.544733 0.268482 + N -1.911738 -1.538917 0.035975 + H -3.849818 -0.708421 0.392131 + O 2.796656 -1.268081 -0.218475 + O 0.288664 2.581030 0.156363 + H -2.359600 1.239008 1.139644 + C 2.728105 1.488934 -0.491229 + H 3.582208 0.821804 -0.659832 + H 2.555756 2.112081 -1.381464 + H 2.930798 2.140938 0.370999 + H 0.581898 -2.507420 -0.612895 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.923148 1.281293 -0.440292 + 1 C 6.0000 0 12.011 3.202513 -1.398440 -0.450611 + 2 N 7.0000 0 14.007 0.985259 -2.882710 -0.649985 + 3 C 6.0000 0 12.011 0.599010 2.573369 0.047155 + 4 C 6.0000 0 12.011 -1.528873 0.864099 0.162304 + 5 C 6.0000 0 12.011 -1.308285 -1.742456 -0.129386 + 6 N 7.0000 0 14.007 -4.102607 1.342525 0.514719 + 7 C 6.0000 0 12.011 -5.241105 -1.029396 0.507357 + 8 N 7.0000 0 14.007 -3.612661 -2.908131 0.067982 + 9 H 1.0000 0 1.008 -7.275102 -1.338721 0.741021 + 10 O 8.0000 0 15.999 5.284914 -2.396325 -0.412858 + 11 O 8.0000 0 15.999 0.545495 4.877441 0.295483 + 12 H 1.0000 0 1.008 -4.458999 2.341386 2.153616 + 13 C 6.0000 0 12.011 5.155371 2.813678 -0.928288 + 14 H 1.0000 0 1.008 6.769392 1.552985 -1.246902 + 15 H 1.0000 0 1.008 4.829679 3.991254 -2.610588 + 16 H 1.0000 0 1.008 5.538406 4.045787 0.701087 + 17 H 1.0000 0 1.008 1.099628 -4.738337 -1.158203 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.425748943667 0.00000000 0.00000000 + N 2 1 0 1.415885146113 117.78158378 0.00000000 + C 1 2 3 1.430608361853 124.41516583 17.18597239 + C 4 1 2 1.445608019706 112.22215636 351.41915389 + C 3 2 1 1.383122583789 118.05514223 342.55739918 + N 5 4 1 1.397788446676 130.63673396 182.20213951 + C 7 5 4 1.392273344235 104.94967552 181.18290628 + N 8 7 5 1.336057474214 113.09317269 357.14506992 + H 8 7 5 1.095719669119 124.01652759 180.04657180 + O 2 1 3 1.222112192140 121.54618798 176.51850819 + O 4 1 2 1.226650236744 120.94525441 172.07900385 + H 7 5 4 1.033010452152 112.49343271 303.96609710 + C 1 2 3 1.455878179910 117.98052238 196.42134106 + H 14 1 2 1.096805138226 108.68121173 0.21811614 + H 14 1 2 1.100242617327 109.38311311 120.33585402 + H 14 1 2 1.099832409833 109.91750016 240.11609903 + H 3 2 1 1.019914913767 120.30242279 162.76860241 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.694275039258 0.00000000 0.00000000 + N 2 1 0 2.675635163240 117.78158378 0.00000000 + C 1 2 3 2.703458008799 124.41516583 17.18597239 + C 4 1 2 2.731803254244 112.22215636 351.41915389 + C 3 2 1 2.613722893003 118.05514223 342.55739918 + N 5 4 1 2.641437357376 130.63673396 182.20213951 + C 7 5 4 2.631015324162 104.94967552 181.18290628 + N 8 7 5 2.524782725442 113.09317269 357.14506992 + H 8 7 5 2.070610094186 124.01652759 180.04657180 + O 2 1 3 2.309457348070 121.54618798 176.51850819 + O 4 1 2 2.318033009555 120.94525441 172.07900385 + H 7 5 4 1.952106848046 112.49343271 303.96609710 + C 1 2 3 2.751211044381 117.98052238 196.42134106 + H 14 1 2 2.072661333524 108.68121173 0.21811614 + H 14 1 2 2.079157227616 109.38311311 120.33585402 + H 14 1 2 2.078382047796 109.91750016 240.11609903 + H 3 2 1 1.927359866922 120.30242279 162.76860241 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3645 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9593 + la=0 lb=0: 1037 shell pairs + la=1 lb=0: 1297 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 324 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 696.838584282801 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.203e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91566 +Total number of batches ... 1441 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5087 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6352648785263000 0.00e+00 3.87e-04 6.12e-03 1.69e-02 0.700 1.3 + 2 -600.6367225098184690 -1.46e-03 3.30e-04 5.44e-03 1.30e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6377713503783298 -1.05e-03 2.43e-04 4.07e-03 9.35e-03 0.700 1.1 + 4 -600.6384937073090668 -7.22e-04 5.85e-04 9.63e-03 6.65e-03 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6401933234068338 -1.70e-03 4.51e-05 1.38e-03 9.90e-04 1.1 + *** Restarting incremental Fock matrix formation *** + 6 -600.6401967940190616 -3.47e-06 7.13e-05 2.39e-03 2.75e-04 1.3 + 7 -600.6401792175923902 1.76e-05 5.57e-05 1.89e-03 7.79e-04 1.0 + 8 -600.6401993001180699 -2.01e-05 2.69e-05 7.84e-04 9.43e-05 1.0 + 9 -600.6401977180424865 1.58e-06 1.90e-05 4.91e-04 2.09e-04 1.0 + 10 -600.6401998068571402 -2.09e-06 1.12e-05 3.19e-04 5.78e-05 1.0 + 11 -600.6401994629110277 3.44e-07 8.00e-06 2.21e-04 1.18e-04 1.0 + 12 -600.6401998756281273 -4.13e-07 3.19e-06 9.19e-05 1.42e-05 0.9 + 13 -600.6401998398335991 3.58e-08 2.22e-06 7.04e-05 2.93e-05 0.9 + 14 -600.6401998824638895 -4.26e-08 8.04e-07 2.69e-05 3.53e-06 0.9 + 15 -600.6401998808704548 1.59e-09 5.66e-07 1.94e-05 7.69e-06 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.64019988647885 Eh -16344.25076 eV + +Components: +Nuclear Repulsion : 696.83858428280121 Eh 18961.94188 eV +Electronic Energy : -1297.47878416928006 Eh -35306.19265 eV +One Electron Energy: -2200.02761363751961 Eh -59865.79489 eV +Two Electron Energy: 902.54882946823955 Eh 24559.60224 eV + +Virial components: +Potential Energy : -1195.74119660077781 Eh -32537.77215 eV +Kinetic Energy : 595.10099671429896 Eh 16193.52138 eV +Virial Ratio : 2.00930800520040 + +DFT components: +N(Alpha) : 43.000023648951 electrons +N(Beta) : 43.000023648951 electrons +N(Total) : 86.000047297901 electrons +E(X) : -75.919179587432 Eh +E(C) : -2.943984512018 Eh +E(XC) : -78.863164099450 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.5934e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9434e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.6609e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.9014e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.6860e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1854e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 16 sec +Finished LeanSCF after 16.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021574321 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.661774207223 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) +XC gradient ... done ( 5.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000304596 0.000149814 -0.000032302 + 2 C : 0.000330143 -0.000235596 -0.000030726 + 3 N : 0.000140185 -0.000388415 -0.000056868 + 4 C : 0.000040298 0.000389977 0.000030474 + 5 C : -0.000343574 0.000026778 0.000047376 + 6 C : -0.000374781 -0.000164395 0.000027521 + 7 N : -0.000406829 0.000072717 0.000018527 + 8 C : -0.000222178 -0.000056025 0.000035797 + 9 N : -0.000325208 -0.000270280 0.000005256 + 10 H : -0.000083694 -0.000018752 0.000007829 + 11 O : 0.000349765 -0.000275796 -0.000005447 + 12 O : 0.000009023 0.000486244 0.000049767 + 13 H : -0.000097173 0.000062741 0.000087385 + 14 C : 0.000391250 0.000264573 -0.000075657 + 15 H : 0.000089734 0.000022052 -0.000016043 + 16 H : 0.000077057 0.000075180 -0.000048993 + 17 H : 0.000081021 0.000072369 0.000011400 + 18 H : 0.000040365 -0.000213187 -0.000055294 + +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 ... 0.0014431259 +RMS gradient ... 0.0001963846 +MAX gradient ... 0.0004862440 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.017895520 0.017506118 -0.000957991 + 2 C : -0.009899206 0.007495243 0.007928883 + 3 N : 0.008467499 -0.027777941 -0.008762893 + 4 C : -0.003657681 -0.004978401 0.001263132 + 5 C : -0.006242471 0.010024092 -0.000294428 + 6 C : 0.001269363 0.001452463 0.010311374 + 7 N : -0.001310161 0.006249488 -0.021763118 + 8 C : -0.020452906 0.012423375 0.005270971 + 9 N : 0.008588810 -0.002833207 0.004452135 + 10 H : 0.001593592 -0.003515029 -0.003027706 + 11 O : -0.001077423 0.001804598 0.003609896 + 12 O : 0.000528804 -0.002757098 0.000383746 + 13 H : 0.008499611 -0.013449473 0.011842737 + 14 C : 0.002083226 0.002239048 -0.005305845 + 15 H : -0.002101105 0.003884378 -0.000298470 + 16 H : 0.001197435 -0.004367416 0.002741084 + 17 H : -0.001334953 -0.004451673 -0.002429010 + 18 H : -0.004047955 0.001051435 -0.004964497 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001176176 -0.0000508660 0.0001577101 + +Norm of the Cartesian gradient ... 0.0621953257 +RMS gradient ... 0.0084637118 +MAX gradient ... 0.0277779406 + +------- +TIMINGS +------- + +Total SCF gradient time .... 7.825 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.296 sec ( 3.8%) +RI-J Coulomb gradient .... 1.592 sec ( 20.3%) +XC gradient .... 5.907 sec ( 75.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.661774207 Eh +Current gradient norm .... 0.062195326 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 .... 0.895387613 +Lowest eigenvalues of augmented Hessian: + -0.014814095 0.015963654 0.016656289 0.016813873 0.016996216 +Length of the computed step .... 0.497312635 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.014964 + iter: 5 x= 0.000588 g= 229.592161 f(x)= 1.374450 + iter: 10 x= -0.045121 g= 2.382687 f(x)= 0.006214 +The output lambda is .... -0.045275 (14 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0314485451 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0473396617 RMS(Int)= 0.0316189324 + Iter 5: RMS(Cart)= 0.0000002758 RMS(Int)= 0.0000002389 +done +Storing new coordinates .... done +The predicted energy change is .... -0.007212919 +Previously predicted energy change .... -0.017692445 +Actually observed energy change .... -0.020176456 +Ratio of predicted to observed change .... 1.140399507 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0201764556 0.0000050000 NO + RMS gradient 0.0046007139 0.0001000000 NO + MAX gradient 0.0120565220 0.0003000000 NO + RMS step 0.0314485451 0.0020000000 NO + MAX step 0.1119233274 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0167 Max(Angles) 3.30 + Max(Dihed) 6.41 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4257 0.006732 -0.0104 1.4154 + 2. B(N 2,C 1) 1.4159 0.010659 -0.0167 1.3992 + 3. B(C 3,N 0) 1.4306 0.002424 -0.0037 1.4269 + 4. B(C 4,C 3) 1.4456 0.001796 -0.0031 1.4425 + 5. B(C 5,C 4) 1.3928 0.005772 -0.0071 1.3857 + 6. B(C 5,N 2) 1.3831 0.009782 -0.0149 1.3683 + 7. B(N 6,C 4) 1.3978 -0.001275 0.0006 1.3984 + 8. B(C 7,N 6) 1.3923 -0.000816 0.0003 1.3926 + 9. B(N 8,C 7) 1.3361 0.010534 -0.0132 1.3229 + 10. B(N 8,C 5) 1.3705 0.002154 -0.0027 1.3679 + 11. B(H 9,C 7) 1.0957 -0.001382 0.0027 1.0984 + 12. B(O 10,C 1) 1.2221 -0.001692 0.0011 1.2232 + 13. B(O 11,C 3) 1.2267 -0.002712 0.0023 1.2289 + 14. B(H 12,N 6) 1.0330 0.001509 -0.0026 1.0305 + 15. B(C 13,N 0) 1.4559 -0.000690 0.0010 1.4569 + 16. B(H 14,C 13) 1.0968 -0.003951 0.0075 1.1043 + 17. B(H 15,C 13) 1.1002 -0.004879 0.0092 1.1094 + 18. B(H 16,C 13) 1.0998 -0.004792 0.0090 1.1088 + 19. B(H 17,N 2) 1.0199 0.000056 -0.0003 1.0196 + 20. A(C 1,N 0,C 13) 117.98 0.003085 -0.70 117.28 + 21. A(C 3,N 0,C 13) 117.60 0.006694 -1.42 116.18 + 22. A(C 1,N 0,C 3) 124.42 -0.009765 2.12 126.53 + 23. A(N 2,C 1,O 10) 120.58 -0.004548 0.85 121.43 + 24. A(N 0,C 1,N 2) 117.78 0.012030 -2.15 115.63 + 25. A(N 0,C 1,O 10) 121.55 -0.007585 1.39 122.94 + 26. A(C 5,N 2,H 17) 121.64 0.002560 -0.50 121.14 + 27. A(C 1,N 2,H 17) 120.30 0.009499 -2.03 118.27 + 28. A(C 1,N 2,C 5) 118.06 -0.012057 2.53 120.58 + 29. A(N 0,C 3,C 4) 112.22 0.005234 -0.92 111.30 + 30. A(C 4,C 3,O 11) 126.83 -0.002200 0.39 127.22 + 31. A(N 0,C 3,O 11) 120.95 -0.003035 0.54 121.49 + 32. A(C 3,C 4,N 6) 130.64 0.000326 0.03 130.67 + 33. A(C 3,C 4,C 5) 123.34 0.000678 -0.08 123.27 + 34. A(C 5,C 4,N 6) 106.01 -0.000981 0.05 106.06 + 35. A(N 2,C 5,C 4) 121.85 0.003043 -0.59 121.26 + 36. A(C 4,C 5,N 8) 111.27 -0.003241 0.67 111.94 + 37. A(N 2,C 5,N 8) 126.84 0.000178 -0.04 126.80 + 38. A(C 7,N 6,H 12) 112.62 -0.007462 3.12 115.74 + 39. A(C 4,N 6,H 12) 112.49 -0.007911 3.30 115.79 + 40. A(C 4,N 6,C 7) 104.95 0.007944 -1.16 103.79 + 41. A(N 8,C 7,H 9) 122.82 0.000363 0.14 122.96 + 42. A(N 6,C 7,H 9) 124.02 0.008395 -1.59 122.42 + 43. A(N 6,C 7,N 8) 113.09 -0.008660 1.42 114.51 + 44. A(C 5,N 8,C 7) 104.61 0.004970 -1.01 103.60 + 45. A(H 15,C 13,H 16) 109.11 0.002367 -0.67 108.44 + 46. A(H 14,C 13,H 16) 109.73 -0.000661 0.19 109.92 + 47. A(N 0,C 13,H 16) 109.92 -0.002456 0.51 110.43 + 48. A(H 14,C 13,H 15) 110.00 -0.001663 0.47 110.47 + 49. A(N 0,C 13,H 15) 109.38 -0.000345 0.06 109.45 + 50. A(N 0,C 13,H 14) 108.68 0.002729 -0.56 108.12 + 51. D(N 2,C 1,N 0,C 3) 17.19 0.003430 -2.99 14.20 + 52. D(N 2,C 1,N 0,C 13) -163.58 0.004732 -3.97 -167.55 + 53. D(O 10,C 1,N 0,C 13) 12.94 0.002664 -2.53 10.41 + 54. D(O 10,C 1,N 0,C 3) -166.30 0.001362 -1.54 -167.84 + 55. D(H 17,N 2,C 1,N 0) 162.77 -0.004107 3.52 166.28 + 56. D(C 5,N 2,C 1,N 0) -17.44 -0.003611 3.27 -14.17 + 57. D(C 5,N 2,C 1,O 10) 166.00 -0.001446 1.81 167.81 + 58. D(H 17,N 2,C 1,O 10) -13.79 -0.001941 2.05 -11.73 + 59. D(O 11,C 3,N 0,C 13) -7.16 -0.001491 1.78 -5.37 + 60. D(O 11,C 3,N 0,C 1) 172.08 -0.000219 0.80 172.88 + 61. D(C 4,C 3,N 0,C 1) -8.58 -0.000285 1.10 -7.48 + 62. D(C 4,C 3,N 0,C 13) 172.18 -0.001557 2.08 174.26 + 63. D(N 6,C 4,C 3,N 0) -177.80 -0.000860 0.84 -176.95 + 64. D(C 5,C 4,C 3,O 11) -179.71 0.000727 -0.11 -179.82 + 65. D(C 5,C 4,C 3,N 0) 1.00 0.000800 -0.43 0.57 + 66. D(N 6,C 4,C 3,O 11) 1.50 -0.000933 1.16 2.66 + 67. D(N 8,C 5,C 4,N 6) -1.04 0.000160 -0.89 -1.92 + 68. D(N 2,C 5,C 4,N 6) 176.59 -0.000342 0.03 176.62 + 69. D(N 2,C 5,C 4,C 3) -2.46 -0.001662 1.03 -1.43 + 70. D(N 8,C 5,N 2,H 17) 7.84 0.001114 -1.16 6.68 + 71. D(N 8,C 5,N 2,C 1) -171.94 0.000597 -0.91 -172.86 + 72. D(N 8,C 5,C 4,C 3) 179.91 -0.001160 0.11 180.02 + 73. D(C 4,C 5,N 2,H 17) -169.39 0.001766 -2.26 -171.65 + 74. D(C 4,C 5,N 2,C 1) 10.82 0.001249 -2.01 8.81 + 75. D(H 12,N 6,C 4,C 5) 125.01 -0.008766 6.24 131.26 + 76. D(H 12,N 6,C 4,C 3) -56.03 -0.007310 5.14 -50.89 + 77. D(C 7,N 6,C 4,C 5) 2.23 -0.000244 1.28 3.51 + 78. D(C 7,N 6,C 4,C 3) -178.82 0.001212 0.18 -178.64 + 79. D(H 9,C 7,N 6,C 4) -179.95 -0.001378 0.08 -179.88 + 80. D(N 8,C 7,N 6,H 12) -125.56 0.009524 -6.41 -131.97 + 81. D(N 8,C 7,N 6,C 4) -2.85 0.000716 -1.34 -4.20 + 82. D(H 9,C 7,N 6,H 12) 57.35 0.007429 -4.99 52.35 + 83. D(C 5,N 8,C 7,H 9) 179.34 0.001627 -0.62 178.72 + 84. D(C 5,N 8,C 7,N 6) 2.20 -0.000711 0.79 2.99 + 85. D(C 7,N 8,C 5,C 4) -0.66 0.000241 0.10 -0.57 + 86. D(C 7,N 8,C 5,N 2) -178.14 0.000696 -0.86 -179.00 + 87. D(H 16,C 13,N 0,C 1) -119.88 0.000305 0.10 -119.78 + 88. D(H 15,C 13,N 0,C 3) -60.38 0.000202 -0.37 -60.75 + 89. D(H 15,C 13,N 0,C 1) 120.34 -0.000883 0.57 120.91 + 90. D(H 14,C 13,N 0,C 3) 179.51 0.000784 -0.64 178.87 + 91. D(H 14,C 13,N 0,C 1) 0.22 -0.000301 0.30 0.52 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.739 %) +Internal coordinates : 0.000 s ( 1.706 %) +B/P matrices and projection : 0.001 s (26.691 %) +Hessian update/contruction : 0.000 s (10.233 %) +Making the step : 0.001 s (38.459 %) +Converting the step to Cartesian: 0.000 s ( 2.928 %) +Storing new data : 0.000 s ( 1.222 %) +Checking convergence : 0.000 s ( 1.393 %) +Final printing : 0.001 s (16.629 %) +Total time : 0.004 s + +Time for energy+gradient : 25.669 s +Time for complete geometry iter : 25.698 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.530707 0.656198 -0.247604 + C 1.701299 -0.748514 -0.280404 + N 0.521642 -1.498978 -0.335603 + C 0.317218 1.358171 0.018174 + C -0.804755 0.454625 0.091875 + C -0.686903 -0.916788 -0.066148 + N -2.168080 0.707188 0.274356 + C -2.741058 -0.562176 0.288800 + N -1.893922 -1.549643 0.049045 + H -3.820794 -0.719141 0.415399 + O 2.800435 -1.285006 -0.299811 + O 0.297945 2.579775 0.150486 + H -2.407145 1.313939 1.072185 + C 2.712952 1.477768 -0.470939 + H 3.571396 0.804731 -0.642630 + H 2.548464 2.129750 -1.353343 + H 2.908593 2.122147 0.409973 + H 0.589017 -2.487883 -0.574763 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.892618 1.240035 -0.467904 + 1 C 6.0000 0 12.011 3.214989 -1.414487 -0.529887 + 2 N 7.0000 0 14.007 0.985761 -2.832658 -0.634198 + 3 C 6.0000 0 12.011 0.599455 2.566571 0.034343 + 4 C 6.0000 0 12.011 -1.520767 0.859117 0.173618 + 5 C 6.0000 0 12.011 -1.298059 -1.732477 -0.125001 + 6 N 7.0000 0 14.007 -4.097078 1.336391 0.518459 + 7 C 6.0000 0 12.011 -5.179849 -1.062358 0.545754 + 8 N 7.0000 0 14.007 -3.578994 -2.928401 0.092681 + 9 H 1.0000 0 1.008 -7.220253 -1.358979 0.784990 + 10 O 8.0000 0 15.999 5.292056 -2.428309 -0.566561 + 11 O 8.0000 0 15.999 0.563034 4.875069 0.284377 + 12 H 1.0000 0 1.008 -4.548845 2.482986 2.026136 + 13 C 6.0000 0 12.011 5.126737 2.792577 -0.889946 + 14 H 1.0000 0 1.008 6.748960 1.520720 -1.214395 + 15 H 1.0000 0 1.008 4.815899 4.024645 -2.557447 + 16 H 1.0000 0 1.008 5.496444 4.010276 0.774737 + 17 H 1.0000 0 1.008 1.113080 -4.701418 -1.086145 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.415413367830 0.00000000 0.00000000 + N 2 1 0 1.399225870157 115.56851326 0.00000000 + C 1 2 3 1.426870483376 126.51719213 14.26723546 + C 4 1 2 1.442446179588 111.27577335 352.59335452 + C 3 2 1 1.368259305920 120.57637671 345.78043246 + N 5 4 1 1.398478538526 130.67861469 183.01104959 + C 7 5 4 1.392765534733 103.75737560 181.35924778 + N 8 7 5 1.322956797375 114.51712838 355.80737659 + H 8 7 5 1.098405017877 122.40088290 180.10832812 + O 2 1 3 1.223233615293 122.95181188 177.90604078 + O 4 1 2 1.228900310029 121.49597129 172.91739946 + H 7 5 4 1.030451126283 115.69226609 309.14347645 + C 1 2 3 1.456900066656 117.27731624 192.50165495 + H 14 1 2 1.104256502392 108.11776818 0.48526564 + H 14 1 2 1.109402359595 109.45211746 120.87445375 + H 14 1 2 1.108830651349 110.43241668 240.20214371 + H 3 2 1 1.019642470549 118.27598956 166.19099557 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.674743631490 0.00000000 0.00000000 + N 2 1 0 2.644153694094 115.56851326 0.00000000 + C 1 2 3 2.696394442157 126.51719213 14.26723546 + C 4 1 2 2.725828242342 111.27577335 352.59335452 + C 3 2 1 2.585635368377 120.57637671 345.78043246 + N 5 4 1 2.642741441981 130.67861469 183.01104959 + C 7 5 4 2.631945429410 103.75737560 181.35924778 + N 8 7 5 2.500026034049 114.51712838 355.80737659 + H 8 7 5 2.075684667912 122.40088290 180.10832812 + O 2 1 3 2.311576530711 122.95181188 177.90604078 + O 4 1 2 2.322285031845 121.49597129 172.91739946 + H 7 5 4 1.947270423065 115.69226609 309.14347645 + C 1 2 3 2.753142130471 117.27731624 192.50165495 + H 14 1 2 2.086742371123 108.11776818 0.48526564 + H 14 1 2 2.096466631960 109.45211746 120.87445375 + H 14 1 2 2.095386259947 110.43241668 240.20214371 + H 3 2 1 1.926845023853 118.27598956 166.19099557 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3647 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9610 + la=0 lb=0: 1037 shell pairs + la=1 lb=0: 1297 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 488 shell pairs + la=2 lb=1: 325 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.036979026163 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.023e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91547 +Total number of batches ... 1441 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.6 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6437070639136664 0.00e+00 3.12e-04 7.47e-03 2.29e-02 0.700 1.3 + 2 -600.6448825682922461 -1.18e-03 2.77e-04 6.76e-03 1.77e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6457666660631958 -8.84e-04 2.09e-04 4.89e-03 1.29e-02 0.700 1.1 + 4 -600.6463851664183267 -6.19e-04 5.04e-04 1.19e-02 9.16e-03 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6478354980132508 -1.45e-03 2.40e-05 4.82e-04 3.26e-04 1.1 + *** Restarting incremental Fock matrix formation *** + 6 -600.6478364872920110 -9.89e-07 2.82e-05 7.31e-04 1.22e-04 1.3 + 7 -600.6478347653300034 1.72e-06 1.91e-05 6.50e-04 2.76e-04 1.0 + 8 -600.6478370956068602 -2.33e-06 1.26e-05 3.16e-04 5.01e-05 1.0 + 9 -600.6478367779585597 3.18e-07 8.47e-06 2.07e-04 7.81e-05 1.0 + 10 -600.6478372168970736 -4.39e-07 4.40e-06 1.14e-04 1.85e-05 1.0 + 11 -600.6478371601673416 5.67e-08 3.04e-06 7.77e-05 3.28e-05 0.9 + 12 -600.6478372287327829 -6.86e-08 1.57e-06 4.49e-05 6.07e-06 0.9 + 13 -600.6478372246325534 4.10e-09 1.15e-06 3.07e-05 1.62e-05 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.64783723617722 Eh -16344.45859 eV + +Components: +Nuclear Repulsion : 699.03697902616261 Eh 19021.76325 eV +Electronic Energy : -1299.68481626233961 Eh -35366.22183 eV +One Electron Energy: -2204.35739022676262 Eh -59983.61410 eV +Two Electron Energy: 904.67257396442290 Eh 24617.39226 eV + +Virial components: +Potential Energy : -1195.84885459981660 Eh -32540.70167 eV +Kinetic Energy : 595.20101736363949 Eh 16196.24308 eV +Virial Ratio : 2.00915122742341 + +DFT components: +N(Alpha) : 43.000017393276 electrons +N(Beta) : 43.000017393276 electrons +N(Total) : 86.000034786553 electrons +E(X) : -75.943708225221 Eh +E(C) : -2.946640159306 Eh +E(XC) : -78.890348384528 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.1002e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0688e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1473e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2590e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6219e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.3085e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 14.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021646121 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.669483357149 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) +XC gradient ... done ( 6.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000297679 0.000141129 -0.000035297 + 2 C : 0.000325117 -0.000235242 -0.000040078 + 3 N : 0.000136482 -0.000374383 -0.000055904 + 4 C : 0.000041861 0.000384806 0.000028877 + 5 C : -0.000407093 -0.000018774 0.000055874 + 6 C : -0.000560780 -0.000103744 0.000066775 + 7 N : -0.000386960 0.000043357 0.000011572 + 8 C : 0.000011997 -0.000051461 0.000001345 + 9 N : -0.000322861 -0.000274050 0.000008946 + 10 H : -0.000076939 -0.000018539 0.000008106 + 11 O : 0.000348537 -0.000276029 -0.000019834 + 12 O : 0.000013938 0.000488710 0.000048690 + 13 H : -0.000101170 0.000073025 0.000087297 + 14 C : 0.000390908 0.000267417 -0.000068350 + 15 H : 0.000089351 0.000021956 -0.000015086 + 16 H : 0.000076483 0.000075262 -0.000045167 + 17 H : 0.000080754 0.000072164 0.000012731 + 18 H : 0.000042697 -0.000215605 -0.000050499 + +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 ... 0.0014835216 +RMS gradient ... 0.0002018817 +MAX gradient ... 0.0005607800 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.003788481 0.003549701 -0.000809120 + 2 C : -0.005616667 0.003215737 0.003443465 + 3 N : 0.001661099 -0.005912740 -0.002643244 + 4 C : -0.000198234 -0.003413559 0.000337042 + 5 C : -0.001460212 -0.001485971 -0.000846925 + 6 C : 0.000622681 0.000294242 0.006896920 + 7 N : -0.004747994 0.014162277 -0.018716437 + 8 C : 0.002109054 0.000231848 0.002809434 + 9 N : 0.001762534 0.000185529 0.004228033 + 10 H : 0.000263359 -0.002505603 -0.002918958 + 11 O : -0.000180414 0.000365645 0.003971769 + 12 O : -0.000216294 0.001032767 0.000855300 + 13 H : 0.006149812 -0.009643429 0.011096020 + 14 C : -0.002664257 -0.001077847 -0.002853424 + 15 H : 0.000998095 -0.000073704 -0.000418892 + 16 H : -0.000148331 -0.000441052 -0.001589202 + 17 H : 0.000233199 -0.000346923 0.001401919 + 18 H : -0.002355912 0.001863081 -0.004243698 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001142831 0.0000154830 0.0000785991 + +Norm of the Cartesian gradient ... 0.0336731029 +RMS gradient ... 0.0045823289 +MAX gradient ... 0.0187164366 + +------- +TIMINGS +------- + +Total SCF gradient time .... 7.982 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.291 sec ( 3.6%) +RI-J Coulomb gradient .... 1.626 sec ( 20.4%) +XC gradient .... 6.036 sec ( 75.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.669483357 Eh +Current gradient norm .... 0.033673103 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 .... 0.885903517 +Lowest eigenvalues of augmented Hessian: + -0.008857177 0.015964061 0.016655388 0.016814608 0.017059588 +Length of the computed step .... 0.523611815 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.014890 + iter: 5 x= 0.007189 g= 1078.993142 f(x)= 3.307346 + iter: 10 x= -0.013566 g= 12.999383 f(x)= 0.012374 +The output lambda is .... -0.013612 (14 iterations) +The final length of the internal step .... 0.450000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0471728177 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0734455420 RMS(Int)= 0.9297737053 + Iter 5: RMS(Cart)= 0.0000024384 RMS(Int)= 0.0000021700 +done +Storing new coordinates .... done +The predicted energy change is .... -0.005246963 +Previously predicted energy change .... -0.007212919 +Actually observed energy change .... -0.007709150 +Ratio of predicted to observed change .... 