From 76261677a557ee910c6c680b58d0c179cf863cad Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 11:41:28 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,4}" hochladen --- Butadien/p_{0,4}/orca.nmrspec | 11 + Butadien/p_{0,4}/orca_nmr.out | 2676 ++++++++++++++++ Butadien/p_{0,4}/orca_opt.out | 5372 ++++++++++++++++++++++++++++++++ Butadien/p_{0,4}/orca_sscc.inp | 9 + Butadien/p_{0,4}/orca_sscc.out | 3415 ++++++++++++++++++++ 5 files changed, 11483 insertions(+) create mode 100644 Butadien/p_{0,4}/orca.nmrspec create mode 100644 Butadien/p_{0,4}/orca_nmr.out create mode 100644 Butadien/p_{0,4}/orca_opt.out create mode 100644 Butadien/p_{0,4}/orca_sscc.inp create mode 100644 Butadien/p_{0,4}/orca_sscc.out diff --git a/Butadien/p_{0,4}/orca.nmrspec b/Butadien/p_{0,4}/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Butadien/p_{0,4}/orca.nmrspec @@ -0,0 +1,11 @@ +NMRShieldingFile = "orca_nmr" #property file for shieldings +NMRCouplingFile = "orca_sscc" #property file for couplings +NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) +PrintLevel = 0 #PrintLevel for debugging info +NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) +NMRREF[1] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Butadien/p_{0,4}/orca_nmr.out b/Butadien/p_{0,4}/orca_nmr.out new file mode 100644 index 0000000..d30d116 --- /dev/null +++ b/Butadien/p_{0,4}/orca_nmr.out @@ -0,0 +1,2676 @@ + + ***************** + * 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 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + 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 SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:36:14 2026 + * Host name: algochem-pc1 + * Process ID: 23292 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,4} + *********************************** + + + +*************************************** +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> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.999173 -0.917502 0.853330 + C 2.797630 -0.685809 0.267552 + C 1.595488 -0.309679 0.975636 + C 0.385357 -0.077152 0.376722 + C -0.805779 0.297311 1.092264 + C -2.046554 0.545728 0.557559 + C -2.415398 0.482757 -0.840474 + C -3.662107 0.742336 -1.307991 + H 4.883391 -1.201784 0.263904 + H 4.128186 -0.827734 1.944584 + H 2.708997 -0.786151 -0.829814 + H 1.671297 -0.205824 2.073947 + H 0.325283 -0.184747 -0.720572 + H -0.697611 0.391827 2.186932 + H -2.855672 0.823832 1.255097 + H -1.630573 0.206541 -1.565785 + H -3.900316 0.683428 -2.380417 + H -4.480796 1.022622 -0.624517 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.557342 -1.733828 1.612560 + 1 C 6.0000 0 12.011 5.286755 -1.295991 0.505600 + 2 C 6.0000 0 12.011 3.015035 -0.585208 1.843685 + 3 C 6.0000 0 12.011 0.728219 -0.145796 0.711901 + 4 C 6.0000 0 12.011 -1.522702 0.561836 2.064080 + 5 C 6.0000 0 12.011 -3.867427 1.031276 1.053634 + 6 C 6.0000 0 12.011 -4.564441 0.912279 -1.588266 + 7 C 6.0000 0 12.011 -6.920379 1.402812 -2.471745 + 8 H 1.0000 0 1.008 9.228272 -2.271043 0.498706 + 9 H 1.0000 0 1.008 7.801141 -1.564191 3.674731 + 10 H 1.0000 0 1.008 5.119262 -1.485610 -1.568121 + 11 H 1.0000 0 1.008 3.158294 -0.388951 3.919192 + 12 H 1.0000 0 1.008 0.614696 -0.349121 -1.361684 + 13 H 1.0000 0 1.008 -1.318294 0.740446 4.132703 + 14 H 1.0000 0 1.008 -5.396438 1.556817 2.371790 + 15 H 1.0000 0 1.008 -3.081336 0.390306 -2.958905 + 16 H 1.0000 0 1.008 -7.370529 1.291492 -4.498336 + 17 H 1.0000 0 1.008 -8.467477 1.932476 -1.180166 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.356658797333 0.00000000 0.00000000 + C 2 1 0 1.444992081681 124.72839016 0.00000000 + C 3 2 1 1.370103580860 124.38642381 179.99139360 + C 4 3 2 1.439106619618 123.90823427 180.01036268 + C 5 4 3 1.373733250504 126.94897564 179.94222742 + C 6 5 4 1.447241345549 126.75004851 0.00000000 + C 7 6 5 1.356553254838 123.97389601 180.11171589 + H 1 2 3 1.100036697808 121.64671618 180.00151414 + H 1 2 3 1.102514372019 121.13808848 0.00000000 + H 2 1 3 1.105502810313 118.95406019 179.99289570 + H 3 2 1 1.105811881934 117.00803413 0.00000000 + H 4 3 2 1.104191872791 117.76947785 0.00000000 + H 5 4 3 1.104052363207 115.73250257 359.95309959 + H 6 5 4 1.103889955650 117.49247153 180.01893082 + H 7 6 5 1.103776066964 117.67454321 0.09345965 + H 8 7 6 1.100141448006 121.64808966 179.96629263 + H 8 7 6 1.102700607233 121.15457967 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.563713584135 0.00000000 0.00000000 + C 2 1 0 2.730639300061 124.72839016 0.00000000 + C 3 2 1 2.589120542931 124.38642381 179.99139360 + C 4 3 2 2.719517388592 123.90823427 180.01036268 + C 5 4 3 2.595979624513 126.94897564 179.94222742 + C 6 5 4 2.734889792775 126.75004851 0.00000000 + C 7 6 5 2.563514137723 123.97389601 180.11171589 + H 1 2 3 2.078768096120 121.64671618 180.00151414 + H 1 2 3 2.083450221829 121.13808848 0.00000000 + H 2 1 3 2.089097551771 118.95406019 179.99289570 + H 3 2 1 2.089681612492 117.00803413 0.00000000 + H 4 3 2 2.086620238876 117.76947785 0.00000000 + H 5 4 3 2.086356603971 115.73250257 359.95309959 + H 6 5 4 2.086049698164 117.49247153 180.01893082 + H 7 6 5 2.085834479738 117.67454321 0.09345965 + H 8 7 6 2.078966045307 121.64808966 179.96629263 + H 8 7 6 2.083802155380 121.15457967 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + 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 ... 906 +Number of shells ... 270 +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 ... 3978 + # of shells in Aux-J ... 930 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 3978 + # of shells in Aux-JK ... 930 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 3978 + # of shells in Aux-C ... 930 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 270 + => 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 ... 36585 +Shell pairs after pre-screening ... 26966 +Total number of primitive shell pairs ... 91447 +Primitive shell pairs kept ... 49792 + la=0 lb=0: 2752 shell pairs + la=1 lb=0: 6562 shell pairs + la=1 lb=1: 3810 shell pairs + la=2 lb=0: 3258 shell pairs + la=2 lb=1: 3752 shell pairs + la=2 lb=2: 946 shell pairs + la=3 lb=0: 1570 shell pairs + la=3 lb=1: 1742 shell pairs + la=3 lb=2: 857 shell pairs + la=3 lb=3: 209 shell pairs + la=4 lb=0: 494 shell pairs + la=4 lb=1: 570 shell pairs + la=4 lb=2: 286 shell pairs + la=4 lb=3: 132 shell pairs + la=4 lb=4: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 906 fit in memory +:Max Core in MB = 4096.00 + MB in use = 41.83 + MB left = 4054.17 + MB needed = 12.54 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.4 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.558387573460 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.025e-05 +Time for diagonalization ... 0.096 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.044 sec +Total time needed ... 0.144 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 ... 84828 +Total number of batches ... 1336 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4713 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 2.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 74.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + 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 .... 3978 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 58 + Basis Dimension Dim .... 906 + Nuclear Repulsion ENuc .... 299.5583875735 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 ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 57.998641836 + EX = -43.727810412 + EC = -1.855751838 + EX+EC = -45.583562251 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.5 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.1 sec +Maximum memory used throughout the entire GUESS-calculation: 70.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + 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 -310.7987914907133700 0.00e+00 8.88e-04 1.94e-02 1.52e-01 0.700 2.3 +Warning: op=0 Small HOMO/LUMO gap ( 0.089) - skipping pre-diagonalization + Will do a full diagonalization + 2 -310.8902296624597739 -9.14e-02 6.77e-04 1.10e-02 7.80e-02 0.700 2.4 + ***Turning on AO-DIIS*** + 3 -310.9275356140535678 -3.73e-02 3.90e-04 1.00e-02 2.73e-02 0.700 2.1 + 4 -310.9484387606913742 -2.09e-02 8.59e-04 2.83e-02 1.42e-02 0.000 2.1 + 5 -310.9940239782989693 -4.56e-02 9.89e-05 1.75e-03 5.35e-03 0.000 2.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -310.9943636793615269 -3.40e-04 4.31e-05 9.35e-04 1.87e-03 2.5 + *** Restarting incremental Fock matrix formation *** + 7 -310.9943933096254796 -2.96e-05 4.14e-05 7.13e-04 3.07e-04 2.4 + 8 -310.9943857486994148 7.56e-06 1.52e-05 4.98e-04 8.87e-04 2.0 + 9 -310.9943981334796490 -1.24e-05 1.15e-05 2.39e-04 1.66e-04 2.0 + 10 -310.9943972227824815 9.11e-07 4.20e-06 1.19e-04 2.17e-04 1.8 + 11 -310.9943986494336059 -1.43e-06 3.79e-06 7.71e-05 3.92e-05 1.8 + 12 -310.9943986222722287 2.72e-08 1.68e-06 5.12e-05 7.69e-05 1.8 + 13 -310.9943987154562137 -9.32e-08 1.81e-06 4.54e-05 2.91e-05 1.7 + 14 -310.9943986356672667 7.98e-08 1.07e-06 3.14e-05 3.93e-05 1.7 + 15 -310.9943987603451205 -1.25e-07 6.18e-07 1.25e-05 3.24e-06 1.7 + 16 -310.9943987835927146 -2.32e-08 7.06e-07 1.86e-05 4.37e-06 1.6 + 17 -310.9943986874222901 9.62e-08 1.35e-06 3.86e-05 1.19e-06 1.5 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.99439870022218 Eh -8462.58782 eV + +Components: +Nuclear Repulsion : 299.55838757346032 Eh 8151.39813 eV +Electronic Energy : -610.55278627368261 Eh -16613.98595 eV +One Electron Energy: -1010.00030503858034 Eh -27483.50553 eV +Two Electron Energy: 399.44751876489778 Eh 10869.51958 eV + +Virial components: +Potential Energy : -620.19547472199315 Eh -16876.37685 eV +Kinetic Energy : 309.20107602177092 Eh 8413.78903 eV +Virial Ratio : 2.00579985911280 + +DFT components: +N(Alpha) : 29.000032608635 electrons +N(Beta) : 29.000032608635 electrons +N(Total) : 58.000065217269 electrons +E(X) : -45.217299879813 Eh +E(C) : -1.865731643016 Eh +E(XC) : -47.083031522829 