1.068797446 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0077091499 0.0000050000 NO + RMS gradient 0.0021537178 0.0001000000 NO + MAX gradient 0.0075443455 0.0003000000 NO + RMS step 0.0471728177 0.0020000000 NO + MAX step 0.1686737149 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0047 Max(Angles) 3.92 + Max(Dihed) 9.66 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4154 -0.000825 -0.0020 1.4134 + 2. B(N 2,C 1) 1.3992 -0.000366 -0.0047 1.3946 + 3. B(C 3,N 0) 1.4269 -0.001491 0.0007 1.4276 + 4. B(C 4,C 3) 1.4424 -0.001262 -0.0000 1.4424 + 5. B(C 5,C 4) 1.3855 -0.000220 -0.0021 1.3834 + 6. B(C 5,N 2) 1.3683 -0.002158 -0.0027 1.3656 + 7. B(N 6,C 4) 1.3985 -0.002147 0.0009 1.3994 + 8. B(C 7,N 6) 1.3928 0.001886 -0.0036 1.3892 + 9. B(N 8,C 7) 1.3230 -0.001703 -0.0026 1.3203 + 10. B(N 8,C 5) 1.3677 -0.003129 0.0036 1.3713 + 11. B(H 9,C 7) 1.0984 -0.000237 0.0012 1.0996 + 12. B(O 10,C 1) 1.2232 -0.000385 0.0005 1.2237 + 13. B(O 11,C 3) 1.2289 0.001122 0.0001 1.2290 + 14. B(H 12,N 6) 1.0305 0.001485 -0.0033 1.0271 + 15. B(C 13,N 0) 1.4569 -0.001847 0.0034 1.4603 + 16. B(H 14,C 13) 1.1043 0.000887 0.0021 1.1064 + 17. B(H 15,C 13) 1.1094 0.001027 0.0025 1.1119 + 18. B(H 16,C 13) 1.1088 0.000952 0.0026 1.1114 + 19. B(H 17,N 2) 1.0196 -0.000967 0.0010 1.0206 + 20. A(C 1,N 0,C 13) 117.28 0.000128 -0.39 116.89 + 21. A(C 3,N 0,C 13) 116.18 0.002186 -1.05 115.13 + 22. A(C 1,N 0,C 3) 126.52 -0.002295 1.43 127.94 + 23. A(N 2,C 1,O 10) 121.45 -0.001373 0.43 121.87 + 24. A(N 0,C 1,N 2) 115.57 0.003622 -1.16 114.41 + 25. A(N 0,C 1,O 10) 122.95 -0.002274 0.78 123.73 + 26. A(C 5,N 2,H 17) 121.15 0.000036 -0.27 120.88 + 27. A(C 1,N 2,H 17) 118.28 0.003537 -1.61 116.66 + 28. A(C 1,N 2,C 5) 120.58 -0.003572 1.88 122.46 + 29. A(N 0,C 3,C 4) 111.28 -0.000106 -0.29 110.98 + 30. A(C 4,C 3,O 11) 127.23 -0.000310 0.19 127.42 + 31. A(N 0,C 3,O 11) 121.50 0.000414 0.11 121.60 + 32. A(C 3,C 4,N 6) 130.68 -0.001111 0.35 131.03 + 33. A(C 3,C 4,C 5) 123.23 0.000696 -0.06 123.18 + 34. A(C 5,C 4,N 6) 106.06 0.000437 -0.32 105.74 + 35. A(N 2,C 5,C 4) 121.25 0.001111 -0.39 120.86 + 36. A(C 4,C 5,N 8) 111.92 0.000796 0.18 112.10 + 37. A(N 2,C 5,N 8) 126.81 -0.001912 0.26 127.07 + 38. A(C 7,N 6,H 12) 115.67 -0.003330 3.92 119.59 + 39. A(C 4,N 6,H 12) 115.69 -0.003315 3.82 119.51 + 40. A(C 4,N 6,C 7) 103.76 -0.001506 0.19 103.95 + 41. A(N 8,C 7,H 9) 122.93 -0.003038 0.81 123.75 + 42. A(N 6,C 7,H 9) 122.40 0.002440 -1.03 121.37 + 43. A(N 6,C 7,N 8) 114.52 0.000649 0.16 114.67 + 44. A(C 5,N 8,C 7) 103.59 -0.000405 -0.28 103.31 + 45. A(H 15,C 13,H 16) 108.45 0.001459 -0.70 107.76 + 46. A(H 14,C 13,H 16) 109.91 -0.000415 0.21 110.12 + 47. A(N 0,C 13,H 16) 110.43 -0.000711 0.29 110.73 + 48. A(H 14,C 13,H 15) 110.47 -0.000541 0.38 110.86 + 49. A(N 0,C 13,H 15) 109.45 -0.000561 0.15 109.60 + 50. A(N 0,C 13,H 14) 108.12 0.000741 -0.32 107.79 + 51. D(N 2,C 1,N 0,C 3) 14.27 0.002423 -5.00 9.27 + 52. D(N 2,C 1,N 0,C 13) -167.50 0.003215 -6.32 -173.82 + 53. D(O 10,C 1,N 0,C 13) 10.41 0.002436 -5.21 5.20 + 54. D(O 10,C 1,N 0,C 3) -167.83 0.001645 -3.88 -171.71 + 55. D(H 17,N 2,C 1,N 0) 166.19 -0.002690 5.86 172.05 + 56. D(C 5,N 2,C 1,N 0) -14.22 -0.002605 5.28 -8.94 + 57. D(C 5,N 2,C 1,O 10) 167.84 -0.001816 4.16 172.00 + 58. D(H 17,N 2,C 1,O 10) -11.75 -0.001901 4.75 -7.00 + 59. D(O 11,C 3,N 0,C 13) -5.33 -0.001335 3.15 -2.19 + 60. D(O 11,C 3,N 0,C 1) 172.92 -0.000582 1.83 174.75 + 61. D(C 4,C 3,N 0,C 1) -7.41 -0.000897 2.26 -5.15 + 62. D(C 4,C 3,N 0,C 13) 174.34 -0.001650 3.57 177.91 + 63. D(N 6,C 4,C 3,N 0) -176.99 -0.000333 1.31 -175.68 + 64. D(C 5,C 4,C 3,O 11) -179.75 0.000166 -0.02 -179.77 + 65. D(C 5,C 4,C 3,N 0) 0.59 0.000501 -0.47 0.12 + 66. D(N 6,C 4,C 3,O 11) 2.66 -0.000667 1.76 4.43 + 67. D(N 8,C 5,C 4,N 6) -1.96 -0.000189 -1.48 -3.44 + 68. D(N 2,C 5,C 4,N 6) 176.61 -0.000423 -0.22 176.39 + 69. D(N 2,C 5,C 4,C 3) -1.48 -0.001044 1.17 -0.30 + 70. D(N 8,C 5,N 2,H 17) 6.63 0.001587 -2.51 4.13 + 71. D(N 8,C 5,N 2,C 1) -172.95 0.001486 -1.91 -174.86 + 72. D(N 8,C 5,C 4,C 3) 179.95 -0.000810 -0.08 179.86 + 73. D(C 4,C 5,N 2,H 17) -171.71 0.001808 -3.97 -175.69 + 74. D(C 4,C 5,N 2,C 1) 8.71 0.001707 -3.38 5.33 + 75. D(H 12,N 6,C 4,C 5) 131.25 -0.007544 9.54 140.79 + 76. D(H 12,N 6,C 4,C 3) -50.86 -0.006807 7.99 -42.86 + 77. D(C 7,N 6,C 4,C 5) 3.46 0.000261 2.30 5.76 + 78. D(C 7,N 6,C 4,C 3) -178.64 0.000998 0.75 -177.89 + 79. D(H 9,C 7,N 6,C 4) -179.89 -0.000996 -0.89 -180.79 + 80. D(N 8,C 7,N 6,H 12) -131.99 0.007393 -9.66 -141.66 + 81. D(N 8,C 7,N 6,C 4) -4.19 -0.000401 -2.48 -6.67 + 82. D(H 9,C 7,N 6,H 12) 52.31 0.006798 -8.08 44.23 + 83. D(C 5,N 8,C 7,H 9) 178.66 0.001186 -0.07 178.60 + 84. D(C 5,N 8,C 7,N 6) 2.99 0.000321 1.56 4.55 + 85. D(C 7,N 8,C 5,C 4) -0.54 -0.000104 0.00 -0.54 + 86. D(C 7,N 8,C 5,N 2) -179.02 0.000091 -1.32 -180.33 + 87. D(H 16,C 13,N 0,C 1) -119.80 0.000318 0.23 -119.57 + 88. D(H 15,C 13,N 0,C 3) -60.71 -0.000058 -0.39 -61.10 + 89. D(H 15,C 13,N 0,C 1) 120.87 -0.000690 0.82 121.69 + 90. D(H 14,C 13,N 0,C 3) 178.90 0.000481 -0.75 178.16 + 91. D(H 14,C 13,N 0,C 1) 0.49 -0.000151 0.46 0.94 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.666 %) +Internal coordinates : 0.000 s ( 0.922 %) +B/P matrices and projection : 0.003 s (51.519 %) +Hessian update/contruction : 0.000 s ( 6.180 %) +Making the step : 0.001 s (24.940 %) +Converting the step to Cartesian: 0.000 s ( 2.117 %) +Storing new data : 0.000 s ( 0.785 %) +Checking convergence : 0.000 s ( 0.888 %) +Final printing : 0.001 s (11.949 %) +Total time : 0.006 s + +Time for energy+gradient : 23.834 s +Time for complete geometry iter : 23.865 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.524177 0.642010 -0.275159 + C 1.710002 -0.756929 -0.350190 + N 0.526269 -1.493282 -0.328107 + C 0.316508 1.351835 0.000298 + C -0.803571 0.447451 0.095376 + C -0.685050 -0.921884 -0.061968 + N -2.170424 0.693663 0.269814 + C -2.729649 -0.576981 0.330993 + N -1.888685 -1.562880 0.078198 + H -3.809896 -0.719566 0.478902 + O 2.805153 -1.294180 -0.447238 + O 0.303020 2.573806 0.130936 + H -2.466444 1.403970 0.950157 + C 2.711937 1.476260 -0.435249 + H 3.574662 0.806042 -0.610117 + H 2.568438 2.168956 -1.293084 + H 2.884953 2.092729 0.473188 + H 0.605609 -2.494856 -0.507703 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.880278 1.213223 -0.519976 + 1 C 6.0000 0 12.011 3.231435 -1.430388 -0.661763 + 2 N 7.0000 0 14.007 0.994504 -2.821894 -0.620032 + 3 C 6.0000 0 12.011 0.598114 2.554598 0.000563 + 4 C 6.0000 0 12.011 -1.518530 0.845560 0.180235 + 5 C 6.0000 0 12.011 -1.294557 -1.742108 -0.117103 + 6 N 7.0000 0 14.007 -4.101507 1.310832 0.509875 + 7 C 6.0000 0 12.011 -5.158289 -1.090336 0.625487 + 8 N 7.0000 0 14.007 -3.569097 -2.953415 0.147773 + 9 H 1.0000 0 1.008 -7.199659 -1.359782 0.904994 + 10 O 8.0000 0 15.999 5.300971 -2.445646 -0.845158 + 11 O 8.0000 0 15.999 0.572624 4.863789 0.247434 + 12 H 1.0000 0 1.008 -4.660904 2.653118 1.795536 + 13 C 6.0000 0 12.011 5.124818 2.789726 -0.822501 + 14 H 1.0000 0 1.008 6.755131 1.523199 -1.152954 + 15 H 1.0000 0 1.008 4.853644 4.098732 -2.443574 + 16 H 1.0000 0 1.008 5.451771 3.954685 0.894195 + 17 H 1.0000 0 1.008 1.144436 -4.714594 -0.959419 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413219859281 0.00000000 0.00000000 + N 2 1 0 1.394247950359 114.22504057 0.00000000 + C 1 2 3 1.427652755412 127.85358902 9.36732473 + C 4 1 2 1.442750277767 110.96347697 354.96878108 + C 3 2 1 1.365510754659 122.35956096 350.99557346 + N 5 4 1 1.399762542596 130.99935845 184.26859322 + C 7 5 4 1.389607726355 103.74620585 182.07022098 + N 8 7 5 1.320273713373 114.71124112 353.38468771 + H 8 7 5 1.099609293048 121.32131681 179.24039473 + O 2 1 3 1.223688540498 123.81374665 178.92923732 + O 4 1 2 1.229008959524 121.61059952 174.81029843 + H 7 5 4 1.027146668303 119.05190856 317.27538449 + C 1 2 3 1.460265187777 116.92052229 186.26636038 + H 14 1 2 1.106374130670 107.78860567 0.90645945 + H 14 1 2 1.111890307906 109.60417735 121.65391515 + H 14 1 2 1.111407409355 110.72597194 240.41162284 + H 3 2 1 1.020637048911 116.71070837 171.91875800 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.670598501060 0.00000000 0.00000000 + N 2 1 0 2.634746788960 114.22504057 0.00000000 + C 1 2 3 2.697872722067 127.85358902 9.36732473 + C 4 1 2 2.726402904619 110.96347697 354.96878108 + C 3 2 1 2.580441359230 122.35956096 350.99557346 + N 5 4 1 2.645167858028 130.99935845 184.26859322 + C 7 5 4 2.625978036391 103.74620585 182.07022098 + N 8 7 5 2.494955740091 114.71124112 353.38468771 + H 8 7 5 2.077960418176 121.32131681 179.24039473 + O 2 1 3 2.312436214760 123.81374665 178.92923732 + O 4 1 2 2.322490349636 121.61059952 174.81029843 + H 7 5 4 1.941025902463 119.05190856 317.27538449 + C 1 2 3 2.759501287798 116.92052229 186.26636038 + H 14 1 2 2.090744108621 107.78860567 0.90645945 + H 14 1 2 2.101168172905 109.60417735 121.65391515 + H 14 1 2 2.100255626892 110.72597194 240.41162284 + H 3 2 1 1.928724504575 116.71070837 171.91875800 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3650 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9605 + la=0 lb=0: 1036 shell pairs + la=1 lb=0: 1299 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 488 shell pairs + la=2 lb=1: 327 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 699.023005523018 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.049e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91547 +Total number of batches ... 1441 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6444145673915500 0.00e+00 4.14e-04 1.22e-02 4.18e-02 0.700 1.3 + 2 -600.6470448863158254 -2.63e-03 3.75e-04 1.11e-02 3.23e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6490535786006149 -2.01e-03 2.87e-04 8.24e-03 2.35e-02 0.700 1.1 + 4 -600.6504703011016773 -1.42e-03 7.00e-04 1.98e-02 1.67e-02 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6537785451555465 -3.31e-03 4.20e-05 9.56e-04 6.48e-04 1.3 + *** Restarting incremental Fock matrix formation *** + 6 -600.6537776673617373 8.78e-07 1.03e-04 3.06e-03 3.76e-04 1.3 + 7 -600.6537395484151602 3.81e-05 8.15e-05 2.48e-03 1.23e-03 1.0 + 8 -600.6537818299518676 -4.23e-05 1.09e-05 2.52e-04 4.56e-05 1.0 + 9 -600.6537814992971107 3.31e-07 7.84e-06 1.81e-04 1.28e-04 1.0 + 10 -600.6537818942208560 -3.95e-07 4.58e-06 1.32e-04 2.09e-05 0.9 + 11 -600.6537818387146217 5.55e-08 3.00e-06 8.63e-05 3.59e-05 0.9 + 12 -600.6537819147190476 -7.60e-08 7.20e-07 2.03e-05 3.01e-06 0.9 + 13 -600.6537819112199941 3.50e-09 4.61e-07 1.50e-05 6.25e-06 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.65378191740251 Eh -16344.62035 eV + +Components: +Nuclear Repulsion : 699.02300552301767 Eh 19021.38301 eV +Electronic Energy : -1299.67678744042018 Eh -35366.00336 eV +One Electron Energy: -2204.32677822797086 Eh -59982.78110 eV +Two Electron Energy: 904.64999078755068 Eh 24616.77774 eV + +Virial components: +Potential Energy : -1195.83993305418198 Eh -32540.45890 eV +Kinetic Energy : 595.18615113677947 Eh 16195.83855 eV +Virial Ratio : 2.00918642137452 + +DFT components: +N(Alpha) : 43.000002994841 electrons +N(Beta) : 43.000002994841 electrons +N(Total) : 86.000005989682 electrons +E(X) : -75.943983432976 Eh +E(C) : -2.946961786925 Eh +E(XC) : -78.890945219901 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.4991e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4969e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.6101e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.4757e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.2480e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1219e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 14.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021633626 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.675415543052 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.6 sec) +XC gradient ... done ( 6.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000292951 0.000136638 -0.000039929 + 2 C : 0.000326787 -0.000235398 -0.000055421 + 3 N : 0.000135989 -0.000366270 -0.000058837 + 4 C : 0.000043311 0.000382168 0.000025919 + 5 C : -0.000416095 -0.000028279 0.000061985 + 6 C : -0.000605292 -0.000090790 0.000086085 + 7 N : -0.000376727 0.000023765 0.000010731 + 8 C : 0.000060182 -0.000050921 -0.000008406 + 9 N : -0.000321069 -0.000275386 0.000017246 + 10 H : -0.000074935 -0.000018635 0.000010010 + 11 O : 0.000344506 -0.000274346 -0.000044628 + 12 O : 0.000017342 0.000488652 0.000045409 + 13 H : -0.000106373 0.000086360 0.000080819 + 14 C : 0.000388919 0.000269465 -0.000054170 + 15 H : 0.000089120 0.000021573 -0.000013656 + 16 H : 0.000074990 0.000075458 -0.000039865 + 17 H : 0.000080972 0.000072198 0.000016856 + 18 H : 0.000045424 -0.000216251 -0.000040148 + +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 ... 0.0014977433 +RMS gradient ... 0.0002038170 +MAX gradient ... 0.0006052920 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.004028350 -0.003835675 -0.001877534 + 2 C : 0.000111580 -0.000342749 0.001122717 + 3 N : -0.001230731 0.004883399 0.000437995 + 4 C : 0.001111436 -0.000209413 0.000297564 + 5 C : 0.002686618 -0.007178784 0.002058687 + 6 C : 0.002304158 0.001385706 0.002363164 + 7 N : -0.008270779 0.016528020 -0.018539236 + 8 C : 0.009517920 -0.006435508 0.005592374 + 9 N : -0.004385267 0.000332758 0.002068248 + 10 H : -0.000601229 -0.000932535 -0.002288140 + 11 O : 0.000944081 -0.000624053 0.002566088 + 12 O : -0.000110170 0.001596896 0.000672517 + 13 H : 0.003524672 -0.006207343 0.009260055 + 14 C : -0.002935382 -0.001280212 -0.000667056 + 15 H : 0.001734675 -0.001404157 -0.000030944 + 16 H : -0.000705170 0.001319358 -0.002307098 + 17 H : 0.001053130 0.001268814 0.001983681 + 18 H : -0.000721193 0.001135478 -0.002713080 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000883349 0.0001737682 0.0000211467 + +Norm of the Cartesian gradient ... 0.0346970264 +RMS gradient ... 0.0047216672 +MAX gradient ... 0.0185392358 + +------- +TIMINGS +------- + +Total SCF gradient time .... 8.365 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.289 sec ( 3.5%) +RI-J Coulomb gradient .... 1.643 sec ( 19.6%) +XC gradient .... 6.402 sec ( 76.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.675415543 Eh +Current gradient norm .... 0.034697026 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 .... 0.893238447 +Lowest eigenvalues of augmented Hessian: + -0.005813049 0.015958153 0.016417716 0.016779856 0.016817064 +Length of the computed step .... 0.503318266 +The final length of the internal step .... 0.503318266 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0527620907 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0743102734 RMS(Int)= 0.9231063621 + Iter 5: RMS(Cart)= 0.0000036759 RMS(Int)= 0.0000034194 +done +Storing new coordinates .... done +The predicted energy change is .... -0.003642832 +Previously predicted energy change .... -0.005246963 +Actually observed energy change .... -0.005932186 +Ratio of predicted to observed change .... 1.130594103 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0059321859 0.0000050000 NO + RMS gradient 0.0019508498 0.0001000000 NO + MAX gradient 0.0057043790 0.0003000000 NO + RMS step 0.0527620907 0.0020000000 NO + MAX step 0.1990122077 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0088 Max(Angles) 5.03 + Max(Dihed) 11.40 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) 1.4132 -0.002512 0.0011 1.4143 + 2. B(N 2,C 1) 1.3942 -0.003074 -0.0003 1.3940 + 3. B(C 3,N 0) 1.4277 -0.001324 0.0012 1.4288 + 4. B(C 4,C 3) 1.4428 -0.001051 0.0004 1.4432 + 5. B(C 5,C 4) 1.3834 -0.002606 0.0016 1.3850 + 6. B(C 5,N 2) 1.3655 -0.003785 0.0006 1.3661 + 7. B(N 6,C 4) 1.3998 0.001632 -0.0053 1.3945 + 8. B(C 7,N 6) 1.3896 0.004032 -0.0088 1.3808 + 9. B(N 8,C 7) 1.3203 -0.005071 0.0028 1.3231 + 10. B(N 8,C 5) 1.3709 -0.000338 0.0011 1.3719 + 11. B(H 9,C 7) 1.0996 0.000404 -0.0001 1.0995 + 12. B(O 10,C 1) 1.2237 0.000916 -0.0006 1.2231 + 13. B(O 11,C 3) 1.2290 0.001660 -0.0007 1.2283 + 14. B(H 12,N 6) 1.0271 0.000823 -0.0033 1.0239 + 15. B(C 13,N 0) 1.4603 -0.000637 0.0024 1.4627 + 16. B(H 14,C 13) 1.1064 0.002208 -0.0006 1.1058 + 17. B(H 15,C 13) 1.1119 0.002692 -0.0010 1.1109 + 18. B(H 16,C 13) 1.1114 0.002490 -0.0005 1.1109 + 19. B(H 17,N 2) 1.0206 -0.000693 0.0009 1.0215 + 20. A(C 1,N 0,C 13) 116.92 -0.000964 -0.17 116.75 + 21. A(C 3,N 0,C 13) 115.16 -0.001103 -0.55 114.61 + 22. A(C 1,N 0,C 3) 127.85 0.002070 0.67 128.53 + 23. A(N 2,C 1,O 10) 121.95 0.001032 0.05 122.00 + 24. A(N 0,C 1,N 2) 114.23 -0.002273 -0.31 113.91 + 25. A(N 0,C 1,O 10) 123.81 0.001241 0.28 124.10 + 26. A(C 5,N 2,H 17) 120.92 -0.001152 -0.01 120.91 + 27. A(C 1,N 2,H 17) 116.71 -0.000593 -1.05 115.66 + 28. A(C 1,N 2,C 5) 122.36 0.001743 1.06 123.42 + 29. A(N 0,C 3,C 4) 110.96 -0.001671 -0.03 110.93 + 30. A(C 4,C 3,O 11) 127.43 0.000637 0.05 127.48 + 31. A(N 0,C 3,O 11) 121.61 0.001035 -0.02 121.59 + 32. A(C 3,C 4,N 6) 131.00 -0.001153 0.54 131.54 + 33. A(C 3,C 4,C 5) 123.12 -0.000169 0.11 123.23 + 34. A(C 5,C 4,N 6) 105.78 0.001316 -0.71 105.07 + 35. A(N 2,C 5,C 4) 120.82 0.000105 -0.37 120.45 + 36. A(C 4,C 5,N 8) 112.08 0.001235 0.08 112.16 + 37. A(N 2,C 5,N 8) 127.09 -0.001338 0.28 127.37 + 38. A(C 7,N 6,H 12) 119.16 -0.001324 5.03 124.19 + 39. A(C 4,N 6,H 12) 119.05 -0.000316 4.35 123.40 + 40. A(C 4,N 6,C 7) 103.75 -0.004822 1.04 104.78 + 41. A(N 8,C 7,H 9) 123.69 -0.002773 1.05 124.74 + 42. A(N 6,C 7,H 9) 121.32 -0.000945 -0.55 120.77 + 43. A(N 6,C 7,N 8) 114.71 0.003602 -0.62 114.10 + 44. A(C 5,N 8,C 7) 103.28 -0.001610 -0.02 103.25 + 45. A(H 15,C 13,H 16) 107.77 0.000297 -0.54 107.22 + 46. A(H 14,C 13,H 16) 110.11 -0.000529 0.31 110.42 + 47. A(N 0,C 13,H 16) 110.73 0.000975 -0.08 110.65 + 48. A(H 14,C 13,H 15) 110.86 0.000288 0.22 111.09 + 49. A(N 0,C 13,H 15) 109.60 -0.000758 0.29 109.89 + 50. A(N 0,C 13,H 14) 107.79 -0.000266 -0.19 107.60 + 51. D(N 2,C 1,N 0,C 3) 9.37 0.001320 -5.93 3.44 + 52. D(N 2,C 1,N 0,C 13) -173.73 0.001352 -6.20 -179.93 + 53. D(O 10,C 1,N 0,C 13) 5.20 0.001331 -5.30 -0.11 + 54. D(O 10,C 1,N 0,C 3) -171.70 0.001298 -5.03 -176.73 + 55. D(H 17,N 2,C 1,N 0) 171.92 -0.001197 6.51 178.43 + 56. D(C 5,N 2,C 1,N 0) -9.00 -0.001344 5.83 -3.18 + 57. D(C 5,N 2,C 1,O 10) 172.04 -0.001326 4.95 176.99 + 58. D(H 17,N 2,C 1,O 10) -7.03 -0.001180 5.63 -1.40 + 59. D(O 11,C 3,N 0,C 13) -2.13 -0.000569 2.77 0.63 + 60. D(O 11,C 3,N 0,C 1) 174.81 -0.000535 2.52 177.34 + 61. D(C 4,C 3,N 0,C 1) -5.03 -0.000930 3.14 -1.89 + 62. D(C 4,C 3,N 0,C 13) 178.02 -0.000964 3.38 181.41 + 63. D(N 6,C 4,C 3,N 0) -175.73 0.000392 0.21 -175.52 + 64. D(C 5,C 4,C 3,O 11) -179.68 -0.000122 0.35 -179.33 + 65. D(C 5,C 4,C 3,N 0) 0.15 0.000302 -0.31 -0.16 + 66. D(N 6,C 4,C 3,O 11) 4.44 -0.000032 0.87 5.31 + 67. D(N 8,C 5,C 4,N 6) -3.44 -0.001022 -0.44 -3.87 + 68. D(N 2,C 5,C 4,N 6) 176.41 -0.000629 0.20 176.61 + 69. D(N 2,C 5,C 4,C 3) -0.36 -0.000481 0.60 0.24 + 70. D(N 8,C 5,N 2,H 17) 4.05 0.001518 -3.55 0.49 + 71. D(N 8,C 5,N 2,C 1) -174.99 0.001664 -2.84 -177.83 + 72. D(N 8,C 5,C 4,C 3) 179.79 -0.000874 -0.04 179.75 + 73. D(C 4,C 5,N 2,H 17) -175.77 0.001057 -4.27 -180.04 + 74. D(C 4,C 5,N 2,C 1) 5.19 0.001203 -3.55 1.63 + 75. D(H 12,N 6,C 4,C 5) 140.86 -0.005596 10.33 151.19 + 76. D(H 12,N 6,C 4,C 3) -42.72 -0.005704 9.88 -32.85 + 77. D(C 7,N 6,C 4,C 5) 5.65 0.001612 -0.31 5.35 + 78. D(C 7,N 6,C 4,C 3) -177.93 0.001504 -0.76 -178.69 + 79. D(H 9,C 7,N 6,C 4) 179.24 -0.001026 -1.18 178.06 + 80. D(N 8,C 7,N 6,H 12) -141.76 0.004276 -9.51 -151.27 + 81. D(N 8,C 7,N 6,C 4) -6.62 -0.002387 0.71 -5.90 + 82. D(H 9,C 7,N 6,H 12) 44.09 0.005637 -11.40 32.69 + 83. D(C 5,N 8,C 7,H 9) 178.49 0.000705 0.72 179.21 + 84. D(C 5,N 8,C 7,N 6) 4.50 0.001969 -0.95 3.55 + 85. D(C 7,N 8,C 5,C 4) -0.49 -0.000495 0.89 0.40 + 86. D(C 7,N 8,C 5,N 2) 179.67 -0.000921 0.21 179.89 + 87. D(H 16,C 13,N 0,C 1) -119.59 0.000184 -0.04 -119.62 + 88. D(H 15,C 13,N 0,C 3) -61.05 -0.000177 0.41 -60.64 + 89. D(H 15,C 13,N 0,C 1) 121.65 -0.000306 0.51 122.16 + 90. D(H 14,C 13,N 0,C 3) 178.20 0.000079 0.08 178.28 + 91. D(H 14,C 13,N 0,C 1) 0.91 -0.000050 0.18 1.08 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.514 %) +Internal coordinates : 0.000 s ( 1.755 %) +B/P matrices and projection : 0.001 s (30.179 %) +Hessian update/contruction : 0.000 s (12.801 %) +Making the step : 0.001 s (24.708 %) +Converting the step to Cartesian: 0.000 s ( 3.889 %) +Storing new data : 0.000 s ( 1.686 %) +Checking convergence : 0.000 s ( 3.235 %) +Final printing : 0.001 s (20.234 %) +Total time : 0.003 s + +Time for energy+gradient : 24.388 s +Time for complete geometry iter : 24.416 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.521904 0.636481 -0.297380 + C 1.710336 -0.759212 -0.421147 + N 0.531909 -1.495156 -0.314422 + C 0.315080 1.347843 -0.016523 + C -0.802093 0.441115 0.102264 + C -0.683099 -0.930765 -0.046783 + N -2.165788 0.675505 0.285284 + C -2.727132 -0.585588 0.352990 + N -1.881946 -1.574602 0.114601 + H -3.805796 -0.711878 0.524748 + O 2.794973 -1.292486 -0.608529 + O 0.303005 2.569470 0.110910 + H -2.516940 1.472737 0.823296 + C 2.715482 1.475511 -0.401906 + H 3.577855 0.808658 -0.587530 + H 2.591452 2.207839 -1.228020 + H 2.868754 2.056698 0.532341 + H 0.629053 -2.506005 -0.425148 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.875983 1.202775 -0.561967 + 1 C 6.0000 0 12.011 3.232066 -1.434704 -0.795852 + 2 N 7.0000 0 14.007 1.005162 -2.825436 -0.594171 + 3 C 6.0000 0 12.011 0.595416 2.547053 -0.031224 + 4 C 6.0000 0 12.011 -1.515736 0.833587 0.193252 + 5 C 6.0000 0 12.011 -1.290870 -1.758892 -0.088406 + 6 N 7.0000 0 14.007 -4.092746 1.276520 0.539109 + 7 C 6.0000 0 12.011 -5.153534 -1.106601 0.667055 + 8 N 7.0000 0 14.007 -3.556362 -2.975567 0.216565 + 9 H 1.0000 0 1.008 -7.191913 -1.345254 0.991629 + 10 O 8.0000 0 15.999 5.281733 -2.442445 -1.149953 + 11 O 8.0000 0 15.999 0.572597 4.855594 0.209590 + 12 H 1.0000 0 1.008 -4.756327 2.783070 1.555804 + 13 C 6.0000 0 12.011 5.131517 2.788311 -0.759492 + 14 H 1.0000 0 1.008 6.761166 1.528143 -1.110270 + 15 H 1.0000 0 1.008 4.897135 4.172210 -2.320621 + 16 H 1.0000 0 1.008 5.421159 3.886596 1.005978 + 17 H 1.0000 0 1.008 1.188737 -4.735662 -0.803413 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.413784160218 0.00000000 0.00000000 + N 2 1 0 1.393446765561 113.70127401 0.00000000 + C 1 2 3 1.428754575323 128.41153888 3.45623262 + C 4 1 2 1.443724507997 110.92169740 358.17546595 + C 3 2 1 1.366166630876 123.29416959 356.80827186 + N 5 4 1 1.395743163145 131.40407046 184.45660490 + C 7 5 4 1.382045341069 104.47940704 181.30971990 + N 8 7 5 1.322617797559 114.45289993 354.32007666 + H 8 7 5 1.099529560888 120.72513584 178.27264000 + O 2 1 3 1.223082420797 124.19672159 179.78757795 + O 4 1 2 1.228315228519 121.59258934 177.36699093 + H 7 5 4 1.023886231820 122.32661464 327.41683644 + C 1 2 3 1.462710999808 116.82447370 180.13147031 + H 14 1 2 1.105819048328 107.60450848 1.11453346 + H 14 1 2 1.110923802087 109.88696723 122.18970044 + H 14 1 2 1.110894687324 110.64552442 240.39058804 + H 3 2 1 1.021524348931 115.71543389 178.37613272 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.671664875288 0.00000000 0.00000000 + N 2 1 0 2.633232769109 113.70127401 0.00000000 + C 1 2 3 2.699954859947 128.41153888 3.45623262 + C 4 1 2 2.728243932944 110.92169740 358.17546595 + C 3 2 1 2.581680785657 123.29416959 356.80827186 + N 5 4 1 2.637572331637 131.40407046 184.45660490 + C 7 5 4 2.611687199282 104.47940704 181.30971990 + N 8 7 5 2.499385417236 114.45289993 354.32007666 + H 8 7 5 2.077809746229 120.72513584 178.27264000 + O 2 1 3 2.311290814520 124.19672159 179.78757795 + O 4 1 2 2.321179388025 121.59258934 177.36699093 + H 7 5 4 1.934864570432 122.32661464 327.41683644 + C 1 2 3 2.764123202712 116.82447370 180.13147031 + H 14 1 2 2.089695155014 107.60450848 1.11453346 + H 14 1 2 2.099341741599 109.88696723 122.18970044 + H 14 1 2 2.099286722670 110.64552442 240.39058804 + H 3 2 1 1.930401258612 115.71543389 178.37613272 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3649 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9599 + la=0 lb=0: 1035 shell pairs + la=1 lb=0: 1300 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 327 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.836117946974 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.079e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91556 +Total number of batches ... 1441 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6475683597014950 0.00e+00 4.12e-04 1.44e-02 4.82e-02 0.700 1.3 + 2 -600.6505280287586857 -2.96e-03 3.72e-04 1.31e-02 3.73e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6527866327586480 -2.26e-03 2.84e-04 9.75e-03 2.71e-02 0.700 1.1 + 4 -600.6543798131843914 -1.59e-03 6.92e-04 2.33e-02 1.92e-02 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6580956143328649 -3.72e-03 3.76e-05 8.64e-04 5.74e-04 1.1 + *** Restarting incremental Fock matrix formation *** + 6 -600.6580957620759591 -1.48e-07 8.52e-05 2.71e-03 2.69e-04 1.4 + 7 -600.6580708829870900 2.49e-05 6.63e-05 2.17e-03 1.04e-03 1.3 + 8 -600.6580987346518441 -2.79e-05 8.28e-06 2.09e-04 4.15e-05 1.3 + 9 -600.6580985813121742 1.53e-07 5.45e-06 1.57e-04 9.49e-05 1.0 + 10 -600.6580987754997523 -1.94e-07 2.72e-06 7.19e-05 1.30e-05 1.0 + 11 -600.6580987540534124 2.14e-08 1.79e-06 5.96e-05 2.44e-05 1.0 + 12 -600.6580987794023940 -2.53e-08 9.34e-07 2.42e-05 4.79e-06 1.0 + 13 -600.6580987760918333 3.31e-09 5.74e-07 1.85e-05 9.88e-06 0.9 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.65809877615618 Eh -16344.73782 eV + +Components: +Nuclear Repulsion : 698.83611794697447 Eh 19016.29754 eV +Electronic Energy : -1299.49421672313065 Eh -35361.03536 eV +One Electron Energy: -2203.97470502271244 Eh -59973.20070 eV +Two Electron Energy: 904.48048829958168 Eh 24612.16534 eV + +Virial components: +Potential Energy : -1195.82370059614368 Eh -32540.01720 eV +Kinetic Energy : 595.16560181998739 Eh 16195.27938 eV +Virial Ratio : 2.00922851881791 + +DFT components: +N(Alpha) : 43.000005825085 electrons +N(Beta) : 43.000005825085 electrons +N(Total) : 86.000011650171 electrons +E(X) : -75.944965523813 Eh +E(C) : -2.947175535789 Eh +E(XC) : -78.892141059602 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.3106e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8470e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.7389e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.7446e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.8843e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1841e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021615890 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.679714665694 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) +XC gradient ... done ( 7.4 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000291495 0.000135948 -0.000043723 + 2 C : 0.000327233 -0.000235124 -0.000071966 + 3 N : 0.000135919 -0.000363643 -0.000061381 + 4 C : 0.000043715 0.000381643 0.000023247 + 5 C : -0.000406504 -0.000024807 0.000065202 + 6 C : -0.000609872 -0.000085972 0.000094977 + 7 N : -0.000365228 0.000003054 0.000018549 + 8 C : 0.000050243 -0.000055748 -0.000007413 + 9 N : -0.000319137 -0.000275402 0.000027480 + 10 H : -0.000075414 -0.000018651 0.000011140 + 11 O : 0.000339554 -0.000272213 -0.000072133 + 12 O : 0.000018486 0.000488504 0.000041423 + 13 H : -0.000112575 0.000099579 0.000070404 + 14 C : 0.000388288 0.000270320 -0.000040938 + 15 H : 0.000089343 0.000021362 -0.000012704 + 16 H : 0.000073617 0.000075771 -0.000035129 + 17 H : 0.000082153 0.000072051 0.000021326 + 18 H : 0.000048685 -0.000216672 -0.000028361 + +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 ... 0.0014932726 +RMS gradient ... 0.0002032087 +MAX gradient ... 0.0006098722 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.006603352 -0.006526629 -0.002162018 + 2 C : 0.004598529 -0.002529428 -0.000546049 + 3 N : -0.002840608 0.008994027 0.001384360 + 4 C : 0.001179174 0.002782079 -0.000463671 + 5 C : 0.003472545 -0.008129118 0.003793567 + 6 C : 0.002206443 0.001436202 -0.000992942 + 7 N : -0.008418148 0.014276343 -0.013785683 + 8 C : 0.010124513 -0.008337084 0.002877778 + 9 N : -0.005557638 -0.000260117 0.002505964 + 10 H : -0.000829094 0.000679195 -0.001219752 + 11 O : 0.000152068 -0.000753305 0.000685517 + 12 O : 0.000191960 0.000517900 0.000443297 + 13 H : 0.001706862 -0.003580029 0.006974678 + 14 C : -0.001599237 -0.000651485 0.000847527 + 15 H : 0.001250495 -0.001544043 0.000276949 + 16 H : -0.000773046 0.001705109 -0.001326190 + 17 H : 0.001065858 0.001571864 0.001287783 + 18 H : 0.000672675 0.000348518 -0.000581116 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000379056 0.0002071368 -0.0000565212 + +Norm of the Cartesian gradient ... 0.0330058236 +RMS gradient ... 0.0044915237 +MAX gradient ... 0.0142763427 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.450 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.275 sec ( 2.9%) +RI-J Coulomb gradient .... 1.722 sec ( 18.2%) +XC gradient .... 7.422 sec ( 78.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.679714666 Eh +Current gradient norm .... 0.033005824 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 .... 0.915637039 +Lowest eigenvalues of augmented Hessian: + -0.003550399 0.012885909 0.015969524 0.016812162 0.017172522 +Length of the computed step .... 0.439045134 +The final length of the internal step .... 0.439045134 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0460244356 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0505133958 RMS(Int)= 1.8499974094 + Iter 5: RMS(Cart)= 0.0000020327 RMS(Int)= 0.0000019218 +done +Storing new coordinates .... done +The predicted energy change is .... -0.002117388 +Previously predicted energy change .... -0.003642832 +Actually observed energy change .... -0.004299123 +Ratio of predicted to observed change .... 