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.6170e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8626e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.3463e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8739e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1948e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.8698e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -10.003095 -272.1981 + 1 2.0000 -10.002885 -272.1923 + 2 2.0000 -10.002626 -272.1853 + 3 2.0000 -10.002553 -272.1833 + 4 2.0000 -10.002348 -272.1777 + 5 2.0000 -10.001471 -272.1539 + 6 2.0000 -9.995675 -271.9961 + 7 2.0000 -9.995169 -271.9824 + 8 2.0000 -0.768575 -20.9140 + 9 2.0000 -0.743227 -20.2242 + 10 2.0000 -0.704998 -19.1840 + 11 2.0000 -0.659078 -17.9344 + 12 2.0000 -0.583215 -15.8701 + 13 2.0000 -0.543098 -14.7784 + 14 2.0000 -0.514007 -13.9869 + 15 2.0000 -0.490740 -13.3537 + 16 2.0000 -0.446289 -12.1441 + 17 2.0000 -0.429645 -11.6912 + 18 2.0000 -0.405383 -11.0310 + 19 2.0000 -0.384473 -10.4620 + 20 2.0000 -0.361171 -9.8280 + 21 2.0000 -0.349771 -9.5178 + 22 2.0000 -0.339875 -9.2485 + 23 2.0000 -0.322161 -8.7665 + 24 2.0000 -0.319467 -8.6931 + 25 2.0000 -0.304842 -8.2952 + 26 2.0000 -0.289425 -7.8757 + 27 2.0000 -0.243320 -6.6211 + 28 2.0000 -0.186168 -5.0659 + 29 0.0000 -0.094032 -2.5588 + 30 0.0000 -0.035559 -0.9676 + 31 0.0000 -0.001880 -0.0512 + 32 0.0000 0.006824 0.1857 + 33 0.0000 0.008832 0.2403 + 34 0.0000 0.011069 0.3012 + 35 0.0000 0.023672 0.6442 + 36 0.0000 0.025211 0.6860 + 37 0.0000 0.042935 1.1683 + 38 0.0000 0.049639 1.3507 + 39 0.0000 0.051016 1.3882 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.256385 + 1 C : -0.046713 + 2 C : -0.089701 + 3 C : -0.074982 + 4 C : -0.072320 + 5 C : -0.089229 + 6 C : -0.058356 + 7 C : -0.249333 + 8 H : 0.118506 + 9 H : 0.102203 + 10 H : 0.091203 + 11 H : 0.079704 + 12 H : 0.061116 + 13 H : 0.088909 + 14 H : 0.091667 + 15 H : 0.086791 + 16 H : 0.112547 + 17 H : 0.104374 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.251339 s : 3.251339 + pz : 1.008351 p : 2.937924 + px : 0.965504 + py : 0.964069 + dz2 : 0.016970 d : 0.061209 + dxz : 0.018400 + dyz : 0.003480 + dx2y2 : 0.010044 + dxy : 0.012316 + f0 : 0.000681 f : 0.005462 + f+1 : 0.001169 + f-1 : 0.000118 + f+2 : 0.000945 + f-2 : 0.000610 + f+3 : 0.000922 + f-3 : 0.001016 + g0 : 0.000092 g : 0.000451 + g+1 : 0.000070 + g-1 : 0.000012 + g+2 : 0.000042 + g-2 : 0.000011 + g+3 : 0.000068 + g-3 : 0.000076 + g+4 : 0.000041 + g-4 : 0.000041 + + 1 C s : 3.176880 s : 3.176880 + pz : 0.967257 p : 2.776551 + px : 0.876427 + py : 0.932868 + dz2 : 0.019936 d : 0.084424 + dxz : 0.016896 + dyz : 0.005781 + dx2y2 : 0.015499 + dxy : 0.026311 + f0 : 0.000848 f : 0.008259 + f+1 : 0.002265 + f-1 : 0.000212 + f+2 : 0.001326 + f-2 : 0.000913 + f+3 : 0.001319 + f-3 : 0.001376 + g0 : 0.000110 g : 0.000598 + g+1 : 0.000087 + g-1 : 0.000017 + g+2 : 0.000060 + g-2 : 0.000018 + g+3 : 0.000099 + g-3 : 0.000105 + g+4 : 0.000053 + g-4 : 0.000049 + + 2 C s : 3.216258 s : 3.216258 + pz : 0.958416 p : 2.779602 + px : 0.888022 + py : 0.933163 + dz2 : 0.019968 d : 0.085239 + dxz : 0.016830 + dyz : 0.005583 + dx2y2 : 0.016543 + dxy : 0.026315 + f0 : 0.000831 f : 0.008031 + f+1 : 0.002116 + f-1 : 0.000206 + f+2 : 0.001307 + f-2 : 0.000845 + f+3 : 0.001350 + f-3 : 0.001377 + g0 : 0.000106 g : 0.000571 + g+1 : 0.000084 + g-1 : 0.000016 + g+2 : 0.000056 + g-2 : 0.000017 + g+3 : 0.000095 + g-3 : 0.000099 + g+4 : 0.000050 + g-4 : 0.000046 + + 3 C s : 3.228858 s : 3.228858 + pz : 0.947607 p : 2.750862 + px : 0.867278 + py : 0.935977 + dz2 : 0.019147 d : 0.086527 + dxz : 0.017350 + dyz : 0.005637 + dx2y2 : 0.017826 + dxy : 0.026567 + f0 : 0.000834 f : 0.008159 + f+1 : 0.002156 + f-1 : 0.000212 + f+2 : 0.001340 + f-2 : 0.000898 + f+3 : 0.001341 + f-3 : 0.001379 + g0 : 0.000106 g : 0.000576 + g+1 : 0.000084 + g-1 : 0.000017 + g+2 : 0.000057 + g-2 : 0.000018 + g+3 : 0.000096 + g-3 : 0.000101 + g+4 : 0.000051 + g-4 : 0.000046 + + 4 C s : 3.218372 s : 3.218372 + pz : 0.985276 p : 2.759958 + px : 0.836253 + py : 0.938429 + dz2 : 0.023498 d : 0.085241 + dxz : 0.016358 + dyz : 0.005468 + dx2y2 : 0.014404 + dxy : 0.025513 + f0 : 0.000908 f : 0.008174 + f+1 : 0.001980 + f-1 : 0.000195 + f+2 : 0.001404 + f-2 : 0.000896 + f+3 : 0.001375 + f-3 : 0.001416 + g0 : 0.000106 g : 0.000574 + g+1 : 0.000087 + g-1 : 0.000016 + g+2 : 0.000056 + g-2 : 0.000019 + g+3 : 0.000093 + g-3 : 0.000096 + g+4 : 0.000053 + g-4 : 0.000048 + + 5 C s : 3.225715 s : 3.225715 + pz : 0.899119 p : 2.770683 + px : 0.923558 + py : 0.948006 + dz2 : 0.012354 d : 0.084257 + dxz : 0.027766 + dyz : 0.017187 + dx2y2 : 0.010234 + dxy : 0.016715 + f0 : 0.001343 f : 0.008009 + f+1 : 0.001969 + f-1 : 0.000913 + f+2 : 0.001141 + f-2 : 0.000737 + f+3 : 0.000896 + f-3 : 0.001011 + g0 : 0.000116 g : 0.000565 + g+1 : 0.000112 + g-1 : 0.000050 + g+2 : 0.000056 + g-2 : 0.000031 + g+3 : 0.000053 + g-3 : 0.000062 + g+4 : 0.000043 + g-4 : 0.000041 + + 6 C s : 3.202637 s : 3.202637 + pz : 0.928982 p : 2.763646 + px : 0.899139 + py : 0.935526 + dz2 : 0.011130 d : 0.083256 + dxz : 0.026177 + dyz : 0.017774 + dx2y2 : 0.011042 + dxy : 0.017133 + f0 : 0.001396 f : 0.008222 + f+1 : 0.002074 + f-1 : 0.000953 + f+2 : 0.001178 + f-2 : 0.000703 + f+3 : 0.000886 + f-3 : 0.001032 + g0 : 0.000118 g : 0.000595 + g+1 : 0.000115 + g-1 : 0.000051 + g+2 : 0.000062 + g-2 : 0.000036 + g+3 : 0.000051 + g-3 : 0.000059 + g+4 : 0.000054 + g-4 : 0.000049 + + 7 C s : 3.248154 s : 3.248154 + pz : 1.037745 p : 2.934991 + px : 0.939555 + py : 0.957691 + dz2 : 0.016154 d : 0.060279 + dxz : 0.020447 + dyz : 0.003565 + dx2y2 : 0.008320 + dxy : 0.011793 + f0 : 0.000749 f : 0.005456 + f+1 : 0.001019 + f-1 : 0.000119 + f+2 : 0.001046 + f-2 : 0.000568 + f+3 : 0.000926 + f-3 : 0.001030 + g0 : 0.000080 g : 0.000452 + g+1 : 0.000079 + g-1 : 0.000009 + g+2 : 0.000048 + g-2 : 0.000016 + g+3 : 0.000057 + g-3 : 0.000063 + g+4 : 0.000052 + g-4 : 0.000048 + + 8 H s : 0.832042 s : 0.832042 + pz : 0.011429 p : 0.044867 + px : 0.015217 + py : 0.018220 + dz2 : 0.000857 d : 0.004498 + dxz : 0.001161 + dyz : 0.000391 + dx2y2 : 0.001057 + dxy : 0.001033 + f0 : 0.000015 f : 0.000087 + f+1 : 0.000001 + f-1 : 0.000000 + f+2 : 0.000032 + f-2 : 0.000016 + f+3 : 0.000008 + f-3 : 0.000014 + + 9 H s : 0.847368 s : 0.847368 + pz : 0.017047 p : 0.045751 + px : 0.011295 + py : 0.017409 + dz2 : 0.001671 d : 0.004591 + dxz : 0.001463 + dyz : 0.001291 + dx2y2 : 0.000090 + dxy : 0.000076 + f0 : 0.000078 f : 0.000087 + f+1 : 0.000004 + f-1 : 0.000004 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 10 H s : 0.856924 s : 0.856924 + pz : 0.019349 p : 0.046507 + px : 0.010604 + py : 0.016555 + dz2 : 0.002072 d : 0.005286 + dxz : 0.001618 + dyz : 0.001341 + dx2y2 : 0.000135 + dxy : 0.000120 + f0 : 0.000079 f : 0.000080 + f+1 : -0.000003 + f-1 : 0.000003 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 11 H s : 0.867292 s : 0.867292 + pz : 0.019751 p : 0.047415 + px : 0.010806 + py : 0.016859 + dz2 : 0.002183 d : 0.005506 + dxz : 0.001669 + dyz : 0.001385 + dx2y2 : 0.000140 + dxy : 0.000128 + f0 : 0.000080 f : 0.000082 + f+1 : -0.000003 + f-1 : 0.000004 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 12 H s : 0.883693 s : 0.883693 + pz : 0.019734 p : 0.049555 + px : 0.012623 + py : 0.017198 + dz2 : 0.002235 d : 0.005553 + dxz : 0.001661 + dyz : 0.001371 + dx2y2 : 0.000164 + dxy : 0.000121 + f0 : 0.000081 f : 0.000083 + f+1 : -0.000004 + f-1 : 0.000005 + f+2 : 0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.856559 s : 0.856559 + pz : 0.020231 p : 0.049104 + px : 0.011434 + py : 0.017439 + dz2 : 0.002104 d : 0.005346 + dxz : 0.001593 + dyz : 0.001371 + dx2y2 : 0.000147 + dxy : 0.000131 + f0 : 0.000079 f : 0.000083 + f+1 : -0.000001 + f-1 : 0.000003 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.853926 s : 0.853926 + pz : 0.014727 p : 0.048955 + px : 0.016119 + py : 0.018109 + dz2 : 0.001315 d : 0.005370 + dxz : 0.001536 + dyz : 0.000681 + dx2y2 : 0.000927 + dxy : 0.000910 + f0 : 0.000007 f : 0.000083 + f+1 : 0.000015 + f-1 : 0.000002 + f+2 : 0.000029 + f-2 : 0.000017 + f+3 : 0.000003 + f-3 : 0.000008 + + 15 H s : 0.859173 s : 0.859173 + pz : 0.014325 p : 0.048581 + px : 0.016885 + py : 0.017371 + dz2 : 0.001393 d : 0.005374 + dxz : 0.001561 + dyz : 0.000700 + dx2y2 : 0.000888 + dxy : 0.000832 + f0 : 0.000004 f : 0.000081 + f+1 : 0.000021 + f-1 : 0.000003 + f+2 : 0.000027 + f-2 : 0.000017 + f+3 : 0.000003 + f-3 : 0.000007 + + 16 H s : 0.837705 s : 0.837705 + pz : 0.015542 p : 0.045151 + px : 0.011821 + py : 0.017788 + dz2 : 0.001633 d : 0.004510 + dxz : 0.001403 + dyz : 0.001225 + dx2y2 : 0.000130 + dxy : 0.000120 + f0 : 0.000065 f : 0.000087 + f+1 : 0.000019 + f-1 : 0.000002 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.845194 s : 0.845194 + pz : 0.013211 p : 0.045739 + px : 0.014931 + py : 0.017596 + dz2 : 0.001023 d : 0.004607 + dxz : 0.001184 + dyz : 0.000514 + dx2y2 : 0.000960 + dxy : 0.000926 + f0 : 0.000008 f : 0.000087 + f+1 : 0.000014 + f-1 : 0.000002 + f+2 : 0.000030 + f-2 : 0.000018 + f+3 : 0.000005 + f-3 : 0.000010 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.240134 + 1 C : 0.031699 + 2 C : 0.070239 + 3 C : 0.066647 + 4 C : 0.064354 + 5 C : 0.066920 + 6 C : 0.034102 + 7 C : 0.242908 + 8 H : -0.100082 + 9 H : -0.097327 + 10 H : -0.070604 + 11 H : -0.066715 + 12 H : -0.073031 + 13 H : -0.067292 + 14 H : -0.069405 + 15 H : -0.076750 + 16 H : -0.099659 + 17 H : -0.096135 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.576800 s : 2.576800 + pz : 0.986142 p : 2.781218 + px : 1.003789 + py : 0.791287 + dz2 : 0.111047 d : 0.362891 + dxz : 0.125750 + dyz : 0.014581 + dx2y2 : 0.061080 + dxy : 0.050434 + f0 : 0.006562 f : 0.036668 + f+1 : 0.009848 + f-1 : 0.001006 + f+2 : 0.006420 + f-2 : 0.004166 + f+3 : 0.004154 + f-3 : 0.004513 + g0 : 0.000445 g : 0.002290 + g+1 : 0.000155 + g-1 : 0.000061 + g+2 : 0.000293 + g-2 : 0.000091 + g+3 : 0.000313 + g-3 : 0.000326 + g+4 : 0.000292 + g-4 : 0.000313 + + 1 C s : 2.565605 s : 2.565605 + pz : 0.975462 p : 2.776515 + px : 1.008759 + py : 0.792295 + dz2 : 0.163929 d : 0.569056 + dxz : 0.157373 + dyz : 0.027460 + dx2y2 : 