1.180159440 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0042991226 0.0000050000 NO + RMS gradient 0.0018937107 0.0001000000 NO + MAX gradient 0.0050602950 0.0003000000 NO + RMS step 0.0460244356 0.0020000000 NO + MAX step 0.1943018554 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0102 Max(Angles) 3.90 + Max(Dihed) 11.13 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) 1.4138 -0.002213 0.0025 1.4163 + 2. B(N 2,C 1) 1.3934 -0.003023 0.0026 1.3961 + 3. B(C 3,N 0) 1.4288 -0.000338 0.0004 1.4291 + 4. B(C 4,C 3) 1.4437 -0.000091 0.0003 1.4440 + 5. B(C 5,C 4) 1.3851 -0.002752 0.0041 1.3892 + 6. B(C 5,N 2) 1.3662 -0.003199 0.0035 1.3696 + 7. B(N 6,C 4) 1.3957 0.002991 -0.0078 1.3879 + 8. B(C 7,N 6) 1.3820 0.003939 -0.0102 1.3719 + 9. B(N 8,C 7) 1.3226 -0.004934 0.0063 1.3289 + 10. B(N 8,C 5) 1.3703 0.001272 -0.0022 1.3681 + 11. B(H 9,C 7) 1.0995 0.000545 -0.0010 1.0985 + 12. B(O 10,C 1) 1.2231 0.000358 -0.0005 1.2226 + 13. B(O 11,C 3) 1.2283 0.000559 -0.0005 1.2278 + 14. B(H 12,N 6) 1.0239 0.000290 -0.0026 1.0213 + 15. B(C 13,N 0) 1.4627 0.000498 0.0004 1.4631 + 16. B(H 14,C 13) 1.1058 0.001859 -0.0025 1.1033 + 17. B(H 15,C 13) 1.1109 0.002195 -0.0031 1.1078 + 18. B(H 16,C 13) 1.1109 0.002054 -0.0026 1.1083 + 19. B(H 17,N 2) 1.0215 -0.000218 0.0005 1.0221 + 20. A(C 1,N 0,C 13) 116.82 -0.001003 0.11 116.93 + 21. A(C 3,N 0,C 13) 114.69 -0.002698 0.21 114.90 + 22. A(C 1,N 0,C 3) 128.41 0.003681 -0.32 128.10 + 23. A(N 2,C 1,O 10) 122.10 0.001762 -0.19 121.92 + 24. A(N 0,C 1,N 2) 113.70 -0.004923 0.43 114.13 + 25. A(N 0,C 1,O 10) 124.20 0.003161 -0.28 123.92 + 26. A(C 5,N 2,H 17) 120.97 -0.001374 0.27 121.24 + 27. A(C 1,N 2,H 17) 115.72 -0.002905 -0.10 115.62 + 28. A(C 1,N 2,C 5) 123.29 0.004273 -0.18 123.12 + 29. A(N 0,C 3,C 4) 110.92 -0.001798 0.15 111.08 + 30. A(C 4,C 3,O 11) 127.48 0.001042 -0.11 127.37 + 31. A(N 0,C 3,O 11) 121.59 0.000756 -0.07 121.52 + 32. A(C 3,C 4,N 6) 131.40 -0.000623 0.44 131.84 + 33. A(C 3,C 4,C 5) 123.14 -0.000788 0.21 123.36 + 34. A(C 5,C 4,N 6) 105.33 0.001391 -0.66 104.67 + 35. A(N 2,C 5,C 4) 120.44 -0.000458 -0.26 120.18 + 36. A(C 4,C 5,N 8) 112.18 0.001163 -0.04 112.14 + 37. A(N 2,C 5,N 8) 127.38 -0.000711 0.24 127.62 + 38. A(C 7,N 6,H 12) 123.06 0.000122 3.90 126.96 + 39. A(C 4,N 6,H 12) 122.33 0.001620 2.95 125.27 + 40. A(C 4,N 6,C 7) 104.48 -0.005060 1.43 105.91 + 41. A(N 8,C 7,H 9) 124.69 -0.001357 0.89 125.58 + 42. A(N 6,C 7,H 9) 120.73 -0.002883 0.20 120.92 + 43. A(N 6,C 7,N 8) 114.45 0.004190 -0.90 113.55 + 44. A(C 5,N 8,C 7) 103.24 -0.001883 0.31 103.55 + 45. A(H 15,C 13,H 16) 107.21 -0.000620 -0.16 107.05 + 46. A(H 14,C 13,H 16) 110.43 -0.000380 0.30 110.73 + 47. A(N 0,C 13,H 16) 110.65 0.001649 -0.40 110.25 + 48. A(H 14,C 13,H 15) 111.09 0.000781 -0.07 111.02 + 49. A(N 0,C 13,H 15) 109.89 -0.000614 0.32 110.21 + 50. A(N 0,C 13,H 14) 107.60 -0.000780 0.01 107.61 + 51. D(N 2,C 1,N 0,C 3) 3.46 0.000284 -3.96 -0.50 + 52. D(N 2,C 1,N 0,C 13) -179.87 -0.000266 -2.33 -182.20 + 53. D(O 10,C 1,N 0,C 13) -0.08 0.000079 -2.30 -2.38 + 54. D(O 10,C 1,N 0,C 3) -176.76 0.000629 -3.93 -180.68 + 55. D(H 17,N 2,C 1,N 0) 178.38 0.000117 3.38 181.76 + 56. D(C 5,N 2,C 1,N 0) -3.19 -0.000183 3.60 0.41 + 57. D(C 5,N 2,C 1,O 10) 177.02 -0.000524 3.59 180.60 + 58. D(H 17,N 2,C 1,O 10) -1.42 -0.000224 3.37 1.96 + 59. D(O 11,C 3,N 0,C 13) 0.63 0.000150 1.21 1.84 + 60. D(O 11,C 3,N 0,C 1) 177.37 -0.000349 2.84 180.21 + 61. D(C 4,C 3,N 0,C 1) -1.82 -0.000403 2.44 0.61 + 62. D(C 4,C 3,N 0,C 13) -178.56 0.000095 0.81 -177.75 + 63. D(N 6,C 4,C 3,N 0) -175.54 0.000507 -0.22 -175.77 + 64. D(C 5,C 4,C 3,O 11) -179.32 0.000134 -0.56 -179.88 + 65. D(C 5,C 4,C 3,N 0) -0.19 0.000187 -0.12 -0.31 + 66. D(N 6,C 4,C 3,O 11) 5.32 0.000454 -0.66 4.67 + 67. D(N 8,C 5,C 4,N 6) -3.76 -0.001251 0.81 -2.95 + 68. D(N 2,C 5,C 4,N 6) 176.65 -0.000436 0.08 176.73 + 69. D(N 2,C 5,C 4,C 3) 0.27 -0.000128 -0.03 0.24 + 70. D(N 8,C 5,N 2,H 17) 0.43 0.000851 -2.77 -2.34 + 71. D(N 8,C 5,N 2,C 1) -177.92 0.001183 -2.96 -180.88 + 72. D(N 8,C 5,C 4,C 3) 179.85 -0.000944 0.70 180.56 + 73. D(C 4,C 5,N 2,H 17) 179.95 -0.000091 -1.89 178.06 + 74. D(C 4,C 5,N 2,C 1) 1.60 0.000241 -2.08 -0.48 + 75. D(H 12,N 6,C 4,C 5) 151.45 -0.003751 10.59 162.04 + 76. D(H 12,N 6,C 4,C 3) -32.58 -0.004091 10.69 -21.90 + 77. D(C 7,N 6,C 4,C 5) 5.34 0.001436 -0.41 4.94 + 78. D(C 7,N 6,C 4,C 3) -178.69 0.001095 -0.31 -179.00 + 79. D(H 9,C 7,N 6,C 4) 178.27 -0.000968 -0.60 177.67 + 80. D(N 8,C 7,N 6,H 12) -151.47 0.002843 -10.51 -161.98 + 81. D(N 8,C 7,N 6,C 4) -5.68 -0.001763 0.02 -5.66 + 82. D(H 9,C 7,N 6,H 12) 32.48 0.003638 -11.13 21.35 + 83. D(C 5,N 8,C 7,H 9) 179.22 0.000328 1.13 180.35 + 84. D(C 5,N 8,C 7,N 6) 3.35 0.001216 0.44 3.79 + 85. D(C 7,N 8,C 5,C 4) 0.40 0.000111 -0.83 -0.43 + 86. D(C 7,N 8,C 5,N 2) 179.95 -0.000771 -0.06 179.89 + 87. D(H 16,C 13,N 0,C 1) -119.61 -0.000004 -0.54 -120.15 + 88. D(H 15,C 13,N 0,C 3) -60.68 -0.000136 1.29 -59.38 + 89. D(H 15,C 13,N 0,C 1) 122.19 0.000130 -0.30 121.89 + 90. D(H 14,C 13,N 0,C 3) 178.25 -0.000245 1.18 179.43 + 91. D(H 14,C 13,N 0,C 1) 1.11 0.000021 -0.41 0.71 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.473 %) +Internal coordinates : 0.000 s ( 0.586 %) +B/P matrices and projection : 0.003 s (62.219 %) +Hessian update/contruction : 0.000 s ( 6.256 %) +Making the step : 0.001 s (15.158 %) +Converting the step to Cartesian: 0.000 s ( 2.174 %) +Storing new data : 0.000 s ( 0.869 %) +Checking convergence : 0.000 s ( 1.021 %) +Final printing : 0.001 s (11.246 %) +Total time : 0.005 s + +Time for energy+gradient : 26.357 s +Time for complete geometry iter : 26.388 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.525690 0.637833 -0.290012 + C 1.705774 -0.757152 -0.453745 + N 0.536720 -1.504748 -0.302195 + C 0.315537 1.343519 -0.007710 + C -0.799548 0.434406 0.117837 + C -0.681662 -0.941550 -0.029443 + N -2.157390 0.658378 0.307881 + C -2.729563 -0.588261 0.370777 + N -1.880678 -1.579325 0.121674 + H -3.806429 -0.703696 0.554651 + O 2.780611 -1.281628 -0.707502 + O 0.297311 2.565719 0.108043 + H -2.545501 1.516785 0.702368 + C 2.720732 1.476582 -0.385585 + H 3.578211 0.813885 -0.592719 + H 2.596764 2.228896 -1.189257 + H 2.874607 2.034035 0.559853 + H 0.645824 -2.517515 -0.385869 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.883136 1.205331 -0.548043 + 1 C 6.0000 0 12.011 3.223446 -1.430810 -0.857453 + 2 N 7.0000 0 14.007 1.014254 -2.843561 -0.571066 + 3 C 6.0000 0 12.011 0.596279 2.538883 -0.014570 + 4 C 6.0000 0 12.011 -1.510928 0.820908 0.222680 + 5 C 6.0000 0 12.011 -1.288155 -1.779271 -0.055638 + 6 N 7.0000 0 14.007 -4.076876 1.244153 0.581812 + 7 C 6.0000 0 12.011 -5.158127 -1.111651 0.700666 + 8 N 7.0000 0 14.007 -3.553967 -2.984491 0.229930 + 9 H 1.0000 0 1.008 -7.193109 -1.329793 1.048139 + 10 O 8.0000 0 15.999 5.254594 -2.421926 -1.336984 + 11 O 8.0000 0 15.999 0.561836 4.848505 0.204171 + 12 H 1.0000 0 1.008 -4.810299 2.866309 1.327282 + 13 C 6.0000 0 12.011 5.141439 2.790335 -0.728651 + 14 H 1.0000 0 1.008 6.761840 1.538020 -1.120076 + 15 H 1.0000 0 1.008 4.907172 4.212004 -2.247370 + 16 H 1.0000 0 1.008 5.432219 3.843769 1.057969 + 17 H 1.0000 0 1.008 1.220430 -4.757414 -0.729187 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.416059180072 0.00000000 0.00000000 + N 2 1 0 1.395906310503 114.11275025 0.00000000 + C 1 2 3 1.429039920179 128.09769864 359.39574629 + C 4 1 2 1.444183327384 111.11065582 0.52386835 + C 3 2 1 1.369686522725 123.11877553 0.48772080 + N 5 4 1 1.389249457759 131.68782637 184.20992144 + C 7 5 4 1.373114972998 105.49619318 180.86898322 + N 8 7 5 1.328482541305 113.73105449 354.41977436 + H 8 7 5 1.098533355737 120.76697636 177.78009290 + O 2 1 3 1.222596578971 123.94543876 179.90233349 + O 4 1 2 1.227803939571 121.51749067 180.15153983 + H 7 5 4 1.021329186380 124.03866806 338.14976439 + C 1 2 3 1.463133585091 116.95559844 177.74612988 + H 14 1 2 1.103331981521 107.62093258 0.77444754 + H 14 1 2 1.107805614421 110.19931261 121.96208049 + H 14 1 2 1.108279946048 110.24396851 239.88243969 + H 3 2 1 1.022058110715 115.62028799 181.89269027 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.675964039762 0.00000000 0.00000000 + N 2 1 0 2.637880635463 114.11275025 0.00000000 + C 1 2 3 2.700494083579 128.09769864 359.39574629 + C 4 1 2 2.729110975931 111.11065582 0.52386835 + C 3 2 1 2.588332417272 123.11877553 0.48772080 + N 5 4 1 2.625301006863 131.68782637 184.20992144 + C 7 5 4 2.594811249353 105.49619318 180.86898322 + N 8 7 5 2.510468176762 113.73105449 354.41977436 + H 8 7 5 2.075927191320 120.76697636 177.78009290 + O 2 1 3 2.310372706525 123.94543876 179.90233349 + O 4 1 2 2.320213191938 121.51749067 180.15153983 + H 7 5 4 1.930032454838 124.03866806 338.14976439 + C 1 2 3 2.764921773165 116.95559844 177.74612988 + H 14 1 2 2.084995279872 107.62093258 0.77444754 + H 14 1 2 2.093449220876 110.19931261 121.96208049 + H 14 1 2 2.094345577748 110.24396851 239.88243969 + H 3 2 1 1.931409922204 115.62028799 181.89269027 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3645 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9594 + la=0 lb=0: 1036 shell pairs + la=1 lb=0: 1297 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 486 shell pairs + la=2 lb=1: 326 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.645136626410 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 6.049e-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 ... 91551 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +Grids setup in 0.9 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6547592677245575 0.00e+00 3.15e-04 1.44e-02 3.29e-02 0.700 1.3 + 2 -600.6564297591617105 -1.67e-03 2.80e-04 1.30e-02 2.54e-02 0.700 1.2 + ***Turning on AO-DIIS*** + 3 -600.6577000953909646 -1.27e-03 2.11e-04 9.68e-03 1.85e-02 0.700 1.3 + 4 -600.6585953712308310 -8.95e-04 5.12e-04 2.31e-02 1.31e-02 0.000 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6606830926464227 -2.09e-03 2.26e-05 5.42e-04 2.24e-04 1.3 + *** Restarting incremental Fock matrix formation *** + 6 -600.6606841159148189 -1.02e-06 3.46e-05 9.68e-04 1.52e-04 1.7 + 7 -600.6606809775005331 3.14e-06 2.49e-05 8.23e-04 4.66e-04 1.1 + 8 -600.6606848992869345 -3.92e-06 9.76e-06 1.97e-04 4.75e-05 1.1 + 9 -600.6606846568743094 2.42e-07 6.30e-06 1.79e-04 9.88e-05 1.2 + 10 -600.6606849605241223 -3.04e-07 3.36e-06 6.97e-05 1.48e-05 1.2 + 11 -600.6606849339577821 2.66e-08 2.32e-06 5.68e-05 3.54e-05 1.1 + 12 -600.6606849653337576 -3.14e-08 9.61e-07 3.00e-05 4.51e-06 1.1 + 13 -600.6606849565537232 8.78e-09 6.36e-07 2.39e-05 9.10e-06 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66068496441494 Eh -16344.80819 eV + +Components: +Nuclear Repulsion : 698.64513662641025 Eh 19011.10067 eV +Electronic Energy : -1299.30582159082542 Eh -35355.90887 eV +One Electron Energy: -2203.62112647650156 Eh -59963.57934 eV +Two Electron Energy: 904.31530488567626 Eh 24607.67048 eV + +Virial components: +Potential Energy : -1195.81174398747817 Eh -32539.69184 eV +Kinetic Energy : 595.15105902306323 Eh 16194.88365 eV +Virial Ratio : 2.00925752522460 + +DFT components: +N(Alpha) : 43.000005411485 electrons +N(Beta) : 43.000005411485 electrons +N(Total) : 86.000010822969 electrons +E(X) : -75.946699016016 Eh +E(C) : -2.947255752757 Eh +E(XC) : -78.893954768774 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.7800e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3889e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.3618e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.2352e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.1010e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7204e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 17 sec +Finished LeanSCF after 17.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021602582 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.682287546018 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec) +XC gradient ... done ( 7.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000293651 0.000138561 -0.000041917 + 2 C : 0.000326976 -0.000234425 -0.000081341 + 3 N : 0.000136513 -0.000366619 -0.000061596 + 4 C : 0.000043306 0.000382447 0.000025914 + 5 C : -0.000389380 -0.000015841 0.000066760 + 6 C : -0.000576769 -0.000091537 0.000093619 + 7 N : -0.000358357 -0.000011454 0.000030150 + 8 C : -0.000001049 -0.000060985 0.000001496 + 9 N : -0.000318711 -0.000271879 0.000029876 + 10 H : -0.000077389 -0.000018630 0.000012073 + 11 O : 0.000336525 -0.000270019 -0.000090258 + 12 O : 0.000017024 0.000488200 0.000040231 + 13 H : -0.000117321 0.000109356 0.000056955 + 14 C : 0.000388670 0.000270034 -0.000035846 + 15 H : 0.000089525 0.000021303 -0.000012909 + 16 H : 0.000072807 0.000076452 -0.000033257 + 17 H : 0.000083529 0.000071597 0.000023680 + 18 H : 0.000050448 -0.000216560 -0.000023630 + +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 ... 0.0014750753 +RMS gradient ... 0.0002007323 +MAX gradient ... 0.0005767690 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.004004286 -0.004301371 -0.001537623 + 2 C : 0.005439367 -0.002307538 -0.000516324 + 3 N : -0.002596222 0.005748898 0.000710481 + 4 C : 0.000420037 0.003391397 0.000431376 + 5 C : 0.001207903 -0.005175555 0.004596276 + 6 C : 0.001228901 0.000482110 -0.000350708 + 7 N : -0.006859129 0.008347395 -0.011503063 + 8 C : 0.006704316 -0.005463391 0.004878869 + 9 N : -0.003239378 0.000054052 -0.001407948 + 10 H : -0.000450063 0.001585094 -0.000308902 + 11 O : -0.000923975 -0.000250016 -0.000651898 + 12 O : 0.000393068 -0.000820179 -0.000335576 + 13 H : 0.000971604 -0.002215875 0.004195571 + 14 C : 0.000453174 0.000271203 0.000638634 + 15 H : 0.000018820 -0.000598255 0.000282375 + 16 H : -0.000227455 0.000764900 0.000375626 + 17 H : 0.000297691 0.000793468 -0.000113994 + 18 H : 0.001165626 -0.000306337 0.000616827 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000697933 0.0002102022 -0.0000958495 + +Norm of the Cartesian gradient ... 0.0238456575 +RMS gradient ... 0.0032449830 +MAX gradient ... 0.0115030632 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.994 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.265 sec ( 2.6%) +RI-J Coulomb gradient .... 2.011 sec ( 20.1%) +XC gradient .... 7.687 sec ( 76.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.682287546 Eh +Current gradient norm .... 0.023845657 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 .... 0.933323848 +Lowest eigenvalues of augmented Hessian: + -0.002234391 0.009769274 0.015967790 0.016827617 0.017214772 +Length of the computed step .... 0.384684960 +The final length of the internal step .... 0.384684960 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0403259410 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0302308170 RMS(Int)= 1.1369917659 + Iter 5: RMS(Cart)= 0.0000005093 RMS(Int)= 0.0000004941 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001282521 +Previously predicted energy change .... -0.002117388 +Actually observed energy change .... -0.002572880 +Ratio of predicted to observed change .... 1.215120018 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0025728803 0.0000050000 NO + RMS gradient 0.0012649690 0.0001000000 NO + MAX gradient 0.0036728206 0.0003000000 NO + RMS step 0.0403259410 0.0020000000 NO + MAX step 0.1981822458 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0080 Max(Angles) 3.37 + Max(Dihed) 11.36 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 -0.000726 0.0012 1.4173 + 2. B(N 2,C 1) 1.3959 -0.000819 0.0008 1.3967 + 3. B(C 3,N 0) 1.4290 0.000842 -0.0017 1.4273 + 4. B(C 4,C 3) 1.4442 0.000917 -0.0012 1.4429 + 5. B(C 5,C 4) 1.3888 -0.001321 0.0036 1.3924 + 6. B(C 5,N 2) 1.3697 -0.000900 0.0020 1.3717 + 7. B(N 6,C 4) 1.3892 0.002240 -0.0079 1.3813 + 8. B(C 7,N 6) 1.3731 0.001432 -0.0080 1.3651 + 9. B(N 8,C 7) 1.3285 -0.002128 0.0052 1.3337 + 10. B(N 8,C 5) 1.3665 0.000818 -0.0038 1.3627 + 11. B(H 9,C 7) 1.0985 0.000223 -0.0008 1.0977 + 12. B(O 10,C 1) 1.2226 -0.000570 0.0002 1.2228 + 13. B(O 11,C 3) 1.2278 -0.000854 0.0005 1.2283 + 14. B(H 12,N 6) 1.0213 -0.000613 -0.0008 1.0205 + 15. B(C 13,N 0) 1.4631 0.001072 -0.0013 1.4618 + 16. B(H 14,C 13) 1.1033 0.000320 -0.0008 1.1025 + 17. B(H 15,C 13) 1.1078 0.000272 -0.0009 1.1069 + 18. B(H 16,C 13) 1.1083 0.000345 -0.0007 1.1076 + 19. B(H 17,N 2) 1.0221 0.000378 -0.0006 1.0214 + 20. A(C 1,N 0,C 13) 116.96 -0.000418 0.12 117.08 + 21. A(C 3,N 0,C 13) 114.93 -0.001947 0.40 115.33 + 22. A(C 1,N 0,C 3) 128.10 0.002355 -0.46 127.64 + 23. A(N 2,C 1,O 10) 121.94 0.001110 -0.14 121.80 + 24. A(N 0,C 1,N 2) 114.11 -0.003673 0.64 114.75 + 25. A(N 0,C 1,O 10) 123.95 0.002563 -0.39 123.55 + 26. A(C 5,N 2,H 17) 121.25 -0.000608 0.26 121.51 + 27. A(C 1,N 2,H 17) 115.62 -0.002544 0.22 115.84 + 28. A(C 1,N 2,C 5) 123.12 0.003147 -0.48 122.64 + 29. A(N 0,C 3,C 4) 111.11 -0.000605 0.08 111.19 + 30. A(C 4,C 3,O 11) 127.37 0.000787 -0.13 127.24 + 31. A(N 0,C 3,O 11) 121.52 -0.000181 0.08 121.60 + 32. A(C 3,C 4,N 6) 131.69 -0.000132 0.29 131.98 + 33. A(C 3,C 4,C 5) 123.29 -0.001062 0.32 123.61 + 34. A(C 5,C 4,N 6) 104.90 0.001164 -0.60 104.30 + 35. A(N 2,C 5,C 4) 120.26 -0.000164 -0.22 120.05 + 36. A(C 4,C 5,N 8) 112.10 0.000205 0.04 112.14 + 37. A(N 2,C 5,N 8) 127.64 -0.000039 0.23 127.86 + 38. A(C 7,N 6,H 12) 125.95 0.000279 3.37 129.32 + 39. A(C 4,N 6,H 12) 124.04 0.001362 2.14 126.18 + 40. A(C 4,N 6,C 7) 105.50 -0.003224 1.25 106.75 + 41. A(N 8,C 7,H 9) 125.41 0.000332 0.43 125.84 + 42. A(N 6,C 7,H 9) 120.77 -0.003038 0.49 121.26 + 43. A(N 6,C 7,N 8) 113.73 0.002624 -0.88 112.85 + 44. A(C 5,N 8,C 7) 103.49 -0.001023 0.26 103.74 + 45. A(H 15,C 13,H 16) 107.03 -0.000915 0.08 107.11 + 46. A(H 14,C 13,H 16) 110.75 0.000049 0.23 110.99 + 47. A(N 0,C 13,H 16) 110.24 0.000876 -0.37 109.87 + 48. A(H 14,C 13,H 15) 111.02 0.000561 -0.18 110.84 + 49. A(N 0,C 13,H 15) 110.20 0.000117 0.18 110.38 + 50. A(N 0,C 13,H 14) 107.62 -0.000656 0.05 107.67 + 51. D(N 2,C 1,N 0,C 3) -0.60 -0.000109 -3.09 -3.69 + 52. D(N 2,C 1,N 0,C 13) 177.75 -0.000558 -0.92 176.83 + 53. D(O 10,C 1,N 0,C 13) -2.35 -0.000590 0.51 -1.84 + 54. D(O 10,C 1,N 0,C 3) 179.30 -0.000140 -1.66 177.64 + 55. D(H 17,N 2,C 1,N 0) -178.11 0.000482 1.95 -176.16 + 56. D(C 5,N 2,C 1,N 0) 0.49 0.000246 2.45 2.94 + 57. D(C 5,N 2,C 1,O 10) -179.42 0.000275 1.04 -178.38 + 58. D(H 17,N 2,C 1,O 10) 1.99 0.000511 0.53 2.52 + 59. D(O 11,C 3,N 0,C 13) 1.77 0.000612 -0.74 1.04 + 60. D(O 11,C 3,N 0,C 1) -179.85 0.000190 1.40 -178.45 + 61. D(C 4,C 3,N 0,C 1) 0.52 -0.000107 2.24 2.76 + 62. D(C 4,C 3,N 0,C 13) -177.85 0.000315 0.11 -177.75 + 63. D(N 6,C 4,C 3,N 0) -175.79 0.000778 -1.80 -177.59 + 64. D(C 5,C 4,C 3,O 11) -179.94 -0.000062 0.31 -179.63 + 65. D(C 5,C 4,C 3,N 0) -0.34 0.000251 -0.59 -0.93 + 66. D(N 6,C 4,C 3,O 11) 4.61 0.000465 -0.90 3.71 + 67. D(N 8,C 5,C 4,N 6) -2.86 -0.000943 1.11 -1.75 + 68. D(N 2,C 5,C 4,N 6) 176.78 -0.000571 1.13 177.91 + 69. D(N 2,C 5,C 4,C 3) 0.29 -0.000138 0.17 0.46 + 70. D(N 8,C 5,N 2,H 17) -2.28 0.000013 -0.69 -2.97 + 71. D(N 8,C 5,N 2,C 1) 179.20 0.000284 -1.20 178.00 + 72. D(N 8,C 5,C 4,C 3) -179.34 -0.000510 0.15 -179.20 + 73. D(C 4,C 5,N 2,H 17) 178.15 -0.000424 -0.74 177.41 + 74. D(C 4,C 5,N 2,C 1) -0.37 -0.000153 -1.25 -1.62 + 75. D(H 12,N 6,C 4,C 5) 162.08 -0.001993 9.07 171.15 + 76. D(H 12,N 6,C 4,C 3) -21.85 -0.002517 10.13 -11.72 + 77. D(C 7,N 6,C 4,C 5) 4.80 0.001873 -2.88 1.93 + 78. D(C 7,N 6,C 4,C 3) -179.13 0.001349 -1.81 -180.94 + 79. D(H 9,C 7,N 6,C 4) 177.78 -0.001181 0.31 178.09 + 80. D(N 8,C 7,N 6,H 12) -162.29 0.001073 -7.86 -170.15 + 81. D(N 8,C 7,N 6,C 4) -5.58 -0.002592 3.81 -1.77 + 82. D(H 9,C 7,N 6,H 12) 21.07 0.002484 -11.36 9.71 + 83. D(C 5,N 8,C 7,H 9) -179.81 0.000489 0.27 -179.54 + 84. D(C 5,N 8,C 7,N 6) 3.74 0.002104 -3.15 0.58 + 85. D(C 7,N 8,C 5,C 4) -0.41 -0.000603 1.25 0.84 + 86. D(C 7,N 8,C 5,N 2) 179.99 -0.001008 1.25 181.24 + 87. D(H 16,C 13,N 0,C 1) -120.12 -0.000147 -0.72 -120.83 + 88. D(H 15,C 13,N 0,C 3) -59.47 0.000049 1.19 -58.28 + 89. D(H 15,C 13,N 0,C 1) 121.96 0.000370 -0.70 121.26 + 90. D(H 14,C 13,N 0,C 3) 179.34 -0.000297 1.27 180.62 + 91. D(H 14,C 13,N 0,C 1) 0.77 0.000024 -0.62 0.16 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.219 %) +Internal coordinates : 0.000 s ( 0.252 %) +B/P matrices and projection : 0.001 s ( 6.853 %) +Hessian update/contruction : 0.010 s (80.223 %) +Making the step : 0.001 s ( 6.300 %) +Converting the step to Cartesian: 0.000 s ( 0.854 %) +Storing new data : 0.000 s ( 0.333 %) +Checking convergence : 0.000 s ( 0.406 %) +Final printing : 0.001 s ( 4.560 %) +Total time : 0.012 s + +Time for energy+gradient : 28.492 s +Time for complete geometry iter : 28.529 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.527361 0.640842 -0.279111 + C 1.697139 -0.752654 -0.472783 + N 0.538831 -1.512418 -0.295033 + C 0.314871 1.341051 -0.002399 + C -0.796105 0.429718 0.130416 + C -0.680931 -0.949476 -0.017360 + N -2.144294 0.646381 0.349966 + C -2.733321 -0.586859 0.364506 + N -1.875508 -1.582003 0.138078 + H -3.809523 -0.698893 0.549501 + O 2.770260 -1.270097 -0.748279 + O 0.291603 2.563119 0.119166 + H -2.552297 1.540433 0.625005 + C 2.722260 1.476770 -0.381193 + H 3.575252 0.815398 -0.606128 + H 2.593849 2.237521 -1.174975 + H 2.882830 2.021828 0.569509 + H 0.654733 -2.524496 -0.369839 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.886295 1.211016 -0.527443 + 1 C 6.0000 0 12.011 3.207128 -1.422310 -0.893430 + 2 N 7.0000 0 14.007 1.018243 -2.858057 -0.557531 + 3 C 6.0000 0 12.011 0.595020 2.534219 -0.004533 + 4 C 6.0000 0 12.011 -1.504420 0.812050 0.246451 + 5 C 6.0000 0 12.011 -1.286773 -1.794249 -0.032806 + 6 N 7.0000 0 14.007 -4.052129 1.221482 0.661339 + 7 C 6.0000 0 12.011 -5.165229 -1.109004 0.688817 + 8 N 7.0000 0 14.007 -3.544197 -2.989553 0.260930 + 9 H 1.0000 0 1.008 -7.198955 -1.320716 1.038407 + 10 O 8.0000 0 15.999 5.235033 -2.400136 -1.414043 + 11 O 8.0000 0 15.999 0.551050 4.843593 0.225191 + 12 H 1.0000 0 1.008 -4.823142 2.910997 1.181088 + 13 C 6.0000 0 12.011 5.144325 2.790691 -0.720349 + 14 H 1.0000 0 1.008 6.756247 1.540879 -1.145416 + 15 H 1.0000 0 1.008 4.901665 4.228301 -2.220382 + 16 H 1.0000 0 1.008 5.447758 3.820701 1.076215 + 17 H 1.0000 0 1.008 1.237265 -4.770607 -0.698895 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.417096831857 0.00000000 0.00000000 + N 2 1 0 1.396608476949 114.72026631 0.00000000 + C 1 2 3 1.427233615578 127.64104679 356.26500332 + C 4 1 2 1.443064023693 111.22617348 2.71578359 + C 3 2 1 1.371796535995 122.68174985 2.95199514 + N 5 4 1 1.383025598893 131.77119917 182.42206360 + C 7 5 4 1.366764579488 106.28674656 179.01828262 + N 8 7 5 1.333200724622 113.22920747 358.42184190 + H 8 7 5 1.097717678056 121.09108397 178.36376149 + O 2 1 3 1.222798129160 123.50767538 181.37419399 + O 4 1 2 1.228319719439 121.55988652 181.51890978 + H 7 5 4 1.020511252706 124.73358406 348.31761839 + C 1 2 3 1.461840817164 117.05440490 176.77773733 + H 14 1 2 1.102544532226 107.67451254 0.16068424 + H 14 1 2 1.106942390007 110.38020021 121.26768115 + H 14 1 2 1.107566415250 109.87520510 239.16924263 + H 3 2 1 1.021435733590 115.82307745 183.88062926 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.677924917457 0.00000000 0.00000000 + N 2 1 0 2.639207537746 114.72026631 0.00000000 + C 1 2 3 2.697080662569 127.64104679 356.26500332 + C 4 1 2 2.726995798495 111.22617348 2.71578359 + C 3 2 1 2.592319764492 122.68174985 2.95199514 + N 5 4 1 2.613539618110 131.77119917 182.42206360 + C 7 5 4 2.582810744777 106.28674656 179.01828262 + N 8 7 5 2.519384251081 113.22920747 358.42184190 + H 8 7 5 2.074385783890 121.09108397 178.36376149 + O 2 1 3 2.310753581184 123.50767538 181.37419399 + O 4 1 2 2.321187874635 121.55988652 181.51890978 + H 7 5 4 1.928486784200 124.73358406 348.31761839 + C 1 2 3 2.762478795827 117.05440490 176.77773733 + H 14 1 2 2.083507216359 107.67451254 0.16068424 + H 14 1 2 2.091817963141 110.38020021 121.26768115 + H 14 1 2 2.092997199951 109.87520510 239.16924263 + H 3 2 1 1.930233799885 115.82307745 183.88062926 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3645 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9595 + la=0 lb=0: 1036 shell pairs + la=1 lb=0: 1297 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 486 shell pairs + la=2 lb=1: 326 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.922582331992 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.973e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91559 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5087 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6587869553782184 0.00e+00 2.61e-04 1.19e-02 2.26e-02 0.700 1.6 + 2 -600.6597211334649273 -9.34e-04 2.32e-04 1.07e-02 1.71e-02 0.700 1.4 + ***Turning on AO-DIIS*** + 3 -600.6604284490290411 -7.07e-04 1.76e-04 7.91e-03 1.24e-02 0.700 1.1 + 4 -600.6609258679200138 -4.97e-04 4.26e-04 1.89e-02 8.76e-03 0.000 1.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6620846792648081 -1.16e-03 1.80e-05 4.72e-04 2.50e-04 1.4 + *** Restarting incremental Fock matrix formation *** + 6 -600.6620850499111839 -3.71e-07 3.37e-05 1.03e-03 1.26e-04 1.7 + 7 -600.6620814182451795 3.63e-06 2.51e-05 8.03e-04 4.42e-04 1.3 + 8 -600.6620856648805784 -4.25e-06 6.55e-06 1.69e-04 2.93e-05 1.3 + 9 -600.6620855363057672 1.29e-07 4.68e-06 1.33e-04 9.18e-05 1.2 + 10 -600.6620856869378713 -1.51e-07 2.62e-06 7.47e-05 1.23e-05 1.4 + 11 -600.6620856759068374 1.10e-08 1.73e-06 5.61e-05 2.44e-05 1.3 + 12 -600.6620856920053484 -1.61e-08 6.61e-07 2.51e-05 3.23e-06 1.2 + 13 -600.6620856906317840 1.37e-09 4.24e-07 1.77e-05 6.02e-06 1.3 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66208569349828 Eh -16344.84631 eV + +Components: +Nuclear Repulsion : 698.92258233199163 Eh 19018.65035 eV +Electronic Energy : -1299.58466802548992 Eh -35363.49666 eV +One Electron Energy: -2204.18946122977468 Eh -59979.04452 eV +Two Electron Energy: 904.60479320428465 Eh 24615.54785 eV + +Virial components: +Potential Energy : -1195.81788427136826 Eh -32539.85893 eV +Kinetic Energy : 595.15579857787009 Eh 16195.01262 eV +Virial Ratio : 2.00925184149896 + +DFT components: +N(Alpha) : 43.000003282224 electrons +N(Beta) : 43.000003282224 electrons +N(Total) : 86.000006564449 electrons +E(X) : -75.951421566448 Eh +E(C) : -2.947688686600 Eh +E(XC) : -78.899110253048 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.3736e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7676e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.2396e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4997e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.0178e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2432e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 19 sec +Finished LeanSCF after 19.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021610531 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.683696224030 +------------------------- -------------------- + +------------------------------------------------------------------------------ + 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 ( 8.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000295682 0.000140902 -0.000040072 + 2 C : 0.000324900 -0.000233070 -0.000088363 + 3 N : 0.000136555 -0.000369111 -0.000061077 + 4 C : 0.000042278 0.000383094 0.000026672 + 5 C : -0.000382075 -0.000013171 0.000067486 + 6 C : -0.000568956 -0.000089067 0.000092563 + 7 N : -0.000350821 -0.000023681 0.000046191 + 8 C : -0.000019154 -0.000064941 0.000002497 + 9 N : -0.000318008 -0.000269335 0.000034489 + 10 H : -0.000078606 -0.000018523 0.000011681 + 11 O : 0.000335994 -0.000268256 -0.000098499 + 12 O : 0.000015197 0.000488145 0.000041336 + 13 H : -0.000120111 0.000115510 0.000044898 + 14 C : 0.000389376 0.000269437 -0.000035737 + 15 H : 0.000089365 0.000021234 -0.000013247 + 16 H : 0.000072615 0.000076838 -0.000032653 + 17 H : 0.000084483 0.000071143 0.000024354 + 18 H : 0.000051286 -0.000217146 -0.000022516 + +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 ... 0.0014701183 +RMS gradient ... 0.0002000578 +MAX gradient ... 0.0005689561 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000958347 -0.002047840 0.001157624 + 2 C : 0.002692283 -0.000706263 -0.003301665 + 3 N : -0.001782206 0.001820794 0.000697182 + 4 C : -0.000562156 0.002101914 -0.001974631 + 5 C : -0.000735321 -0.001909965 0.003390681 + 6 C : -0.001072031 -0.001051455 -0.000879112 + 7 N : -0.003819641 0.002684999 -0.004012634 + 8 C : 0.002905429 -0.001864724 -0.001304501 + 9 N : 0.001561799 0.000531994 0.001298905 + 10 H : -0.000145439 0.001721532 0.000137465 + 11 O : -0.001024981 0.000197620 0.000154532 + 12 O : 0.000545182 -0.001025953 0.000305730 + 13 H : 0.000916422 -0.000991667 0.002453827 + 14 C : 0.000894705 0.000048396 0.000262211 + 15 H : -0.000337114 -0.000216915 -0.000014029 + 16 H : 0.000126678 0.000321477 0.000727773 + 17 H : -0.000306694 0.000400977 -0.000311443 + 18 H : 0.001101432 -0.000014922 0.001212085 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000526691 0.0002081472 -0.0000903033 + +Norm of the Cartesian gradient ... 0.0115531413 +RMS gradient ... 0.0015721834 +MAX gradient ... 0.0040126338 + +------- +TIMINGS +------- + +Total SCF gradient time .... 10.765 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.393 sec ( 3.6%) +RI-J Coulomb gradient .... 2.220 sec ( 20.6%) +XC gradient .... 7.971 sec ( 74.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.683696224 Eh +Current gradient norm .... 0.011553141 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 .... 0.961079060 +Lowest eigenvalues of augmented Hessian: + -0.000975179 0.007384455 0.015968993 0.016827249 0.017363617 +Length of the computed step .... 0.287461769 +The final length of the internal step .... 0.287461769 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0301341814 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0274669593 RMS(Int)= 0.6561361998 + Iter 5: RMS(Cart)= 0.0000000556 RMS(Int)= 0.0000000523 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000527881 +Previously predicted energy change .... -0.001282521 +Actually observed energy change .... -0.001408678 +Ratio of predicted to observed change .... 