0.106358 + dxy : 0.113936 + f0 : 0.007491 f : 0.054201 + f+1 : 0.017079 + f-1 : 0.001621 + f+2 : 0.008018 + f-2 : 0.007175 + f+3 : 0.006524 + f-3 : 0.006294 + g0 : 0.000513 g : 0.002923 + g+1 : 0.000221 + g-1 : 0.000063 + g+2 : 0.000402 + g-2 : 0.000129 + g+3 : 0.000412 + g-3 : 0.000379 + g+4 : 0.000435 + g-4 : 0.000369 + + 2 C s : 2.559242 s : 2.559242 + pz : 0.971035 p : 2.757471 + px : 1.000380 + py : 0.786056 + dz2 : 0.161693 d : 0.555902 + dxz : 0.153161 + dyz : 0.027518 + dx2y2 : 0.104009 + dxy : 0.109521 + f0 : 0.007512 f : 0.054259 + f+1 : 0.017265 + f-1 : 0.001652 + f+2 : 0.007760 + f-2 : 0.006802 + f+3 : 0.006751 + f-3 : 0.006517 + g0 : 0.000515 g : 0.002887 + g+1 : 0.000223 + g-1 : 0.000073 + g+2 : 0.000396 + g-2 : 0.000125 + g+3 : 0.000400 + g-3 : 0.000370 + g+4 : 0.000424 + g-4 : 0.000362 + + 3 C s : 2.555102 s : 2.555102 + pz : 0.974323 p : 2.764627 + px : 1.001206 + py : 0.789098 + dz2 : 0.161945 d : 0.555839 + dxz : 0.153843 + dyz : 0.028360 + dx2y2 : 0.103125 + dxy : 0.108567 + f0 : 0.007631 f : 0.054879 + f+1 : 0.017330 + f-1 : 0.001702 + f+2 : 0.007909 + f-2 : 0.007166 + f+3 : 0.006685 + f-3 : 0.006454 + g0 : 0.000526 g : 0.002906 + g+1 : 0.000221 + g-1 : 0.000078 + g+2 : 0.000393 + g-2 : 0.000128 + g+3 : 0.000404 + g-3 : 0.000371 + g+4 : 0.000425 + g-4 : 0.000360 + + 4 C s : 2.557552 s : 2.557552 + pz : 0.971434 p : 2.766275 + px : 1.002620 + py : 0.792222 + dz2 : 0.155953 d : 0.555319 + dxz : 0.150435 + dyz : 0.027232 + dx2y2 : 0.107889 + dxy : 0.113810 + f0 : 0.007857 f : 0.053575 + f+1 : 0.015750 + f-1 : 0.001709 + f+2 : 0.008124 + f-2 : 0.006923 + f+3 : 0.006687 + f-3 : 0.006525 + g0 : 0.000506 g : 0.002925 + g+1 : 0.000212 + g-1 : 0.000062 + g+2 : 0.000397 + g-2 : 0.000133 + g+3 : 0.000422 + g-3 : 0.000378 + g+4 : 0.000439 + g-4 : 0.000375 + + 5 C s : 2.559823 s : 2.559823 + pz : 0.976115 p : 2.766321 + px : 0.998227 + py : 0.791979 + dz2 : 0.132363 d : 0.551083 + dxz : 0.209217 + dyz : 0.076303 + dx2y2 : 0.065656 + dxy : 0.067544 + f0 : 0.009007 f : 0.052965 + f+1 : 0.016448 + f-1 : 0.006288 + f+2 : 0.007771 + f-2 : 0.004723 + f+3 : 0.004166 + f-3 : 0.004562 + g0 : 0.000499 g : 0.002887 + g+1 : 0.000370 + g-1 : 0.000221 + g+2 : 0.000395 + g-2 : 0.000203 + g+3 : 0.000288 + g-3 : 0.000337 + g+4 : 0.000283 + g-4 : 0.000292 + + 6 C s : 2.563491 s : 2.563491 + pz : 0.977019 p : 2.779106 + px : 1.009384 + py : 0.792703 + dz2 : 0.135577 d : 0.565980 + dxz : 0.214588 + dyz : 0.077807 + dx2y2 : 0.068773 + dxy : 0.069235 + f0 : 0.009629 f : 0.054413 + f+1 : 0.016411 + f-1 : 0.006739 + f+2 : 0.007986 + f-2 : 0.004605 + f+3 : 0.004292 + f-3 : 0.004750 + g0 : 0.000502 g : 0.002909 + g+1 : 0.000349 + g-1 : 0.000229 + g+2 : 0.000384 + g-2 : 0.000207 + g+3 : 0.000283 + g-3 : 0.000332 + g+4 : 0.000314 + g-4 : 0.000310 + + 7 C s : 2.576463 s : 2.576463 + pz : 0.989403 p : 2.776718 + px : 0.998892 + py : 0.788423 + dz2 : 0.093984 d : 0.364823 + dxz : 0.142702 + dyz : 0.014562 + dx2y2 : 0.061319 + dxy : 0.052257 + f0 : 0.006283 f : 0.036795 + f+1 : 0.009589 + f-1 : 0.001387 + f+2 : 0.006930 + f-2 : 0.003740 + f+3 : 0.004194 + f-3 : 0.004673 + g0 : 0.000396 g : 0.002294 + g+1 : 0.000185 + g-1 : 0.000033 + g+2 : 0.000307 + g-2 : 0.000119 + g+3 : 0.000313 + g-3 : 0.000326 + g+4 : 0.000306 + g-4 : 0.000310 + + 8 H s : 0.793713 s : 0.793713 + pz : 0.077740 p : 0.242976 + px : 0.093576 + py : 0.071659 + dz2 : 0.013523 d : 0.061752 + dxz : 0.015501 + dyz : 0.005994 + dx2y2 : 0.013169 + dxy : 0.013565 + f0 : 0.000138 f : 0.001641 + f+1 : 0.000432 + f-1 : 0.000049 + f+2 : 0.000280 + f-2 : 0.000263 + f+3 : 0.000247 + f-3 : 0.000231 + + 9 H s : 0.791461 s : 0.791461 + pz : 0.121319 p : 0.242419 + px : 0.055281 + py : 0.065819 + dz2 : 0.020814 d : 0.061819 + dxz : 0.021450 + dyz : 0.018523 + dx2y2 : 0.000462 + dxy : 0.000570 + f0 : 0.000516 f : 0.001629 + f+1 : 0.000546 + f-1 : 0.000493 + f+2 : 0.000028 + f-2 : 0.000044 + f+3 : 0.000000 + f-3 : 0.000001 + + 10 H s : 0.774145 s : 0.774145 + pz : 0.121859 p : 0.231761 + px : 0.050938 + py : 0.058964 + dz2 : 0.022078 d : 0.063037 + dxz : 0.021706 + dyz : 0.018174 + dx2y2 : 0.000514 + dxy : 0.000565 + f0 : 0.000546 f : 0.001661 + f+1 : 0.000569 + f-1 : 0.000490 + f+2 : 0.000022 + f-2 : 0.000033 + f+3 : 0.000001 + f-3 : 0.000000 + + 11 H s : 0.770044 s : 0.770044 + pz : 0.122210 p : 0.231599 + px : 0.049724 + py : 0.059665 + dz2 : 0.022209 d : 0.063397 + dxz : 0.021745 + dyz : 0.018484 + dx2y2 : 0.000462 + dxy : 0.000496 + f0 : 0.000545 f : 0.001675 + f+1 : 0.000573 + f-1 : 0.000503 + f+2 : 0.000022 + f-2 : 0.000030 + f+3 : 0.000001 + f-3 : 0.000000 + + 12 H s : 0.766471 s : 0.766471 + pz : 0.123451 p : 0.241088 + px : 0.056709 + py : 0.060927 + dz2 : 0.022194 d : 0.063790 + dxz : 0.021947 + dyz : 0.018616 + dx2y2 : 0.000553 + dxy : 0.000481 + f0 : 0.000542 f : 0.001683 + f+1 : 0.000581 + f-1 : 0.000509 + f+2 : 0.000021 + f-2 : 0.000028 + f+3 : 0.000001 + f-3 : 0.000001 + + 13 H s : 0.767981 s : 0.767981 + pz : 0.120738 p : 0.233832 + px : 0.051159 + py : 0.061934 + dz2 : 0.022276 d : 0.063790 + dxz : 0.021704 + dyz : 0.018592 + dx2y2 : 0.000591 + dxy : 0.000627 + f0 : 0.000552 f : 0.001690 + f+1 : 0.000569 + f-1 : 0.000505 + f+2 : 0.000027 + f-2 : 0.000035 + f+3 : 0.000001 + f-3 : 0.000001 + + 14 H s : 0.769708 s : 0.769708 + pz : 0.078899 p : 0.234186 + px : 0.088665 + py : 0.066622 + dz2 : 0.016192 d : 0.063817 + dxz : 0.016257 + dyz : 0.008098 + dx2y2 : 0.011618 + dxy : 0.011652 + f0 : 0.000196 f : 0.001694 + f+1 : 0.000457 + f-1 : 0.000081 + f+2 : 0.000309 + f-2 : 0.000310 + f+3 : 0.000178 + f-3 : 0.000163 + + 15 H s : 0.771276 s : 0.771276 + pz : 0.082128 p : 0.240451 + px : 0.094375 + py : 0.063948 + dz2 : 0.016830 d : 0.063352 + dxz : 0.016012 + dyz : 0.008439 + dx2y2 : 0.011170 + dxy : 0.010901 + f0 : 0.000218 f : 0.001671 + f+1 : 0.000447 + f-1 : 0.000090 + f+2 : 0.000304 + f-2 : 0.000304 + f+3 : 0.000160 + f-3 : 0.000148 + + 16 H s : 0.793779 s : 0.793779 + pz : 0.118282 p : 0.242558 + px : 0.056918 + py : 0.067358 + dz2 : 0.020688 d : 0.061683 + dxz : 0.020784 + dyz : 0.017883 + dx2y2 : 0.001092 + dxy : 0.001237 + f0 : 0.000517 f : 0.001639 + f+1 : 0.000514 + f-1 : 0.000452 + f+2 : 0.000066 + f-2 : 0.000087 + f+3 : 0.000001 + f-3 : 0.000003 + + 17 H s : 0.790817 s : 0.790817 + pz : 0.085132 p : 0.241925 + px : 0.088000 + py : 0.068794 + dz2 : 0.015547 d : 0.061766 + dxz : 0.015075 + dyz : 0.007677 + dx2y2 : 0.011726 + dxy : 0.011742 + f0 : 0.000186 f : 0.001627 + f+1 : 0.000418 + f-1 : 0.000065 + f+2 : 0.000297 + f-2 : 0.000294 + f+3 : 0.000191 + f-3 : 0.000175 + + + + ***************************** + * 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 C 6.2564 6.0000 -0.2564 3.8836 3.8836 0.0000 + 1 C 6.0467 6.0000 -0.0467 3.8335 3.8335 0.0000 + 2 C 6.0897 6.0000 -0.0897 3.8583 3.8583 0.0000 + 3 C 6.0750 6.0000 -0.0750 3.8377 3.8377 0.0000 + 4 C 6.0723 6.0000 -0.0723 3.8105 3.8105 0.0000 + 5 C 6.0892 6.0000 -0.0892 3.8249 3.8249 0.0000 + 6 C 6.0584 6.0000 -0.0584 3.8340 3.8340 0.0000 + 7 C 6.2493 6.0000 -0.2493 3.8756 3.8756 -0.0000 + 8 H 0.8815 1.0000 0.1185 1.0283 1.0283 0.0000 + 9 H 0.8978 1.0000 0.1022 1.0383 1.0383 0.0000 + 10 H 0.9088 1.0000 0.0912 1.0290 1.0290 0.0000 + 11 H 0.9203 1.0000 0.0797 1.0395 1.0395 0.0000 + 12 H 0.9389 1.0000 0.0611 1.0500 1.0500 -0.0000 + 13 H 0.9111 1.0000 0.0889 1.0389 1.0389 0.0000 + 14 H 0.9083 1.0000 0.0917 1.0354 1.0354 -0.0000 + 15 H 0.9132 1.0000 0.0868 1.0191 1.0191 0.0000 + 16 H 0.8875 1.0000 0.1125 1.0337 1.0337 0.0000 + 17 H 0.8956 1.0000 0.1044 1.0350 1.0350 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.6724 B( 0-C , 8-H ) : 1.0024 B( 0-C , 9-H ) : 1.0128 +B( 1-C , 2-C ) : 1.1153 B( 1-C , 10-H ) : 1.0163 B( 2-C , 3-C ) : 1.5410 +B( 2-C , 11-H ) : 1.0251 B( 3-C , 4-C ) : 1.1223 B( 3-C , 12-H ) : 1.0317 +B( 4-C , 5-C ) : 1.5269 B( 4-C , 13-H ) : 1.0389 B( 5-C , 6-C ) : 1.1020 +B( 5-C , 14-H ) : 1.0344 B( 6-C , 7-C ) : 1.6758 B( 6-C , 15-H ) : 1.0249 +B( 7-C , 16-H ) : 1.0087 B( 7-C , 17-H ) : 1.0079 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 35 sec + +Total time .... 35.796 sec +Sum of individual times .... 34.572 sec ( 96.6%) + +SCF preparation .... 0.466 sec ( 1.3%) +Fock matrix formation .... 29.430 sec ( 82.2%) + Startup .... 0.085 sec ( 0.3% of F) + Split-RI-J .... 19.345 sec ( 65.7% of F) + XC integration .... 10.875 sec ( 37.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.033 sec ( 9.5% of XC) + Density eval. .... 3.943 sec ( 36.3% of XC) + XC-Functional eval. .... 0.103 sec ( 0.9% of XC) + XC-Potential eval. .... 5.483 sec ( 50.4% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.362 sec ( 1.0%) +Total Energy calculation .... 0.150 sec ( 0.4%) +Population analysis .... 0.143 sec ( 0.4%) +Orbital Transformation .... 0.519 sec ( 1.4%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.803 sec ( 5.0%) +SOSCF solution .... 1.699 sec ( 4.7%) +Finished LeanSCF after 35.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 87.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 906 +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 ... ( -0.0298, 0.0153, 0.4509) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) + +Calculating integrals ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.2 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 8.3 sec) + DFT XC-terms ... done ( 13.7 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 29 NV= 877 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.1 sec) + Recalculating density on grid ... done ( 0.4 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 2.6 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 25.7 sec) + + +Property integrals calculated in 25.8 sec + +Maximum memory used throughout the entire PROPINT-calculation: 192.2 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.994398700222 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 906 +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 ... -0.029806 0.015274 0.450914 +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 + +Using XC Grid ... (orca_nmr.grid_cpscf.tmp) +Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 906 +Dimension of the CPSCF-problem ... 