1.098366472 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0014086780 0.0000050000 NO + RMS gradient 0.0007090594 0.0001000000 NO + MAX gradient 0.0024788312 0.0003000000 NO + RMS step 0.0301341814 0.0020000000 NO + MAX step 0.1340464308 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0033 Max(Angles) 1.19 + Max(Dihed) 7.68 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) 1.4171 -0.000463 0.0009 1.4180 + 2. B(N 2,C 1) 1.3966 0.000073 0.0000 1.3966 + 3. B(C 3,N 0) 1.4272 0.000610 -0.0018 1.4255 + 4. B(C 4,C 3) 1.4431 0.000656 -0.0010 1.4421 + 5. B(C 5,C 4) 1.3919 -0.000061 0.0019 1.3937 + 6. B(C 5,N 2) 1.3718 -0.000247 0.0018 1.3736 + 7. B(N 6,C 4) 1.3830 0.000173 -0.0033 1.3797 + 8. B(C 7,N 6) 1.3668 -0.000866 -0.0024 1.3643 + 9. B(N 8,C 7) 1.3332 -0.000107 0.0029 1.3361 + 10. B(N 8,C 5) 1.3606 -0.001747 -0.0010 1.3596 + 11. B(H 9,C 7) 1.0977 -0.000010 -0.0004 1.0973 + 12. B(O 10,C 1) 1.2228 -0.001018 0.0008 1.2236 + 13. B(O 11,C 3) 1.2283 -0.001001 0.0008 1.2291 + 14. B(H 12,N 6) 1.0205 -0.000575 0.0003 1.0208 + 15. B(C 13,N 0) 1.4618 0.000580 -0.0013 1.4605 + 16. B(H 14,C 13) 1.1025 -0.000129 -0.0005 1.1021 + 17. B(H 15,C 13) 1.1069 -0.000316 -0.0002 1.1067 + 18. B(H 16,C 13) 1.1076 -0.000112 -0.0005 1.1071 + 19. B(H 17,N 2) 1.0214 0.000051 -0.0002 1.0212 + 20. A(C 1,N 0,C 13) 117.05 -0.000173 0.18 117.24 + 21. A(C 3,N 0,C 13) 115.30 -0.000720 0.40 115.70 + 22. A(C 1,N 0,C 3) 127.64 0.000894 -0.57 127.07 + 23. A(N 2,C 1,O 10) 121.76 0.000433 -0.14 121.61 + 24. A(N 0,C 1,N 2) 114.72 -0.001501 0.23 114.96 + 25. A(N 0,C 1,O 10) 123.51 0.001047 -0.36 123.15 + 26. A(C 5,N 2,H 17) 121.49 0.000169 0.17 121.65 + 27. A(C 1,N 2,H 17) 115.82 -0.001471 0.43 116.25 + 28. A(C 1,N 2,C 5) 122.68 0.001298 -0.59 122.10 + 29. A(N 0,C 3,C 4) 111.23 0.000032 -0.04 111.18 + 30. A(C 4,C 3,O 11) 127.20 0.000482 -0.13 127.07 + 31. A(N 0,C 3,O 11) 121.56 -0.000524 0.14 121.69 + 32. A(C 3,C 4,N 6) 131.77 0.000004 0.09 131.86 + 33. A(C 3,C 4,C 5) 123.53 -0.000801 0.23 123.75 + 34. A(C 5,C 4,N 6) 104.64 0.000791 -0.28 104.36 + 35. A(N 2,C 5,C 4) 120.11 0.000032 -0.17 119.94 + 36. A(C 4,C 5,N 8) 112.08 -0.000120 0.01 112.08 + 37. A(N 2,C 5,N 8) 127.81 0.000090 0.14 127.95 + 38. A(C 7,N 6,H 12) 127.98 0.000772 1.19 129.17 + 39. A(C 4,N 6,H 12) 124.73 0.000617 0.44 125.18 + 40. A(C 4,N 6,C 7) 106.29 -0.001632 0.71 106.99 + 41. A(N 8,C 7,H 9) 125.68 0.001112 -0.07 125.61 + 42. A(N 6,C 7,H 9) 121.09 -0.002479 0.61 121.70 + 43. A(N 6,C 7,N 8) 113.23 0.001366 -0.51 112.72 + 44. A(C 5,N 8,C 7) 103.73 -0.000416 0.23 103.95 + 45. A(H 15,C 13,H 16) 107.11 -0.000693 0.23 107.34 + 46. A(H 14,C 13,H 16) 110.99 0.000445 0.02 111.01 + 47. A(N 0,C 13,H 16) 109.88 -0.000045 -0.16 109.72 + 48. A(H 14,C 13,H 15) 110.84 0.000220 -0.18 110.65 + 49. A(N 0,C 13,H 15) 110.38 0.000539 -0.00 110.38 + 50. A(N 0,C 13,H 14) 107.67 -0.000447 0.09 107.76 + 51. D(N 2,C 1,N 0,C 3) -3.73 -0.000907 1.31 -2.43 + 52. D(N 2,C 1,N 0,C 13) 176.78 -0.001075 2.83 179.61 + 53. D(O 10,C 1,N 0,C 13) -1.85 -0.000103 0.14 -1.71 + 54. D(O 10,C 1,N 0,C 3) 177.64 0.000065 -1.39 176.25 + 55. D(H 17,N 2,C 1,N 0) -176.12 0.001112 -2.37 -178.49 + 56. D(C 5,N 2,C 1,N 0) 2.95 0.000858 -1.16 1.79 + 57. D(C 5,N 2,C 1,O 10) -178.40 -0.000085 1.54 -176.85 + 58. D(H 17,N 2,C 1,O 10) 2.53 0.000169 0.33 2.86 + 59. D(O 11,C 3,N 0,C 13) 1.01 0.000241 -0.51 0.50 + 60. D(O 11,C 3,N 0,C 1) -178.48 0.000073 0.99 -177.50 + 61. D(C 4,C 3,N 0,C 1) 2.72 0.000529 -0.61 2.10 + 62. D(C 4,C 3,N 0,C 13) -177.79 0.000696 -2.11 -179.90 + 63. D(N 6,C 4,C 3,N 0) -177.58 0.000177 -0.83 -178.41 + 64. D(C 5,C 4,C 3,O 11) -179.66 0.000521 -1.69 -181.35 + 65. D(C 5,C 4,C 3,N 0) -0.94 0.000018 0.03 -0.91 + 66. D(N 6,C 4,C 3,O 11) 3.70 0.000680 -2.55 1.15 + 67. D(N 8,C 5,C 4,N 6) -1.75 -0.000535 1.28 -0.47 + 68. D(N 2,C 5,C 4,N 6) 177.90 -0.000146 0.75 178.65 + 69. D(N 2,C 5,C 4,C 3) 0.49 -0.000015 0.08 0.57 + 70. D(N 8,C 5,N 2,H 17) -2.96 -0.000317 1.03 -1.93 + 71. D(N 8,C 5,N 2,C 1) 178.02 -0.000035 -0.21 177.81 + 72. D(N 8,C 5,C 4,C 3) -179.16 -0.000404 0.61 -178.54 + 73. D(C 4,C 5,N 2,H 17) 177.46 -0.000773 1.66 179.12 + 74. D(C 4,C 5,N 2,C 1) -1.56 -0.000491 0.42 -1.14 + 75. D(H 12,N 6,C 4,C 5) 171.22 -0.000995 6.93 178.14 + 76. D(H 12,N 6,C 4,C 3) -11.68 -0.001169 7.68 -4.00 + 77. D(C 7,N 6,C 4,C 5) 1.92 0.000232 -0.90 1.01 + 78. D(C 7,N 6,C 4,C 3) 179.02 0.000059 -0.15 178.87 + 79. D(H 9,C 7,N 6,C 4) 178.36 -0.000507 0.78 179.14 + 80. D(N 8,C 7,N 6,H 12) -170.42 0.001423 -7.61 -178.02 + 81. D(N 8,C 7,N 6,C 4) -1.58 0.000107 0.40 -1.18 + 82. D(H 9,C 7,N 6,H 12) 9.53 0.000810 -7.22 2.30 + 83. D(C 5,N 8,C 7,H 9) -179.45 0.000254 0.23 -179.22 + 84. D(C 5,N 8,C 7,N 6) 0.49 -0.000395 0.42 0.90 + 85. D(C 7,N 8,C 5,C 4) 0.82 0.000569 -1.12 -0.30 + 86. D(C 7,N 8,C 5,N 2) -178.79 0.000144 -0.54 -179.34 + 87. D(H 16,C 13,N 0,C 1) -120.83 -0.000216 -0.58 -121.41 + 88. D(H 15,C 13,N 0,C 3) -58.28 0.000180 0.56 -57.73 + 89. D(H 15,C 13,N 0,C 1) 121.27 0.000335 -0.77 120.50 + 90. D(H 14,C 13,N 0,C 3) -179.39 -0.000131 0.73 -178.66 + 91. D(H 14,C 13,N 0,C 1) 0.16 0.000025 -0.59 -0.43 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.033 %) +Internal coordinates : 0.000 s ( 0.026 %) +B/P matrices and projection : 0.001 s ( 0.680 %) +Hessian update/contruction : 0.135 s (98.162 %) +Making the step : 0.001 s ( 0.560 %) +Converting the step to Cartesian: 0.000 s ( 0.080 %) +Storing new data : 0.000 s ( 0.030 %) +Checking convergence : 0.000 s ( 0.039 %) +Final printing : 0.001 s ( 0.390 %) +Total time : 0.138 s + +Time for energy+gradient : 31.360 s +Time for complete geometry iter : 31.635 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.532948 0.642007 -0.249702 + C 1.698676 -0.753470 -0.442603 + N 0.539840 -1.518595 -0.290282 + C 0.319913 1.336981 0.029371 + C -0.790922 0.425721 0.148291 + C -0.680986 -0.953721 -0.012784 + N -2.134785 0.640061 0.379987 + C -2.736015 -0.585165 0.367928 + N -1.879928 -1.579683 0.118351 + H -3.813139 -0.699518 0.543617 + O 2.768678 -1.264208 -0.744808 + O 0.287652 2.561141 0.135137 + H -2.551498 1.552491 0.569256 + C 2.721649 1.479095 -0.388778 + H 3.572017 0.818920 -0.624678 + H 2.574300 2.227478 -1.190690 + H 2.899534 2.034549 0.552237 + H 0.649075 -2.527920 -0.400802 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.896851 1.213217 -0.471867 + 1 C 6.0000 0 12.011 3.210032 -1.423851 -0.836398 + 2 N 7.0000 0 14.007 1.020150 -2.869728 -0.548553 + 3 C 6.0000 0 12.011 0.604547 2.526529 0.055503 + 4 C 6.0000 0 12.011 -1.494626 0.804495 0.280230 + 5 C 6.0000 0 12.011 -1.286877 -1.802271 -0.024158 + 6 N 7.0000 0 14.007 -4.034159 1.209540 0.718072 + 7 C 6.0000 0 12.011 -5.170319 -1.105802 0.695282 + 8 N 7.0000 0 14.007 -3.552548 -2.985169 0.223650 + 9 H 1.0000 0 1.008 -7.205788 -1.321897 1.027287 + 10 O 8.0000 0 15.999 5.232043 -2.389007 -1.407483 + 11 O 8.0000 0 15.999 0.543584 4.839855 0.255372 + 12 H 1.0000 0 1.008 -4.821632 2.933783 1.075738 + 13 C 6.0000 0 12.011 5.143171 2.795085 -0.734684 + 14 H 1.0000 0 1.008 6.750135 1.547534 -1.180470 + 15 H 1.0000 0 1.008 4.864721 4.209323 -2.250077 + 16 H 1.0000 0 1.008 5.479324 3.844740 1.043576 + 17 H 1.0000 0 1.008 1.226575 -4.777076 -0.757406 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418461080515 0.00000000 0.00000000 + N 2 1 0 1.396967699189 115.28244599 0.00000000 + C 1 2 3 1.425596430089 127.27460551 357.51840292 + C 4 1 2 1.441697425713 111.32342987 1.98913841 + C 3 2 1 1.373500549157 122.28321592 1.86635535 + N 5 4 1 1.380432123746 131.74336836 181.55063570 + C 7 5 4 1.364844805865 106.73658715 178.80818813 + N 8 7 5 1.335754586533 112.81142513 358.77148356 + H 8 7 5 1.097333004626 121.63685324 179.09199362 + O 2 1 3 1.223554858597 123.12182341 178.73972179 + O 4 1 2 1.229143480449 121.64791273 182.42412362 + H 7 5 4 1.020784750515 124.56375511 355.90121042 + C 1 2 3 1.460503073213 117.11773007 179.51827590 + H 14 1 2 1.102092389504 107.76137486 359.57140630 + H 14 1 2 1.106729555477 110.37768041 120.50616746 + H 14 1 2 1.107104387490 109.71818734 238.59432710 + H 3 2 1 1.021216989839 116.15454085 181.63103360 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.680502973799 0.00000000 0.00000000 + N 2 1 0 2.639886369401 115.28244599 0.00000000 + C 1 2 3 2.693986830364 127.27460551 357.51840292 + C 4 1 2 2.724413302576 111.32342987 1.98913841 + C 3 2 1 2.595539882698 122.28321592 1.86635535 + N 5 4 1 2.608638660348 131.74336836 181.55063570 + C 7 5 4 2.579182898391 106.73658715 178.80818813 + N 8 7 5 2.524210350677 112.81142513 358.77148356 + H 8 7 5 2.073658856456 121.63685324 179.09199362 + O 2 1 3 2.312183592578 123.12182341 178.73972179 + O 4 1 2 2.322744557344 121.64791273 182.42412362 + H 7 5 4 1.929003620156 124.56375511 355.90121042 + C 1 2 3 2.759950826122 117.11773007 179.51827590 + H 14 1 2 2.082652790442 107.76137486 359.57140630 + H 14 1 2 2.091415764168 110.37768041 120.50616746 + H 14 1 2 2.092124094019 109.71818734 238.59432710 + H 3 2 1 1.929820434104 116.15454085 181.63103360 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3648 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9597 + la=0 lb=0: 1037 shell pairs + la=1 lb=0: 1298 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 326 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.983192854781 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.920e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91561 +Total number of batches ... 1441 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5087 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6601043786761238 0.00e+00 2.56e-04 8.49e-03 1.64e-02 0.700 1.5 + 2 -600.6607919586456319 -6.88e-04 2.33e-04 7.57e-03 1.22e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6613156891107792 -5.24e-04 1.78e-04 5.59e-03 8.68e-03 0.700 1.3 + 4 -600.6616849347344669 -3.69e-04 4.33e-04 1.33e-02 6.13e-03 0.000 1.4 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6625465625907054 -8.62e-04 1.93e-05 4.91e-04 2.97e-04 1.4 + *** Restarting incremental Fock matrix formation *** + 6 -600.6625466378061446 -7.52e-08 4.45e-05 1.34e-03 1.77e-04 1.7 + 7 -600.6625397665261517 6.87e-06 3.43e-05 1.03e-03 6.13e-04 1.4 + 8 -600.6625475059622659 -7.74e-06 5.93e-06 1.49e-04 2.35e-05 1.2 + 9 -600.6625474057034353 1.00e-07 4.26e-06 1.16e-04 7.40e-05 1.1 + 10 -600.6625475255848414 -1.20e-07 2.05e-06 6.31e-05 1.04e-05 1.1 + 11 -600.6625475206581086 4.93e-09 1.29e-06 4.45e-05 1.77e-05 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66254753105341 Eh -16344.85887 eV + +Components: +Nuclear Repulsion : 698.98319285478146 Eh 19020.29965 eV +Electronic Energy : -1299.64574038583487 Eh -35365.15853 eV +One Electron Energy: -2204.31741154808469 Eh -59982.52622 eV +Two Electron Energy: 904.67167116224982 Eh 24617.36770 eV + +Virial components: +Potential Energy : -1195.81344978568700 Eh -32539.73826 eV +Kinetic Energy : 595.15090225463359 Eh 16194.87938 eV +Virial Ratio : 2.00926092064305 + +DFT components: +N(Alpha) : 42.999989853800 electrons +N(Beta) : 42.999989853800 electrons +N(Total) : 85.999979707600 electrons +E(X) : -75.951572292203 Eh +E(C) : -2.947722031958 Eh +E(XC) : -78.899294324162 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.9267e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4516e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2897e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9712e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7715e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.1632e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 15 sec +Finished LeanSCF after 15.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021614464 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.684161995169 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.0 sec) +XC gradient ... done ( 7.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000297764 0.000142253 -0.000034969 + 2 C : 0.000325265 -0.000232976 -0.000083755 + 3 N : 0.000137581 -0.000371411 -0.000058442 + 4 C : 0.000042850 0.000383025 0.000033343 + 5 C : -0.000370541 -0.000007048 0.000067843 + 6 C : -0.000546271 -0.000093604 0.000088596 + 7 N : -0.000349276 -0.000026792 0.000056310 + 8 C : -0.000052145 -0.000067806 0.000005865 + 9 N : -0.000319523 -0.000267182 0.000029224 + 10 H : -0.000079885 -0.000018602 0.000011593 + 11 O : 0.000336599 -0.000267477 -0.000099489 + 12 O : 0.000013563 0.000487823 0.000043144 + 13 H : -0.000121024 0.000117850 0.000035608 + 14 C : 0.000388968 0.000269386 -0.000040781 + 15 H : 0.000089033 0.000021252 -0.000014280 + 16 H : 0.000072525 0.000077415 -0.000034271 + 17 H : 0.000084457 0.000070850 0.000022830 + 18 H : 0.000050062 -0.000216956 -0.000028370 + +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 ... 0.0014603830 +RMS gradient ... 0.0001987330 +MAX gradient ... 0.0005462714 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000885465 0.000548242 0.000178014 + 2 C : 0.001202977 -0.000107763 0.003126382 + 3 N : -0.000845469 -0.001091727 -0.001262062 + 4 C : -0.000440589 -0.000095529 0.000429424 + 5 C : -0.001050498 0.000783913 0.001464845 + 6 C : -0.001466412 -0.001341120 0.000511235 + 7 N : -0.001557241 -0.000889838 -0.002211646 + 8 C : 0.000219591 -0.000081762 0.001258962 + 9 N : 0.002515545 0.001120099 -0.001759931 + 10 H : 0.000000527 0.001134951 0.000315749 + 11 O : -0.000934384 0.000508828 -0.002097178 + 12 O : 0.000179456 -0.000337735 -0.000670131 + 13 H : 0.000738827 -0.000097831 0.000360261 + 14 C : 0.000683622 -0.000102438 -0.000645123 + 15 H : -0.000464414 0.000133656 -0.000165088 + 16 H : 0.000403823 0.000025187 0.000640404 + 17 H : -0.000669691 -0.000067151 -0.000240858 + 18 H : 0.000598867 -0.000041982 0.000766740 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000567379 0.0001984944 -0.0000517013 + +Norm of the Cartesian gradient ... 0.0074916704 +RMS gradient ... 0.0010194872 +MAX gradient ... 0.0031263824 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.854 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.283 sec ( 2.9%) +RI-J Coulomb gradient .... 1.990 sec ( 20.2%) +XC gradient .... 7.548 sec ( 76.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.684161995 Eh +Current gradient norm .... 0.007491670 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 .... 0.989913042 +Lowest eigenvalues of augmented Hessian: + -0.000347851 0.006426473 0.015952906 0.016767572 0.017178661 +Length of the computed step .... 0.143119930 +The final length of the internal step .... 0.143119930 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0150030453 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0150315196 RMS(Int)= 0.9259204259 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000177488 +Previously predicted energy change .... -0.000527881 +Actually observed energy change .... -0.000465771 +Ratio of predicted to observed change .... 0.882341353 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004657711 0.0000050000 NO + RMS gradient 0.0005239451 0.0001000000 NO + MAX gradient 0.0020005783 0.0003000000 NO + RMS step 0.0150030453 0.0020000000 NO + MAX step 0.0591308565 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0016 Max(Angles) 0.37 + Max(Dihed) 3.39 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) 1.4185 0.000077 0.0005 1.4190 + 2. B(N 2,C 1) 1.3970 0.000743 -0.0005 1.3964 + 3. B(C 3,N 0) 1.4256 0.000221 -0.0006 1.4250 + 4. B(C 4,C 3) 1.4417 0.000154 -0.0005 1.4412 + 5. B(C 5,C 4) 1.3932 0.000640 -0.0001 1.3931 + 6. B(C 5,N 2) 1.3735 0.000516 0.0003 1.3738 + 7. B(N 6,C 4) 1.3804 -0.000633 -0.0001 1.3804 + 8. B(C 7,N 6) 1.3648 -0.001329 0.0006 1.3655 + 9. B(N 8,C 7) 1.3358 0.000966 0.0002 1.3359 + 10. B(N 8,C 5) 1.3589 -0.002001 0.0016 1.3605 + 11. B(H 9,C 7) 1.0973 -0.000068 -0.0000 1.0973 + 12. B(O 10,C 1) 1.2236 -0.000512 0.0005 1.2241 + 13. B(O 11,C 3) 1.2291 -0.000399 0.0004 1.2296 + 14. B(H 12,N 6) 1.0208 -0.000323 0.0004 1.0212 + 15. B(C 13,N 0) 1.4605 -0.000005 -0.0003 1.4602 + 16. B(H 14,C 13) 1.1021 -0.000404 0.0002 1.1023 + 17. B(H 15,C 13) 1.1067 -0.000502 0.0004 1.1071 + 18. B(H 16,C 13) 1.1071 -0.000344 0.0001 1.1072 + 19. B(H 17,N 2) 1.0212 0.000023 0.0000 1.0212 + 20. A(C 1,N 0,C 13) 117.12 0.000134 0.01 117.12 + 21. A(C 3,N 0,C 13) 115.58 0.000225 0.06 115.64 + 22. A(C 1,N 0,C 3) 127.27 -0.000363 -0.07 127.20 + 23. A(N 2,C 1,O 10) 121.58 -0.000200 0.05 121.63 + 24. A(N 0,C 1,N 2) 115.28 0.000434 0.20 115.49 + 25. A(N 0,C 1,O 10) 123.12 -0.000260 -0.01 123.11 + 26. A(C 5,N 2,H 17) 121.56 0.000636 -0.07 121.49 + 27. A(C 1,N 2,H 17) 116.15 -0.000227 0.16 116.31 + 28. A(C 1,N 2,C 5) 122.28 -0.000410 -0.09 122.19 + 29. A(N 0,C 3,C 4) 111.32 0.000445 -0.00 111.32 + 30. A(C 4,C 3,O 11) 127.03 0.000098 -0.07 126.96 + 31. A(N 0,C 3,O 11) 121.65 -0.000547 0.09 121.74 + 32. A(C 3,C 4,N 6) 131.74 0.000006 0.00 131.74 + 33. A(C 3,C 4,C 5) 123.75 -0.000228 0.11 123.86 + 34. A(C 5,C 4,N 6) 104.48 0.000212 -0.10 104.38 + 35. A(N 2,C 5,C 4) 120.05 0.000126 -0.03 120.01 + 36. A(C 4,C 5,N 8) 112.05 -0.000353 0.03 112.08 + 37. A(N 2,C 5,N 8) 127.90 0.000223 0.02 127.92 + 38. A(C 7,N 6,H 12) 128.63 0.000564 0.21 128.84 + 39. A(C 4,N 6,H 12) 124.56 -0.000569 0.14 124.71 + 40. A(C 4,N 6,C 7) 106.74 -0.000025 0.19 106.93 + 41. A(N 8,C 7,H 9) 125.55 0.001283 -0.23 125.32 + 42. A(N 6,C 7,H 9) 121.64 -0.001119 0.37 122.01 + 43. A(N 6,C 7,N 8) 112.81 -0.000166 -0.14 112.67 + 44. A(C 5,N 8,C 7) 103.92 0.000317 0.03 103.95 + 45. A(H 15,C 13,H 16) 107.34 -0.000252 0.15 107.49 + 46. A(H 14,C 13,H 16) 111.01 0.000544 -0.10 110.91 + 47. A(N 0,C 13,H 16) 109.72 -0.000851 0.11 109.83 + 48. A(H 14,C 13,H 15) 110.65 -0.000125 -0.07 110.58 + 49. A(N 0,C 13,H 15) 110.38 0.000834 -0.14 110.24 + 50. A(N 0,C 13,H 14) 107.76 -0.000145 0.04 107.80 + 51. D(N 2,C 1,N 0,C 3) -2.48 0.000170 0.06 -2.42 + 52. D(N 2,C 1,N 0,C 13) 179.52 0.000315 -0.03 179.48 + 53. D(O 10,C 1,N 0,C 13) -1.74 -0.000966 2.70 0.96 + 54. D(O 10,C 1,N 0,C 3) 176.26 -0.001110 2.79 179.05 + 55. D(H 17,N 2,C 1,N 0) -178.37 -0.000041 -0.66 -179.02 + 56. D(C 5,N 2,C 1,N 0) 1.87 -0.000086 -0.18 1.68 + 57. D(C 5,N 2,C 1,O 10) -176.89 0.001174 -2.92 -179.81 + 58. D(H 17,N 2,C 1,O 10) 2.87 0.001219 -3.39 -0.52 + 59. D(O 11,C 3,N 0,C 13) 0.45 0.000203 -0.51 -0.06 + 60. D(O 11,C 3,N 0,C 1) -177.58 0.000347 -0.61 -178.19 + 61. D(C 4,C 3,N 0,C 1) 1.99 -0.000165 0.06 2.05 + 62. D(C 4,C 3,N 0,C 13) -179.98 -0.000309 0.16 -179.82 + 63. D(N 6,C 4,C 3,N 0) -178.45 0.000421 -1.11 -179.56 + 64. D(C 5,C 4,C 3,O 11) 178.59 -0.000470 0.61 179.19 + 65. D(C 5,C 4,C 3,N 0) -0.95 0.000080 -0.12 -1.07 + 66. D(N 6,C 4,C 3,O 11) 1.09 -0.000129 -0.38 0.71 + 67. D(N 8,C 5,C 4,N 6) -0.43 -0.000056 0.40 -0.04 + 68. D(N 2,C 5,C 4,N 6) 178.66 -0.000287 0.76 179.42 + 69. D(N 2,C 5,C 4,C 3) 0.58 -0.000023 -0.00 0.58 + 70. D(N 8,C 5,N 2,H 17) -1.88 -0.000293 1.11 -0.76 + 71. D(N 8,C 5,N 2,C 1) 177.87 -0.000248 0.62 178.49 + 72. D(N 8,C 5,C 4,C 3) -178.51 0.000208 -0.37 -178.88 + 73. D(C 4,C 5,N 2,H 17) 179.19 -0.000016 0.68 179.87 + 74. D(C 4,C 5,N 2,C 1) -1.06 0.000030 0.18 -0.87 + 75. D(H 12,N 6,C 4,C 5) 178.05 -0.000121 2.09 180.13 + 76. D(H 12,N 6,C 4,C 3) -4.10 -0.000421 2.94 -1.16 + 77. D(C 7,N 6,C 4,C 5) 0.95 0.000449 -0.59 0.37 + 78. D(C 7,N 6,C 4,C 3) 178.81 0.000149 0.27 179.08 + 79. D(H 9,C 7,N 6,C 4) 179.09 -0.000353 0.52 179.61 + 80. D(N 8,C 7,N 6,H 12) -178.16 -0.000072 -2.30 -180.46 + 81. D(N 8,C 7,N 6,C 4) -1.23 -0.000718 0.61 -0.62 + 82. D(H 9,C 7,N 6,H 12) 2.16 0.000293 -2.39 -0.23 + 83. D(C 5,N 8,C 7,H 9) -179.41 0.000274 -0.26 -179.66 + 84. D(C 5,N 8,C 7,N 6) 0.93 0.000666 -0.36 0.57 + 85. D(C 7,N 8,C 5,C 4) -0.28 -0.000358 -0.03 -0.31 + 86. D(C 7,N 8,C 5,N 2) -179.28 -0.000102 -0.42 -179.70 + 87. D(H 16,C 13,N 0,C 1) -121.41 -0.000159 -0.10 -121.50 + 88. D(H 15,C 13,N 0,C 3) -57.73 0.000305 -0.39 -58.12 + 89. D(H 15,C 13,N 0,C 1) 120.51 0.000166 -0.27 120.24 + 90. D(H 14,C 13,N 0,C 3) -178.66 0.000052 -0.25 -178.92 + 91. D(H 14,C 13,N 0,C 1) -0.43 -0.000088 -0.12 -0.55 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.086 %) +Internal coordinates : 0.000 s ( 0.089 %) +B/P matrices and projection : 0.001 s ( 2.661 %) +Hessian update/contruction : 0.033 s (92.634 %) +Making the step : 0.001 s ( 2.198 %) +Converting the step to Cartesian: 0.000 s ( 0.349 %) +Storing new data : 0.000 s ( 0.134 %) +Checking convergence : 0.000 s ( 0.142 %) +Final printing : 0.001 s ( 1.704 %) +Total time : 0.036 s + +Time for energy+gradient : 27.368 s +Time for complete geometry iter : 27.431 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.531947 0.643940 -0.255407 + C 1.696153 -0.752020 -0.449896 + N 0.537970 -1.517926 -0.301256 + C 0.319194 1.338122 0.023638 + C -0.790691 0.426395 0.142178 + C -0.682445 -0.952731 -0.021172 + N -2.131515 0.638762 0.393392 + C -2.736103 -0.585703 0.376596 + N -1.881531 -1.579490 0.118514 + H -3.811963 -0.705232 0.556302 + O 2.776956 -1.267824 -0.703140 + O 0.286815 2.561516 0.142320 + H -2.551253 1.554966 0.558573 + C 2.721739 1.479588 -0.390343 + H 3.573000 0.818910 -0.622670 + H 2.576707 2.225350 -1.195681 + H 2.898634 2.035865 0.550515 + H 0.643395 -2.526324 -0.423416 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.894961 1.216870 -0.482649 + 1 C 6.0000 0 12.011 3.205265 -1.421112 -0.850180 + 2 N 7.0000 0 14.007 1.016616 -2.868465 -0.569290 + 3 C 6.0000 0 12.011 0.603189 2.528685 0.044669 + 4 C 6.0000 0 12.011 -1.494189 0.805770 0.268677 + 5 C 6.0000 0 12.011 -1.289633 -1.800400 -0.040009 + 6 N 7.0000 0 14.007 -4.027980 1.207085 0.743403 + 7 C 6.0000 0 12.011 -5.170485 -1.106817 0.711664 + 8 N 7.0000 0 14.007 -3.555579 -2.984804 0.223959 + 9 H 1.0000 0 1.008 -7.203566 -1.332696 1.051259 + 10 O 8.0000 0 15.999 5.247686 -2.395840 -1.328742 + 11 O 8.0000 0 15.999 0.542001 4.840564 0.268945 + 12 H 1.0000 0 1.008 -4.821170 2.938460 1.055550 + 13 C 6.0000 0 12.011 5.143341 2.796016 -0.737641 + 14 H 1.0000 0 1.008 6.751991 1.547516 -1.176676 + 15 H 1.0000 0 1.008 4.869271 4.205303 -2.259510 + 16 H 1.0000 0 1.008 5.477625 3.847228 1.040323 + 17 H 1.0000 0 1.008 1.215841 -4.774061 -0.800141 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418976283152 0.00000000 0.00000000 + N 2 1 0 1.396457672209 115.40423520 0.00000000 + C 1 2 3 1.424965462895 127.19889168 357.58891933 + C 4 1 2 1.441229613310 111.30537953 2.06559654 + C 3 2 1 1.373792208787 122.19704857 1.66564405 + N 5 4 1 1.380586289595 131.72632012 180.44700039 + C 7 5 4 1.365694419534 106.84548858 179.07309934 + N 8 7 5 1.335856865689 112.71679488 359.38890773 + H 8 7 5 1.097295350378 121.98521751 179.59543402 + O 2 1 3 1.224058711339 123.03066734 181.48386318 + O 4 1 2 1.229563621347 121.73740696 181.81515855 + H 7 5 4 1.021222238885 124.51452105 358.88449259 + C 1 2 3 1.460177780207 117.13253587 179.47923676 + H 14 1 2 1.102322936941 107.80128928 359.43191701 + H 14 1 2 1.107143405791 110.24109862 120.22585565 + H 14 1 2 1.107226384842 109.82682287 238.49044564 + H 3 2 1 1.021226649763 116.30961993 180.95260029 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.681476565686 0.00000000 0.00000000 + N 2 1 0 2.638922558088 115.40423520 0.00000000 + C 1 2 3 2.692794475168 127.19889168 357.58891933 + C 4 1 2 2.723529265254 111.30537953 2.06559654 + C 3 2 1 2.596091039522 122.19704857 1.66564405 + N 5 4 1 2.608929991581 131.72632012 180.44700039 + C 7 5 4 2.580788435543 106.84548858 179.07309934 + N 8 7 5 2.524403630271 112.71679488 359.38890773 + H 8 7 5 2.073587700239 121.98521751 179.59543402 + O 2 1 3 2.313135736271 123.03066734 181.48386318 + O 4 1 2 2.323538508579 121.73740696 181.81515855 + H 7 5 4 1.929830353362 124.51452105 358.88449259 + C 1 2 3 2.759336111428 117.13253587 179.47923676 + H 14 1 2 2.083088461958 107.80128928 359.43191701 + H 14 1 2 2.092197827922 110.24109862 120.22585565 + H 14 1 2 2.092354635602 109.82682287 238.49044564 + H 3 2 1 1.929838688714 116.30961993 180.95260029 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3648 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9598 + la=0 lb=0: 1037 shell pairs + la=1 lb=0: 1298 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 326 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.900057916355 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.913e-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 ... 91559 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5087 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6612427448477547 0.00e+00 1.46e-04 5.17e-03 1.83e-02 0.700 1.4 + 2 -600.6616479871034926 -4.05e-04 1.37e-04 4.76e-03 1.41e-02 0.700 1.1 + ***Turning on AO-DIIS*** + 3 -600.6619568329243748 -3.09e-04 1.04e-04 3.57e-03 1.02e-02 0.700 1.2 + 4 -600.6621744675934451 -2.18e-04 2.54e-04 8.53e-03 7.24e-03 0.000 1.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -600.6626821031144345 -5.08e-04 1.24e-05 3.59e-04 2.55e-04 1.2 + *** Restarting incremental Fock matrix formation *** + 6 -600.6626820898665073 1.32e-08 3.07e-05 1.12e-03 1.44e-04 1.7 + 7 -600.6626785382235312 3.55e-06 2.40e-05 8.34e-04 4.83e-04 1.3 + 8 -600.6626825289046110 -3.99e-06 4.77e-06 1.53e-04 1.88e-05 1.4 + 9 -600.6626824668913969 6.20e-08 3.50e-06 1.18e-04 5.11e-05 1.3 + 10 -600.6626825360441444 -6.92e-08 1.13e-06 3.52e-05 5.65e-06 1.2 + 11 -600.6626825347030945 1.34e-09 6.94e-07 2.37e-05 9.00e-06 1.0 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66268253898704 Eh -16344.86255 eV + +Components: +Nuclear Repulsion : 698.90005791635451 Eh 19018.03743 eV +Electronic Energy : -1299.56274045534155 Eh -35362.89998 eV +One Electron Energy: -2204.15415826043272 Eh -59978.08387 eV +Two Electron Energy: 904.59141780509106 Eh 24615.18389 eV + +Virial components: +Potential Energy : -1195.80487861181768 Eh -32539.50502 eV +Kinetic Energy : 595.14219607283064 Eh 16194.64247 eV +Virial Ratio : 2.00927591171082 + +DFT components: +N(Alpha) : 42.999990687104 electrons +N(Beta) : 42.999990687104 electrons +N(Total) : 85.999981374209 electrons +E(X) : -75.949679835842 Eh +E(C) : -2.947589253968 Eh +E(XC) : -78.897269089810 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.3410e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3694e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.9371e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5464e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.9951e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6866e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 14.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021613470 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.684296008789 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) +XC gradient ... done ( 7.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000297585 0.000142577 -0.000036120 + 2 C : 0.000324697 -0.000232586 -0.000085750 + 3 N : 0.000137714 -0.000371527 -0.000060275 + 4 C : 0.000042476 0.000383408 0.000031412 + 5 C : -0.000362961 -0.000002225 0.000066607 + 6 C : -0.000533302 -0.000097197 0.000086467 + 7 N : -0.000349393 -0.000026117 0.000060982 + 8 C : -0.000071046 -0.000069213 0.000007330 + 9 N : -0.000319913 -0.000267737 0.000029721 + 10 H : -0.000080352 -0.000018840 0.000012262 + 11 O : 0.000338020 -0.000268174 -0.000091818 + 12 O : 0.000013082 0.000487554 0.000044611 + 13 H : -0.000121143 0.000118053 0.000033360 + 14 C : 0.000389041 0.000269329 -0.000041919 + 15 H : 0.000089018 0.000021237 -0.000013920 + 16 H : 0.000072899 0.000077251 -0.000034584 + 17 H : 0.000084270 0.000070964 0.000022636 + 18 H : 0.000049309 -0.000216758 -0.000031003 + +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 ... 0.0014550498 +RMS gradient ... 0.0001980072 +MAX gradient ... 0.0005333021 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.001483862 0.000851012 0.001954450 + 2 C : -0.001474295 0.001028184 -0.003202915 + 3 N : 0.000267192 -0.001662180 0.000562717 + 4 C : -0.000538772 -0.000757479 -0.000589930 + 5 C : 0.000018625 0.001424548 0.000885124 + 6 C : -0.000641849 -0.000705872 0.000745608 + 7 N : -0.000359074 -0.001361550 -0.000784734 + 8 C : -0.001159064 -0.000134468 0.001156317 + 9 N : 0.001368883 0.000697538 -0.001467291 + 10 H : 0.000011638 0.000541838 0.000184416 + 11 O : 0.000311590 -0.000115174 0.001041583 + 12 O : 0.000060078 0.000127178 -0.000044644 + 13 H : 0.000502914 0.000296176 -0.000211663 + 14 C : 0.000430960 -0.000214096 -0.000277974 + 15 H : -0.000295016 0.000174164 -0.000293577 + 16 H : 0.000252492 -0.000081583 0.000266625 + 17 H : -0.000471031 -0.000054452 -0.000112918 + 18 H : 0.000230865 -0.000053784 0.000188806 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000419931 0.0001814079 -0.0000675975 + +Norm of the Cartesian gradient ... 0.0064499266 +RMS gradient ... 0.0008777238 +MAX gradient ... 0.0032029154 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.612 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.266 sec ( 2.8%) +RI-J Coulomb gradient .... 1.726 sec ( 18.0%) +XC gradient .... 7.591 sec ( 79.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.684296009 Eh +Current gradient norm .... 0.006449927 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 .... 0.997790555 +Lowest eigenvalues of augmented Hessian: + -0.000139873 0.006854818 0.013722752 0.016055040 0.016903821 +Length of the computed step .... 0.066585114 +The final length of the internal step .... 0.066585114 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0069800165 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0078189648 RMS(Int)= 1.4702407538 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000070246 +Previously predicted energy change .... -0.000177488 +Actually observed energy change .... -0.000134014 +Ratio of predicted to observed change .... 0.755057853 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001340136 0.0000050000 NO + RMS gradient 0.0003773412 0.0001000000 NO + MAX gradient 0.0009434839 0.0003000000 NO + RMS step 0.0069800165 0.0020000000 NO + MAX step 0.0240315365 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0013 Max(Angles) 0.27 + 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) 1.4190 0.000242 -0.0005 1.4185 + 2. B(N 2,C 1) 1.3965 0.000583 -0.0012 1.3953 + 3. B(C 3,N 0) 1.4250 0.000035 -0.0001 1.4248 + 4. B(C 4,C 3) 1.4412 -0.000136 0.0001 1.4414 + 5. B(C 5,C 4) 1.3930 0.000628 -0.0008 1.3922 + 6. B(C 5,N 2) 1.3738 0.000596 -0.0009 1.3729 + 7. B(N 6,C 4) 1.3806 -0.000257 0.0005 1.3811 + 8. B(C 7,N 6) 1.3657 -0.000345 0.0009 1.3665 + 9. B(N 8,C 7) 1.3359 0.000840 -0.0011 1.3348 + 10. B(N 8,C 5) 1.3602 -0.000643 0.0013 1.3615 + 11. B(H 9,C 7) 1.0973 -0.000040 0.0001 1.0974 + 12. B(O 10,C 1) 1.2241 0.000108 0.0001 1.2241 + 13. B(O 11,C 3) 1.2296 0.000121 0.0001 1.2296 + 14. B(H 12,N 6) 1.0212 0.000024 0.0001 1.0213 + 15. B(C 13,N 0) 1.4602 -0.000129 0.0002 1.4604 + 16. B(H 14,C 13) 1.1023 -0.000271 0.0006 1.1030 + 17. B(H 15,C 13) 1.1071 -0.000283 0.0007 1.1079 + 18. B(H 16,C 13) 1.1072 -0.000197 0.0005 1.1078 + 19. B(H 17,N 2) 1.0212 0.000054 -0.0001 1.0212 + 20. A(C 1,N 0,C 13) 117.13 0.000187 -0.01 117.12 + 21. A(C 3,N 0,C 13) 115.64 0.000436 -0.06 115.58 + 22. A(C 1,N 0,C 3) 127.20 -0.000629 0.07 127.26 + 23. A(N 2,C 1,O 10) 121.55 -0.000385 0.06 121.61 + 24. A(N 0,C 1,N 2) 115.40 0.000860 -0.27 115.13 + 25. A(N 0,C 1,O 10) 123.03 -0.000498 0.09 123.12 + 26. A(C 5,N 2,H 17) 121.49 0.000551 -0.08 121.41 + 27. A(C 1,N 2,H 17) 116.31 0.000186 0.00 116.31 + 28. A(C 1,N 2,C 5) 122.20 -0.000737 0.08 122.28 + 29. A(N 0,C 3,C 4) 111.31 0.000346 -0.11 111.20 + 30. A(C 4,C 3,O 11) 126.96 -0.000091 0.03 126.99 + 31. A(N 0,C 3,O 11) 121.74 -0.000255 0.08 121.81 + 32. A(C 3,C 4,N 6) 131.73 0.000028 0.02 131.74 + 33. A(C 3,C 4,C 5) 123.84 0.000149 -0.02 123.81 + 34. A(C 5,C 4,N 6) 104.42 -0.000179 0.01 104.43 + 35. A(N 2,C 5,C 4) 120.02 -0.000007 -0.03 119.98 + 36. A(C 4,C 5,N 8) 112.06 -0.000216 0.06 112.12 + 37. A(N 2,C 5,N 8) 127.92 0.000221 -0.00 127.91 + 38. A(C 7,N 6,H 12) 128.64 0.000265 0.02 128.66 + 39. A(C 4,N 6,H 12) 124.51 -0.000894 0.26 124.77 + 40. A(C 4,N 6,C 7) 106.85 0.000628 -0.09 106.76 + 41. A(N 8,C 7,H 9) 125.30 0.000943 -0.20 125.10 + 42. A(N 6,C 7,H 9) 121.99 -0.000208 0.08 122.07 + 43. A(N 6,C 7,N 8) 112.72 -0.000737 0.11 112.83 + 44. A(C 5,N 8,C 7) 103.95 0.000497 -0.10 103.85 + 45. A(H 15,C 13,H 16) 107.49 -0.000038 0.04 107.54 + 46. A(H 14,C 13,H 16) 110.91 0.000399 -0.11 110.79 + 47. A(N 0,C 13,H 16) 109.83 -0.000577 0.15 109.98 + 48. A(H 14,C 13,H 15) 110.58 -0.000210 0.04 110.62 + 49. A(N 0,C 13,H 15) 110.24 0.000397 -0.10 110.14 + 50. A(N 0,C 13,H 14) 107.80 0.000028 -0.01 107.79 + 51. D(N 2,C 1,N 0,C 3) -2.41 -0.000608 1.38 -1.03 + 52. D(N 2,C 1,N 0,C 13) 179.48 -0.000394 0.59 180.07 + 53. D(O 10,C 1,N 0,C 13) 0.96 0.000635 -0.77 0.20 + 54. D(O 10,C 1,N 0,C 3) 179.07 0.000420 0.02 179.10 + 55. D(H 17,N 2,C 1,N 0) -179.05 0.000460 -1.10 -180.15 + 56. D(C 5,N 2,C 1,N 0) 1.67 0.000499 -1.10 0.57 + 57. D(C 5,N 2,C 1,O 10) -179.79 -0.000515 0.25 -179.54 + 58. D(H 17,N 2,C 1,O 10) -0.51 -0.000554 0.25 -0.26 + 59. D(O 11,C 3,N 0,C 13) -0.05 0.000054 -0.21 -0.26 + 60. D(O 11,C 3,N 0,C 1) -178.18 0.000269 -0.99 -179.18 + 61. D(C 4,C 3,N 0,C 1) 2.07 0.000362 -0.86 1.20 + 62. D(C 4,C 3,N 0,C 13) -179.80 0.000147 -0.08 -179.88 + 63. D(N 6,C 4,C 3,N 0) -179.55 0.000048 -0.31 -179.86 + 64. D(C 5,C 4,C 3,O 11) 179.20 0.000067 0.27 179.47 + 65. D(C 5,C 4,C 3,N 0) -1.07 -0.000033 0.13 -0.94 + 66. D(N 6,C 4,C 3,O 11) 0.71 0.000148 -0.17 0.55 + 67. D(N 8,C 5,C 4,N 6) -0.04 0.000037 -0.10 -0.13 + 68. D(N 2,C 5,C 4,N 6) 179.42 -0.000107 0.41 179.82 + 69. D(N 2,C 5,C 4,C 3) 0.58 -0.000046 0.07 0.65 + 70. D(N 8,C 5,N 2,H 17) -0.77 -0.000323 1.05 0.27 + 71. D(N 8,C 5,N 2,C 1) 178.48 -0.000368 1.04 179.51 + 72. D(N 8,C 5,C 4,C 3) -178.87 0.000098 -0.43 -179.30 + 73. D(C 4,C 5,N 2,H 17) 179.87 -0.000151 0.45 180.31 + 74. D(C 4,C 5,N 2,C 1) -0.88 -0.000195 0.44 -0.44 + 75. D(H 12,N 6,C 4,C 5) -179.82 0.000056 -0.38 -180.20 + 76. D(H 12,N 6,C 4,C 3) -1.12 -0.000011 -0.01 -1.12 + 77. D(C 7,N 6,C 4,C 5) 0.37 0.000246 -0.46 -0.09 + 78. D(C 7,N 6,C 4,C 3) 179.07 0.000179 -0.09 178.98 + 79. D(H 9,C 7,N 6,C 4) 179.60 -0.000141 0.23 179.82 + 80. D(N 8,C 7,N 6,H 12) 179.59 -0.000257 0.65 180.24 + 81. D(N 8,C 7,N 6,C 4) -0.61 -0.000461 0.87 0.25 + 82. D(H 9,C 7,N 6,H 12) -0.21 0.000062 0.02 -0.19 + 83. D(C 5,N 8,C 7,H 9) -179.65 0.000132 -0.30 -179.95 + 84. D(C 5,N 8,C 7,N 6) 0.57 0.000466 -0.91 -0.34 + 85. D(C 7,N 8,C 5,C 4) -0.32 -0.000303 0.62 0.31 + 86. D(C 7,N 8,C 5,N 2) -179.71 -0.000143 0.08 -179.63 + 87. D(H 16,C 13,N 0,C 1) -121.51 -0.000164 0.15 -121.36 + 88. D(H 15,C 13,N 0,C 3) -58.10 0.000204 -0.68 -58.78 + 89. D(H 15,C 13,N 0,C 1) 120.23 -0.000005 0.07 120.29 + 90. D(H 14,C 13,N 0,C 3) -178.90 0.000208 -0.65 -179.55 + 91. D(H 14,C 13,N 0,C 1) -0.57 -0.000002 0.09 -0.48 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.987 %) +Internal coordinates : 0.000 s ( 1.096 %) +B/P matrices and projection : 0.001 s (31.396 %) +Hessian update/contruction : 0.000 s (11.842 %) +Making the step : 0.001 s (26.316 %) +Converting the step to Cartesian: 0.000 s ( 2.997 %) +Storing new data : 0.000 s ( 1.425 %) +Checking convergence : 0.000 s ( 1.754 %) +Final printing : 0.001 s (22.149 %) +Total time : 0.003 s + +Time for energy+gradient : 25.866 s +Time for complete geometry iter : 25.893 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.530922 0.643288 -0.257949 + C 1.698691 -0.753631 -0.439421 + N 0.537479 -1.515308 -0.303048 + C 0.319595 1.338807 0.023394 + C -0.790759 0.427353 0.139911 + C -0.682688 -0.950731 -0.025060 + N -2.131005 0.639653 0.397660 + C -2.735442 -0.585723 0.372150 + N -1.880959 -1.579978 0.121681 + H -3.811314 -0.708336 0.550455 + O 2.778611 -1.270077 -0.695437 + O 0.288567 2.561739 0.147658 + H -2.552053 1.554005 0.570181 + C 2.720702 1.479253 -0.392928 + H 3.574172 0.817132 -0.615851 + H 2.577474 2.218236 -1.205794 + H 2.895143 2.043484 0.544278 + H 0.639873 -2.523001 -0.432835 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.893023 1.215638 -0.487453 + 1 C 6.0000 0 12.011 3.210061 -1.424157 -0.830386 + 2 N 7.0000 0 14.007 1.015688 -2.863517 -0.572678 + 3 C 6.0000 0 12.011 0.603946 2.529978 0.044208 + 4 C 6.0000 0 12.011 -1.494318 0.807580 0.264394 + 5 C 6.0000 0 12.011 -1.290093 -1.796622 -0.047356 + 6 N 7.0000 0 14.007 -4.027015 1.208770 0.751469 + 7 C 6.0000 0 12.011 -5.169237 -1.106856 0.703262 + 8 N 7.0000 0 14.007 -3.554497 -2.985727 0.229944 + 9 H 1.0000 0 1.008 -7.202340 -1.338560 1.040209 + 10 O 8.0000 0 15.999 5.250814 -2.400098 -1.314185 + 11 O 8.0000 0 15.999 0.545312 4.840985 0.279034 + 12 H 1.0000 0 1.008 -4.822682 2.936644 1.077487 + 13 C 6.0000 0 12.011 5.141382 2.795383 -0.742525 + 14 H 1.0000 0 1.008 6.754207 1.544156 -1.163789 + 15 H 1.0000 0 1.008 4.870721 4.191859 -2.278620 + 16 H 1.0000 0 1.008 5.471028 3.861625 1.028537 + 17 H 1.0000 0 1.008 1.209185 -4.767781 -0.817940 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418612593860 0.00000000 0.00000000 + N 2 1 0 1.395407361922 115.25083418 0.00000000 + C 1 2 3 1.424856130372 127.33447297 358.96826962 + C 4 1 2 1.441252988943 111.23666666 1.18538544 + C 3 2 1 1.372891359010 122.33808617 0.57114508 + N 5 4 1 1.381218369695 131.71588684 180.14591268 + C 7 5 4 1.366580943104 106.73058549 178.97497784 + N 8 7 5 1.334698816090 112.84860721 0.27457023 + H 8 7 5 1.097418234823 122.05722591 179.82863554 + O 2 1 3 1.224127313296 123.12874321 180.12512818 + O 4 1 2 1.229620511970 121.79517164 180.80544748 + H 7 5 4 1.021315274821 124.69180448 358.93509236 + C 1 2 3 1.460353961349 117.09785890 180.05225840 + H 14 1 2 1.102954995719 107.78644724 359.50902171 + H 14 1 2 1.107863511167 110.14058565 120.27930406 + H 14 1 2 1.107764207437 109.97836667 238.63063743 + H 3 2 1 1.021163686652 116.28143983 179.85453049 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.680789292526 0.00000000 0.00000000 + N 2 1 0 2.636937759290 115.25083418 0.00000000 + C 1 2 3 2.692587866642 127.33447297 358.96826962 + C 4 1 2 2.723573438798 111.23666666 1.18538544 + C 3 2 1 2.594388680155 122.33808617 0.57114508 + N 5 4 1 2.610124449865 131.71588684 180.14591268 + C 7 5 4 2.582463722303 106.73058549 178.97497784 + N 8 7 5 2.522215233679 112.84860721 0.27457023 + H 8 7 5 2.073819918186 122.05722591 179.82863554 + O 2 1 3 2.313265375182 123.12874321 180.12512818 + O 4 1 2 2.323646016275 121.79517164 180.80544748 + H 7 5 4 1.930006165802 124.69180448 358.93509236 + C 1 2 3 2.759669045537 117.09785890 180.05225840 + H 14 1 2 2.084282879948 107.78644724 359.50902171 + H 14 1 2 2.093558629869 110.14058565 120.27930406 + H 14 1 2 2.093370973016 109.97836667 238.63063743 + H 3 2 1 1.929719705678 116.28143983 179.85453049 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3648 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9600 + la=0 lb=0: 1037 shell pairs + la=1 lb=0: 1298 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 326 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.946443139984 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.910e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91549 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -600.6625688760478852 0.00e+00 6.58e-05 1.19e-03 3.74e-03 0.700 1.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -600.6626194146311946 -5.05e-05 1.99e-04 3.85e-03 2.85e-03 1.2 + *** Restarting incremental Fock matrix formation *** + 3 -600.6627472102144338 -1.28e-04 3.69e-05 7.60e-04 1.30e-04 1.6 + 4 -600.6627484164883981 -1.21e-06 1.66e-05 3.83e-04 1.00e-04 1.1 + 5 -600.6627482533741613 1.63e-07 1.32e-05 2.49e-04 1.40e-04 1.1 + 6 -600.6627486947789976 -4.41e-07 7.96e-06 1.51e-04 3.44e-05 1.3 + 7 -600.6627486128185183 8.20e-08 5.62e-06 1.14e-04 6.16e-05 1.2 + 8 -600.6627487570932544 -1.44e-07 3.28e-06 6.98e-05 1.56e-05 1.2 + 9 -600.6627487418021474 1.53e-08 2.23e-06 5.95e-05 2.27e-05 1.2 + 10 -600.6627487660911129 -2.43e-08 1.85e-06 4.36e-05 8.63e-06 1.2 + 11 -600.6627487576580506 8.43e-09 1.19e-06 2.77e-05 1.57e-05 1.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66274876862315 Eh -16344.86435 eV + +Components: +Nuclear Repulsion : 698.94644313998367 Eh 19019.29964 eV +Electronic Energy : -1299.60919190860682 Eh -35364.16399 eV +One Electron Energy: -2204.24416254422385 Eh -59980.53301 eV +Two Electron Energy: 904.63497063561704 Eh 24616.36902 eV + +Virial components: +Potential Energy : -1195.80654591145094 Eh -32539.55039 eV +Kinetic Energy : 595.14379714282791 Eh 16194.68604 eV +Virial Ratio : 2.00927330781618 + +DFT components: +N(Alpha) : 42.999993276264 electrons +N(Beta) : 42.999993276264 electrons +N(Total) : 85.999986552528 electrons +E(X) : -75.949819500493 Eh +E(C) : -2.947632160470 Eh +E(XC) : -78.897451660962 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.4331e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7721e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1927e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.8483e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5741e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.4864e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 14 sec +Finished LeanSCF after 14.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021615427 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.684364195423 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.7 sec) +XC gradient ... done ( 7.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000296877 0.000141976 -0.000037167 + 2 C : 0.000324851 -0.000232927 -0.000083144 + 3 N : 0.000137699 -0.000370562 -0.000060249 + 4 C : 0.000042612 0.000383141 0.000031199 + 5 C : -0.000365101 -0.000003412 0.000066274 + 6 C : -0.000543738 -0.000093607 0.000087859 + 7 N : -0.000347906 -0.000027070 0.000060779 + 8 C : -0.000059663 -0.000069257 0.000004328 + 9 N : -0.000319884 -0.000268625 0.000030235 + 10 H : -0.000080041 -0.000018910 0.000012030 + 11 O : 0.000338180 -0.000268553 -0.000090238 + 12 O : 0.000013467 0.000487577 0.000045593 + 13 H : -0.000121284 0.000117926 0.000034314 + 14 C : 0.000389004 0.000269512 -0.000042642 + 15 H : 0.000088999 0.000021298 -0.000013842 + 16 H : 0.000073219 0.000077131 -0.000035122 + 17 H : 0.000083804 0.000071102 0.000022089 + 18 H : 0.000048904 -0.000216741 -0.000032297 + +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 ... 0.0014581252 +RMS gradient ... 0.0001984257 +MAX gradient ... 0.0005437381 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000344152 0.000136862 0.000822663 + 2 C : -0.000749804 0.000305892 -0.000108478 + 3 N : -0.000009065 -0.000206608 0.000061392 + 4 C : -0.000310401 -0.000476772 -0.001109705 + 5 C : 0.000590607 0.000559311 0.000398596 + 6 C : -0.000217292 -0.000127924 -0.000246950 + 7 N : -0.000095615 -0.000384447 0.000400013 + 8 C : -0.000439815 -0.000694780 -0.000984392 + 9 N : 0.000289762 0.000185546 0.000634396 + 10 H : -0.000009233 0.000242278 0.000047865 + 11 O : 0.000235550 -0.000153837 -0.000084748 + 12 O : -0.000031117 0.000315662 0.000262969 + 13 H : 0.000333119 0.000325693 0.000133507 + 14 C : -0.000001010 -0.000286171 -0.000110315 + 15 H : 0.000042673 -0.000081510 -0.000161664 + 16 H : 0.000018106 0.000159004 -0.000094288 + 17 H : -0.000142036 0.000108382 0.000153381 + 18 H : 0.000151420 0.000073417 -0.000014245 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000418922 0.0001862194 -0.0000709761 + +Norm of the Cartesian gradient ... 0.0027037704 +RMS gradient ... 0.0003679365 +MAX gradient ... 0.0011097047 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.829 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.320 sec ( 3.3%) +RI-J Coulomb gradient .... 1.708 sec ( 17.4%) +XC gradient .... 7.765 sec ( 79.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.684364195 Eh +Current gradient norm .... 0.002703770 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 .... 0.999552494 +Lowest eigenvalues of augmented Hessian: + -0.000023710 0.006854178 0.011769446 0.016046423 0.017044930 +Length of the computed step .... 0.029926796 +The final length of the internal step .... 0.029926796 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0031371807 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0024393273 RMS(Int)= 0.0031325999 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000011865 +Previously predicted energy change .... -0.000070246 +Actually observed energy change .... -0.000068187 +Ratio of predicted to observed change .... 0.970678246 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000681866 0.0000050000 NO + RMS gradient 0.0001617278 0.0001000000 NO + MAX gradient 0.0005016784 0.0003000000 NO + RMS step 0.0031371807 0.0020000000 NO + MAX step 0.0114771705 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.09 + Max(Dihed) 0.66 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,N 0) 1.4186 -0.000059 -0.0000 1.4186 + 2. B(N 2,C 1) 1.3954 -0.000143 0.0000 1.3954 + 3. B(C 3,N 0) 1.4249 -0.000140 0.0001 1.4250 + 4. B(C 4,C 3) 1.4413 -0.000285 0.0003 1.4416 + 5. B(C 5,C 4) 1.3921 0.000137 -0.0002 1.3919 + 6. B(C 5,N 2) 1.3729 -0.000080 -0.0000 1.3729 + 7. B(N 6,C 4) 1.3812 -0.000062 0.0002 1.3814 + 8. B(C 7,N 6) 1.3666 0.000350 -0.0002 1.3664 + 9. B(N 8,C 7) 1.3347 -0.000071 -0.0001 1.3346 + 10. B(N 8,C 5) 1.3614 -0.000033 0.0003 1.3617 + 11. B(H 9,C 7) 1.0974 -0.000010 0.0000 1.0975 + 12. B(O 10,C 1) 1.2241 0.000290 -0.0001 1.2240 + 13. B(O 11,C 3) 1.2296 0.000341 -0.0002 1.2294 + 14. B(H 12,N 6) 1.0213 0.000176 -0.0002 1.0211 + 15. B(C 13,N 0) 1.4604 -0.000104 0.0002 1.4605 + 16. B(H 14,C 13) 1.1030 0.000114 -0.0001 1.1029 + 17. B(H 15,C 13) 1.1079 0.000172 -0.0002 1.1077 + 18. B(H 16,C 13) 1.1078 0.000164 -0.0002 1.1076 + 19. B(H 17,N 2) 1.0212 -0.000056 0.0001 1.0212 + 20. A(C 1,N 0,C 13) 117.10 0.000041 -0.00 117.10 + 21. A(C 3,N 0,C 13) 115.56 0.000137 -0.02 115.53 + 22. A(C 1,N 0,C 3) 127.33 -0.000180 0.03 127.36 + 23. A(N 2,C 1,O 10) 121.62 -0.000189 0.05 121.67 + 24. A(N 0,C 1,N 2) 115.25 0.000294 -0.07 115.18 + 25. A(N 0,C 1,O 10) 123.13 -0.000105 0.04 123.17 + 26. A(C 5,N 2,H 17) 121.38 0.000229 -0.05 121.32 + 27. A(C 1,N 2,H 17) 116.28 -0.000081 0.02 116.30 + 28. A(C 1,N 2,C 5) 122.34 -0.000148 0.04 122.38 + 29. A(N 0,C 3,C 4) 111.24 -0.000033 -0.02 111.22 + 30. A(C 4,C 3,O 11) 126.97 -0.000058 0.01 126.98 + 31. A(N 0,C 3,O 11) 121.80 0.000090 -0.00 121.79 + 32. A(C 3,C 4,N 6) 131.72 -0.000040 0.01 131.72 + 33. A(C 3,C 4,C 5) 123.82 0.000223 -0.04 123.79 + 34. A(C 5,C 4,N 6) 104.45 -0.000184 0.03 104.48 + 35. A(N 2,C 5,C 4) 120.00 -0.000159 0.02 120.03 + 36. A(C 4,C 5,N 8) 112.11 0.000117 -0.01 112.10 + 37. A(N 2,C 5,N 8) 127.88 0.000042 -0.01 127.87 + 38. A(C 7,N 6,H 12) 128.58 0.000315 -0.09 128.49 + 39. A(C 4,N 6,H 12) 124.69 -0.000502 0.09 124.78 + 40. A(C 4,N 6,C 7) 106.73 0.000186 -0.05 106.68 + 41. A(N 8,C 7,H 9) 125.09 0.000361 -0.09 125.01 + 42. A(N 6,C 7,H 9) 122.06 -0.000147 0.04 122.09 + 43. A(N 6,C 7,N 8) 112.85 -0.000216 0.04 112.89 + 44. A(C 5,N 8,C 7) 103.85 0.000094 -0.03 103.83 + 45. A(H 15,C 13,H 16) 107.54 -0.000006 0.01 107.55 + 46. A(H 14,C 13,H 16) 110.79 0.000162 -0.06 110.73 + 47. A(N 0,C 13,H 16) 109.98 -0.000201 0.06 110.04 + 48. A(H 14,C 13,H 15) 110.62 -0.000045 0.02 110.64 + 49. A(N 0,C 13,H 15) 110.14 0.000099 -0.03 110.11 + 50. A(N 0,C 13,H 14) 107.79 -0.000009 -0.00 107.78 + 51. D(N 2,C 1,N 0,C 3) -1.03 -0.000129 0.57 -0.46 + 52. D(N 2,C 1,N 0,C 13) -179.95 0.000001 -0.01 -179.96 + 53. D(O 10,C 1,N 0,C 13) 0.18 0.000044 -0.14 0.04 + 54. D(O 10,C 1,N 0,C 3) 179.09 -0.000087 0.45 179.54 + 55. D(H 17,N 2,C 1,N 0) 179.85 0.000036 -0.23 179.63 + 56. D(C 5,N 2,C 1,N 0) 0.57 0.000040 -0.25 0.32 + 57. D(C 5,N 2,C 1,O 10) -179.55 -0.000001 -0.13 -179.68 + 58. D(H 17,N 2,C 1,O 10) -0.27 -0.000006 -0.10 -0.37 + 59. D(O 11,C 3,N 0,C 13) -0.26 -0.000170 0.44 0.17 + 60. D(O 11,C 3,N 0,C 1) -179.19 -0.000040 -0.14 -179.34 + 61. D(C 4,C 3,N 0,C 1) 1.19 0.000175 -0.66 0.53 + 62. D(C 4,C 3,N 0,C 13) -179.88 0.000045 -0.08 -179.96 + 63. D(N 6,C 4,C 3,N 0) -179.85 -0.000095 0.15 -179.70 + 64. D(C 5,C 4,C 3,O 11) 179.44 0.000076 -0.08 179.36 + 65. D(C 5,C 4,C 3,N 0) -0.96 -0.000152 0.47 -0.49 + 66. D(N 6,C 4,C 3,O 11) 0.55 0.000133 -0.40 0.15 + 67. D(N 8,C 5,C 4,N 6) -0.14 0.000007 0.01 -0.13 + 68. D(N 2,C 5,C 4,N 6) 179.81 0.000043 0.04 179.85 + 69. D(N 2,C 5,C 4,C 3) 0.66 0.000087 -0.21 0.45 + 70. D(N 8,C 5,N 2,H 17) 0.26 0.000028 0.10 0.36 + 71. D(N 8,C 5,N 2,C 1) 179.51 0.000021 0.13 179.64 + 72. D(N 8,C 5,C 4,C 3) -179.28 0.000051 -0.24 -179.53 + 73. D(C 4,C 5,N 2,H 17) -179.68 -0.000014 0.07 -179.61 + 74. D(C 4,C 5,N 2,C 1) -0.43 -0.000021 0.09 -0.34 + 75. D(H 12,N 6,C 4,C 5) 179.88 -0.000051 -0.09 179.79 + 76. D(H 12,N 6,C 4,C 3) -1.06 -0.000097 0.18 -0.88 + 77. D(C 7,N 6,C 4,C 5) -0.08 -0.000215 0.15 0.08 + 78. D(C 7,N 6,C 4,C 3) 178.97 -0.000261 0.43 179.40 + 79. D(H 9,C 7,N 6,C 4) 179.83 0.000058 0.05 179.88 + 80. D(N 8,C 7,N 6,H 12) -179.68 0.000197 -0.10 -179.78 + 81. D(N 8,C 7,N 6,C 4) 0.27 0.000369 -0.27 0.00 + 82. D(H 9,C 7,N 6,H 12) -0.13 -0.000114 0.23 0.10 + 83. D(C 5,N 8,C 7,H 9) -179.88 -0.000026 -0.05 -179.94 + 84. D(C 5,N 8,C 7,N 6) -0.35 -0.000351 0.27 -0.08 + 85. D(C 7,N 8,C 5,C 4) 0.29 0.000206 -0.17 0.12 + 86. D(C 7,N 8,C 5,N 2) -179.65 0.000167 -0.20 -179.85 + 87. D(H 16,C 13,N 0,C 1) -121.37 -0.000079 0.13 -121.24 + 88. D(H 15,C 13,N 0,C 3) -58.77 0.000110 -0.46 -59.22 + 89. D(H 15,C 13,N 0,C 1) 120.28 -0.000009 0.09 120.37 + 90. D(H 14,C 13,N 0,C 3) -179.54 0.000112 -0.46 -179.99 + 91. D(H 14,C 13,N 0,C 1) -0.49 -0.000007 0.09 -0.40 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.867 %) +Internal coordinates : 0.000 s ( 1.007 %) +B/P matrices and projection : 0.001 s (27.252 %) +Hessian update/contruction : 0.000 s ( 9.485 %) +Making the step : 0.001 s (38.444 %) +Converting the step to Cartesian: 0.000 s ( 2.574 %) +Storing new data : 0.000 s ( 1.315 %) +Checking convergence : 0.000 s ( 1.763 %) +Final printing : 0.001 s (17.264 %) +Total time : 0.004 s + +Time for energy+gradient : 26.045 s +Time for complete geometry iter : 26.076 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.530486 0.643246 -0.260936 + C 1.699494 -0.754028 -0.438755 + N 0.537319 -1.514644 -0.304255 + C 0.320268 1.338722 0.026186 + C -0.791384 0.427788 0.138266 + C -0.682841 -0.950002 -0.026632 + N -2.131711 0.640233 0.396429 + C -2.734768 -0.585678 0.374515 + N -1.881229 -1.579652 0.120330 + H -3.810450 -0.709706 0.553204 + O 2.779675 -1.270812 -0.692256 + O 0.289527 2.561622 0.149002 + H -2.554154 1.553539 0.569918 + C 2.720660 1.479327 -0.393494 + H 3.574712 0.817102 -0.613380 + H 2.579069 2.217134 -1.207476 + H 2.893770 2.044390 0.543234 + H 0.638566 -2.522417 -0.434850 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.892199 1.215558 -0.493098 + 1 C 6.0000 0 12.011 3.211577 -1.424906 -0.829127 + 2 N 7.0000 0 14.007 1.015386 -2.862262 -0.574959 + 3 C 6.0000 0 12.011 0.605220 2.529817 0.049484 + 4 C 6.0000 0 12.011 -1.495498 0.808402 0.261285 + 5 C 6.0000 0 12.011 -1.290383 -1.795244 -0.050327 + 6 N 7.0000 0 14.007 -4.028349 1.209865 0.749141 + 7 C 6.0000 0 12.011 -5.167963 -1.106770 0.707730 + 8 N 7.0000 0 14.007 -3.555008 -2.985109 0.227390 + 9 H 1.0000 0 1.008 -7.200707 -1.341150 1.045403 + 10 O 8.0000 0 15.999 5.252825 -2.401487 -1.308174 + 11 O 8.0000 0 15.999 0.547127 4.840765 0.281573 + 12 H 1.0000 0 1.008 -4.826651 2.935764 1.076988 + 13 C 6.0000 0 12.011 5.141303 2.795522 -0.743595 + 14 H 1.0000 0 1.008 6.755226 1.544099 -1.159121 + 15 H 1.0000 0 1.008 4.873734 4.189776 -2.281799 + 16 H 1.0000 0 1.008 5.468434 3.863337 1.026564 + 17 H 1.0000 0 1.008 1.206714 -4.766678 -0.821748 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418645745007 0.00000000 0.00000000 + N 2 1 0 1.395448593906 115.18600400 0.00000000 + C 1 2 3 1.425044591031 127.38111645 359.55150574 + C 4 1 2 1.441572959631 111.23294692 0.52231754 + C 3 2 1 1.372838448398 122.37901009 0.32205477 + N 5 4 1 1.381396939647 131.72540826 180.28537648 + C 7 5 4 1.366387713076 106.69360010 179.39757978 + N 8 7 5 1.334587503684 112.89209996 0.00000000 + H 8 7 5 1.097453596087 122.09876322 179.86280957 + O 2 1 3 1.223977526033 123.15829080 179.99708644 + O 4 1 2 1.229436801902 121.78989564 180.65224116 + H 7 5 4 1.021119492937 124.79977941 359.15019767 + C 1 2 3 1.460520064125 117.08889869 180.03509452 + H 14 1 2 1.102857618562 107.78306189 359.59387642 + H 14 1 2 1.107688880032 110.11034859 120.36326025 + H 14 1 2 1.107575237887 110.03902283 238.75460935 + H 3 2 1 1.021231516055 116.29493915 179.62335261 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.680851939116 0.00000000 0.00000000 + N 2 1 0 2.637015676448 115.18600400 0.00000000 + C 1 2 3 2.692944005675 127.38111645 359.55150574 + C 4 1 2 2.724178095770 111.23294692 0.52231754 + C 3 2 1 2.594288693589 122.37901009 0.32205477 + N 5 4 1 2.610461898171 131.72540826 180.28537648 + C 7 5 4 2.582098570469 106.69360010 179.39757978 + N 8 7 5 2.522004883716 112.89209996 0.00000000 + H 8 7 5 2.073886741291 122.09876322 179.86280957 + O 2 1 3 2.312982318277 123.15829080 179.99708644 + O 4 1 2 2.323298854559 121.78989564 180.65224116 + H 7 5 4 1.929636191660 124.79977941 359.15019767 + C 1 2 3 2.759982934293 117.08889869 180.03509452 + H 14 1 2 2.084098863791 107.78306189 359.59387642 + H 14 1 2 2.093228624850 110.11034859 120.36326025 + H 14 1 2 2.093013872319 110.03902283 238.75460935 + H 3 2 1 1.929847884673 116.29493915 179.62335261 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3648 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9599 + la=0 lb=0: 1037 shell pairs + la=1 lb=0: 1298 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 326 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.928419501232 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.910e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91551 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +Grids setup in 0.9 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -600.6627342214679857 0.00e+00 1.90e-04 5.05e-03 1.44e-04 1.6 + *** Restarting incremental Fock matrix formation *** + 2 -600.6627619696577085 -2.77e-05 5.40e-05 1.40e-03 1.28e-04 1.5 + 3 -600.6627633534579900 -1.38e-06 3.58e-05 7.52e-04 1.45e-04 1.2 + 4 -600.6627622581455626 1.10e-06 3.24e-05 7.61e-04 2.18e-04 1.0 + 5 -600.6627639595634491 -1.70e-06 8.48e-06 2.14e-04 3.22e-05 1.1 + 6 -600.6627637682578325 1.91e-07 6.62e-06 1.62e-04 8.05e-05 1.2 + 7 -600.6627640012476377 -2.33e-07 1.80e-06 4.71e-05 6.78e-06 1.3 + 8 -600.6627639912672976 9.98e-09 1.25e-06 3.22e-05 1.89e-05 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66276400395611 Eh -16344.86477 eV + +Components: +Nuclear Repulsion : 698.92841950123182 Eh 19018.80919 eV +Electronic Energy : -1299.59118350518793 Eh -35363.67396 eV +One Electron Energy: -2204.20844254384156 Eh -59979.56102 eV +Two Electron Energy: 904.61725903865374 Eh 24615.88707 eV + +Virial components: +Potential Energy : -1195.80741336249321 Eh -32539.57400 eV +Kinetic Energy : 595.14464935853709 Eh 16194.70923 eV +Virial Ratio : 2.00927188818948 + +DFT components: +N(Alpha) : 42.999994039297 electrons +N(Beta) : 42.999994039297 electrons +N(Total) : 85.999988078595 electrons +E(X) : -75.950006407835 Eh +E(C) : -2.947631921835 Eh +E(XC) : -78.897638329669 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.9803e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2249e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2532e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4253e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8851e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8894e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 11 sec +Finished LeanSCF after 11.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021614213 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.684378216457 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 1.9 sec) +XC gradient ... done ( 7.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000296641 0.000141867 -0.000037916 + 2 C : 0.000325044 -0.000233047 -0.000082797 + 3 N : 0.000137686 -0.000370367 -0.000060656 + 4 C : 0.000042809 0.000383022 0.000031915 + 5 C : -0.000366531 -0.000004174 0.000066326 + 6 C : -0.000544992 -0.000093546 0.000088356 + 7 N : -0.000347966 -0.000026770 0.000060263 + 8 C : -0.000057084 -0.000068719 0.000003783 + 9 N : -0.000319856 -0.000268523 0.000029838 + 10 H : -0.000079882 -0.000018935 0.000012153 + 11 O : 0.000338225 -0.000268655 -0.000089601 + 12 O : 0.000013741 0.000487556 0.000046029 + 13 H : -0.000121480 0.000117871 0.000034431 + 14 C : 0.000388947 0.000269514 -0.000042610 + 15 H : 0.000089039 0.000021273 -0.000013837 + 16 H : 0.000073290 0.000077119 -0.000035295 + 17 H : 0.000083644 0.000071207 0.000022046 + 18 H : 0.000048725 -0.000216693 -0.000032428 + +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 ... 0.0014587507 +RMS gradient ... 0.0001985108 +MAX gradient ... 0.0005449924 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : 0.000022501 0.000009538 0.000107028 + 2 C : -0.000305208 0.000079160 0.000016647 + 3 N : -0.000055988 0.000066705 0.000121827 + 4 C : 0.000028416 -0.000233090 0.000158975 + 5 C : 0.000340567 0.000125362 0.000169378 + 6 C : -0.000040131 0.000027894 -0.000191320 + 7 N : -0.000308615 -0.000050311 -0.000011838 + 8 C : -0.000005090 -0.000481854 -0.000300151 + 9 N : -0.000055389 0.000103896 0.000231897 + 10 H : -0.000008465 0.000129923 0.000028307 + 11 O : 0.000140157 -0.000097769 -0.000071482 + 12 O : -0.000101022 0.000171889 -0.000183868 + 13 H : 0.000247746 0.000146560 0.000070328 + 14 C : 0.000041937 -0.000118007 -0.000012100 + 15 H : 0.000009750 -0.000035202 -0.000064158 + 16 H : -0.000017662 0.000067757 -0.000023331 + 17 H : -0.000041041 0.000054549 0.000042336 + 18 H : 0.000107538 0.000033001 -0.000088477 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000418181 0.0001856388 -0.0000696278 + +Norm of the Cartesian gradient ... 0.0010811620 +RMS gradient ... 0.0001471275 +MAX gradient ... 0.0004818541 + +------- +TIMINGS +------- + +Total SCF gradient time .... 9.937 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.317 sec ( 3.2%) +RI-J Coulomb gradient .... 1.942 sec ( 19.5%) +XC gradient .... 7.641 sec ( 76.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.684378216 Eh +Current gradient norm .... 0.001081162 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 .... 0.999612354 +Lowest eigenvalues of augmented Hessian: + -0.000010149 0.006822450 0.008909282 0.016048052 0.017110169 +Length of the computed step .... 0.027852154 +The final length of the internal step .... 0.027852154 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0029196991 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0040991591 RMS(Int)= 1.3164316784 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000005078 +Previously predicted energy change .... -0.000011865 +Actually observed energy change .... -0.000014021 +Ratio of predicted to observed change .... 