25433 +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 = 2.2259e-01 ( 0.7 sec 0/ 3 done) + ITERATION 1: ||err||_max = 2.1122e-03 ( 0.7 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.6132e-05 ( 0.7 sec 3/ 3 done) + +CP-SCF equations solved in 2.2 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 112.1 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 18 +Number of basis functions ... 906 +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 ... -0.029806 0.015274 0.450914 + +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 : -310.9943987002221775 Eh +Basis : AO + X Y Z +Electronic contribution: -0.283484849 0.147125900 0.729416267 +Nuclear contribution : 0.290752590 -0.148998353 -0.734378835 + ----------------------------------------- +Total Dipole Moment : 0.007267741 -0.001872453 -0.004962568 + ----------------------------------------- +Magnitude (a.u.) : 0.008997400 +Magnitude (Debye) : 0.022869574 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.302266 0.021754 0.020293 +Rotational constants in MHz : 9061.712767 652.164868 608.380346 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.006262 -0.006444 -0.000457 +x,y,z [Debye]: -0.015917 -0.016380 -0.001161 + + + +Dipole moment calculation done in 0.0 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.9 sec) +------------------- +CHEMICAL SHIELDINGS (ppm) +------------------- + +Method : SCF +Type of density : Electron Density +Type of derivative : Magnetic Field (with GIAOs) (Direction=X) +Multiplicity : 1 +Irrep : 0 +Basis : AO + -------------- + Nucleus 0C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.232 -9.708 5.926 + -9.462 227.530 2.164 + 6.129 2.053 257.462 + +Paramagnetic contribution to the shielding tensor (ppm): + -219.466 39.917 32.152 + 39.831 -86.364 -30.305 + 34.644 -30.896 -273.782 + +Total shielding tensor (ppm): + 46.767 30.209 38.078 + 30.370 141.166 -28.142 + 40.773 -28.843 -16.320 + + + Diagonalized sT*s matrix: + + sDSO 255.622 270.684 224.918 iso= 250.408 + sPSO -298.613 -207.893 -73.106 iso= -193.204 + --------------- --------------- --------------- + Total -42.991 62.791 151.812 iso= 57.204 + + Orientation: + X -0.3880674 -0.8905159 -0.2374557 + Y 0.1957530 0.1721264 -0.9654291 + Z 0.9006023 -0.4211342 0.1075245 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.903 -7.453 0.349 + -7.209 240.933 1.724 + 1.368 1.599 254.915 + +Paramagnetic contribution to the shielding tensor (ppm): + -230.090 35.482 22.895 + 34.878 -109.246 -30.444 + 17.803 -29.331 -319.379 + +Total shielding tensor (ppm): + 38.813 28.029 23.243 + 27.668 131.686 -28.720 + 19.171 -27.732 -64.465 + + + Diagonalized sT*s matrix: + + sDSO 270.277 255.552 238.921 iso= 254.917 + sPSO -232.279 -329.242 -97.193 iso= -219.572 + --------------- --------------- --------------- + Total 37.998 -73.691 141.728 iso= 35.345 + + Orientation: + X 0.9568701 -0.1648171 -0.2392381 + Y -0.2155245 0.1494623 -0.9649923 + Z 0.1948043 0.9749340 0.1074939 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.577 -7.146 0.246 + -7.134 242.560 1.438 + -0.133 1.362 253.963 + +Paramagnetic contribution to the shielding tensor (ppm): + -232.716 31.834 18.522 + 31.360 -122.901 -24.782 + 14.954 -23.722 -293.103 + +Total shielding tensor (ppm): + 36.861 24.688 18.768 + 24.227 119.659 -23.344 + 14.821 -22.360 -39.140 + + + Diagonalized sT*s matrix: + + sDSO 271.138 254.315 240.648 iso= 255.367 + sPSO -237.394 -298.933 -112.393 iso= -216.240 + --------------- --------------- --------------- + Total 33.744 -44.618 128.255 iso= 39.127 + + Orientation: + X 0.9688691 -0.0667484 -0.2384059 + Y -0.2287369 0.1270893 -0.9651568 + Z 0.0947215 0.9896428 0.1078651 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.935 -5.561 1.243 + -5.551 248.466 0.309 + 0.690 0.510 252.233 + +Paramagnetic contribution to the shielding tensor (ppm): + -231.752 34.443 13.983 + 34.588 -110.356 -25.030 + 16.121 -25.655 -292.225 + +Total shielding tensor (ppm): + 38.183 28.882 15.226 + 29.037 138.110 -24.721 + 16.811 -25.146 -39.992 + + + Diagonalized sT*s matrix: + + sDSO 269.723 253.873 247.038 iso= 256.878 + sPSO -233.720 -301.628 -98.986 iso= -211.444 + --------------- --------------- --------------- + Total 36.004 -47.756 148.052 iso= 45.433 + + Orientation: + X 0.9242385 -0.2980722 -0.2386130 + Y -0.1917312 0.1781173 -0.9651494 + Z 0.3301853 0.9377778 0.1074732 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 269.587 -7.883 0.638 + -7.564 239.432 1.735 + 3.910 0.624 253.795 + +Paramagnetic contribution to the shielding tensor (ppm): + -219.540 29.713 1.131 + 29.716 -109.954 -22.822 + 0.720 -22.424 -302.755 + +Total shielding tensor (ppm): + 50.047 21.829 1.769 + 22.152 129.479 -21.088 + 4.630 -21.800 -48.960 + + + Diagonalized sT*s matrix: + + sDSO 271.058 254.360 237.396 iso= 254.271 + sPSO -230.069 -302.092 -100.088 iso= -210.749 + --------------- --------------- --------------- + Total 40.989 -47.732 137.308 iso= 43.522 + + Orientation: + X 0.9365654 -0.2560950 -0.2392917 + Y -0.2003539 0.1690030 -0.9650369 + Z 0.2875822 0.9517633 0.1069728 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.573 -6.481 9.993 + -6.849 233.104 0.899 + 8.004 1.220 261.705 + +Paramagnetic contribution to the shielding tensor (ppm): + -247.333 40.737 31.546 + 41.035 -109.695 -27.344 + 32.448 -27.410 -272.645 + +Total shielding tensor (ppm): + 15.240 34.256 41.539 + 34.186 123.409 -26.445 + 40.452 -26.189 -10.941 + + + Diagonalized sT*s matrix: + + sDSO 271.364 254.657 231.361 iso= 252.461 + sPSO -228.220 -304.910 -96.543 iso= -209.891 + --------------- --------------- --------------- + Total 43.144 -50.253 134.818 iso= 42.570 + + Orientation: + X 0.8097416 -0.5355933 0.2397047 + Y -0.1379809 0.2232534 0.9649452 + Z 0.5703330 0.8144310 -0.1068759 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 262.685 -4.607 8.779 + -4.766 241.570 0.053 + 7.602 0.503 260.494 + +Paramagnetic contribution to the shielding tensor (ppm): + -243.401 44.146 32.981 + 44.305 -95.883 -32.730 + 34.489 -33.292 -302.500 + +Total shielding tensor (ppm): + 19.284 39.538 41.760 + 39.538 145.687 -32.677 + 42.091 -32.789 -42.007 + + + Diagonalized sT*s matrix: + + sDSO 269.889 254.506 240.354 iso= 254.916 + sPSO -232.525 -328.080 -81.180 iso= -213.928 + --------------- --------------- --------------- + Total 37.364 -73.574 159.174 iso= 40.988 + + Orientation: + X 0.8436009 -0.4801036 0.2404955 + Y -0.1534211 0.2137003 0.9647767 + Z 0.5145867 0.8507836 -0.1066197 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 266.552 -9.629 5.800 + -9.821 227.352 2.190 + 6.023 2.231 257.763 + +Paramagnetic contribution to the shielding tensor (ppm): + -205.101 34.590 17.443 + 34.523 -85.332 -28.187 + 16.020 -27.917 -289.112 + +Total shielding tensor (ppm): + 61.451 24.961 23.244 + 24.703 142.020 -25.997 + 22.043 -25.686 -31.349 + + + Diagonalized sT*s matrix: + + sDSO 256.085 270.887 224.694 iso= 250.556 + sPSO -297.809 -208.109 -73.627 iso= -193.182 + --------------- --------------- --------------- + Total -41.724 62.778 151.068 iso= 57.374 + + Orientation: + X -0.2774183 -0.9302792 -0.2400409 + Y 0.1736215 0.1971905 -0.9648686 + Z 0.9449310 -0.3093485 0.1068122 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 37.102 -7.477 -5.274 + -7.312 12.030 3.391 + -5.186 3.408 28.502 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.085 6.846 6.259 + 6.855 13.070 -3.659 + 7.747 -4.070 -3.742 + +Total shielding tensor (ppm): + 28.018 -0.632 0.985 + -0.456 25.100 -0.268 + 2.560 -0.661 24.760 + + + Diagonalized sT*s matrix: + + sDSO 34.579 9.805 33.250 iso= 25.878 + sPSO -10.637 15.212 -4.332 iso= 0.081 + --------------- --------------- --------------- + Total 23.942 25.017 28.918 iso= 25.959 + + Orientation: + X -0.3560025 0.2377548 -0.9037338 + Y 0.1881735 0.9655219 0.1798840 + Z 0.9153431 -0.1060197 -0.3884674 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.808 -2.870 4.172 + -2.804 16.597 1.599 + 3.919 1.550 39.281 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.542 2.464 -1.070 + 2.073 8.710 -2.501 + -3.504 -1.786 -15.272 + +Total shielding tensor (ppm): + 28.266 -0.406 3.102 + -0.731 25.307 -0.902 + 0.415 -0.235 24.009 + + + Diagonalized sT*s matrix: + + sDSO 35.716 15.713 33.257 iso= 28.229 + sPSO -12.397 9.513 -4.220 iso= -2.368 + --------------- --------------- --------------- + Total 23.318 25.227 29.037 iso= 25.861 + + Orientation: + X -0.3356015 0.2399597 -0.9109286 + Y 0.1822427 0.9652811 0.1871361 + Z 0.9242074 -0.1032069 -0.3676807 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 29.868 0.108 0.084 + 0.222 30.622 1.108 + 0.473 1.159 40.594 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.883 -1.156 0.537 + -1.227 -6.936 -1.420 + 0.334 -1.513 -18.532 + +Total shielding tensor (ppm): + 27.985 -1.048 0.621 + -1.005 23.687 -0.312 + 0.807 -0.354 22.061 + + + Diagonalized sT*s matrix: + + sDSO 40.569 30.521 29.993 iso= 33.695 + sPSO -18.621 -7.049 -1.681 iso= -9.117 + --------------- --------------- --------------- + Total 21.948 23.472 28.312 iso= 24.578 + + Orientation: + X -0.0921189 0.2368848 -0.9671607 + Y 0.1329373 0.9655214 0.2238214 + Z 0.9868342 -0.1079535 -0.1204336 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.248 0.281 0.896 + 0.281 32.032 0.686 + 0.819 0.545 40.091 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.683 -1.336 -0.246 + -1.393 -7.795 -1.088 + -0.585 -0.844 -18.255 + +Total shielding tensor (ppm): + 28.565 -1.056 0.650 + -1.113 24.237 -0.402 + 0.234 -0.298 21.836 + + + Diagonalized sT*s matrix: + + sDSO 40.011 32.038 31.322 iso= 34.457 + sPSO -18.238 -8.031 -2.464 iso= -9.578 + --------------- --------------- --------------- + Total 21.773 24.006 28.858 iso= 24.879 + + Orientation: + X -0.0493175 0.2397187 -0.9695890 + Y 0.1220809 0.9649380 0.2323592 + Z 0.9912941 -0.1069089 -0.0768534 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.432 2.325 1.114 + 2.380 41.720 -0.611 + 1.421 -0.606 39.173 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.642 -3.787 0.049 + -3.855 -19.027 0.219 + -0.419 0.253 -17.752 + +Total shielding tensor (ppm): + 28.790 -1.461 1.163 + -1.475 22.692 -0.392 + 1.002 -0.353 21.421 + + + Diagonalized sT*s matrix: + + sDSO 38.615 42.363 33.346 iso= 38.108 + sPSO -17.372 -19.993 -4.057 iso= -13.807 + --------------- --------------- --------------- + Total 21.244 22.371 29.289 iso= 24.301 + + Orientation: + X -0.1160805 0.2387585 -0.9641160 + Y 0.1373046 0.9652158 0.2224993 + Z 0.9837036 -0.1065498 -0.1448254 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.012 -0.028 0.811 + -0.065 29.526 1.061 + 0.947 0.842 40.733 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.445 -1.379 -1.252 + -1.213 -6.107 -0.943 + -0.299 -0.991 -17.563 + +Total shielding tensor (ppm): + 28.568 -1.407 -0.440 + -1.278 23.419 0.117 + 0.648 -0.149 23.170 + + + Diagonalized sT*s matrix: + + sDSO 29.421 40.834 30.016 iso= 33.424 + sPSO -6.333 -17.664 -1.118 iso= -8.372 + --------------- --------------- --------------- + Total 23.088 23.170 28.898 iso= 25.052 + + Orientation: + X -0.2384343 0.0205631 0.9709409 + Y -0.9642059 0.1144060 -0.2392033 + Z 0.1160002 0.9932212 0.0074512 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.395 -3.364 -5.254 + -3.505 24.800 2.426 + -5.344 2.327 34.003 + +Paramagnetic contribution to the shielding tensor (ppm): + -9.225 3.063 8.627 + 3.090 -1.310 -3.032 + 7.656 -2.671 -8.472 + +Total shielding tensor (ppm): + 26.170 -0.301 3.373 + -0.416 23.490 -0.605 + 2.312 -0.344 25.531 + + + Diagonalized sT*s matrix: + + sDSO 40.868 23.707 29.624 iso= 31.400 + sPSO -17.905 -0.252 -0.849 iso= -6.336 + --------------- --------------- --------------- + Total 22.963 23.454 28.775 iso= 25.064 + + Orientation: + X -0.6368883 0.2393118 0.7328732 + Y 0.2392099 0.9650277 -0.1072390 + Z 0.7329065 -0.1070112 0.6718606 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 36.863 -0.312 -3.956 + -0.349 37.693 0.651 + -4.658 0.939 34.274 + +Paramagnetic contribution to the shielding tensor (ppm): + -10.355 -0.362 7.632 + -0.406 -15.441 -1.434 + 7.703 -1.557 -10.868 + +Total shielding tensor (ppm): + 26.508 -0.675 3.676 + -0.756 22.253 -0.782 + 3.045 -0.618 23.406 + + + Diagonalized sT*s matrix: + + sDSO 39.108 37.510 32.212 iso= 36.277 + sPSO -17.898 -15.358 -3.407 iso= -12.221 + --------------- --------------- --------------- + Total 21.210 22.152 28.804 iso= 24.056 + + Orientation: + X -0.5070853 0.2407034 0.8276028 + Y 0.2189229 0.9646911 -0.1464371 + Z 0.8336290 -0.1069251 0.5418761 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.735 -2.571 5.398 + -2.647 15.517 1.393 + 5.411 1.538 39.589 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.476 2.014 -3.038 + 1.909 9.535 -2.019 + -4.547 -1.785 -14.980 + +Total shielding tensor (ppm): + 28.211 -0.557 2.361 + -0.738 25.053 -0.627 + 0.864 -0.248 24.609 + + + Diagonalized sT*s matrix: + + sDSO 34.872 14.710 33.260 iso= 27.614 + sPSO -10.911 10.228 -4.286 iso= -1.656 + --------------- --------------- --------------- + Total 23.962 24.937 28.974 iso= 25.958 + + Orientation: + X -0.3383896 0.2407154 -0.9096970 + Y 0.1817521 0.9652437 0.1878054 + Z 0.9232869 -0.1017879 -0.3703789 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 36.678 -6.321 -4.785 + -6.446 14.745 3.124 + -4.343 3.007 30.407 + +Paramagnetic contribution to the shielding tensor (ppm): + -8.717 5.729 5.484 + 6.143 10.569 -3.382 + 7.639 -3.924 -5.985 + +Total shielding tensor (ppm): + 27.962 -0.592 0.699 + -0.304 25.314 -0.258 + 3.296 -0.917 24.422 + + + Diagonalized sT*s matrix: + + sDSO 35.566 12.833 33.432 iso= 27.277 + sPSO -12.109 12.435 -4.459 iso= -1.378 + --------------- --------------- --------------- + Total 23.457 25.268 28.973 iso= 25.899 + + Orientation: + X -0.3583135 0.2390249 -0.9024846 + Y 0.1887863 0.9652508 0.1806948 + Z 0.9143146 -0.1056313 -0.3909870 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 57.204 141.912 + 1 C 35.345 159.574 + 2 C 39.127 133.692 + 3 C 45.433 153.928 + 4 C 43.522 140.680 + 5 C 42.570 138.372 + 6 C 40.988 177.279 + 7 C 57.374 140.541 + 8 H 25.959 4.439 + 9 H 25.861 4.764 + 10 H 24.578 5.602 + 11 H 24.879 5.969 + 12 H 24.301 7.482 + 13 H 25.052 5.768 + 14 H 25.064 5.567 + 15 H 24.056 7.123 + 16 H 25.958 4.525 + 17 H 25.899 4.610 + + +NMR shielding tensor and spin rotation calculation done in 1.0 sec + +Maximum memory used throughout the entire PROP-calculation: 84.1 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 + + +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.7019 + +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 ... 71.707 sec (= 1.195 min) +Startup calculation ... 2.757 sec (= 0.046 min) 3.8 % +SCF iterations ... 37.485 sec (= 0.625 min) 52.3 % +Property integrals ... 26.525 sec (= 0.442 min) 37.0 % +SCF Response ... 3.158 sec (= 0.053 min) 4.4 % +Property calculations ... 1.782 sec (= 0.030 min) 2.5 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 12 seconds 409 msec diff --git a/Butadien/p_{0,4}/orca_opt.out b/Butadien/p_{0,4}/orca_opt.out new file mode 100644 index 0000000..bf69469 --- /dev/null +++ b/Butadien/p_{0,4}/orca_opt.out @@ -0,0 +1,5372 @@ + + ***************** + * 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 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + 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 SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:35:40 2026 + * Host name: algochem-pc1 + * Process ID: 21921 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,4} + *********************************** + + + +*************************************** +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> +| 3> %PAL NPROCS 10 END +| 4> +| 5> * xyzfile 0 1 orca.xyz +| 6> +| 7> ****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 .... 69 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3229 0.799315 + 2. B(C 2,C 1) 1.4559 0.490382 + 3. B(C 3,C 2) 1.3427 0.743367 + 4. B(C 4,C 3) 1.4584 0.485992 + 5. B(C 5,C 4) 1.3222 0.801395 + 6. B(C 6,C 5) 1.4579 0.486857 + 7. B(C 7,C 6) 1.3407 0.748911 + 8. B(H 8,C 0) 1.0804 0.373029 + 9. B(H 9,C 0) 1.0812 0.371917 + 10. B(H 10,C 1) 1.0804 0.373058 + 11. B(H 11,C 2) 1.0870 0.364136 + 12. B(H 12,C 3) 1.0816 0.371326 + 13. B(H 13,C 4) 1.0810 0.372178 + 14. B(H 14,C 5) 1.0802 0.373248 + 15. B(H 15,C 6) 1.0821 0.370747 + 16. B(H 16,C 7) 1.0780 0.376279 + 17. B(H 17,C 7) 1.0822 0.370602 + 18. A(C 1,C 0,H 8) 121.4559 0.370768 + 19. A(H 8,C 0,H 9) 118.0428 0.293950 + 20. A(C 1,C 0,H 9) 120.5013 0.370578 + 21. A(C 2,C 1,H 10) 119.9954 0.341275 + 22. A(C 0,C 1,C 2) 120.2837 0.435592 + 23. A(C 0,C 1,H 10) 119.7210 0.370773 + 24. A(C 1,C 2,C 3) 122.2182 0.429946 + 25. A(C 1,C 2,H 11) 119.6823 0.339897 + 26. A(C 3,C 2,H 11) 118.0994 0.364669 + 27. A(C 2,C 3,H 12) 116.0164 0.365891 + 28. A(C 2,C 3,C 4) 121.2766 0.429253 + 29. A(C 4,C 3,H 12) 122.7069 0.340497 + 30. A(C 3,C 4,C 5) 123.1184 0.435091 + 31. A(C 5,C 4,H 13) 119.3415 0.370789 + 32. A(C 3,C 4,H 13) 117.5402 0.340628 + 33. A(C 4,C 5,C 6) 123.4871 0.435231 + 34. A(C 6,C 5,H 14) 116.7379 0.340893 + 35. A(C 4,C 5,H 14) 119.7750 0.370972 + 36. A(C 5,C 6,C 7) 122.1073 0.429963 + 37. A(C 7,C 6,H 15) 115.8347 0.366260 + 38. A(C 5,C 6,H 15) 122.0580 0.340510 + 39. A(H 16,C 7,H 17) 117.7685 0.294188 + 40. A(C 6,C 7,H 17) 119.4236 0.366235 + 41. A(C 6,C 7,H 16) 122.8079 0.367191 + 42. D(H 10,C 1,C 0,H 9) -179.9997 0.046160 + 43. D(C 2,C 1,C 0,H 9) 0.0003 0.046160 + 44. D(C 2,C 1,C 0,H 8) -180.0000 0.046160 + 45. D(H 10,C 1,C 0,H 8) 0.0000 0.046160 + 46. D(H 11,C 2,C 1,C 0) -0.0001 0.016374 + 47. D(C 3,C 2,C 1,C 0) 179.9989 0.016374 + 48. D(H 11,C 2,C 1,H 10) 179.9999 0.016374 + 49. D(C 3,C 2,C 1,H 10) -0.0011 0.016374 + 50. D(H 12,C 3,C 2,H 11) 179.9991 0.039341 + 51. D(H 12,C 3,C 2,C 1) 0.0001 0.039341 + 52. D(C 4,C 3,C 2,H 11) -0.0006 0.039341 + 53. D(C 4,C 3,C 2,C 1) -179.9996 0.039341 + 54. D(H 13,C 4,C 3,C 2) 0.0004 0.016081 + 55. D(C 5,C 4,C 3,H 12) 0.0006 0.016081 + 56. D(C 5,C 4,C 3,C 2) -179.9997 0.016081 + 57. D(H 13,C 4,C 3,H 12) -179.9993 0.016081 + 58. D(H 14,C 5,C 4,H 13) -0.0019 0.046426 + 59. D(H 14,C 5,C 4,C 3) 179.9983 0.046426 + 60. D(C 6,C 5,C 4,H 13) 179.9994 0.046426 + 61. D(C 6,C 5,C 4,C 3) -0.0004 0.046426 + 62. D(H 15,C 6,C 5,H 14) -179.9965 0.016139 + 63. D(H 15,C 6,C 5,C 4) 0.0023 0.016139 + 64. D(C 7,C 6,C 5,H 14) 0.0027 0.016139 + 65. D(C 7,C 6,C 5,C 4) -179.9986 0.016139 + 66. D(H 17,C 7,C 6,H 15) -179.9991 0.039987 + 67. D(H 17,C 7,C 6,C 5) 0.0016 0.039987 + 68. D(H 16,C 7,C 6,H 15) -0.0009 0.039987 + 69. D(H 16,C 7,C 6,C 5) 179.9999 0.039987 + ----------------------------------------------------------------- + +Number of atoms .... 18 +Number of degrees of freedom .... 