1.181666015 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000140210 0.0000050000 NO + RMS gradient 0.0000788083 0.0001000000 YES + MAX gradient 0.0002832764 0.0003000000 YES + RMS step 0.0029196991 0.0020000000 NO + MAX step 0.0110782818 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.11 + Max(Dihed) 0.63 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) 1.4186 -0.000045 0.0001 1.4187 + 2. B(N 2,C 1) 1.3954 -0.000114 0.0001 1.3956 + 3. B(C 3,N 0) 1.4250 -0.000059 0.0001 1.4252 + 4. B(C 4,C 3) 1.4416 -0.000118 0.0003 1.4419 + 5. B(C 5,C 4) 1.3919 -0.000026 -0.0001 1.3918 + 6. B(C 5,N 2) 1.3728 -0.000060 0.0000 1.3729 + 7. B(N 6,C 4) 1.3814 0.000036 0.0000 1.3814 + 8. B(C 7,N 6) 1.3664 0.000193 -0.0003 1.3661 + 9. B(N 8,C 7) 1.3346 -0.000132 0.0001 1.3347 + 10. B(N 8,C 5) 1.3617 0.000082 0.0001 1.3618 + 11. B(H 9,C 7) 1.0975 -0.000002 0.0000 1.0975 + 12. B(O 10,C 1) 1.2240 0.000180 -0.0002 1.2238 + 13. B(O 11,C 3) 1.2294 0.000155 -0.0002 1.2293 + 14. B(H 12,N 6) 1.0211 0.000040 -0.0001 1.0210 + 15. B(C 13,N 0) 1.4605 -0.000018 0.0001 1.4606 + 16. B(H 14,C 13) 1.1029 0.000041 -0.0001 1.1028 + 17. B(H 15,C 13) 1.1077 0.000064 -0.0002 1.1075 + 18. B(H 16,C 13) 1.1076 0.000059 -0.0002 1.1074 + 19. B(H 17,N 2) 1.0212 -0.000011 0.0000 1.0213 + 20. A(C 1,N 0,C 13) 117.09 0.000010 -0.00 117.09 + 21. A(C 3,N 0,C 13) 115.53 0.000048 -0.02 115.51 + 22. A(C 1,N 0,C 3) 127.38 -0.000058 0.03 127.41 + 23. A(N 2,C 1,O 10) 121.66 -0.000066 0.02 121.68 + 24. A(N 0,C 1,N 2) 115.19 0.000068 -0.04 115.14 + 25. A(N 0,C 1,O 10) 123.16 -0.000003 0.01 123.17 + 26. A(C 5,N 2,H 17) 121.32 0.000114 -0.05 121.28 + 27. A(C 1,N 2,H 17) 116.29 -0.000126 0.04 116.34 + 28. A(C 1,N 2,C 5) 122.38 0.000011 0.00 122.38 + 29. A(N 0,C 3,C 4) 111.23 -0.000029 0.00 111.24 + 30. A(C 4,C 3,O 11) 126.98 -0.000056 0.01 126.99 + 31. A(N 0,C 3,O 11) 121.79 0.000085 -0.01 121.78 + 32. A(C 3,C 4,N 6) 131.73 -0.000045 0.01 131.74 + 33. A(C 3,C 4,C 5) 123.79 0.000110 -0.03 123.76 + 34. A(C 5,C 4,N 6) 104.48 -0.000065 0.02 104.50 + 35. A(N 2,C 5,C 4) 120.03 -0.000101 0.02 120.05 + 36. A(C 4,C 5,N 8) 112.11 0.000056 -0.01 112.10 + 37. A(N 2,C 5,N 8) 127.87 0.000045 -0.01 127.86 + 38. A(C 7,N 6,H 12) 128.51 0.000250 -0.07 128.44 + 39. A(C 4,N 6,H 12) 124.80 -0.000283 0.11 124.91 + 40. A(C 4,N 6,C 7) 106.69 0.000033 -0.02 106.68 + 41. A(N 8,C 7,H 9) 125.01 0.000160 -0.08 124.93 + 42. A(N 6,C 7,H 9) 122.10 -0.000112 0.06 122.16 + 43. A(N 6,C 7,N 8) 112.89 -0.000047 0.02 112.91 + 44. A(C 5,N 8,C 7) 103.83 0.000023 -0.01 103.82 + 45. A(H 15,C 13,H 16) 107.56 -0.000017 0.02 107.58 + 46. A(H 14,C 13,H 16) 110.73 0.000060 -0.05 110.68 + 47. A(N 0,C 13,H 16) 110.04 -0.000039 0.04 110.08 + 48. A(H 14,C 13,H 15) 110.64 0.000001 0.01 110.64 + 49. A(N 0,C 13,H 15) 110.11 0.000003 -0.02 110.09 + 50. A(N 0,C 13,H 14) 107.78 -0.000009 -0.00 107.78 + 51. D(N 2,C 1,N 0,C 3) -0.45 0.000003 0.36 -0.09 + 52. D(N 2,C 1,N 0,C 13) -179.96 0.000050 -0.12 -180.08 + 53. D(O 10,C 1,N 0,C 13) 0.03 0.000017 -0.20 -0.17 + 54. D(O 10,C 1,N 0,C 3) 179.55 -0.000030 0.27 179.82 + 55. D(H 17,N 2,C 1,N 0) 179.62 -0.000039 -0.06 179.56 + 56. D(C 5,N 2,C 1,N 0) 0.32 0.000018 -0.27 0.05 + 57. D(C 5,N 2,C 1,O 10) -179.68 0.000051 -0.18 -179.86 + 58. D(H 17,N 2,C 1,O 10) -0.37 -0.000006 0.02 -0.35 + 59. D(O 11,C 3,N 0,C 13) 0.18 0.000076 -0.17 0.01 + 60. D(O 11,C 3,N 0,C 1) -179.35 0.000122 -0.63 -179.98 + 61. D(C 4,C 3,N 0,C 1) 0.52 -0.000010 -0.31 0.22 + 62. D(C 4,C 3,N 0,C 13) -179.95 -0.000056 0.16 -179.79 + 63. D(N 6,C 4,C 3,N 0) -179.71 0.000069 -0.24 -179.96 + 64. D(C 5,C 4,C 3,O 11) 179.36 -0.000145 0.55 179.90 + 65. D(C 5,C 4,C 3,N 0) -0.51 -0.000005 0.19 -0.31 + 66. D(N 6,C 4,C 3,O 11) 0.15 -0.000071 0.11 0.26 + 67. D(N 8,C 5,C 4,N 6) -0.13 -0.000040 0.15 0.02 + 68. D(N 2,C 5,C 4,N 6) 179.84 -0.000033 0.18 180.02 + 69. D(N 2,C 5,C 4,C 3) 0.45 0.000024 -0.16 0.29 + 70. D(N 8,C 5,N 2,H 17) 0.36 0.000038 0.02 0.37 + 71. D(N 8,C 5,N 2,C 1) 179.62 -0.000023 0.22 179.84 + 72. D(N 8,C 5,C 4,C 3) -179.52 0.000017 -0.19 -179.71 + 73. D(C 4,C 5,N 2,H 17) -179.61 0.000030 -0.01 -179.62 + 74. D(C 4,C 5,N 2,C 1) -0.34 -0.000031 0.19 -0.15 + 75. D(H 12,N 6,C 4,C 5) 179.83 -0.000012 0.06 179.89 + 76. D(H 12,N 6,C 4,C 3) -0.85 -0.000075 0.44 -0.41 + 77. D(C 7,N 6,C 4,C 5) 0.08 -0.000016 0.01 0.08 + 78. D(C 7,N 6,C 4,C 3) 179.40 -0.000079 0.38 179.78 + 79. D(H 9,C 7,N 6,C 4) 179.86 -0.000011 0.10 179.96 + 80. D(N 8,C 7,N 6,H 12) -179.74 0.000068 -0.27 -180.01 + 81. D(N 8,C 7,N 6,C 4) -0.00 0.000070 -0.17 -0.17 + 82. D(H 9,C 7,N 6,H 12) 0.12 -0.000013 -0.00 0.12 + 83. D(C 5,N 8,C 7,H 9) -179.93 -0.000008 -0.01 -179.95 + 84. D(C 5,N 8,C 7,N 6) -0.07 -0.000091 0.25 0.18 + 85. D(C 7,N 8,C 5,C 4) 0.12 0.000080 -0.25 -0.13 + 86. D(C 7,N 8,C 5,N 2) -179.84 0.000072 -0.28 -180.12 + 87. D(H 16,C 13,N 0,C 1) -121.25 -0.000037 0.07 -121.17 + 88. D(H 15,C 13,N 0,C 3) -59.21 0.000048 -0.40 -59.61 + 89. D(H 15,C 13,N 0,C 1) 120.36 0.000007 0.03 120.39 + 90. D(H 14,C 13,N 0,C 3) -179.98 0.000050 -0.39 -180.37 + 91. D(H 14,C 13,N 0,C 1) -0.41 0.000009 0.03 -0.37 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.002 %) +Internal coordinates : 0.000 s ( 1.124 %) +B/P matrices and projection : 0.001 s (31.764 %) +Hessian update/contruction : 0.000 s (12.785 %) +Making the step : 0.001 s (26.693 %) +Converting the step to Cartesian: 0.000 s ( 3.523 %) +Storing new data : 0.000 s ( 1.549 %) +Checking convergence : 0.000 s ( 1.822 %) +Final printing : 0.001 s (19.739 %) +Total time : 0.003 s + +Time for energy+gradient : 22.820 s +Time for complete geometry iter : 22.855 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.529789 0.643550 -0.265423 + C 1.699860 -0.754171 -0.439412 + N 0.536887 -1.514203 -0.307038 + C 0.319782 1.339235 0.022710 + C -0.792529 0.428527 0.133504 + C -0.683272 -0.949326 -0.029579 + N -2.132062 0.640609 0.396171 + C -2.733881 -0.585659 0.378502 + N -1.881312 -1.579314 0.119396 + H -3.808954 -0.711332 0.559776 + O 2.780572 -1.271176 -0.689416 + O 0.290910 2.561239 0.153081 + H -2.556136 1.553187 0.568716 + C 2.720786 1.479365 -0.393111 + H 3.575840 0.816756 -0.607362 + H 2.583318 2.215557 -1.209034 + H 2.889995 2.045647 0.543382 + H 0.637414 -2.522326 -0.435816 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.890883 1.216133 -0.501577 + 1 C 6.0000 0 12.011 3.212270 -1.425177 -0.830369 + 2 N 7.0000 0 14.007 1.014569 -2.861430 -0.580217 + 3 C 6.0000 0 12.011 0.604300 2.530788 0.042916 + 4 C 6.0000 0 12.011 -1.497663 0.809800 0.252286 + 5 C 6.0000 0 12.011 -1.291196 -1.793967 -0.055896 + 6 N 7.0000 0 14.007 -4.029013 1.210575 0.748654 + 7 C 6.0000 0 12.011 -5.166287 -1.106735 0.715266 + 8 N 7.0000 0 14.007 -3.555164 -2.984471 0.225627 + 9 H 1.0000 0 1.008 -7.197879 -1.344223 1.057823 + 10 O 8.0000 0 15.999 5.254520 -2.402175 -1.302808 + 11 O 8.0000 0 15.999 0.549740 4.840041 0.289282 + 12 H 1.0000 0 1.008 -4.830396 2.935099 1.074717 + 13 C 6.0000 0 12.011 5.141540 2.795594 -0.742872 + 14 H 1.0000 0 1.008 6.757359 1.543445 -1.147747 + 15 H 1.0000 0 1.008 4.881764 4.186797 -2.284743 + 16 H 1.0000 0 1.008 5.461300 3.865713 1.026843 + 17 H 1.0000 0 1.008 1.204539 -4.766505 -0.823573 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418739218443 0.00000000 0.00000000 + N 2 1 0 1.395592835683 115.15068845 0.00000000 + C 1 2 3 1.425172430433 127.40751476 359.90436951 + C 4 1 2 1.441839210924 111.23502827 0.21367231 + C 3 2 1 1.372900302329 122.39172445 0.05002280 + N 5 4 1 1.381419669325 131.73621151 180.04587600 + C 7 5 4 1.366100603778 106.67313915 179.77781108 + N 8 7 5 1.334676091606 112.91644130 359.82791334 + H 8 7 5 1.097467394354 122.15440213 179.94918544 + O 2 1 3 1.223819770320 123.16847936 179.91079775 + O 4 1 2 1.229277880407 121.77840052 180.01543133 + H 7 5 4 1.020985030462 124.89819241 359.60417375 + C 1 2 3 1.460603493626 117.08381109 179.91430129 + H 14 1 2 1.102756598954 107.78228876 359.62288273 + H 14 1 2 1.107522973128 110.09471108 120.38893703 + H 14 1 2 1.107396368719 110.07729953 238.82463266 + H 3 2 1 1.021273733049 116.33343153 179.55328404 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.681028578312 0.00000000 0.00000000 + N 2 1 0 2.637288253903 115.15068845 0.00000000 + C 1 2 3 2.693185587133 127.40751476 359.90436951 + C 4 1 2 2.724681237796 111.23502827 0.21367231 + C 3 2 1 2.594405580580 122.39172445 0.05002280 + N 5 4 1 2.610504851036 131.73621151 180.04587600 + C 7 5 4 2.581556012524 106.67313915 179.77781108 + N 8 7 5 2.522172290627 112.91644130 359.82791334 + H 8 7 5 2.073912816237 122.15440213 179.94918544 + O 2 1 3 2.312684203184 123.16847936 179.91079775 + O 4 1 2 2.322998536457 121.77840052 180.01543133 + H 7 5 4 1.929382094407 124.89819241 359.60417375 + C 1 2 3 2.760140593202 117.08381109 179.91430129 + H 14 1 2 2.083907964398 107.78228876 359.62288273 + H 14 1 2 2.092915106239 110.09471108 120.38893703 + H 14 1 2 2.092675858579 110.07729953 238.82463266 + H 3 2 1 1.929927663230 116.33343153 179.55328404 + +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3648 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9598 + la=0 lb=0: 1037 shell pairs + la=1 lb=0: 1298 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 326 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.913671665670 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.911e-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 ... 0.001 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 ... 91552 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.1 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -600.6626997226920821 0.00e+00 1.12e-04 3.01e-03 3.05e-04 1.5 + *** Restarting incremental Fock matrix formation *** + 2 -600.6627631212708138 -6.34e-05 4.50e-05 1.15e-03 2.79e-04 1.4 + 3 -600.6627676959436712 -4.57e-06 2.65e-05 7.16e-04 1.18e-04 1.1 + 4 -600.6627656070116927 2.09e-06 2.10e-05 4.97e-04 2.97e-04 1.0 + 5 -600.6627681320836700 -2.53e-06 8.28e-06 2.18e-04 2.73e-05 1.0 + 6 -600.6627679828394548 1.49e-07 5.57e-06 1.75e-04 7.28e-05 1.2 + 7 -600.6627681662904479 -1.83e-07 2.78e-06 8.93e-05 7.52e-06 1.3 + 8 -600.6627681571632138 9.13e-09 1.49e-06 3.90e-05 1.73e-05 1.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -600.66276817043661 Eh -16344.86488 eV + +Components: +Nuclear Repulsion : 698.91367166567045 Eh 19018.40788 eV +Electronic Energy : -1299.57643983610706 Eh -35363.27276 eV +One Electron Energy: -2204.17954882231743 Eh -59978.77479 eV +Two Electron Energy: 904.60310898621049 Eh 24615.50202 eV + +Virial components: +Potential Energy : -1195.80795471642659 Eh -32539.58873 eV +Kinetic Energy : 595.14518654598999 Eh 16194.72385 eV +Virial Ratio : 2.00927098420550 + +DFT components: +N(Alpha) : 42.999996035921 electrons +N(Beta) : 42.999996035921 electrons +N(Total) : 85.999992071842 electrons +E(X) : -75.950151968752 Eh +E(C) : -2.947632327975 Eh +E(XC) : -78.897784296727 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.1272e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9014e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4885e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.2273e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7317e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.9916e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 11 sec +Finished LeanSCF after 11.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.021613151 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.684381321363 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) +Split-RIJ-J gradient (SHARK) ... done ( 2.2 sec) +XC gradient ... done ( 8.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 N : 0.000296433 0.000141897 -0.000038891 + 2 C : 0.000325189 -0.000233123 -0.000082610 + 3 N : 0.000137568 -0.000370254 -0.000061715 + 4 C : 0.000042745 0.000383094 0.000031245 + 5 C : -0.000367852 -0.000004805 0.000066104 + 6 C : -0.000545450 -0.000093692 0.000088963 + 7 N : -0.000348035 -0.000026481 0.000060144 + 8 C : -0.000055395 -0.000068183 0.000003218 + 9 N : -0.000319777 -0.000268369 0.000029737 + 10 H : -0.000079728 -0.000018972 0.000012445 + 11 O : 0.000338346 -0.000268730 -0.000088803 + 12 O : 0.000014099 0.000487445 0.000047072 + 13 H : -0.000121675 0.000117810 0.000034402 + 14 C : 0.000388962 0.000269452 -0.000042187 + 15 H : 0.000089101 0.000021226 -0.000013664 + 16 H : 0.000073489 0.000077070 -0.000035411 + 17 H : 0.000083382 0.000071323 0.000022098 + 18 H : 0.000048598 -0.000216709 -0.000032148 + +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 ... 0.0014591597 +RMS gradient ... 0.0001985665 +MAX gradient ... 0.0005454504 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 N : -0.000066316 -0.000026881 -0.000037493 + 2 C : 0.000077533 -0.000077351 0.000231554 + 3 N : -0.000044876 0.000089997 0.000143513 + 4 C : -0.000012266 0.000110216 -0.000492253 + 5 C : 0.000044241 -0.000164658 0.000231232 + 6 C : 0.000058430 0.000051275 0.000111722 + 7 N : -0.000342292 0.000082234 -0.000146214 + 8 C : 0.000254479 -0.000100273 0.000324690 + 9 N : -0.000189310 0.000059799 -0.000357997 + 10 H : -0.000000991 0.000013463 0.000011950 + 11 O : 0.000012834 -0.000005715 -0.000091418 + 12 O : -0.000006971 -0.000046302 0.000168407 + 13 H : 0.000137592 0.000008780 -0.000025971 + 14 C : 0.000055898 0.000031782 0.000021473 + 15 H : -0.000021600 0.000015012 0.000037562 + 16 H : -0.000052980 -0.000023097 0.000038829 + 17 H : 0.000051884 -0.000013458 -0.000054235 + 18 H : 0.000044711 -0.000004822 -0.000115352 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000410484 0.0001865011 -0.0000711384 + +Norm of the Cartesian gradient ... 0.0010214921 +RMS gradient ... 0.0001390075 +MAX gradient ... 0.0004922532 + +------- +TIMINGS +------- + +Total SCF gradient time .... 11.078 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.349 sec ( 3.1%) +RI-J Coulomb gradient .... 2.174 sec ( 19.6%) +XC gradient .... 8.520 sec ( 76.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.8 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 18 +Number of internal coordinates .... 91 +Current Energy .... -600.684381321 Eh +Current gradient norm .... 0.001021492 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 .... 0.999931734 +Lowest eigenvalues of augmented Hessian: + -0.000004155 0.006153230 0.008261815 0.015935089 0.016080260 +Length of the computed step .... 0.011685330 +The final length of the internal step .... 0.011685330 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0012249554 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0010647558 RMS(Int)= 0.6584906170 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000002078 +Previously predicted energy change .... -0.000005078 +Actually observed energy change .... -0.000003105 +Ratio of predicted to observed change .... 0.611387799 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000031049 0.0000050000 YES + RMS gradient 0.0000570563 0.0001000000 YES + MAX gradient 0.0001699400 0.0003000000 YES + RMS step 0.0012249554 0.0020000000 YES + MAX step 0.0039290420 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.03 + Max(Dihed) 0.23 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) 1.4187 0.000002 0.0000 1.4188 + 2. B(N 2,C 1) 1.3956 -0.000005 0.0000 1.3956 + 3. B(C 3,N 0) 1.4252 -0.000002 -0.0000 1.4252 + 4. B(C 4,C 3) 1.4418 0.000035 0.0000 1.4418 + 5. B(C 5,C 4) 1.3918 -0.000080 0.0001 1.3918 + 6. B(C 5,N 2) 1.3729 0.000023 0.0000 1.3729 + 7. B(N 6,C 4) 1.3814 0.000050 -0.0001 1.3813 + 8. B(C 7,N 6) 1.3661 -0.000028 -0.0001 1.3660 + 9. B(N 8,C 7) 1.3347 -0.000057 0.0001 1.3348 + 10. B(N 8,C 5) 1.3618 0.000053 -0.0001 1.3617 + 11. B(H 9,C 7) 1.0975 0.000001 -0.0000 1.0975 + 12. B(O 10,C 1) 1.2238 0.000033 -0.0000 1.2238 + 13. B(O 11,C 3) 1.2293 -0.000028 -0.0000 1.2293 + 14. B(H 12,N 6) 1.0210 -0.000054 0.0000 1.0210 + 15. B(C 13,N 0) 1.4606 0.000030 -0.0000 1.4606 + 16. B(H 14,C 13) 1.1028 -0.000034 0.0000 1.1028 + 17. B(H 15,C 13) 1.1075 -0.000038 0.0000 1.1076 + 18. B(H 16,C 13) 1.1074 -0.000043 0.0000 1.1074 + 19. B(H 17,N 2) 1.0213 0.000024 -0.0000 1.0213 + 20. A(C 1,N 0,C 13) 117.08 -0.000002 0.00 117.08 + 21. A(C 3,N 0,C 13) 115.51 -0.000003 0.00 115.51 + 22. A(C 1,N 0,C 3) 127.41 0.000004 -0.00 127.41 + 23. A(N 2,C 1,O 10) 121.68 0.000022 0.00 121.68 + 24. A(N 0,C 1,N 2) 115.15 -0.000044 0.00 115.15 + 25. A(N 0,C 1,O 10) 123.17 0.000022 -0.00 123.17 + 26. A(C 5,N 2,H 17) 121.27 0.000035 -0.02 121.26 + 27. A(C 1,N 2,H 17) 116.33 -0.000087 0.02 116.35 + 28. A(C 1,N 2,C 5) 122.39 0.000051 -0.00 122.39 + 29. A(N 0,C 3,C 4) 111.24 0.000009 -0.00 111.23 + 30. A(C 4,C 3,O 11) 126.99 -0.000050 0.01 126.99 + 31. A(N 0,C 3,O 11) 121.78 0.000040 -0.00 121.77 + 32. A(C 3,C 4,N 6) 131.74 -0.000052 0.01 131.74 + 33. A(C 3,C 4,C 5) 123.76 0.000001 -0.00 123.76 + 34. A(C 5,C 4,N 6) 104.50 0.000051 -0.00 104.50 + 35. A(N 2,C 5,C 4) 120.05 -0.000021 0.01 120.06 + 36. A(C 4,C 5,N 8) 112.09 -0.000029 0.00 112.09 + 37. A(N 2,C 5,N 8) 127.85 0.000050 -0.01 127.85 + 38. A(C 7,N 6,H 12) 128.43 0.000159 -0.02 128.40 + 39. A(C 4,N 6,H 12) 124.90 -0.000090 0.03 124.93 + 40. A(C 4,N 6,C 7) 106.67 -0.000069 0.01 106.68 + 41. A(N 8,C 7,H 9) 124.93 -0.000015 -0.02 124.91 + 42. A(N 6,C 7,H 9) 122.15 -0.000043 0.02 122.17 + 43. A(N 6,C 7,N 8) 112.92 0.000058 -0.00 112.91 + 44. A(C 5,N 8,C 7) 103.82 -0.000012 -0.00 103.82 + 45. A(H 15,C 13,H 16) 107.58 -0.000007 0.01 107.59 + 46. A(H 14,C 13,H 16) 110.68 -0.000046 -0.00 110.67 + 47. A(N 0,C 13,H 16) 110.08 0.000094 -0.01 110.07 + 48. A(H 14,C 13,H 15) 110.64 0.000047 -0.01 110.63 + 49. A(N 0,C 13,H 15) 110.09 -0.000084 0.01 110.10 + 50. A(N 0,C 13,H 14) 107.78 -0.000003 0.00 107.78 + 51. D(N 2,C 1,N 0,C 3) -0.10 0.000023 0.04 -0.05 + 52. D(N 2,C 1,N 0,C 13) 179.91 0.000025 -0.04 179.87 + 53. D(O 10,C 1,N 0,C 13) -0.17 -0.000065 0.06 -0.11 + 54. D(O 10,C 1,N 0,C 3) 179.82 -0.000068 0.15 179.96 + 55. D(H 17,N 2,C 1,N 0) 179.55 -0.000092 0.16 179.71 + 56. D(C 5,N 2,C 1,N 0) 0.05 -0.000061 0.05 0.10 + 57. D(C 5,N 2,C 1,O 10) -179.86 0.000028 -0.06 -179.92 + 58. D(H 17,N 2,C 1,O 10) -0.36 -0.000003 0.06 -0.30 + 59. D(O 11,C 3,N 0,C 13) 0.01 -0.000087 0.12 0.13 + 60. D(O 11,C 3,N 0,C 1) -179.98 -0.000085 0.04 -179.94 + 61. D(C 4,C 3,N 0,C 1) 0.21 0.000048 -0.16 0.05 + 62. D(C 4,C 3,N 0,C 13) -179.80 0.000045 -0.08 -179.88 + 63. D(N 6,C 4,C 3,N 0) -179.95 -0.000047 0.04 -179.92 + 64. D(C 5,C 4,C 3,O 11) 179.90 0.000052 -0.01 179.89 + 65. D(C 5,C 4,C 3,N 0) -0.31 -0.000089 0.21 -0.10 + 66. D(N 6,C 4,C 3,O 11) 0.26 0.000093 -0.18 0.08 + 67. D(N 8,C 5,C 4,N 6) 0.03 0.000058 -0.06 -0.03 + 68. D(N 2,C 5,C 4,N 6) -179.98 0.000027 -0.01 -179.98 + 69. D(N 2,C 5,C 4,C 3) 0.30 0.000059 -0.14 0.16 + 70. D(N 8,C 5,N 2,H 17) 0.37 0.000020 -0.05 0.32 + 71. D(N 8,C 5,N 2,C 1) 179.85 -0.000013 0.06 179.91 + 72. D(N 8,C 5,C 4,C 3) -179.70 0.000090 -0.19 -179.89 + 73. D(C 4,C 5,N 2,H 17) -179.63 0.000056 -0.11 -179.74 + 74. D(C 4,C 5,N 2,C 1) -0.15 0.000024 0.00 -0.15 + 75. D(H 12,N 6,C 4,C 5) 179.91 -0.000003 0.08 179.98 + 76. D(H 12,N 6,C 4,C 3) -0.40 -0.000038 0.23 -0.17 + 77. D(C 7,N 6,C 4,C 5) 0.08 0.000046 -0.04 0.04 + 78. D(C 7,N 6,C 4,C 3) 179.78 0.000010 0.11 179.89 + 79. D(H 9,C 7,N 6,C 4) 179.95 -0.000012 0.02 179.97 + 80. D(N 8,C 7,N 6,H 12) -179.99 -0.000089 -0.02 -180.01 + 81. D(N 8,C 7,N 6,C 4) -0.17 -0.000140 0.13 -0.05 + 82. D(H 9,C 7,N 6,H 12) 0.13 0.000040 -0.13 0.00 + 83. D(C 5,N 8,C 7,H 9) -179.94 0.000037 -0.05 -180.00 + 84. D(C 5,N 8,C 7,N 6) 0.18 0.000170 -0.16 0.02 + 85. D(C 7,N 8,C 5,C 4) -0.13 -0.000138 0.13 0.01 + 86. D(C 7,N 8,C 5,N 2) 179.88 -0.000104 0.08 179.96 + 87. D(H 16,C 13,N 0,C 1) -121.18 0.000004 -0.01 -121.18 + 88. D(H 15,C 13,N 0,C 3) -59.60 0.000009 -0.09 -59.70 + 89. D(H 15,C 13,N 0,C 1) 120.39 0.000007 -0.02 120.37 + 90. D(H 14,C 13,N 0,C 3) 179.63 0.000004 -0.09 179.54 + 91. D(H 14,C 13,N 0,C 1) -0.38 0.000002 -0.01 -0.39 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.949 %) +Internal coordinates : 0.000 s ( 1.132 %) +B/P matrices and projection : 0.001 s (29.651 %) +Hessian update/contruction : 0.000 s (11.047 %) +Making the step : 0.001 s (28.856 %) +Converting the step to Cartesian: 0.000 s ( 3.550 %) +Storing new data : 0.000 s ( 2.081 %) +Checking convergence : 0.000 s ( 1.989 %) +Final printing : 0.001 s (20.685 %) +Total time : 0.003 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 12 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.529724 0.643632 -0.265852 + C 1.699643 -0.754039 -0.440578 + N 0.536794 -1.514182 -0.307519 + C 0.320140 1.339146 0.024482 + C -0.792607 0.428692 0.133124 + C -0.683245 -0.949243 -0.029665 + N -2.132031 0.640651 0.396089 + C -2.733905 -0.585532 0.378040 + N -1.880869 -1.579441 0.121067 + H -3.808961 -0.711549 0.559150 + O 2.780461 -1.271040 -0.689946 + O 0.291372 2.561178 0.154529 + H -2.556850 1.553173 0.567286 + C 2.720749 1.479385 -0.393351 + H 3.575774 0.816768 -0.607859 + H 2.583466 2.215869 -1.209081 + H 2.890024 2.045227 0.543429 + H 0.637331 -2.522532 -0.434301 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.890759 1.216288 -0.502387 + 1 C 6.0000 0 12.011 3.211860 -1.424926 -0.832571 + 2 N 7.0000 0 14.007 1.014394 -2.861388 -0.581126 + 3 C 6.0000 0 12.011 0.604978 2.530619 0.046265 + 4 C 6.0000 0 12.011 -1.497809 0.810110 0.251569 + 5 C 6.0000 0 12.011 -1.291146 -1.793809 -0.056058 + 6 N 7.0000 0 14.007 -4.028955 1.210655 0.748500 + 7 C 6.0000 0 12.011 -5.166331 -1.106495 0.714393 + 8 N 7.0000 0 14.007 -3.554328 -2.984710 0.228784 + 9 H 1.0000 0 1.008 -7.197893 -1.344632 1.056641 + 10 O 8.0000 0 15.999 5.254310 -2.401918 -1.303809 + 11 O 8.0000 0 15.999 0.550613 4.839925 0.292018 + 12 H 1.0000 0 1.008 -4.831747 2.935072 1.072015 + 13 C 6.0000 0 12.011 5.141470 2.795632 -0.743326 + 14 H 1.0000 0 1.008 6.757233 1.543469 -1.148686 + 15 H 1.0000 0 1.008 4.882043 4.187385 -2.284832 + 16 H 1.0000 0 1.008 5.461354 3.864919 1.026931 + 17 H 1.0000 0 1.008 1.204382 -4.766895 -0.820709 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418761405330 0.00000000 0.00000000 + N 2 1 0 1.395614424354 115.15293888 0.00000000 + C 1 2 3 1.425175410698 127.40911887 359.94870060 + C 4 1 2 1.441851410592 111.23499371 0.05355897 + C 3 2 1 1.372900171552 122.38557674 0.09561022 + N 5 4 1 1.381352641556 131.74191773 180.08066528 + C 7 5 4 1.366053718299 106.67677552 179.88628517 + N 8 7 5 1.334750421138 112.91455350 359.95607282 + H 8 7 5 1.097463657714 122.17350352 179.96532999 + O 2 1 3 1.223782099359 123.16496990 180.01264160 + O 4 1 2 1.229269001357 121.77342111 180.05714747 + H 7 5 4 1.021017530503 124.92493991 359.84199704 + C 1 2 3 1.460575420124 117.08345800 179.87504861 + H 14 1 2 1.102787774376 107.78271163 359.60912174 + H 14 1 2 1.107551806773 110.10341613 120.37115953 + H 14 1 2 1.107424179858 110.07040331 238.81827867 + H 3 2 1 1.021250306727 116.35447878 179.70994843 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.681070505451 0.00000000 0.00000000 + N 2 1 0 2.637329050579 115.15293888 0.00000000 + C 1 2 3 2.693191219018 127.40911887 359.94870060 + C 4 1 2 2.724704291827 111.23499371 0.05355897 + C 3 2 1 2.594405333446 122.38557674 0.09561022 + N 5 4 1 2.610378186909 131.74191773 180.08066528 + C 7 5 4 2.581467411810 106.67677552 179.88628517 + N 8 7 5 2.522312753086 112.91455350 359.95607282 + H 8 7 5 2.073905755011 122.17350352 179.96532999 + O 2 1 3 2.312613015384 123.16496990 180.01264160 + O 4 1 2 2.322981757483 121.77342111 180.05714747 + H 7 5 4 1.929443510584 124.92493991 359.84199704 + C 1 2 3 2.760087541971 117.08345800 179.87504861 + H 14 1 2 2.083966877407 107.78271163 359.60912174 + H 14 1 2 2.092969593930 110.10341613 120.37115953 + H 14 1 2 2.092728414014 110.07040331 238.81827867 + H 3 2 1 1.929883393898 116.35447878 179.70994843 + +--------------------- +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 12H basis set group => 3 +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 +--------------------------------- +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 12H basis set group => 3 +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 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 198 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 654 + # of shells in Aux-J ... 210 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3648 +Total number of primitive shell pairs ... 15399 +Primitive shell pairs kept ... 9598 + la=0 lb=0: 1037 shell pairs + la=1 lb=0: 1298 shell pairs + la=1 lb=1: 430 shell pairs + la=2 lb=0: 487 shell pairs + la=2 lb=1: 326 shell pairs + la=2 lb=2: 70 shell pairs + +Checking whether 4 symmetric matrices of dimension 198 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.39 + MB left = 4087.61 + MB needed = 0.60 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.915924310810 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.910e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 91552 +Total number of batches ... 1440 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5086 +Grids setup in 1.0 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 38.5 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 654 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 198 + Nuclear Repulsion ENuc .... 698.9159243108 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 ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.2 sec +Maximum memory used throughout the entire GUESS-calculation: 14.0 MB + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -600.6627651771127603 0.00e+00 7.95e-05 2.13e-03 7.46e-05 1.7 + *** Restarting incremental Fock matrix formation *** + 2 -600.6627701471350065 -4.97e-06 2.33e-05 6.39e-04 6.25e-05 1.6 + 3 -600.6627705014202547 -3.54e-07 4.05e-06 1.25e-04 2.35e-05 1.2 + 4 -600.6627704631985125 3.82e-08 3.13e-06 8.42e-05 5.89e-05 1.2 + 5 -600.6627705117052756 -4.85e-08 1.76e-06 4.55e-05 8.00e-06 1.1 + 6 -600.6627705030566631 8.65e-09 1.24e-06 3.42e-05 1.86e-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 : -600.66277051513498 Eh -16344.86494 eV + +Components: +Nuclear Repulsion : 698.91592431080971 Eh 19018.46918 eV +Electronic Energy : -1299.57869482594469 Eh -35363.33412 eV +One Electron Energy: -2204.18421169793828 Eh -59978.90167 eV +Two Electron Energy: 904.60551687199347 Eh 24615.56755 eV + +Virial components: +Potential Energy : -1195.80796196121628 Eh -32539.58893 eV +Kinetic Energy : 595.14519144608141 Eh 16194.72398 eV +Virial Ratio : 2.00927097983544 + +DFT components: +N(Alpha) : 42.999995761516 electrons +N(Beta) : 42.999995761516 electrons +N(Total) : 85.999991523032 electrons +E(X) : -75.950162136852 Eh +E(C) : -2.947635831920 Eh +E(XC) : -78.897797968771 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.6486e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.4151e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.2412e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.6016e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8612e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5825e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.737708 -509.8789 + 1 2.0000 -18.734656 -509.7959 + 2 2.0000 -14.082880 -383.2146 + 3 2.0000 -14.058977 -382.5642 + 4 2.0000 -14.053994 -382.4286 + 5 2.0000 -14.005006 -381.0956 + 6 2.0000 -10.032560 -272.9998 + 7 2.0000 -10.007717 -272.3238 + 8 2.0000 -9.981274 -271.6043 + 9 2.0000 -9.978716 -271.5347 + 10 2.0000 -9.944604 -270.6064 + 11 2.0000 -9.928652 -270.1723 + 12 2.0000 -0.974636 -26.5212 + 13 2.0000 -0.954170 -25.9643 + 14 2.0000 -0.940154 -25.5829 + 15 2.0000 -0.877704 -23.8836 + 16 2.0000 -0.844427 -22.9780 + 17 2.0000 -0.811977 -22.0950 + 18 2.0000 -0.708384 -19.2761 + 19 2.0000 -0.653967 -17.7953 + 20 2.0000 -0.603686 -16.4271 + 21 2.0000 -0.591715 -16.1014 + 22 2.0000 -0.581023 -15.8104 + 23 2.0000 -0.550381 -14.9766 + 24 2.0000 -0.516413 -14.0523 + 25 2.0000 -0.473156 -12.8752 + 26 2.0000 -0.447263 -12.1707 + 27 2.0000 -0.439393 -11.9565 + 28 2.0000 -0.416195 -11.3252 + 29 2.0000 -0.411164 -11.1883 + 30 2.0000 -0.406783 -11.0691 + 31 2.0000 -0.377413 -10.2699 + 32 2.0000 -0.377014 -10.2591 + 33 2.0000 -0.370653 -10.0860 + 34 2.0000 -0.344343 -9.3701 + 35 2.0000 -0.344165 -9.3652 + 36 2.0000 -0.309705 -8.4275 + 37 2.0000 -0.263184 -7.1616 + 38 2.0000 -0.262496 -7.1429 + 39 2.0000 -0.243871 -6.6361 + 40 2.0000 -0.235827 -6.4172 + 41 2.0000 -0.217799 -5.9266 + 42 2.0000 -0.204165 -5.5556 + 43 0.0000 -0.069165 -1.8821 + 44 0.0000 -0.017645 -0.4801 + 45 0.0000 -0.008559 -0.2329 + 46 0.0000 0.017998 0.4898 + 47 0.0000 0.040885 1.1125 + 48 0.0000 0.059072 1.6074 + 49 0.0000 0.067053 1.8246 + 50 0.0000 0.085294 2.3210 + 51 0.0000 0.107081 2.9138 + 52 0.0000 0.112470 3.0605 + 53 0.0000 0.125604 3.4179 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.338178 + 1 C : 0.182446 + 2 N : -0.075634 + 3 C : 0.174875 + 4 C : -0.097771 + 5 C : 0.032391 + 6 N : -0.044727 + 7 C : 0.117500 + 8 N : -0.134188 + 9 H : 0.036007 + 10 O : -0.206259 + 11 O : -0.193805 + 12 H : 0.141863 + 13 C : 0.100638 + 14 H : 0.063145 + 15 H : 0.047239 + 16 H : 0.047285 + 17 H : 0.147174 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.484503 s : 3.484503 + pz : 1.557167 p : 3.830174 + px : 1.172279 + py : 1.100728 + dz2 : 0.002440 d : 0.023501 + dxz : 0.003576 + dyz : 0.003806 + dx2y2 : 0.007707 + dxy : 0.005972 + + 1 C s : 2.983742 s : 2.983742 + pz : 0.919995 p : 2.707606 + px : 0.866098 + py : 0.921513 + dz2 : 0.009039 d : 0.126207 + dxz : 0.023786 + dyz : 0.016230 + dx2y2 : 0.040680 + dxy : 0.036471 + + 2 N s : 3.352977 s : 3.352977 + pz : 1.579832 p : 3.703889 + px : 1.061924 + py : 1.062133 + dz2 : 0.002271 d : 0.018769 + dxz : 0.004402 + dyz : 0.001388 + dx2y2 : 0.005531 + dxy : 0.005176 + + 3 C s : 2.982134 s : 2.982134 + pz : 0.901268 p : 2.733936 + px : 0.944088 + py : 0.888580 + dz2 : 0.006814 d : 0.109055 + dxz : 0.009059 + dyz : 0.024850 + dx2y2 : 0.021321 + dxy : 0.047011 + + 4 C s : 3.110426 s : 3.110426 + pz : 1.146057 p : 2.937726 + px : 0.859851 + py : 0.931818 + dz2 : 0.005214 d : 0.049619 + dxz : 0.010322 + dyz : 0.005923 + dx2y2 : 0.016262 + dxy : 0.011898 + + 5 C s : 3.021937 s : 3.021937 + pz : 1.015426 p : 2.868528 + px : 0.838810 + py : 1.014293 + dz2 : 0.006367 d : 0.077143 + dxz : 0.016783 + dyz : 0.009717 + dx2y2 : 0.024014 + dxy : 0.020262 + + 6 N s : 3.364993 s : 3.364993 + pz : 1.500383 p : 3.656151 + px : 1.126834 + py : 1.028934 + dz2 : 0.002259 d : 0.023583 + dxz : 0.005493 + dyz : 0.002875 + dx2y2 : 0.006502 + dxy : 0.006454 + + 7 C s : 3.109848 s : 3.109848 + pz : 1.007411 p : 2.705130 + px : 0.876802 + py : 0.820916 + dz2 : 0.005130 d : 0.067523 + dxz : 0.005923 + dyz : 0.014059 + dx2y2 : 0.024575 + dxy : 0.017836 + + 8 N s : 3.534392 s : 3.534392 + pz : 1.192777 p : 3.570631 + px : 0.981879 + py : 1.395975 + dz2 : 0.003460 d : 0.029164 + dxz : 0.003888 + dyz : 0.005737 + dx2y2 : 0.005652 + dxy : 0.010429 + + 9 H s : 0.942162 s : 0.942162 + pz : 0.005398 p : 0.021831 + px : 0.014467 + py : 0.001966 + + 10 O s : 3.740875 s : 3.740875 + pz : 1.449958 p : 4.448049 + px : 1.368310 + py : 1.629780 + dz2 : 0.002163 d : 0.017336 + dxz : 0.004492 + dyz : 0.001191 + dx2y2 : 0.004443 + dxy : 0.005047 + + 11 O s : 3.721199 s : 3.721199 + pz : 1.423779 p : 4.455688 + px : 1.717708 + py : 1.314201 + dz2 : 0.001969 d : 0.016918 + dxz : 0.000071 + dyz : 0.005242 + dx2y2 : 0.005796 + dxy : 0.003839 + + 12 H s : 0.815047 s : 0.815047 + pz : 0.011150 p : 0.043090 + px : 0.009527 + py : 0.022413 + + 13 C s : 3.000256 s : 3.000256 + pz : 1.043755 p : 2.864675 + px : 0.880545 + py : 0.940374 + dz2 : 0.005614 d : 0.034431 + dxz : 0.004506 + dyz : 0.008675 + dx2y2 : 0.004609 + dxy : 0.011028 + + 14 H s : 0.912904 s : 0.912904 + pz : 0.005466 p : 0.023951 + px : 0.009139 + py : 0.009345 + + 15 H s : 0.930314 s : 0.930314 + pz : 0.010072 p : 0.022446 + px : 0.003715 + py : 0.008659 + + 16 H s : 0.930263 s : 0.930263 + pz : 0.011368 p : 0.022452 + px : 0.004021 + py : 0.007063 + + 17 H s : 0.810105 s : 0.810105 + pz : 0.011116 p : 0.042721 + px : 0.006358 + py : 0.025246 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : -0.036282 + 1 C : 0.065560 + 2 N : 0.037524 + 3 C : 0.037489 + 4 C : -0.102719 + 5 C : 0.001402 + 6 N : 0.104522 + 7 C : 0.034214 + 8 N : -0.124722 + 9 H : 0.029567 + 10 O : -0.196160 + 11 O : -0.190350 + 12 H : 0.105637 + 13 C : 0.019216 + 14 H : 0.037579 + 15 H : 0.035583 + 16 H : 0.035581 + 17 H : 0.106359 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 3.109857 s : 3.109857 + pz : 1.503270 p : 3.867312 + px : 1.193590 + py : 1.170452 + dz2 : 0.005612 d : 0.059114 + dxz : 0.006726 + dyz : 0.007201 + dx2y2 : 0.021136 + dxy : 0.018439 + + 1 C s : 2.812650 s : 2.812650 + pz : 0.919163 p : 2.833717 + px : 0.973492 + py : 0.941063 + dz2 : 0.019411 d : 0.288073 + dxz : 0.047351 + dyz : 0.033585 + dx2y2 : 0.098179 + dxy : 0.089548 + + 2 N s : 3.049261 s : 3.049261 + pz : 1.527204 p : 3.859908 + px : 1.167342 + py : 1.165363 + dz2 : 0.005001 d : 0.053307 + dxz : 0.009100 + dyz : 0.002871 + dx2y2 : 0.018936 + dxy : 0.017399 + + 3 C s : 2.832848 s : 2.832848 + pz : 0.899960 p : 2.870458 + px : 0.962070 + py : 1.008428 + dz2 : 0.016100 d : 0.259205 + dxz : 0.019268 + dyz : 0.049202 + dx2y2 : 0.056211 + dxy : 0.118424 + + 4 C s : 2.845615 s : 2.845615 + pz : 1.123607 p : 3.125911 + px : 0.953196 + py : 1.049107 + dz2 : 0.012487 d : 0.131193 + dxz : 0.021830 + dyz : 0.012697 + dx2y2 : 0.050881 + dxy : 0.033298 + + 5 C s : 2.822174 s : 2.822174 + pz : 1.003817 p : 2.993294 + px : 0.952234 + py : 1.037243 + dz2 : 0.014020 d : 0.183130 + dxz : 0.032941 + dyz : 0.021017 + dx2y2 : 0.062985 + dxy : 0.052167 + + 6 N s : 3.043988 s : 3.043988 + pz : 1.447220 p : 3.790306 + px : 1.181653 + py : 1.161433 + dz2 : 0.004420 d : 0.061184 + dxz : 0.011281 + dyz : 0.005514 + dx2y2 : 0.020523 + dxy : 0.019446 + + 7 C s : 2.862579 s : 2.862579 + pz : 1.003876 p : 2.948019 + px : 1.015745 + py : 0.928398 + dz2 : 0.010958 d : 0.155188 + dxz : 0.009469 + dyz : 0.029584 + dx2y2 : 0.057466 + dxy : 0.047711 + + 8 N s : 3.251873 s : 3.251873 + pz : 1.199031 p : 3.812578 + px : 1.120525 + py : 1.493021 + dz2 : 0.006941 d : 0.060272 + dxz : 0.008763 + dyz : 0.007236 + dx2y2 : 0.011603 + dxy : 0.025729 + + 9 H s : 0.901534 s : 0.901534 + pz : 0.016291 p : 0.068899 + px : 0.044239 + py : 0.008368 + + 10 O s : 3.554123 s : 3.554123 + pz : 1.458163 p : 4.611510 + px : 1.483863 + py : 1.669484 + dz2 : 0.004171 d : 0.030527 + dxz : 0.006660 + dyz : 0.001737 + dx2y2 : 0.008029 + dxy : 0.009929 + + 11 O s : 3.557385 s : 3.557385 + pz : 1.430047 p : 4.603263 + px : 1.736145 + py : 1.437070 + dz2 : 0.004190 d : 0.029702 + dxz : 0.000094 + dyz : 0.007126 + dx2y2 : 0.012426 + dxy : 0.005866 + + 12 H s : 0.775183 s : 0.775183 + pz : 0.032915 p : 0.119179 + px : 0.025601 + py : 0.060664 + + 13 C s : 2.843961 s : 2.843961 + pz : 1.087087 p : 3.047961 + px : 0.947244 + py : 1.013631 + dz2 : 0.014410 d : 0.088862 + dxz : 0.010017 + dyz : 0.024689 + dx2y2 : 0.010438 + dxy : 0.029309 + + 14 H s : 0.890787 s : 0.890787 + pz : 0.013957 p : 0.071633 + px : 0.029615 + py : 0.028061 + + 15 H s : 0.899643 s : 0.899643 + pz : 0.028535 p : 0.064774 + px : 0.011115 + py : 0.025124 + + 16 H s : 0.899573 s : 0.899573 + pz : 0.033753 p : 0.064845 + px : 0.011530 + py : 0.019562 + + 17 H s : 0.773287 s : 0.773287 + pz : 0.035103 p : 0.120354 + px : 0.015927 + py : 0.069324 + + + + ***************************** + * 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 7.3382 7.0000 -0.3382 3.1829 3.1829 0.0000 + 1 C 5.8176 6.0000 0.1824 4.3059 4.3059 0.0000 + 2 N 7.0756 7.0000 -0.0756 3.2800 3.2800 0.0000 + 3 C 5.8251 6.0000 0.1749 4.2019 4.2019 0.0000 + 4 C 6.0978 6.0000 -0.0978 3.7663 3.7663 -0.0000 + 5 C 5.9676 6.0000 0.0324 4.1001 4.1001 0.0000 + 6 N 7.0447 7.0000 -0.0447 3.5006 3.5006 -0.0000 + 7 C 5.8825 6.0000 0.1175 3.9672 3.9672 0.0000 + 8 N 7.1342 7.0000 -0.1342 3.1346 3.1346 0.0000 + 9 H 0.9640 1.0000 0.0360 0.9962 0.9962 -0.0000 + 10 O 8.2063 8.0000 -0.2063 2.3286 2.3286 0.0000 + 11 O 8.1938 8.0000 -0.1938 2.3657 2.3657 -0.0000 + 12 H 0.8581 1.0000 0.1419 0.9985 0.9985 0.0000 + 13 C 5.8994 6.0000 0.1006 3.9065 3.9065 -0.0000 + 14 H 0.9369 1.0000 0.0631 1.0315 1.0315 0.0000 + 15 H 0.9528 1.0000 0.0472 0.9988 0.9988 0.0000 + 16 H 0.9527 1.0000 0.0473 0.9992 0.9992 0.0000 + 17 H 0.8528 1.0000 0.1472 1.0123 1.0123 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.0295 B( 0-N , 3-C ) : 1.0037 B( 0-N , 13-C ) : 0.9622 +B( 1-C , 2-N ) : 1.0897 B( 1-C , 10-O ) : 2.0636 B( 2-N , 5-C ) : 1.1420 +B( 2-N , 17-H ) : 0.8992 B( 3-C , 4-C ) : 1.0176 B( 3-C , 11-O ) : 2.1193 +B( 4-C , 5-C ) : 1.3195 B( 4-C , 6-N ) : 1.2011 B( 5-C , 8-N ) : 1.4459 +B( 6-N , 7-C ) : 1.2636 B( 6-N , 12-H ) : 0.9162 B( 7-C , 8-N ) : 1.5359 +B( 7-C , 9-H ) : 0.9691 B( 13-C , 14-H ) : 0.9447 B( 13-C , 15-H ) : 0.9655 +B( 13-C , 16-H ) : 0.9651 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 9 sec + +Total time .... 9.313 sec +Sum of individual times .... 8.095 sec ( 86.9%) + +SCF preparation .... 0.083 sec ( 0.9%) +Fock matrix formation .... 7.921 sec ( 85.1%) + Startup .... 0.002 sec ( 0.0% of F) + Split-RI-J .... 3.270 sec ( 41.3% of F) + XC integration .... 5.782 sec ( 73.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.182 sec ( 37.7% of XC) + Density eval. .... 1.420 sec ( 24.6% of XC) + XC-Functional eval. .... 0.347 sec ( 6.0% of XC) + XC-Potential eval. .... 1.606 sec ( 27.8% 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 .... 0.029 sec ( 0.3%) +Orbital Transformation .... 0.007 sec ( 0.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.009 sec ( 0.1%) +SOSCF solution .... 0.039 sec ( 0.4%) +Finished LeanSCF after 9.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 21.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.021613161 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -600.684383676337 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 18 +Number of basis functions ... 198 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.359493 0.116394 -0.157858 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -600.6627705151349801 Eh +Basis : AO + X Y Z +Electronic contribution: -3.393978680 -2.671166422 0.336567596 +Nuclear contribution : 2.069528218 2.846172230 -0.079125824 + ----------------------------------------- +Total Dipole Moment : -1.324450463 0.175005807 0.257441772 + ----------------------------------------- +Magnitude (a.u.) : 1.360541189 +Magnitude (Debye) : 3.458220873 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.056897 0.029458 0.019481 +Rotational constants in MHz : 1705.717124 883.138099 584.037910 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.298765 0.405317 0.000057 +x,y,z [Debye]: 3.301198 1.030234 0.000145 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 12.5 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 ... 327.832 sec (= 5.464 min) +Startup calculation ... 14.747 sec (= 0.246 min) 4.5 % +SCF iterations ... 198.506 sec (= 3.308 min) 60.6 % +Property calculations ... 0.288 sec (= 0.005 min) 0.1 % +SCF Gradient evaluation ... 113.934 sec (= 1.899 min) 34.8 % +Geometry relaxation ... 0.357 sec (= 0.006 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 5 minutes 29 seconds 882 msec diff --git a/Kaffee/1-methylxanthine/orca_sscc.out b/Kaffee/1-methylxanthine/orca_sscc.out new file mode 100644 index 0000000..4b514ab --- /dev/null +++ b/Kaffee/1-methylxanthine/orca_sscc.out @@ -0,0 +1,2431 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ,####, ,#, + ## ## ## ,#' ## #' '# #' ,# # + ## ## ####### ## ,######, #####, # + '#, ,#' ## ## '#, ,#' ,# #, #, # # + '#######' ## ## '#######' #' '# '####' # # + + + + ######################################################### + # -***- # + # Department of theory and spectroscopy # + # # + # Frank Neese # + # # + # Directorship, Architecture, Infrastructure # + # SHARK, DRIVERS # + # Core code/Algorithms in most modules # + # # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ######################################################### + + + Program Version 6.1.1 - RELEASE - + (GIT: $487d211c$) + ($2025-11-21 10:33:24 +0100$) + + + With contributions from (in alphabetic order): +[Max-Planck-Institut fuer Kohlenforschung] + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Dmytro Bykov : pre 5.0 version of the SCF Hessian + Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Pauline Colinet : FMM embedding + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme + Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Ingolf Harden : AUTO-CI MPn and infrastructure + Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT + Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 + Axel Koslowski : Symmetry handling + Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) + Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Spencer Leger : CASSCF response + Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON + Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file + Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS + Petra Pikulova : Analytic Raman intensities + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Shashank Vittal Rao : ES-AILFT, MagRelax + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path + Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants + Bernardo de Souza : ESD, SOC TD-DFT + Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C + Van Anh Tran : RI-MP2 g-tensors + Willem Van den Heuvel : Paramagnetic NMR + Zikuan Wang : NOTCH, Electric field optimization + Frank Wennmohs : Technical directorship and infrastructure + Hang Xu : AUTO-CI-Response properties + +[FACCTs GmbH] + Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, + Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev + + APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, + DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, + MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, + Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR + +[Other institutions] + V. Asgeirsson : NEB + Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 + Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED + Martin Brehm : Molecular dynamics + Ronald Cardenas : ETS/NOCV + Martina Colucci : COVALED + Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets + Marvin Friede : D4 for Fr, Ra, Ac-Lr + Lars Goerigk : TD-DFT with DH, B97 family of functionals + Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF + Waldemar Hujo : DFT-NL + H. Jonsson : NEB + Holger Kruse : gCP + Marcel Mueller : wB97X-3c, vDZP basis set + Hagen Neugebauer : wr2SCAN, Native XTB + Gianluca Regni : ADLD/ADEX + Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis + Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN + +We gratefully acknowledge several colleagues who have allowed us to +interface, adapt or use parts of their codes: + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Frank Weinhold : gennbo (NPA and NBO analysis) + Simon Mueller : openCOSMO-RS + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 7.0.0 + For citations please refer to: https://libxc.gitlab.io + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED + Core in use : Haswell + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Mon Apr 20 11:01:27 2026 + * Host name: kseng-Akoya-P5320-E-MD8875-2431 + * Process ID: 17375 + * Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/1-methylxanthine + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %eprnmr +| 6> Nuclei = all H {ssall} +| 7> end +| 8> +| 9> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + N 1.529724 0.643632 -0.265852 + C 1.699643 -0.754039 -0.440578 + N 0.536794 -1.514182 -0.307519 + C 0.320140 1.339146 0.024482 + C -0.792607 0.428692 0.133124 + C -0.683245 -0.949243 -0.029665 + N -2.132031 0.640651 0.396089 + C -2.733905 -0.585532 0.378040 + N -1.880869 -1.579441 0.121067 + H -3.808961 -0.711549 0.559150 + O 2.780461 -1.271040 -0.689946 + O 0.291372 2.561178 0.154529 + H -2.556850 1.553173 0.567286 + C 2.720749 1.479385 -0.393351 + H 3.575774 0.816768 -0.607859 + H 2.583466 2.215869 -1.209081 + H 2.890024 2.045227 0.543429 + H 0.637331 -2.522532 -0.434301 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 N 7.0000 0 14.007 2.890759 1.216288 -0.502387 + 1 C 6.0000 0 12.011 3.211860 -1.424927 -0.832572 + 2 N 7.0000 0 14.007 1.014394 -2.861389 -0.581127 + 3 C 6.0000 0 12.011 0.604977 2.530619 0.046264 + 4 C 6.0000 0 12.011 -1.497810 0.810110 0.251568 + 5 C 6.0000 0 12.011 -1.291146 -1.793809 -0.056059 + 6 N 7.0000 0 14.007 -4.028955 1.210655 0.748500 + 7 C 6.0000 0 12.011 -5.166332 -1.106495 0.714392 + 8 N 7.0000 0 14.007 -3.554327 -2.984711 0.228783 + 9 H 1.0000 0 1.008 -7.197893 -1.344633 1.056640 + 10 O 8.0000 0 15.999 5.254310 -2.401918 -1.303809 + 11 O 8.0000 0 15.999 0.550613 4.839925 0.292017 + 12 H 1.0000 0 1.008 -4.831746 2.935072 1.072015 + 13 C 6.0000 0 12.011 5.141470 2.795632 -0.743326 + 14 H 1.0000 0 1.008 6.757234 1.543468 -1.148687 + 15 H 1.0000 0 1.008 4.882043 4.187386 -2.284832 + 16 H 1.0000 0 1.008 5.461354 3.864919 1.026932 + 17 H 1.0000 0 1.008 1.204381 -4.766895 -0.820710 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.418762089245 0.00000000 0.00000000 + N 2 1 0 1.395614515090 115.15295583 0.00000000 + C 1 2 3 1.425176132556 127.40908151 359.94867259 + C 4 1 2 1.441851398823 111.23500747 0.05357747 + C 3 2 1 1.372899880020 122.38557397 0.09562487 + N 5 4 1 1.381352185607 131.74192615 180.08063064 + C 7 5 4 1.366053742635 106.67679737 179.88627600 + N 8 7 5 1.334751152952 112.91454167 359.95612643 + H 8 7 5 1.097463675720 122.17354638 179.96534522 + O 2 1 3 1.223781836174 123.16492199 180.01268988 + O 4 1 2 1.229268900224 121.77337019 180.05713825 + H 7 5 4 1.021017137983 124.92493365 359.84202740 + C 1 2 3 1.460575099964 117.08349301 179.87502145 + H 14 1 2 1.102788611375 107.78268154 359.60915106 + H 14 1 2 1.107551686038 110.10341768 120.37115764 + H 14 1 2 1.107424021317 110.07039616 238.81830521 + H 3 2 1 1.021249766900 116.35448821 179.70993836 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + N 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.681071797862 0.00000000 0.00000000 + N 2 1 0 2.637329222046 115.15295583 0.00000000 + C 1 2 3 2.693192583132 127.40908151 359.94867259 + C 4 1 2 2.724704269587 111.23500747 0.05357747 + C 3 2 1 2.594404782531 122.38557397 0.09562487 + N 5 4 1 2.610377325291 131.74192615 180.08063064 + C 7 5 4 2.581467457798 106.67679737 179.88627600 + N 8 7 5 2.522314136014 112.91454167 359.95612643 + H 8 7 5 2.073905789037 122.17354638 179.96534522 + O 2 1 3 2.312612518036 123.16492199 180.01268988 + O 4 1 2 2.322981566369 121.77337019 180.05713825 + H 7 5 4 1.929442768827 124.92493365 359.84202740 + C 1 2 3 2.760086936957 117.08349301 179.87502145 + H 14 1 2 2.083968459106 107.78268154 359.60915106 + H 14 1 2 2.092969365774 110.10341768 120.37115764 + H 14 1 2 2.092728114414 110.07039616 238.81830521 + H 3 2 1 1.929882373772 116.35448821 179.70993836 + +--------------------- +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 12H basis set group => 3 +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 +--------------------------------- +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 12H basis set group => 3 +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 +--------------------------------- +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 12H basis set group => 3 +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 +---------------------------------- +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 12H basis set group => 3 +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 +--------------------------------- +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 12H basis set group => 3 +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 +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 18 +Number of basis functions ... 1278 +Number of shells ... 390 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 6588 + # of shells in Aux-J ... 1464 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 6588 + # of shells in Aux-JK ... 1464 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 6588 + # of shells in Aux-C ... 1464 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 390 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 76245 +Shell pairs after pre-screening ... 50603 +Total number of primitive shell pairs ... 146388 +Primitive shell pairs kept ... 75954 + la=0 lb=0: 6622 shell pairs + la=1 lb=0: 11241 shell pairs + la=1 lb=1: 4815 shell pairs + la=2 lb=0: 7093 shell pairs + la=2 lb=1: 6097 shell pairs + la=2 lb=2: 1977 shell pairs + la=3 lb=0: 3697 shell pairs + la=3 lb=1: 3214 shell pairs + la=3 lb=2: 2039 shell pairs + la=3 lb=3: 568 shell pairs + la=4 lb=0: 1188 shell pairs + la=4 lb=1: 994 shell pairs + la=4 lb=2: 646 shell pairs + la=4 lb=3: 350 shell pairs + la=4 lb=4: 62 shell pairs + +Checking whether 4 symmetric matrices of dimension 1278 fit in memory +:Max Core in MB = 4096.00 + MB in use = 70.23 + MB left = 4025.77 + MB needed = 24.94 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 5.2 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 6.2 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 5.5 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 698.915874133119 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.443e-06 +Time for diagonalization ... 0.634 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.256 sec +Total time needed ... 0.991 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 ... 95903 +Total number of batches ... 1510 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5328 +Grids setup in 1.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 23.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 578.5 MB +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 6588 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 86 + Basis Dimension Dim .... 1278 + Nuclear Repulsion ENuc .... 698.9158741331 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 4.6 sec) +Making the grid ... done ( 0.5 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 3.8 sec) + promolecular density results + # of electrons = 85.998763494 + EX = -74.970887385 + EC = -2.928808240 + EX+EC = -77.899695625 +Transforming the Hamiltonian ... done ( 0.9 sec) +Diagonalizing the Hamiltonian ... done ( 0.7 sec) +Back transforming the eigenvectors ... done ( 1.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 12.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 13.7 sec +Maximum memory used throughout the entire GUESS-calculation: 288.4 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 -601.0250626372248917 0.00e+00 3.61e-04 5.98e-02 3.01e-01 0.700 68.9 + 2 -601.2016498883372151 -1.77e-01 2.18e-04 2.02e-02 8.00e-02 0.700 60.8 + ***Turning on AO-DIIS*** + 3 -601.2465559278841738 -4.49e-02 9.94e-05 8.91e-03 3.31e-02 0.700 59.5 + 4 -601.2818908903268493 -3.53e-02 1.75e-04 2.63e-02 2.59e-02 0.000 59.0 + 5 -601.3653962354999294 -8.35e-02 5.76e-05 5.58e-03 1.11e-02 0.000 59.7 + 6 -601.3664979597053843 -1.10e-03 2.99e-05 2.90e-03 4.09e-03 0.000 55.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 7 -601.3666041861238227 -1.06e-04 1.56e-05 2.58e-03 1.77e-03 55.1 + *** Restarting incremental Fock matrix formation *** + 8 -601.3666239716351356 -1.98e-05 1.39e-05 2.02e-03 1.31e-04 63.2 + 9 -601.3666247231797115 -7.52e-07 3.91e-06 5.69e-04 2.65e-04 52.8 + 10 -601.3666260502450314 -1.33e-06 4.70e-06 5.32e-04 1.70e-04 49.2 + 11 -601.3666251463143908 9.04e-07 1.28e-06 1.41e-04 1.95e-04 51.2 + 12 -601.3666265426904829 -1.40e-06 2.64e-06 2.93e-04 5.40e-05 48.1 + 13 -601.3666273649155301 -8.22e-07 7.19e-07 4.99e-05 5.16e-05 48.1 + 14 -601.3666262879089572 1.08e-06 1.15e-06 1.25e-04 2.68e-05 46.5 + 15 -601.3666261823132118 1.06e-07 4.48e-07 4.07e-05 3.35e-05 45.7 + 16 -601.3666274820418494 -1.30e-06 6.73e-07 7.54e-05 7.29e-06 44.5 + 17 -601.3666272155030583 2.67e-07 1.63e-07 1.31e-05 1.40e-05 45.0 + 18 -601.3666265115102760 7.04e-07 7.29e-07 7.90e-05 2.67e-06 41.8 + 19 -601.3666269599063980 -4.48e-07 1.99e-07 2.38e-05 4.88e-06 44.2 + 20 -601.3666265797926371 3.80e-07 3.90e-07 5.16e-05 1.16e-06 40.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 20 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -601.36662613190560 Eh -16364.01783 eV + +Components: +Nuclear Repulsion : 698.91587413311936 Eh 19018.46782 eV +Electronic Energy : -1300.28250026502496 Eh -35382.48564 eV +One Electron Energy: -2204.92275993655585 Eh -59998.99859 eV +Two Electron Energy: 904.64025967153088 Eh 24616.51294 eV + +Virial components: +Potential Energy : -1200.10812159513034 Eh -32656.60222 eV +Kinetic Energy : 598.74149546322474 Eh 16292.58439 eV +Virial Ratio : 2.00438441412291 + +DFT components: +N(Alpha) : 43.000029451356 electrons +N(Beta) : 43.000029451356 electrons +N(Total) : 86.000058902712 electrons +E(X) : -76.068281154206 Eh +E(C) : -2.928778306617 Eh +E(XC) : -78.997059460824 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.8011e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.1599e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.8993e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.7719e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1628e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0131e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.736262 -509.8396 + 1 2.0000 -18.733064 -509.7526 + 2 2.0000 -14.076576 -383.0431 + 3 2.0000 -14.054951 -382.4547 + 4 2.0000 -14.052884 -382.3984 + 5 2.0000 -14.004876 -381.0921 + 6 2.0000 -10.029942 -272.9286 + 7 2.0000 -10.005443 -272.2619 + 8 2.0000 -9.978506 -271.5289 + 9 2.0000 -9.976911 -271.4855 + 10 2.0000 -9.942841 -270.5585 + 11 2.0000 -9.920128 -269.9404 + 12 2.0000 -0.991111 -26.9695 + 13 2.0000 -0.968497 -26.3541 + 14 2.0000 -0.958981 -26.0952 + 15 2.0000 -0.893717 -24.3193 + 16 2.0000 -0.860887 -23.4259 + 17 2.0000 -0.826366 -22.4866 + 18 2.0000 -0.720514 -19.6062 + 19 2.0000 -0.664942 -18.0940 + 20 2.0000 -0.614211 -16.7135 + 21 2.0000 -0.600830 -16.3494 + 22 2.0000 -0.589541 -16.0422 + 23 2.0000 -0.558082 -15.1862 + 24 2.0000 -0.523587 -14.2475 + 25 2.0000 -0.479545 -13.0491 + 26 2.0000 -0.454367 -12.3640 + 27 2.0000 -0.446302 -12.1445 + 28 2.0000 -0.424678 -11.5561 + 29 2.0000 -0.418248 -11.3811 + 30 2.0000 -0.413255 -11.2452 + 31 2.0000 -0.391665 -10.6577 + 32 2.0000 -0.384768 -10.4701 + 33 2.0000 -0.383017 -10.4224 + 34 2.0000 -0.352286 -9.5862 + 35 2.0000 -0.352030 -9.5792 + 36 2.0000 -0.317678 -8.6445 + 37 2.0000 -0.276583 -7.5262 + 38 2.0000 -0.271640 -7.3917 + 39 2.0000 -0.255933 -6.9643 + 40 2.0000 -0.246845 -6.7170 + 41 2.0000 -0.229914 -6.2563 + 42 2.0000 -0.212761 -5.7895 + 43 0.0000 -0.080714 -2.1964 + 44 0.0000 -0.031411 -0.8547 + 45 0.0000 -0.028683 -0.7805 + 46 0.0000 -0.023841 -0.6488 + 47 0.0000 -0.011476 -0.3123 + 48 0.0000 0.000736 0.0200 + 49 0.0000 0.012558 0.3417 + 50 0.0000 0.026663 0.7255 + 51 0.0000 0.029640 0.8065 + 52 0.0000 0.045563 1.2398 + 53 0.0000 0.047237 1.2854 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 N : -0.253352 + 1 C : 0.488448 + 2 N : -0.277164 + 3 C : 0.441247 + 4 C : -0.011243 + 5 C : 0.229448 + 6 N : -0.170894 + 7 C : 0.051623 + 8 N : -0.344993 + 9 H : 0.129348 + 10 O : -0.457103 + 11 O : -0.469950 + 12 H : 0.253789 + 13 C : -0.227131 + 14 H : 0.127932 + 15 H : 0.128250 + 16 H : 0.128871 + 17 H : 0.232873 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 N s : 3.490248 s : 3.490248 + pz : 1.486017 p : 3.622796 + px : 1.070740 + py : 1.066040 + dz2 : 0.010991 d : 0.131819 + dxz : 0.020308 + dyz : 0.019906 + dx2y2 : 0.042176 + dxy : 0.038438 + f0 : 0.001261 f : 0.008034 + f+1 : 0.000908 + f-1 : 0.000932 + f+2 : 0.000646 + f-2 : 0.000973 + f+3 : 0.002314 + f-3 : 0.001000 + g0 : 0.000020 g : 0.000455 + g+1 : 0.000027 + g-1 : 0.000031 + g+2 : 0.000033 + g-2 : 0.000031 + g+3 : 0.000014 + g-3 : 0.000070 + g+4 : 0.000117 + g-4 : 0.000112 + + 1 C s : 2.954734 s : 2.954734 + pz : 0.836803 p : 2.325741 + px : 0.743055 + py : 0.745883 + dz2 : 0.015129 d : 0.209334 + dxz : 0.056277 + dyz : 0.039248 + dx2y2 : 0.057494 + dxy : 0.041186 + f0 : 0.002298 f : 0.020155 + f+1 : 0.001980 + f-1 : 0.001476 + f+2 : 0.002452 + f-2 : 0.002658 + f+3 : 0.006604 + f-3 : 0.002688 + g0 : 0.000089 g : 0.001588 + g+1 : 0.000130 + g-1 : 0.000095 + g+2 : 0.000114 + g-2 : 0.000127 + g+3 : 0.000060 + g-3 : 0.000225 + g+4 : 0.000382 + g-4 : 0.000367 + + 2 N s : 3.464073 s : 3.464073 + pz : 1.532054 p : 3.718766 + px : 1.062312 + py : 1.124399 + dz2 : 0.009709 d : 0.087398 + dxz : 0.021031 + dyz : 0.006773 + dx2y2 : 0.030738 + dxy : 0.019147 + f0 : 0.001120 f : 0.006483 + f+1 : 0.001004 + f-1 : 0.000817 + f+2 : 0.000429 + f-2 : 0.000798 + f+3 : 0.001484 + f-3 : 0.000831 + g0 : 0.000020 g : 0.000444 + g+1 : 0.000032 + g-1 : 0.000014 + g+2 : 0.000027 + g-2 : 0.000031 + g+3 : 0.000014 + g-3 : 0.000067 + g+4 : 0.000125 + g-4 : 0.000113 + + 3 C s : 2.989002 s : 2.989002 + pz : 0.826216 p : 2.373041 + px : 0.776729 + py : 0.770096 + dz2 : 0.010604 d : 0.178553 + dxz : 0.023318 + dyz : 0.056672 + dx2y2 : 0.011652 + dxy : 0.076306 + f0 : 0.002015 f : 0.016787 + f+1 : 0.001182 + f-1 : 0.001653 + f+2 : 0.002175 + f-2 : 0.001824 + f+3 : 0.005439 + f-3 : 0.002498 + g0 : 0.000064 g : 0.001369 + g+1 : 0.000049 + g-1 : 0.000148 + g+2 : 0.000114 + g-2 : 0.000086 + g+3 : 0.000029 + g-3 : 0.000202 + g+4 : 0.000329 + g-4 : 0.000349 + + 4 C s : 3.198099 s : 3.198099 + pz : 1.080692 p : 2.686516 + px : 0.735843 + py : 0.869981 + dz2 : 0.012679 d : 0.111069 + dxz : 0.036818 + dyz : 0.021479 + dx2y2 : 0.023382 + dxy : 0.016711 + f0 : 0.002171 f : 0.014819 + f+1 : 0.001825 + f-1 : 0.001029 + f+2 : 0.002176 + f-2 : 0.000992 + f+3 : 0.003721 + f-3 : 0.002905 + g0 : 0.000043 g : 0.000741 + g+1 : 0.000067 + g-1 : 0.000039 + g+2 : 0.000073 + g-2 : 0.000033 + g+3 : 0.000065 + g-3 : 0.000080 + g+4 : 0.000172 + g-4 : 0.000170 + + 5 C s : 3.061157 s : 3.061157 + pz : 0.939602 p : 2.566015 + px : 0.767368 + py : 0.859045 + dz2 : 0.009590 d : 0.125171 + dxz : 0.043647 + dyz : 0.028134 + dx2y2 : 0.035320 + dxy : 0.008480 + f0 : 0.002350 f : 0.017218 + f+1 : 0.002115 + f-1 : 0.001146 + f+2 : 0.002385 + f-2 : 0.001697 + f+3 : 0.005461 + f-3 : 0.002065 + g0 : 0.000058 g : 0.000990 + g+1 : 0.000094 + g-1 : 0.000056 + g+2 : 0.000078 + g-2 : 0.000072 + g+3 : 0.000028 + g-3 : 0.000149 + g+4 : 0.000221 + g-4 : 0.000234 + + 6 N s : 3.401895 s : 3.401895 + pz : 1.455147 p : 3.666668 + px : 1.104725 + py : 1.106797 + dz2 : 0.008608 d : 0.094279 + dxz : 0.026504 + dyz : 0.010520 + dx2y2 : 0.024187 + dxy : 0.024459 + f0 : 0.001164 f : 0.007573 + f+1 : 0.000928 + f-1 : 0.000877 + f+2 : 0.001038 + f-2 : 0.000694 + f+3 : 0.000946 + f-3 : 0.001926 + g0 : 0.000020 g : 0.000479 + g+1 : 0.000035 + g-1 : 0.000032 + g+2 : 0.000036 + g-2 : 0.000025 + g+3 : 0.000069 + g-3 : 0.000014 + g+4 : 0.000116 + g-4 : 0.000133 + + 7 C s : 3.082530 s : 3.082530 + pz : 0.941516 p : 2.696246 + px : 0.978979 + py : 0.775750 + dz2 : 0.007985 d : 0.153898 + dxz : 0.015366 + dyz : 0.039203 + dx2y2 : 0.062333 + dxy : 0.029011 + f0 : 0.001913 f : 0.014758 + f+1 : 0.001477 + f-1 : 0.001255 + f+2 : 0.000825 + f-2 : 0.002449 + f+3 : 0.003074 + f-3 : 0.003764 + g0 : 0.000045 g : 0.000945 + g+1 : 0.000044 + g-1 : 0.000092 + g+2 : 0.000050 + g-2 : 0.000093 + g+3 : 0.000122 + g-3 : 0.000038 + g+4 : 0.000220 + g-4 : 0.000239 + + 8 N s : 3.673197 s : 3.673197 + pz : 1.196410 p : 3.595650 + px : 1.017030 + py : 1.382209 + dz2 : 0.008175 d : 0.069617 + dxz : 0.014501 + dyz : 0.014046 + dx2y2 : 0.012642 + dxy : 0.020253 + f0 : 0.000904 f : 0.006145 + f+1 : 0.000688 + f-1 : 0.000547 + f+2 : 0.000380 + f-2 : 0.001192 + f+3 : 0.001241 + f-3 : 0.001193 + g0 : 0.000025 g : 0.000384 + g+1 : 0.000027 + g-1 : 0.000035 + g+2 : 0.000014 + g-2 : 0.000046 + g+3 : 0.000030 + g-3 : 0.000047 + g+4 : 0.000077 + g-4 : 0.000083 + + 9 H s : 0.828527 s : 0.828527 + pz : 0.016622 p : 0.038565 + px : 0.015291 + py : 0.006652 + dz2 : 0.000347 d : 0.003542 + dxz : 0.001254 + dyz : 0.000097 + dx2y2 : 0.000632 + dxy : 0.001211 + f0 : 0.000004 f : 0.000019 + f+1 : 0.000003 + f-1 : 0.000001 + f+2 : 0.000006 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000003 + + 10 O s : 3.887019 s : 3.887019 + pz : 1.468105 p : 4.529410 + px : 1.387476 + py : 1.673829 + dz2 : 0.004823 d : 0.037483 + dxz : 0.011408 + dyz : 0.003292 + dx2y2 : 0.008885 + dxy : 0.009074 + f0 : 0.000321 f : 0.002981 + f+1 : 0.000401 + f-1 : 0.000129 + f+2 : 0.000346 + f-2 : 0.000458 + f+3 : 0.000813 + f-3 : 0.000513 + g0 : 0.000020 g : 0.000211 + g+1 : 0.000026 + g-1 : 0.000007 + g+2 : 0.000016 + g-2 : 0.000022 + g+3 : 0.000011 + g-3 : 0.000033 + g+4 : 0.000044 + g-4 : 0.000032 + + 11 O s : 3.907075 s : 3.907075 + pz : 1.451882 p : 4.522447 + px : 1.780019 + py : 1.290547 + dz2 : 0.003995 d : 0.037258 + dxz : 0.000582 + dyz : 0.014018 + dx2y2 : 0.010214 + dxy : 0.008450 + f0 : 0.000375 f : 0.002959 + f+1 : 0.000050 + f-1 : 0.000286 + f+2 : 0.000776 + f-2 : 0.000054 + f+3 : 0.000917 + f-3 : 0.000501 + g0 : 0.000011 g : 0.000211 + g+1 : 0.000001 + g-1 : 0.000045 + g+2 : 0.000021 + g-2 : 0.000007 + g+3 : 0.000004 + g-3 : 0.000039 + g+4 : 0.000032 + g-4 : 0.000051 + + 12 H s : 0.679764 s : 0.679764 + pz : 0.027195 p : 0.060110 + px : 0.014118 + py : 0.018797 + dz2 : 0.000641 d : 0.006243 + dxz : 0.000464 + dyz : 0.002070 + dx2y2 : 0.001577 + dxy : 0.001492 + f0 : 0.000016 f : 0.000094 + f+1 : 0.000005 + f-1 : 0.000015 + f+2 : 0.000013 + f-2 : 0.000015 + f+3 : 0.000009 + f-3 : 0.000020 + + 13 C s : 3.293146 s : 3.293146 + pz : 1.057989 p : 2.837000 + px : 0.836816 + py : 0.942195 + dz2 : 0.009507 d : 0.089055 + dxz : 0.014918 + dyz : 0.030286 + dx2y2 : 0.012896 + dxy : 0.021449 + f0 : 0.000858 f : 0.007349 + f+1 : 0.000696 + f-1 : 0.001066 + f+2 : 0.000619 + f-2 : 0.001296 + f+3 : 0.001498 + f-3 : 0.001316 + g0 : 0.000051 g : 0.000582 + g+1 : 0.000036 + g-1 : 0.000092 + g+2 : 0.000056 + g-2 : 0.000091 + g+3 : 0.000016 + g-3 : 0.000063 + g+4 : 0.000090 + g-4 : 0.000084 + + 14 H s : 0.822931 s : 0.822931 + pz : 0.014973 p : 0.044448 + px : 0.009374 + py : 0.020101 + dz2 : 0.000404 d : 0.004653 + dxz : 0.000944 + dyz : 0.000857 + dx2y2 : 0.001575 + dxy : 0.000873 + f0 : 0.000005 f : 0.000036 + f+1 : 0.000004 + f-1 : 0.000003 + f+2 : 0.000002 + f-2 : 0.000009 + f+3 : 0.000012 + f-3 : 0.000002 + + 15 H s : 0.828898 s : 0.828898 + pz : 0.014078 p : 0.038547 + px : 0.012954 + py : 0.011515 + dz2 : 0.001566 d : 0.004271 + dxz : 0.000767 + dyz : 0.000467 + dx2y2 : 0.000423 + dxy : 0.001048 + f0 : 0.000010 f : 0.000034 + f+1 : 0.000001 + f-1 : 0.000005 + f+2 : 0.000002 + f-2 : 0.000009 + f+3 : 0.000005 + f-3 : 0.000001 + + 16 H s : 0.828376 s : 0.828376 + pz : 0.013327 p : 0.038455 + px : 0.013192 + py : 0.011936 + dz2 : 0.001407 d : 0.004264 + dxz : 0.000984 + dyz : 0.000774 + dx2y2 : 0.000374 + dxy : 0.000725 + f0 : 0.000011 f : 0.000033 + f+1 : 0.000004 + f-1 : 0.000003 + f+2 : 0.000005 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000001 + + 17 H s : 0.697141 s : 0.697141 + pz : 0.027414 p : 0.063252 + px : 0.013165 + py : 0.022673 + dz2 : 0.000627 d : 0.006633 + dxz : 0.000144 + dyz : 0.002668 + dx2y2 : 0.001373 + dxy : 0.001820 + f0 : 0.000019 f : 0.000101 + f+1 : 0.000002 + f-1 : 0.000015 + f+2 : 0.000030 + f-2 : 0.000002 + f+3 : 0.000024 + f-3 : 0.000009 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 N : 0.232724 + 1 C : -0.556019 + 2 N : 0.464684 + 3 C : -0.498157 + 4 C : -0.124784 + 5 C : -0.288738 + 6 N : 0.464367 + 7 C : -0.071139 + 8 N : 0.223968 + 9 H : -0.077105 + 10 O : 0.224807 + 11 O : 0.217142 + 12 H : -0.135367 + 13 C : 0.266992 + 14 H : -0.080221 + 15 H : -0.062449 + 16 H : -0.062638 + 17 H : -0.138068 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 N s : 2.759792 s : 2.759792 + pz : 1.225944 p : 3.430816 + px : 1.101102 + py : 1.103770 + dz2 : 0.049073 d : 0.529864 + dxz : 0.078337 + dyz : 0.082244 + dx2y2 : 0.169293 + dxy : 0.150918 + f0 : 0.004010 f : 0.044227 + f+1 : 0.002994 + f-1 : 0.003417 + f+2 : 0.004582 + f-2 : 0.006726 + f+3 : 0.016637 + f-3 : 0.005861 + g0 : 0.000154 g : 0.002577 + g+1 : 0.000244 + g-1 : 0.000296 + g+2 : 0.000250 + g-2 : 0.000276 + g+3 : 0.000159 + g-3 : 0.000262 + g+4 : 0.000466 + g-4 : 0.000470 + + 1 C s : 2.577184 s : 2.577184 + pz : 0.750730 p : 2.584587 + px : 0.950042 + py : 0.883814 + dz2 : 0.105544 d : 1.196973 + dxz : 0.213750 + dyz : 0.165739 + dx2y2 : 0.365932 + dxy : 0.346008 + f0 : 0.009876 f : 0.183249 + f+1 : 0.013996 + f-1 : 0.010287 + f+2 : 0.024249 + f-2 : 0.027385 + f+3 : 0.064699 + f-3 : 0.032758 + g0 : 0.001239 g : 0.014026 + g+1 : 0.001833 + g-1 : 0.001224 + g+2 : 0.001447 + g-2 : 0.001522 + g+3 : 0.000719 + g-3 : 0.001194 + g+4 : 0.002761 + g-4 : 0.002088 + + 2 N s : 2.710541 s : 2.710541 + pz : 1.208186 p : 3.376745 + px : 1.095356 + py : 1.073203 + dz2 : 0.040229 d : 0.409775 + dxz : 0.086728 + dyz : 0.025940 + dx2y2 : 0.140713 + dxy : 0.116165 + f0 : 0.003142 f : 0.035969 + f+1 : 0.003701 + f-1 : 0.002439 + f+2 : 0.002876 + f-2 : 0.006055 + f+3 : 0.012119 + f-3 : 0.005635 + g0 : 0.000169 g : 0.002286 + g+1 : 0.000308 + g-1 : 0.000149 + g+2 : 0.000266 + g-2 : 0.000268 + g+3 : 0.000115 + g-3 : 0.000288 + g+4 : 0.000477 + g-4 : 0.000245 + + 3 C s : 2.590634 s : 2.590634 + pz : 0.739110 p : 2.622212 + px : 0.889232 + py : 0.993870 + dz2 : 0.092585 d : 1.115275 + dxz : 0.114789 + dyz : 0.227399 + dx2y2 : 0.279600 + dxy : 0.400903 + f0 : 0.008951 f : 0.157543 + f+1 : 0.007357 + f-1 : 0.014177 + f+2 : 0.025567 + f-2 : 0.015349 + f+3 : 0.058066 + f-3 : 0.028077 + g0 : 0.000794 g : 0.012493 + g+1 : 0.000570 + g-1 : 0.002263 + g+2 : 0.001251 + g-2 : 0.001292 + g+3 : 0.000323 + g-3 : 0.001110 + g+4 : 0.001919 + g-4 : 0.002970 + + 4 C s : 2.568270 s : 2.568270 + pz : 0.877235 p : 2.728672 + px : 0.881510 + py : 0.969927 + dz2 : 0.075902 d : 0.723702 + dxz : 0.131581 + dyz : 0.092107 + dx2y2 : 0.221026 + dxy : 0.203086 + f0 : 0.006880 f : 0.098377 + f+1 : 0.009552 + f-1 : 0.005087 + f+2 : 0.019489 + f-2 : 0.007186 + f+3 : 0.028680 + f-3 : 0.021503 + g0 : 0.000439 g : 0.005762 + g+1 : 0.000706 + g-1 : 0.000413 + g+2 : 0.000731 + g-2 : 0.000379 + g+3 : 0.000513 + g-3 : 0.000355 + g+4 : 0.000968 + g-4 : 0.001258 + + 5 C s : 2.563805 s : 2.563805 + pz : 0.795572 p : 2.655682 + px : 0.902557 + py : 0.957553 + dz2 : 0.088085 d : 0.932648 + dxz : 0.176135 + dyz : 0.130781 + dx2y2 : 0.260906 + dxy : 0.276741 + f0 : 0.007469 f : 0.128808 + f+1 : 0.011727 + f-1 : 0.006602 + f+2 : 0.020230 + f-2 : 0.016352 + f+3 : 0.046620 + f-3 : 0.019809 + g0 : 0.000605 g : 0.007795 + g+1 : 0.001066 + g-1 : 0.000642 + g+2 : 0.000854 + g-2 : 0.000809 + g+3 : 0.000359 + g-3 : 0.000631 + g+4 : 0.001607 + g-4 : 0.001222 + + 6 N s : 2.709373 s : 2.709373 + pz : 1.150520 p : 3.321264 + px : 1.078128 + py : 1.092615 + dz2 : 0.038778 d : 0.458888 + dxz : 0.097330 + dyz : 0.047361 + dx2y2 : 0.130933 + dxy : 0.144486 + f0 : 0.002517 f : 0.043535 + f+1 : 0.003407 + f-1 : 0.002667 + f+2 : 0.007909 + f-2 : 0.005061 + f+3 : 0.006252 + f-3 : 0.015723 + g0 : 0.000140 g : 0.002573 + g+1 : 0.000325 + g-1 : 0.000285 + g+2 : 0.000365 + g-2 : 0.000224 + g+3 : 0.000164 + g-3 : 0.000162 + g+4 : 0.000551 + g-4 : 0.000358 + + 7 C s : 2.597329 s : 2.597329 + pz : 0.784283 p : 2.620257 + px : 0.945647 + py : 0.890328 + dz2 : 0.064175 d : 0.737353 + dxz : 0.052182 + dyz : 0.160320 + dx2y2 : 0.275717 + dxy : 0.184959 + f0 : 0.006476 f : 0.109533 + f+1 : 0.006441 + f-1 : 0.008111 + f+2 : 0.006881 + f-2 : 0.022690 + f+3 : 0.025807 + f-3 : 0.033127 + g0 : 0.000437 g : 0.006667 + g+1 : 0.000389 + g-1 : 0.001165 + g+2 : 0.000537 + g-2 : 0.000941 + g+3 : 0.000527 + g-3 : 0.000276 + g+4 : 0.001073 + g-4 : 0.001321 + + 8 N s : 2.923277 s : 2.923277 + pz : 1.043597 p : 3.458254 + px : 1.084181 + py : 1.330476 + dz2 : 0.036101 d : 0.347879 + dxz : 0.078332 + dyz : 0.027904 + dx2y2 : 0.098554 + dxy : 0.106988 + f0 : 0.002642 f : 0.044143 + f+1 : 0.002758 + f-1 : 0.002890 + f+2 : 0.002506 + f-2 : 0.009277 + f+3 : 0.013149 + f-3 : 0.010919 + g0 : 0.000188 g : 0.002479 + g+1 : 0.000323 + g-1 : 0.000127 + g+2 : 0.000131 + g-2 : 0.000266 + g+3 : 0.000204 + g-3 : 0.000199 + g+4 : 0.000512 + g-4 : 0.000529 + + 9 H s : 0.808092 s : 0.808092 + pz : 0.066158 p : 0.211718 + px : 0.105994 + py : 0.039566 + dz2 : 0.005267 d : 0.055694 + dxz : 0.019067 + dyz : 0.000939 + dx2y2 : 0.013668 + dxy : 0.016755 + f0 : 0.000185 f : 0.001601 + f+1 : 0.000229 + f-1 : 0.000027 + f+2 : 0.000342 + f-2 : 0.000064 + f+3 : 0.000327 + f-3 : 0.000427 + + 10 O s : 3.275136 s : 3.275136 + pz : 1.349338 p : 4.335576 + px : 1.464418 + py : 1.521820 + dz2 : 0.016929 d : 0.145820 + dxz : 0.032584 + dyz : 0.008979 + dx2y2 : 0.044149 + dxy : 0.043179 + f0 : 0.001514 f : 0.017031 + f+1 : 0.002139 + f-1 : 0.000700 + f+2 : 0.001666 + f-2 : 0.002163 + f+3 : 0.005436 + f-3 : 0.003413 + g0 : 0.000113 g : 0.001631 + g+1 : 0.000162 + g-1 : 0.000047 + g+2 : 0.000105 + g-2 : 0.000138 + g+3 : 0.000111 + g-3 : 0.000213 + g+4 : 0.000464 + g-4 : 0.000278 + + 11 O s : 3.279772 s : 3.279772 + pz : 1.325540 p : 4.338929 + px : 1.552244 + py : 1.461145 + dz2 : 0.015054 d : 0.145587 + dxz : 0.001595 + dyz : 0.036667 + dx2y2 : 0.042388 + dxy : 0.049883 + f0 : 0.001607 f : 0.016974 + f+1 : 0.000368 + f-1 : 0.002041 + f+2 : 0.003019 + f-2 : 0.000291 + f+3 : 0.006330 + f-3 : 0.003317 + g0 : 0.000073 g : 0.001596 + g+1 : 0.000006 + g-1 : 0.000234 + g+2 : 0.000149 + g-2 : 0.000068 + g+3 : 0.000044 + g-3 : 0.000203 + g+4 : 0.000266 + g-4 : 0.000552 + + 12 H s : 0.703404 s : 0.703404 + pz : 0.105626 p : 0.318496 + px : 0.077249 + py : 0.135621 + dz2 : 0.010076 d : 0.108554 + dxz : 0.007667 + dyz : 0.034049 + dx2y2 : 0.028851 + dxy : 0.027911 + f0 : 0.000617 f : 0.004912 + f+1 : 0.000196 + f-1 : 0.000631 + f+2 : 0.000568 + f-2 : 0.000704 + f+3 : 0.000900 + f-3 : 0.001296 + + 13 C s : 2.535526 s : 2.535526 + pz : 0.946646 p : 2.682974 + px : 0.838768 + py : 0.897560 + dz2 : 0.064498 d : 0.453438 + dxz : 0.063922 + dyz : 0.115332 + dx2y2 : 0.080588 + dxy : 0.129098 + f0 : 0.006341 f : 0.058984 + f+1 : 0.007297 + f-1 : 0.006139 + f+2 : 0.005797 + f-2 : 0.009051 + f+3 : 0.011406 + f-3 : 0.012953 + g0 : 0.000129 g : 0.002086 + g+1 : 0.000312 + g-1 : 0.000102 + g+2 : 0.000141 + g-2 : 0.000197 + g+3 : 0.000038 + g-3 : 0.000313 + g+4 : 0.000415 + g-4 : 0.000439 + + 14 H s : 0.762622 s : 0.762622 + pz : 0.069115 p : 0.254186 + px : 0.080992 + py : 0.104079 + dz2 : 0.006058 d : 0.061771 + dxz : 0.012704 + dyz : 0.009900 + dx2y2 : 0.019402 + dxy : 0.013706 + f0 : 0.000188 f : 0.001643 + f+1 : 0.000181 + f-1 : 0.000122 + f+2 : 0.000066 + f-2 : 0.000361 + f+3 : 0.000447 + f-3 : 0.000278 + + 15 H s : 0.775767 s : 0.775767 + pz : 0.090816 p : 0.225755 + px : 0.054355 + py : 0.080584 + dz2 : 0.019760 d : 0.059318 + dxz : 0.009316 + dyz : 0.012429 + dx2y2 : 0.007085 + dxy : 0.010728 + f0 : 0.000372 f : 0.001609 + f+1 : 0.000074 + f-1 : 0.000379 + f+2 : 0.000252 + f-2 : 0.000316 + f+3 : 0.000141 + f-3 : 0.000075 + + 16 H s : 0.775638 s : 0.775638 + pz : 0.099033 p : 0.226031 + px : 0.054995 + py : 0.072003 + dz2 : 0.018768 d : 0.059359 + dxz : 0.013617 + dyz : 0.014842 + dx2y2 : 0.005035 + dxy : 0.007096 + f0 : 0.000438 f : 0.001610 + f+1 : 0.000221 + f-1 : 0.000305 + f+2 : 0.000241 + f-2 : 0.000307 + f+3 : 0.000057 + f-3 : 0.000041 + + 17 H s : 0.697416 s : 0.697416 + pz : 0.107047 p : 0.322432 + px : 0.061592 + py : 0.153793 + dz2 : 0.009430 d : 0.113179 + dxz : 0.001083 + dyz : 0.043577 + dx2y2 : 0.026079 + dxy : 0.033010 + f0 : 0.000711 f : 0.005041 + f+1 : 0.000084 + f-1 : 0.000664 + f+2 : 0.001239 + f-2 : 0.000102 + f+3 : 0.001310 + f-3 : 0.000931 + + + + ***************************** + * 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 7.2534 7.0000 -0.2534 3.2814 3.2814 0.0000 + 1 C 5.5116 6.0000 0.4884 4.1083 4.1083 -0.0000 + 2 N 7.2772 7.0000 -0.2772 3.2531 3.2531 -0.0000 + 3 C 5.5588 6.0000 0.4412 4.0202 4.0202 -0.0000 + 4 C 6.0112 6.0000 -0.0112 3.7701 3.7701 -0.0000 + 5 C 5.7706 6.0000 0.2294 3.9836 3.9836 0.0000 + 6 N 7.1709 7.0000 -0.1709 3.4139 3.4139 -0.0000 + 7 C 5.9484 6.0000 0.0516 4.0988 4.0988 -0.0000 + 8 N 7.3450 7.0000 -0.3450 3.0372 3.0372 -0.0000 + 9 H 0.8707 1.0000 0.1293 1.0214 1.0214 -0.0000 + 10 O 8.4571 8.0000 -0.4571 2.0377 2.0377 -0.0000 + 11 O 8.4699 8.0000 -0.4699 2.0199 2.0199 -0.0000 + 12 H 0.7462 1.0000 0.2538 0.9873 0.9873 -0.0000 + 13 C 6.2271 6.0000 -0.2271 3.8889 3.8889 0.0000 + 14 H 0.8721 1.0000 0.1279 1.0136 1.0136 -0.0000 + 15 H 0.8717 1.0000 0.1283 0.9994 0.9994 0.0000 + 16 H 0.8711 1.0000 0.1289 0.9991 0.9991 -0.0000 + 17 H 0.7671 1.0000 0.2329 1.0217 1.0217 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-N , 1-C ) : 1.1074 B( 0-N , 3-C ) : 1.0647 B( 0-N , 13-C ) : 0.9561 +B( 1-C , 2-N ) : 1.1094 B( 1-C , 10-O ) : 1.8071 B( 2-N , 5-C ) : 1.1110 +B( 2-N , 17-H ) : 0.9470 B( 3-C , 4-C ) : 1.1132 B( 3-C , 11-O ) : 1.7854 +B( 4-C , 5-C ) : 1.4255 B( 4-C , 6-N ) : 1.0970 B( 5-C , 8-N ) : 1.2955 +B( 6-N , 7-C ) : 1.3133 B( 6-N , 12-H ) : 0.9262 B( 7-C , 8-N ) : 1.5749 +B( 7-C , 9-H ) : 0.9681 B( 13-C , 14-H ) : 0.9642 B( 13-C , 15-H ) : 0.9612 +B( 13-C , 16-H ) : 0.9609 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 18 min 9 sec + +Total time .... 1089.186 sec +Sum of individual times .... 1045.825 sec ( 96.0%) + +SCF preparation .... 6.053 sec ( 0.6%) +Fock matrix formation .... 1013.188 sec ( 93.0%) + Startup .... 1.130 sec ( 0.1% of F) + Split-RI-J .... 880.234 sec ( 86.9% of F) + XC integration .... 169.374 sec ( 16.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 23.381 sec ( 13.8% of XC) + Density eval. .... 55.234 sec ( 32.6% of XC) + XC-Functional eval. .... 1.073 sec ( 0.6% of XC) + XC-Potential eval. .... 87.282 sec ( 51.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.111 sec ( 0.1%) +Total Energy calculation .... 0.272 sec ( 0.0%) +Population analysis .... 0.684 sec ( 0.1%) +Orbital Transformation .... 2.298 sec ( 0.2%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 11.232 sec ( 1.0%) +SOSCF solution .... 10.986 sec ( 1.0%) +Finished LeanSCF after 1089.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 624.7 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1278 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 6 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 6 nuclei) +Geometric perturbations ... NO ( 18 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.3595, 0.1164, -0.1579) +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 ... Nucleus-Orbit integrals done ( 5.1 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 2.8 sec) + +Property integrals calculated in 8.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 329.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -601.366626131906 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1278 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... NO +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... 0.359494 0.116394 -0.157859 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 54 perturbations) +Nucleus-orbit perturbations ... YES ( 9 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 21 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 9 +Total number of triplet perturbations ... 21 +Total number of SOC perturbations ... 0 + + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1278 +Dimension of the CPSCF-problem ... 53105 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 9 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.7447e-17 ( 0.9 sec 9/ 9 done) + +CP-SCF equations solved in 0.9 sec +Response densities calculated in 0.4 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1278 +Dimension of the CPSCF-problem ... 53105 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 21 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5503e-01 ( 67.7 sec 0/ 21 done) + ITERATION 1: ||err||_max = 6.1710e-02 ( 70.2 sec 0/ 21 done) + ITERATION 2: ||err||_max = 1.2992e-02 ( 70.7 sec 0/ 21 done) + ITERATION 3: ||err||_max = 1.1942e-03 ( 71.4 sec 12/ 21 done) + ITERATION 4: ||err||_max = 1.8020e-04 ( 31.2 sec 20/ 21 done) + ITERATION 5: ||err||_max = 1.7771e-05 ( 3.7 sec 21/ 21 done) + +CP-SCF equations solved in 315.0 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 817.1 MB + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1278 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... 0.359494 0.116394 -0.157859 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... YES ( 6 nuclei, 6 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -601.3666261319056048 Eh +Basis : AO + X Y Z +Electronic contribution: -3.404045956 -2.688325328 0.336738298 +Nuclear contribution : 2.069527950 2.846171248 -0.079125447 + ----------------------------------------- +Total Dipole Moment : -1.334518006 0.157845920 0.257612851 + ----------------------------------------- +Magnitude (a.u.) : 1.368290183 +Magnitude (Debye) : 3.477917250 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.056897 0.029458 0.019481 +Rotational constants in MHz : 1705.716645 883.138058 584.037836 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 1.311519 0.390047 0.000175 +x,y,z [Debye]: 3.333616 0.991421 0.000445 + + + +Dipole moment calculation done in 0.6 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 6 + ---- + Number of nuclear pairs to calculate DSO terms: 6 + Number of nuclear pairs to calculate PSO terms: 6 + Number of nuclear pairs to calculate FC terms: 6 + Number of nuclear pairs to calculate SD terms: 6 + Number of nuclear pairs to calculate SD/FC terms: 6 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 7.0 sec) + +Processing PSO nuclear pairs ... done ( 1.6 sec) +Processing SD/FC nuclear pairs ... done ( 2.3 sec) + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5878 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0508 -0.6963 0.0776 + 7.4770 2.3139 -0.8811 + 0.9232 0.5952 -2.3275 +Paramagnetic contribution to J (Hz): + 2.6464 1.6300 0.0277 + -6.9313 -1.9557 0.8565 + -0.8581 -0.6900 1.9496 +Fermi-contact contribution to J (Hz): + 1.1537 0.0000 0.0000 + 0.0000 1.1537 0.0000 + 0.0000 0.0000 1.1537 +Spin-dipolar contribution to J (Hz): + 0.0631 -0.2703 -0.0474 + 0.2539 0.0089 -0.0404 + 0.0071 0.0542 -0.0375 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0224 -0.3014 0.0539 + -0.3014 -0.5014 -0.0480 + 0.0539 -0.0480 0.4791 + +Total spin-spin coupling tensor J (Hz): + 0.8349 0.3619 0.1118 + 0.4982 1.0195 -0.1130 + 0.1261 -0.0885 1.2174 + + Diagonalized JT*J matrix: + + J[9,12](DSO) -4.196 -2.222 3.354 iso= -1.021 + J[9,12](PSO) 3.367 1.866 -2.592 iso= 0.880 + J[9,12](FC) 1.154 1.154 1.154 iso= 1.154 + J[9,12](SD) 0.052 -0.042 0.024 iso= 0.012 + J[9,12](SD/FC) 0.081 0.494 -0.575 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,12](Total) 0.457 1.249 1.366 iso= 1.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9027 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0063 -0.1335 -0.3701 + -2.6524 -1.8398 0.4935 + -0.6376 0.0397 -1.8591 +Paramagnetic contribution to J (Hz): + 0.0969 0.0744 0.3401 + 2.5987 1.7800 -0.4859 + 0.6083 -0.0311 1.8248 +Fermi-contact contribution to J (Hz): + 0.0063 0.0000 0.0000 + 0.0000 0.0063 0.0000 + 0.0000 0.0000 0.0063 +Spin-dipolar contribution to J (Hz): + 0.0185 0.0051 -0.0010 + 0.0020 0.0185 0.0006 + -0.0013 -0.0000 0.0100 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0625 0.0553 0.0305 + 0.0553 -0.0048 -0.0185 + 0.0305 -0.0185 0.0674 + +Total spin-spin coupling tensor J (Hz): + 0.0529 0.0014 -0.0005 + 0.0036 -0.0398 -0.0102 + -0.0000 -0.0099 0.0494 + + Diagonalized JT*J matrix: + + J[9,17](DSO) -1.971 -1.977 0.243 iso= -1.235 + J[9,17](PSO) 1.906 1.936 -0.141 iso= 1.234 + J[9,17](FC) 0.006 0.006 0.006 iso= 0.006 + J[9,17](SD) 0.019 0.010 0.018 iso= 0.016 + J[9,17](SD/FC) -0.000 0.075 -0.074 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,17](Total) -0.040 0.050 0.052 iso= 0.021 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8176 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9853 -3.2259 0.5086 + -9.1307 1.8410 -0.2047 + 7.1633 -6.0098 -5.2989 +Paramagnetic contribution to J (Hz): + 3.0555 1.9569 -0.3373 + 7.3368 -0.8933 -0.6614 + -6.5796 4.8543 4.8025 +Fermi-contact contribution to J (Hz): + -11.9199 0.0000 0.0000 + 0.0000 -11.9199 0.0000 + 0.0000 0.0000 -11.9199 +Spin-dipolar contribution to J (Hz): + 0.3934 -0.0242 -0.7567 + -0.5072 0.2596 0.1411 + -0.0031 -0.6479 0.5710 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4158 2.2499 2.2655 + 2.2499 0.9659 1.8044 + 2.2655 1.8044 -1.3812 + +Total spin-spin coupling tensor J (Hz): + -11.0406 0.9567 1.6800 + -0.0512 -9.7467 1.0794 + 2.8461 0.0009 -13.2265 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -6.082 7.781 -8.142 iso= -2.148 + J[14,15](PSO) 4.815 -5.321 7.470 iso= 2.322 + J[14,15](FC) -11.920 -11.920 -11.920 iso= -11.920 + J[14,15](SD) -0.190 0.547 0.868 iso= 0.408 + J[14,15](SD/FC) 4.370 -1.443 -2.926 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) -9.006 -10.357 -14.651 iso= -11.338 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8179 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.9914 -0.6937 -0.3973 + -6.8505 0.0928 3.7877 + -8.2285 7.4801 -0.5525 +Paramagnetic contribution to J (Hz): + 5.6871 -0.0158 0.0401 + 5.6361 0.3370 -2.2425 + 7.3572 -5.8249 0.9480 +Fermi-contact contribution to J (Hz): + -11.9579 0.0000 0.0000 + 0.0000 -11.9579 0.0000 + 0.0000 0.0000 -11.9579 +Spin-dipolar contribution to J (Hz): + 0.6444 0.0445 0.7505 + -0.5270 0.1541 -0.0162 + -0.1075 0.5904 0.4239 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.1303 1.9944 -2.0721 + 1.9944 1.7280 -2.1065 + -2.0721 -2.1065 -0.5971 + +Total spin-spin coupling tensor J (Hz): + -12.7481 1.3294 -1.6789 + 0.2530 -9.6460 -0.5774 + -3.0510 0.1392 -11.7356 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -6.079 7.773 -8.145 iso= -2.150 + J[14,16](PSO) 4.813 -5.314 7.474 iso= 2.324 + J[14,16](FC) -11.958 -11.958 -11.958 iso= -11.958 + J[14,16](SD) -0.191 0.545 0.869 iso= 0.407 + J[14,16](SD/FC) 4.377 -1.437 -2.939 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -9.038 -10.392 -14.700 iso= -11.377 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4515 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1811 0.6149 -0.0811 + 3.3566 -0.4679 -0.4279 + 0.2021 0.0560 -2.0602 +Paramagnetic contribution to J (Hz): + 1.1881 -0.5055 0.0800 + -3.2252 0.4948 0.4138 + -0.2011 -0.0661 1.9956 +Fermi-contact contribution to J (Hz): + 0.1984 0.0000 0.0000 + 0.0000 0.1984 0.0000 + 0.0000 0.0000 0.1984 +Spin-dipolar contribution to J (Hz): + 0.0092 -0.0126 0.0005 + 0.0039 0.0324 0.0005 + 0.0024 0.0035 0.0202 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0813 0.0010 0.0248 + 0.0010 0.0279 -0.0028 + 0.0248 -0.0028 0.0534 + +Total spin-spin coupling tensor J (Hz): + 0.1333 0.0978 0.0242 + 0.1363 0.2856 -0.0164 + 0.0283 -0.0095 0.2075 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -2.780 -2.030 1.101 iso= -1.236 + J[14,17](PSO) 2.684 1.966 -0.972 iso= 1.226 + J[14,17](FC) 0.198 0.198 0.198 iso= 0.198 + J[14,17](SD) 0.019 0.020 0.022 iso= 0.021 + J[14,17](SD/FC) -0.057 0.058 -0.001 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) 0.065 0.213 0.348 iso= 0.209 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7873 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.6873 -1.7617 3.0660 + 0.1941 -7.9664 3.7590 + 1.7239 -6.6749 7.8483 +Paramagnetic contribution to J (Hz): + 4.4621 1.7336 -2.2527 + -0.0936 7.3154 -3.7915 + -1.1827 6.0561 -5.3727 +Fermi-contact contribution to J (Hz): + -14.6372 0.0000 0.0000 + 0.0000 -14.6372 0.0000 + 0.0000 0.0000 -14.6372 +Spin-dipolar contribution to J (Hz): + -0.1805 -0.0356 0.1142 + 0.1163 0.9103 0.4705 + 0.1951 -0.4405 0.6570 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.9528 0.2717 -0.9101 + 0.2717 -2.6637 -0.1711 + -0.9101 -0.1711 -1.2885 + +Total spin-spin coupling tensor J (Hz): + -12.0901 0.2080 0.0174 + 0.4885 -17.0416 0.2669 + -0.1738 -1.2303 -12.7930 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -6.200 8.400 -8.006 iso= -1.935 + J[15,16](PSO) 4.875 -5.777 7.306 iso= 2.135 + J[15,16](FC) -14.637 -14.637 -14.637 iso= -14.637 + J[15,16](SD) -0.194 0.683 0.898 iso= 0.462 + J[15,16](SD/FC) 4.108 -1.431 -2.677 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) -12.048 -12.761 -17.115 iso= -13.975 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 9 H 12 H 14 H 15 H 16 H 17 H + 9 H 0.000 1.024 0.000 0.000 0.000 0.021 + 12 H 1.024 0.000 0.000 0.000 0.000 0.000 + 14 H 0.000 0.000 0.000 -11.338 -11.377 0.209 + 15 H 0.000 0.000 -11.338 0.000 -13.975 0.000 + 16 H 0.000 0.000 -11.377 -13.975 0.000 0.000 + 17 H 0.021 0.000 0.209 0.000 0.000 0.000 + +NMR spin-spin coupling calculation done in 10.9 sec + +Maximum memory used throughout the entire PROP-calculation: 334.0 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 ... 1470.868 sec (= 24.514 min) +Startup calculation ... 23.228 sec (= 0.387 min) 1.6 % +SCF iterations ... 1103.153 sec (= 18.386 min) 75.0 % +Property integrals ... 9.778 sec (= 0.163 min) 0.7 % +SCF Response ... 321.215 sec (= 5.354 min) 21.8 % +Property calculations ... 13.494 sec (= 0.225 min) 0.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 24 minutes 31 seconds 699 msec diff --git a/Kaffee/1-methylxanthine/output b/Kaffee/1-methylxanthine/output new file mode 100644 index 0000000..92ceaa0 --- /dev/null +++ b/Kaffee/1-methylxanthine/output @@ -0,0 +1,77 @@ +Reading the GBW file orca_nmr.gbw ... ... done. +Reading the input file orca.nmrspec ... ... done. +--------------------------------------------------------------------------- +NMR Spectrum simulated based on computed shieldings and coupling constants +--------------------------------------------------------------------------- + + NMR Shielding File: orca_nmr.property.txt + NMR Couplings File: orca_sscc.property.txt + Simulated spectrometer frequency : 80.00 MHz + Corresponding spectrometer fieldstrength : 1.88 Tesla + User-defined shielding reference value for nuclei of type 1 : 31.770000 ppm + User-defined shielding reference value for nuclei of type 6 : 188.100000 ppm + Lines coalesce below 1.0000 Hz difference + Printlevel : 0 NAtoms 18 + +Atom 0, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 2, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 6, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done. +Atom 8, diagonalizing spin Hamiltonian of size 3 ... ... done. +Atom 9, diagonalizing spin Hamiltonian of size 4 ... ... done. +Atom 10, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 11, diagonalizing spin Hamiltonian of size 6 ... ... done. +Atom 12, diagonalizing spin Hamiltonian of size 4 ... ... 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. + +----------------------------------------------------- + NMR Peaks for atom type 1, ref value 31.7700 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 9 7.94 1.00 + 9 7.93 1.00 + 12 9.45 1.00 + 12 9.44 1.00 + 14 4.05 9.00 + 17 7.91 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 6, ref value 188.1000 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 1 161.50 1.00 + 3 166.28 1.00 + 4 120.65 1.00 + 5 158.74 1.00 + 7 146.25 1.00 + 13 38.55 1.00 + +----------------------------------------------------- + NMR Peaks for atom type 7, ref value 113.4847 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 0 43.59 2.00 + 2 0.00 2.00 + 6 24.35 2.00 + 8 122.25 2.00 + +----------------------------------------------------- + NMR Peaks for atom type 8, ref value 5.1189 ppm : +----------------------------------------------------- +Atom shift[ppm] rel.intensity + 10 -0.00 5.00 + 11 67.16 5.00 + +----------------------------------------------------- +Total time ... 0.018 sec (= 0.000 min) +Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min) +------------------------------------------------------------------------------ +