69 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.863336 -0.891478 0.794706 + C 2.709722 -0.673046 0.185075 + C 1.532518 -0.296210 0.954457 + C 0.342993 -0.065406 0.376009 + C -0.823144 0.311061 1.166764 + C -2.010827 0.546623 0.635505 + C -2.285009 0.456495 -0.793546 + C -3.500802 0.701498 -1.302698 + H 4.748594 -1.171940 0.242511 + H 3.943989 -0.792692 1.868369 + H 2.643382 -0.775363 -0.888398 + H 1.605016 -0.194722 2.034244 + H 0.308985 -0.175937 -0.699435 + H -0.694815 0.397614 2.236644 + H -2.838427 0.822181 1.272734 + H -1.519442 0.187553 -1.509402 + H -3.716085 0.638215 -2.357123 + H -4.309987 0.975555 -0.638458 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.300647 -1.684649 1.501777 + 1 C 6.0000 0 12.011 5.120632 -1.271873 0.349741 + 2 C 6.0000 0 12.011 2.896039 -0.559756 1.803662 + 3 C 6.0000 0 12.011 0.648163 -0.123599 0.710554 + 4 C 6.0000 0 12.011 -1.555517 0.587820 2.204864 + 5 C 6.0000 0 12.011 -3.799912 1.032968 1.200930 + 6 C 6.0000 0 12.011 -4.318041 0.862651 -1.499585 + 7 C 6.0000 0 12.011 -6.615557 1.325639 -2.461742 + 8 H 1.0000 0 1.008 8.973542 -2.214646 0.458279 + 9 H 1.0000 0 1.008 7.453059 -1.497971 3.530706 + 10 H 1.0000 0 1.008 4.995268 -1.465224 -1.678829 + 11 H 1.0000 0 1.008 3.033041 -0.367971 3.844164 + 12 H 1.0000 0 1.008 0.583897 -0.332473 -1.321741 + 13 H 1.0000 0 1.008 -1.313010 0.751382 4.226645 + 14 H 1.0000 0 1.008 -5.363850 1.553697 2.405119 + 15 H 1.0000 0 1.008 -2.871329 0.354424 -2.852356 + 16 H 1.0000 0 1.008 -7.022383 1.206052 -4.454317 + 17 H 1.0000 0 1.008 -8.144695 1.843532 -1.206511 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.322946618644 0.00000000 0.00000000 + C 2 1 0 1.455940689189 120.28367865 0.00000000 + C 3 2 1 1.342699631617 122.21823137 179.99886861 + C 4 3 2 1.458388279877 121.27664770 180.00042214 + C 5 4 3 1.322239195234 123.11835526 180.00027381 + C 6 5 4 1.457904518859 123.48712221 0.00000000 + C 7 6 5 1.340677011052 122.10728639 180.00143690 + H 1 2 3 1.080398064619 121.45585566 180.00002451 + H 1 2 3 1.081210348533 120.50130713 0.00000000 + H 2 1 3 1.080376807331 119.72096712 179.99998867 + H 3 2 1 1.086966301003 119.68231958 0.00000000 + H 4 3 2 1.081643861519 116.01643407 0.00000000 + H 5 4 3 1.081019411690 117.54016663 0.00000000 + H 6 5 4 1.080238293065 119.77500801 179.99826388 + H 7 6 5 1.082068594678 122.05799262 0.00000000 + H 8 7 6 1.078036914397 122.80788281 179.99991111 + H 8 7 6 1.082174838496 119.42361547 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.500006799034 0.00000000 0.00000000 + C 2 1 0 2.751329169800 120.28367865 0.00000000 + C 3 2 1 2.537334583873 122.21823137 179.99886861 + C 4 3 2 2.755954445888 121.27664770 180.00042214 + C 5 4 3 2.498669962529 123.11835526 180.00027381 + C 6 5 4 2.755040270049 123.48712221 0.00000000 + C 7 6 5 2.533512384931 122.10728639 180.00143690 + H 1 2 3 2.041656457749 121.45585566 180.00002451 + H 1 2 3 2.043191451888 120.50130713 0.00000000 + H 2 1 3 2.041616287295 119.72096712 179.99998867 + H 3 2 1 2.054068625698 119.68231958 0.00000000 + H 4 3 2 2.044010672707 116.01643407 0.00000000 + H 5 4 3 2.042830633546 117.54016663 0.00000000 + H 6 5 4 2.041354533268 119.77500801 179.99826388 + H 7 6 5 2.044813302059 122.05799262 0.00000000 + H 8 7 6 2.037194530468 122.80788281 179.99991111 + H 8 7 6 2.045014073778 119.42361547 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + 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 ... 162 +Number of shells ... 78 +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 ... 502 + # of shells in Aux-J ... 170 + 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 = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2669 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6892 + la=0 lb=0: 874 shell pairs + la=1 lb=0: 996 shell pairs + la=1 lb=1: 303 shell pairs + la=2 lb=0: 295 shell pairs + la=2 lb=1: 173 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.73 + MB left = 4089.27 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 305.737387179720 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 7.235e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 80529 +Total number of batches ... 1267 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4474 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + 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 .... 502 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 58 + Basis Dimension Dim .... 162 + Nuclear Repulsion ENuc .... 305.7373871797 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 ( 0.0 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) + promolecular density results + # of electrons = 57.998514804 + EX = -43.800010776 + EC = -1.866543067 + EX+EC = -45.666553843 +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 ( 0.1 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 9.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + 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 -309.9686417791106692 0.00e+00 8.94e-03 6.04e-02 1.36e-01 0.700 0.1 + 2 -310.0506774941705430 -8.20e-02 6.78e-03 3.74e-02 7.03e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -310.0841277748207290 -3.35e-02 2.75e-03 1.11e-02 2.51e-02 0.700 0.1 + 4 -310.1029306535704677 -1.88e-02 4.35e-03 1.88e-02 1.17e-02 0.000 0.1 + 5 -310.1433809699446442 -4.05e-02 9.00e-04 4.22e-03 4.28e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -310.1436068880609014 -2.26e-04 3.29e-04 1.50e-03 1.14e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 7 -310.1436217223474046 -1.48e-05 2.07e-04 1.39e-03 2.67e-04 0.1 + 8 -310.1436179378038673 3.78e-06 1.01e-04 1.10e-03 5.40e-04 0.1 + 9 -310.1436233391034989 -5.40e-06 7.91e-05 4.99e-04 1.15e-04 0.1 + 10 -310.1436226195252743 7.20e-07 4.77e-05 4.13e-04 2.11e-04 0.1 + 11 -310.1436235580095513 -9.38e-07 2.90e-05 2.14e-04 3.88e-05 0.1 + 12 -310.1436234728410568 8.52e-08 1.80e-05 1.39e-04 5.91e-05 0.1 + 13 -310.1436235987649184 -1.26e-07 8.27e-06 7.25e-05 1.21e-05 0.1 + 14 -310.1436235847733656 1.40e-08 5.77e-06 5.30e-05 3.16e-05 0.1 + 15 -310.1436236016335783 -1.69e-08 2.48e-06 1.77e-05 2.94e-06 0.1 + 16 -310.1436236030314717 -1.40e-09 1.63e-06 1.16e-05 4.63e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.14362360039769 Eh -8439.43705 eV + +Components: +Nuclear Repulsion : 305.73738717972032 Eh 8319.53726 eV +Electronic Energy : -615.88101078011800 Eh -16758.97431 eV +One Electron Energy: -1021.76601010491720 Eh -27803.66665 eV +Two Electron Energy: 405.88499932479920 Eh 11044.69233 eV + +Virial components: +Potential Energy : -617.21917329060466 Eh -16795.38757 eV +Kinetic Energy : 307.07554969020697 Eh 8355.95052 eV +Virial Ratio : 2.00999126733889 + +DFT components: +N(Alpha) : 29.000018357428 electrons +N(Beta) : 29.000018357428 electrons +N(Total) : 58.000036714856 electrons +E(X) : -44.731869267488 Eh +E(C) : -1.886195901502 Eh +E(XC) : -46.618065168990 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3979e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1582e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6343e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1433e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.6293e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.7697e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900427 -269.4043 + 1 2.0000 -9.900208 -269.3983 + 2 2.0000 -9.899054 -269.3669 + 3 2.0000 -9.898410 -269.3494 + 4 2.0000 -9.898384 -269.3487 + 5 2.0000 -9.896896 -269.3082 + 6 2.0000 -9.892011 -269.1753 + 7 2.0000 -9.890709 -269.1399 + 8 2.0000 -0.748592 -20.3702 + 9 2.0000 -0.722354 -19.6562 + 10 2.0000 -0.682600 -18.5745 + 11 2.0000 -0.642038 -17.4707 + 12 2.0000 -0.553304 -15.0562 + 13 2.0000 -0.525647 -14.3036 + 14 2.0000 -0.500557 -13.6208 + 15 2.0000 -0.477018 -12.9803 + 16 2.0000 -0.440675 -11.9914 + 17 2.0000 -0.423928 -11.5357 + 18 2.0000 -0.397942 -10.8285 + 19 2.0000 -0.374442 -10.1891 + 20 2.0000 -0.346017 -9.4156 + 21 2.0000 -0.340952 -9.2778 + 22 2.0000 -0.332635 -9.0515 + 23 2.0000 -0.317439 -8.6380 + 24 2.0000 -0.313587 -8.5331 + 25 2.0000 -0.296174 -8.0593 + 26 2.0000 -0.286475 -7.7954 + 27 2.0000 -0.238916 -6.5012 + 28 2.0000 -0.185862 -5.0575 + 29 0.0000 -0.081648 -2.2218 + 30 0.0000 -0.028564 -0.7773 + 31 0.0000 0.024874 0.6769 + 32 0.0000 0.035421 0.9639 + 33 0.0000 0.067056 1.8247 + 34 0.0000 0.067220 1.8291 + 35 0.0000 0.070794 1.9264 + 36 0.0000 0.073099 1.9891 + 37 0.0000 0.085469 2.3257 + 38 0.0000 0.110670 3.0115 + 39 0.0000 0.117421 3.1952 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.022285 + 1 C : -0.000449 + 2 C : -0.004203 + 3 C : 0.011833 + 4 C : 0.023275 + 5 C : 0.014289 + 6 C : -0.010311 + 7 C : -0.029450 + 8 H : 0.022038 + 9 H : 0.018358 + 10 H : -0.005552 + 11 H : -0.012853 + 12 H : -0.010808 + 13 H : -0.015479 + 14 H : -0.016421 + 15 H : -0.001703 + 16 H : 0.022621 + 17 H : 0.017099 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.109064 s : 3.109064 + pz : 0.923646 p : 2.888727 + px : 0.969228 + py : 0.995853 + dz2 : 0.007218 d : 0.024494 + dxz : 0.007840 + dyz : 0.001399 + dx2y2 : 0.003843 + dxy : 0.004195 + + 1 C s : 3.140209 s : 3.140209 + pz : 0.892915 p : 2.825732 + px : 0.962749 + py : 0.970069 + dz2 : 0.009325 d : 0.034508 + dxz : 0.009510 + dyz : 0.002445 + dx2y2 : 0.005866 + dxy : 0.007362 + + 2 C s : 3.181501 s : 3.181501 + pz : 0.881884 p : 2.789570 + px : 0.935385 + py : 0.972301 + dz2 : 0.008882 d : 0.033132 + dxz : 0.009180 + dyz : 0.002204 + dx2y2 : 0.005776 + dxy : 0.007090 + + 3 C s : 3.161349 s : 3.161349 + pz : 0.887881 p : 2.794054 + px : 0.928823 + py : 0.977350 + dz2 : 0.008940 d : 0.032764 + dxz : 0.008870 + dyz : 0.002278 + dx2y2 : 0.005710 + dxy : 0.006966 + + 4 C s : 3.147539 s : 3.147539 + pz : 0.849755 p : 2.795325 + px : 0.959776 + py : 0.985794 + dz2 : 0.008891 d : 0.033862 + dxz : 0.009244 + dyz : 0.002235 + dx2y2 : 0.006005 + dxy : 0.007488 + + 5 C s : 3.141558 s : 3.141558 + pz : 0.895897 p : 2.810459 + px : 0.931269 + py : 0.983293 + dz2 : 0.008011 d : 0.033693 + dxz : 0.011691 + dyz : 0.004681 + dx2y2 : 0.004126 + dxy : 0.005184 + + 6 C s : 3.140875 s : 3.140875 + pz : 0.921340 p : 2.835880 + px : 0.947639 + py : 0.966900 + dz2 : 0.007781 d : 0.033556 + dxz : 0.012001 + dyz : 0.004868 + dx2y2 : 0.003943 + dxy : 0.004963 + + 7 C s : 3.117316 s : 3.117316 + pz : 0.911581 p : 2.888394 + px : 0.980361 + py : 0.996452 + dz2 : 0.005987 d : 0.023740 + dxz : 0.008802 + dyz : 0.001227 + dx2y2 : 0.003630 + dxy : 0.004095 + + 8 H s : 0.953627 s : 0.953627 + pz : 0.007128 p : 0.024335 + px : 0.011217 + py : 0.005990 + + 9 H s : 0.957263 s : 0.957263 + pz : 0.014239 p : 0.024378 + px : 0.004813 + py : 0.005326 + + 10 H s : 0.982063 s : 0.982063 + pz : 0.014485 p : 0.023489 + px : 0.004037 + py : 0.004966 + + 11 H s : 0.989565 s : 0.989565 + pz : 0.014315 p : 0.023288 + px : 0.004004 + py : 0.004969 + + 12 H s : 0.986616 s : 0.986616 + pz : 0.014466 p : 0.024193 + px : 0.004501 + py : 0.005226 + + 13 H s : 0.991971 s : 0.991971 + pz : 0.014244 p : 0.023508 + px : 0.004183 + py : 0.005081 + + 14 H s : 0.992891 s : 0.992891 + pz : 0.007323 p : 0.023530 + px : 0.010448 + py : 0.005759 + + 15 H s : 0.977668 s : 0.977668 + pz : 0.008394 p : 0.024035 + px : 0.009956 + py : 0.005685 + + 16 H s : 0.953012 s : 0.953012 + pz : 0.014001 p : 0.024366 + px : 0.004963 + py : 0.005402 + + 17 H s : 0.958625 s : 0.958625 + pz : 0.008268 p : 0.024276 + px : 0.010143 + py : 0.005865 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.046439 + 1 C : -0.031010 + 2 C : -0.021971 + 3 C : -0.028183 + 4 C : -0.029055 + 5 C : -0.030213 + 6 C : -0.030734 + 7 C : -0.045023 + 8 H : 0.023966 + 9 H : 0.023134 + 10 H : 0.029524 + 11 H : 0.027651 + 12 H : 0.026109 + 13 H : 0.030189 + 14 H : 0.029324 + 15 H : 0.028185 + 16 H : 0.023543 + 17 H : 0.021004 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.880575 s : 2.880575 + pz : 1.052282 p : 3.097085 + px : 1.063244 + py : 0.981559 + dz2 : 0.021049 d : 0.068780 + dxz : 0.023523 + dyz : 0.003347 + dx2y2 : 0.011377 + dxy : 0.009485 + + 1 C s : 2.865284 s : 2.865284 + pz : 1.050820 p : 3.072479 + px : 1.064395 + py : 0.957264 + dz2 : 0.025795 d : 0.093246 + dxz : 0.029559 + dyz : 0.005368 + dx2y2 : 0.015915 + dxy : 0.016609 + + 2 C s : 2.869434 s : 2.869434 + pz : 1.047446 p : 3.062915 + px : 1.051367 + py : 0.964102 + dz2 : 0.025194 d : 0.089622 + dxz : 0.028235 + dyz : 0.004910 + dx2y2 : 0.015672 + dxy : 0.015611 + + 3 C s : 2.865533 s : 2.865533 + pz : 1.051265 p : 3.073687 + px : 1.052393 + py : 0.970029 + dz2 : 0.025041 d : 0.088963 + dxz : 0.027931 + dyz : 0.005131 + dx2y2 : 0.015467 + dxy : 0.015393 + + 4 C s : 2.858536 s : 2.858536 + pz : 1.042815 p : 3.077441 + px : 1.061108 + py : 0.973519 + dz2 : 0.025350 d : 0.093078 + dxz : 0.029323 + dyz : 0.004907 + dx2y2 : 0.016545 + dxy : 0.016953 + + 5 C s : 2.859135 s : 2.859135 + pz : 1.035951 p : 3.078542 + px : 1.067044 + py : 0.975547 + dz2 : 0.024617 d : 0.092537 + dxz : 0.034032 + dyz : 0.010241 + dx2y2 : 0.012037 + dxy : 0.011610 + + 6 C s : 2.868939 s : 2.868939 + pz : 1.036812 p : 3.071645 + px : 1.076127 + py : 0.958706 + dz2 : 0.023425 d : 0.090150 + dxz : 0.033626 + dyz : 0.010685 + dx2y2 : 0.011327 + dxy : 0.011086 + + 7 C s : 2.885230 s : 2.885230 + pz : 1.046106 p : 3.093242 + px : 1.065954 + py : 0.981182 + dz2 : 0.017673 d : 0.066551 + dxz : 0.026183 + dyz : 0.002913 + dx2y2 : 0.010516 + dxy : 0.009266 + + 8 H s : 0.905326 s : 0.905326 + pz : 0.020676 p : 0.070708 + px : 0.031991 + py : 0.018042 + + 9 H s : 0.906259 s : 0.906259 + pz : 0.042471 p : 0.070608 + px : 0.012119 + py : 0.016018 + + 10 H s : 0.901892 s : 0.901892 + pz : 0.042320 p : 0.068584 + px : 0.012078 + py : 0.014187 + + 11 H s : 0.903777 s : 0.903777 + pz : 0.042542 p : 0.068571 + px : 0.011521 + py : 0.014508 + + 12 H s : 0.902452 s : 0.902452 + pz : 0.043251 p : 0.071438 + px : 0.013018 + py : 0.015168 + + 13 H s : 0.900515 s : 0.900515 + pz : 0.042002 p : 0.069297 + px : 0.012231 + py : 0.015064 + + 14 H s : 0.901167 s : 0.901167 + pz : 0.022879 p : 0.069509 + px : 0.029589 + py : 0.017041 + + 15 H s : 0.901523 s : 0.901523 + pz : 0.026088 p : 0.070292 + px : 0.028164 + py : 0.016040 + + 16 H s : 0.905307 s : 0.905307 + pz : 0.041732 p : 0.071150 + px : 0.013222 + py : 0.016196 + + 17 H s : 0.908398 s : 0.908398 + pz : 0.024224 p : 0.070598 + px : 0.028716 + py : 0.017658 + + + + ***************************** + * 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 C 6.0223 6.0000 -0.0223 3.9239 3.9239 -0.0000 + 1 C 6.0004 6.0000 -0.0004 4.0045 4.0045 0.0000 + 2 C 6.0042 6.0000 -0.0042 3.8879 3.8879 -0.0000 + 3 C 5.9882 6.0000 0.0118 3.8740 3.8740 -0.0000 + 4 C 5.9767 6.0000 0.0233 3.8643 3.8643 0.0000 + 5 C 5.9857 6.0000 0.0143 3.8742 3.8742 0.0000 + 6 C 6.0103 6.0000 -0.0103 4.0263 4.0263 -0.0000 + 7 C 6.0294 6.0000 -0.0294 3.9321 3.9321 0.0000 + 8 H 0.9780 1.0000 0.0220 0.9733 0.9733 -0.0000 + 9 H 0.9816 1.0000 0.0184 0.9827 0.9827 -0.0000 + 10 H 1.0056 1.0000 -0.0056 0.9857 0.9857 -0.0000 + 11 H 1.0129 1.0000 -0.0129 0.9939 0.9939 -0.0000 + 12 H 1.0108 1.0000 -0.0108 0.9982 0.9982 -0.0000 + 13 H 1.0155 1.0000 -0.0155 0.9842 0.9842 0.0000 + 14 H 1.0164 1.0000 -0.0164 0.9855 0.9855 0.0000 + 15 H 1.0017 1.0000 -0.0017 0.9874 0.9874 0.0000 + 16 H 0.9774 1.0000 0.0226 0.9725 0.9725 -0.0000 + 17 H 0.9829 1.0000 0.0171 0.9828 0.9828 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8729 B( 0-C , 3-C ) : 0.1126 B( 0-C , 8-H ) : 0.9412 +B( 0-C , 9-H ) : 0.9473 B( 1-C , 2-C ) : 1.1119 B( 1-C , 10-H ) : 0.9664 +B( 2-C , 3-C ) : 1.6792 B( 2-C , 11-H ) : 0.9732 B( 3-C , 4-C ) : 1.1140 +B( 3-C , 12-H ) : 0.9612 B( 4-C , 5-C ) : 1.6655 B( 4-C , 7-C ) : 0.1126 +B( 4-C , 13-H ) : 0.9685 B( 5-C , 6-C ) : 1.1241 B( 5-C , 14-H ) : 0.9612 +B( 6-C , 7-C ) : 1.8896 B( 6-C , 15-H ) : 0.9554 B( 7-C , 16-H ) : 0.9426 +B( 7-C , 17-H ) : 0.9483 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.708 sec +Sum of individual times .... 1.636 sec ( 95.8%) + +SCF preparation .... 0.420 sec ( 24.6%) +Fock matrix formation .... 1.054 sec ( 61.7%) + Startup .... 0.003 sec ( 0.2% of F) + Split-RI-J .... 0.321 sec ( 30.4% of F) + XC integration .... 0.717 sec ( 68.0% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.210 sec ( 29.3% of XC) + Density eval. .... 0.101 sec ( 14.0% of XC) + XC-Functional eval. .... 0.043 sec ( 6.0% of XC) + XC-Potential eval. .... 0.123 sec ( 17.2% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.020 sec ( 1.2%) +Total Energy calculation .... 0.012 sec ( 0.7%) +Population analysis .... 0.006 sec ( 0.3%) +Orbital Transformation .... 0.009 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.051 sec ( 3.0%) +SOSCF solution .... 0.064 sec ( 3.8%) +Finished LeanSCF after 1.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.014600595 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.158224195436 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000307294 -0.000072459 0.000033381 + 2 C : 0.000246494 -0.000069654 -0.000077452 + 3 C : 0.000185550 -0.000036010 0.000090172 + 4 C : 0.000037990 -0.000006331 0.000027893 + 5 C : -0.000075625 0.000045517 0.000242062 + 6 C : -0.000206668 0.000063450 0.000110612 + 7 C : -0.000216251 0.000034997 -0.000168085 + 8 C : -0.000288918 0.000047867 -0.000214586 + 9 H : 0.000057653 -0.000014728 -0.000003990 + 10 H : 0.000068410 -0.000015644 0.000011829 + 11 H : 0.000067619 -0.000020246 -0.000031531 + 12 H : 0.000032244 -0.000003678 0.000038989 + 13 H : 0.000035378 -0.000011099 -0.000021081 + 14 H : -0.000027243 0.000015642 0.000080374 + 15 H : -0.000048155 0.000017085 0.000046582 + 16 H : -0.000073540 0.000009858 -0.000075626 + 17 H : -0.000045160 0.000005642 -0.000050178 + 18 H : -0.000057075 0.000009792 -0.000039364 + +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 ... 0.0007770893 +RMS gradient ... 0.0001057485 +MAX gradient ... 0.0003072939 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.023888273 0.005411766 -0.004670013 + 2 C : 0.025720750 -0.008142582 -0.016011827 + 3 C : -0.015396809 0.005520963 0.015342642 + 4 C : 0.015854245 -0.006195270 -0.020309338 + 5 C : -0.043691241 0.011667361 0.007635034 + 6 C : 0.028051658 -0.003110741 0.034675509 + 7 C : 0.009463512 -0.003545615 -0.010955911 + 8 C : 0.003141272 -0.001175891 -0.003631142 + 9 H : -0.012796188 0.003787476 0.005570829 + 10 H : -0.003013074 -0.000828685 -0.014100142 + 11 H : 0.005286670 0.000407040 0.015558106 + 12 H : -0.005839103 0.000196603 -0.011188427 + 13 H : 0.007172633 -0.000341856 0.012809205 + 14 H : -0.004448715 -0.000497990 -0.014471942 + 15 H : 0.012977968 -0.004091287 -0.007950835 + 16 H : -0.013995524 0.003836308 0.003307189 + 17 H : 0.002682834 0.001001243 0.015101682 + 18 H : 0.012717384 -0.003898843 -0.006710620 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001028831 -0.0000173071 -0.0001252520 + +Norm of the Cartesian gradient ... 0.0968528459 +RMS gradient ... 0.0131800029 +MAX gradient ... 0.0436912414 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.414 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.023 sec ( 5.5%) +RI-J Coulomb gradient .... 0.119 sec ( 28.7%) +XC gradient .... 0.240 sec ( 58.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.3 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 .... 69 +Current Energy .... -310.158224195 Eh +Current gradient norm .... 0.096852846 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 .... 0.982887275 +Lowest eigenvalues of augmented Hessian: + -0.018297186 0.016081340 0.016138776 0.016374400 0.026947327 +Length of the computed step .... 0.187415231 +The final length of the internal step .... 0.187415231 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0225621425 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1083715761 RMS(Int)= 1.8528909817 + Iter 5: RMS(Cart)= 0.0000000055 RMS(Int)= 0.0000000027 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0124982156 0.0001000000 NO + MAX gradient 0.0609718755 0.0003000000 NO + RMS step 0.0225621425 0.0020000000 NO + MAX step 0.0743838743 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0394 Max(Angles) 2.50 + Max(Dihed) 0.03 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,C 0) 1.3229 -0.042081 0.0272 1.3502 + 2. B(C 2,C 1) 1.4559 0.000023 -0.0000 1.4559 + 3. B(C 3,C 2) 1.3427 -0.031696 0.0220 1.3647 + 4. B(C 4,C 3) 1.4584 0.003747 -0.0039 1.4545 + 5. B(C 5,C 4) 1.3222 -0.060972 0.0394 1.3616 + 6. B(C 6,C 5) 1.4579 0.000432 -0.0005 1.4575 + 7. B(C 7,C 6) 1.3407 -0.019366 0.0134 1.3540 + 8. B(H 8,C 0) 1.0804 -0.014316 0.0194 1.0998 + 9. B(H 9,C 0) 1.0812 -0.014302 0.0194 1.1006 + 10. B(H 10,C 1) 1.0804 -0.015822 0.0214 1.1018 + 11. B(H 11,C 2) 1.0870 -0.011486 0.0159 1.1029 + 12. B(H 12,C 3) 1.0816 -0.012926 0.0176 1.0992 + 13. B(H 13,C 4) 1.0810 -0.014891 0.0202 1.1012 + 14. B(H 14,C 5) 1.0802 -0.015677 0.0212 1.1014 + 15. B(H 15,C 6) 1.0821 -0.013043 0.0177 1.0998 + 16. B(H 16,C 7) 1.0780 -0.015365 0.0206 1.0986 + 17. B(H 17,C 7) 1.0822 -0.014616 0.0199 1.1021 + 18. A(C 1,C 0,H 8) 121.46 -0.001419 0.24 121.70 + 19. A(H 8,C 0,H 9) 118.04 0.002760 -0.47 117.57 + 20. A(C 1,C 0,H 9) 120.50 -0.001341 0.23 120.73 + 21. A(C 2,C 1,H 10) 120.00 0.011893 -1.73 118.27 + 22. A(C 0,C 1,C 2) 120.28 -0.014692 1.99 122.27 + 23. A(C 0,C 1,H 10) 119.72 0.002799 -0.26 119.46 + 24. A(C 1,C 2,C 3) 122.22 -0.008399 1.16 123.37 + 25. A(C 1,C 2,H 11) 119.68 0.009575 -1.43 118.25 + 26. A(C 3,C 2,H 11) 118.10 -0.001176 0.27 118.37 + 27. A(C 2,C 3,H 12) 116.02 -0.003232 0.58 116.59 + 28. A(C 2,C 3,C 4) 121.28 -0.007778 1.08 122.35 + 29. A(C 4,C 3,H 12) 122.71 0.011010 -1.66 121.05 + 30. A(C 3,C 4,C 5) 123.12 -0.018576 2.50 125.62 + 31. A(C 5,C 4,H 13) 119.34 0.006446 -0.77 118.58 + 32. A(C 3,C 4,H 13) 117.54 0.012130 -1.74 115.80 + 33. A(C 4,C 5,C 6) 123.49 -0.016573 2.23 125.72 + 34. A(C 6,C 5,H 14) 116.74 0.009940 -1.41 115.32 + 35. A(C 4,C 5,H 14) 119.78 0.006632 -0.82 118.96 + 36. A(C 5,C 6,C 7) 122.11 -0.004603 0.65 122.75 + 37. A(C 7,C 6,H 15) 115.83 -0.005029 0.82 116.65 + 38. A(C 5,C 6,H 15) 122.06 0.009632 -1.46 120.59 + 39. A(H 16,C 7,H 17) 117.77 0.001695 -0.29 117.48 + 40. A(C 6,C 7,H 17) 119.42 -0.004214 0.65 120.07 + 41. A(C 6,C 7,H 16) 122.81 0.002519 -0.36 122.45 + 42. D(H 10,C 1,C 0,H 9) -180.00 0.000011 -0.01 -180.01 + 43. D(C 2,C 1,C 0,H 9) 0.00 0.000009 -0.01 -0.01 + 44. D(C 2,C 1,C 0,H 8) -180.00 -0.000001 0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) 0.00 0.000002 -0.00 -0.00 + 46. D(H 11,C 2,C 1,C 0) -0.00 0.000001 -0.00 -0.00 + 47. D(C 3,C 2,C 1,C 0) 180.00 0.000007 -0.01 179.99 + 48. D(H 11,C 2,C 1,H 10) 180.00 -0.000001 0.00 180.00 + 49. D(C 3,C 2,C 1,H 10) -0.00 0.000005 -0.01 -0.01 + 50. D(H 12,C 3,C 2,H 11) 180.00 0.000006 -0.01 179.99 + 51. D(H 12,C 3,C 2,C 1) 0.00 0.000000 0.00 0.00 + 52. D(C 4,C 3,C 2,H 11) -0.00 0.000010 -0.01 -0.01 + 53. D(C 4,C 3,C 2,C 1) -180.00 0.000003 -0.00 -180.00 + 54. D(H 13,C 4,C 3,C 2) 0.00 0.000012 -0.02 -0.02 + 55. D(C 5,C 4,C 3,H 12) 0.00 0.000019 -0.03 -0.03 + 56. D(C 5,C 4,C 3,C 2) -180.00 0.000016 -0.03 -180.03 + 57. D(H 13,C 4,C 3,H 12) -180.00 0.000016 -0.03 -180.03 + 58. D(H 14,C 5,C 4,H 13) -0.00 0.000003 -0.00 -0.00 + 59. D(H 14,C 5,C 4,C 3) 180.00 -0.000001 0.00 180.00 + 60. D(C 6,C 5,C 4,H 13) 180.00 0.000017 -0.02 179.98 + 61. D(C 6,C 5,C 4,C 3) -0.00 0.000013 -0.01 -0.01 + 62. D(H 15,C 6,C 5,H 14) -180.00 0.000003 0.00 -180.00 + 63. D(H 15,C 6,C 5,C 4) 0.00 -0.000010 0.02 0.02 + 64. D(C 7,C 6,C 5,H 14) 0.00 -0.000010 0.02 0.02 + 65. D(C 7,C 6,C 5,C 4) -180.00 -0.000023 0.03 -179.97 + 66. D(H 17,C 7,C 6,H 15) -180.00 -0.000012 0.01 -179.99 + 67. D(H 17,C 7,C 6,C 5) 0.00 0.000001 -0.00 -0.00 + 68. D(H 16,C 7,C 6,H 15) -0.00 0.000002 0.00 -0.00 + 69. D(H 16,C 7,C 6,C 5) 180.00 0.000014 -0.02 179.98 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.519 %) +Internal coordinates : 0.000 s ( 0.498 %) +B/P matrices and projection : 0.001 s (17.846 %) +Hessian update/contruction : 0.000 s ( 3.742 %) +Making the step : 0.000 s ( 7.679 %) +Converting the step to Cartesian: 0.000 s ( 0.952 %) +Storing new data : 0.000 s ( 0.433 %) +Checking convergence : 0.000 s ( 0.368 %) +Final printing : 0.003 s (67.921 %) +Total time : 0.005 s + +Time for energy+gradient : 4.917 s +Time for complete geometry iter : 5.551 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.962592 -0.909250 0.852149 + C 2.783612 -0.686290 0.233046 + C 1.581908 -0.307651 0.962589 + C 0.379341 -0.076766 0.360106 + C -0.807742 0.300568 1.111036 + C -2.037154 0.546562 0.580007 + C -2.382777 0.476056 -0.834115 + C -3.628561 0.734260 -1.297542 + H 4.864639 -1.194892 0.291627 + H 4.051821 -0.809664 1.944601 + H 2.717922 -0.791781 -0.861694 + H 1.647907 -0.202116 2.058401 + H 0.346671 -0.190092 -0.732748 + H -0.677475 0.388943 2.200926 + H -2.862789 0.825745 1.253447 + H -1.624172 0.205100 -1.582904 + H -3.883557 0.679859 -2.364798 + H -4.432188 1.011408 -0.596176 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.488213 -1.718233 1.610327 + 1 C 6.0000 0 12.011 5.260265 -1.296900 0.440394 + 2 C 6.0000 0 12.011 2.989374 -0.581375 1.819030 + 3 C 6.0000 0 12.011 0.716850 -0.145067 0.680502 + 4 C 6.0000 0 12.011 -1.526412 0.567991 2.099554 + 5 C 6.0000 0 12.011 -3.849664 1.032853 1.096054 + 6 C 6.0000 0 12.011 -4.502795 0.899616 -1.576250 + 7 C 6.0000 0 12.011 -6.856986 1.387550 -2.451999 + 8 H 1.0000 0 1.008 9.192835 -2.258018 0.551095 + 9 H 1.0000 0 1.008 7.656832 -1.530043 3.674764 + 10 H 1.0000 0 1.008 5.136129 -1.496250 -1.628365 + 11 H 1.0000 0 1.008 3.114093 -0.381944 3.889815 + 12 H 1.0000 0 1.008 0.655113 -0.359222 -1.384694 + 13 H 1.0000 0 1.008 -1.280242 0.734997 4.159148 + 14 H 1.0000 0 1.008 -5.409888 1.560433 2.368671 + 15 H 1.0000 0 1.008 -3.069241 0.387583 -2.991254 + 16 H 1.0000 0 1.008 -7.338860 1.284748 -4.468820 + 17 H 1.0000 0 1.008 -8.375622 1.911284 -1.126610 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.350182154391 0.00000000 0.00000000 + C 2 1 0 1.455916355157 122.27034026 0.00000000 + C 3 2 1 1.364720792535 123.37424116 179.98852050 + C 4 3 2 1.454456236250 122.35451092 179.99730187 + C 5 4 3 1.361601446159 125.62277014 179.97362617 + C 6 5 4 1.457452299554 125.71738708 0.00000000 + C 7 6 5 1.354034904633 122.75435234 180.03342993 + H 1 2 3 1.099756559136 121.69560727 180.00086528 + H 1 2 3 1.100605471680 120.72959510 0.00000000 + H 2 1 3 1.101770836392 119.46272261 179.99702112 + H 3 2 1 1.102858972341 118.25386225 0.00000000 + H 4 3 2 1.099200204656 116.59420992 0.00000000 + H 5 4 3 1.101199690111 115.80211278 0.00000000 + H 6 5 4 1.101425450109 118.95791553 180.00101988 + H 7 6 5 1.099809861723 120.59328462 0.00000000 + H 8 7 6 1.098643692513 122.45119820 179.98428271 + H 8 7 6 1.102062727951 120.06919297 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.551474502707 0.00000000 0.00000000 + C 2 1 0 2.751283185143 122.27034026 0.00000000 + C 3 2 1 2.578948547159 123.37424116 179.98852050 + C 4 3 2 2.748523960286 122.35451092 179.99730187 + C 5 4 3 2.573053836792 125.62277014 179.97362617 + C 6 5 4 2.754185699411 125.71738708 0.00000000 + C 7 6 5 2.558755145526 122.75435234 180.03342993 + H 1 2 3 2.078238710751 121.69560727 180.00086528 + H 1 2 3 2.079842922970 120.72959510 0.00000000 + H 2 1 3 2.082045143123 119.46272261 179.99702112 + H 3 2 1 2.084101422062 118.25386225 0.00000000 + H 4 3 2 2.077187353149 116.59420992 0.00000000 + H 5 4 3 2.080965833070 115.80211278 0.00000000 + H 6 5 4 2.081392457637 118.95791553 180.00101988 + H 7 6 5 2.078339438042 120.59328462 0.00000000 + H 8 7 6 2.076135697609 122.45119820 179.98428271 + H 8 7 6 2.082596738230 120.06919297 0.00000000 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 162 +Number of shells ... 78 +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 ... 502 + # of shells in Aux-J ... 170 + 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 = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2647 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6819 + la=0 lb=0: 869 shell pairs + la=1 lb=0: 989 shell pairs + la=1 lb=1: 298 shell pairs + la=2 lb=0: 293 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.90 + MB left = 4089.10 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 300.489673623032 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.406e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 80631 +Total number of batches ... 1270 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4480 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -310.1515421758609250 0.00e+00 1.82e-03 1.52e-02 1.89e-02 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.094) - skipping pre-diagonalization + Will do a full diagonalization + 2 -310.1525164280040485 -9.74e-04 1.59e-03 1.27e-02 1.44e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -310.1532138753611321 -6.97e-04 1.12e-03 8.89e-03 1.01e-02 0.700 0.1 + 4 -310.1536878259865375 -4.74e-04 2.65e-03 2.13e-02 7.12e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -310.1547822310110973 -1.09e-03 9.17e-05 6.63e-04 5.45e-04 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -310.1547845170028381 -2.29e-06 6.48e-05 4.66e-04 1.22e-04 0.1 + 7 -310.1547845717488485 -5.47e-08 3.70e-05 2.75e-04 8.95e-05 0.1 + 8 -310.1547850400123139 -4.68e-07 2.66e-05 2.07e-04 5.21e-05 0.1 + 9 -310.1547849373251324 1.03e-07 1.73e-05 1.27e-04 6.81e-05 0.1 + 10 -310.1547850828432615 -1.46e-07 1.19e-05 1.09e-04 1.48e-05 0.1 + 11 -310.1547850648279905 1.80e-08 7.81e-06 6.71e-05 3.14e-05 0.1 + 12 -310.1547850902908863 -2.55e-08 5.06e-06 4.48e-05 7.69e-06 0.1 + 13 -310.1547850829866206 7.30e-09 3.53e-06 2.74e-05 1.45e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15478509134761 Eh -8439.74077 eV + +Components: +Nuclear Repulsion : 300.48967362303159 Eh 8176.73972 eV +Electronic Energy : -610.64445871437920 Eh -16616.48049 eV +One Electron Energy: -1011.35998785158472 Eh -27520.50438 eV +Two Electron Energy: 400.71552913720552 Eh 10904.02390 eV + +Virial components: +Potential Energy : -616.67606312149803 Eh -16780.60879 eV +Kinetic Energy : 306.52127803015043 Eh 8340.86802 eV +Virial Ratio : 2.01185401249971 + +DFT components: +N(Alpha) : 29.000016742259 electrons +N(Beta) : 29.000016742259 electrons +N(Total) : 58.000033484518 electrons +E(X) : -44.602866007202 Eh +E(C) : -1.878329211369 Eh +E(XC) : -46.481195218571 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.3043e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7389e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.5251e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.4479e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4535e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.4349e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.014302738 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.169087828901 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000300341 -0.000070197 0.000037361 + 2 C : 0.000235888 -0.000066497 -0.000072578 + 3 C : 0.000162882 -0.000031247 0.000082334 + 4 C : 0.000047873 -0.000009317 0.000024125 + 5 C : -0.000068417 0.000042258 0.000229548 + 6 C : -0.000197076 0.000060499 0.000105969 + 7 C : -0.000217094 0.000035251 -0.000167773 + 8 C : -0.000276430 0.000046920 -0.000196259 + 9 H : 0.000057302 -0.000014504 -0.000002870 + 10 H : 0.000067734 -0.000015158 0.000014453 + 11 H : 0.000064136 -0.000019370 -0.000031310 + 12 H : 0.000028796 -0.000002840 0.000038638 + 13 H : 0.000035483 -0.000011578 -0.000024699 + 14 H : -0.000026126 0.000014888 0.000076192 + 15 H : -0.000045159 0.000016167 0.000045109 + 16 H : -0.000068607 0.000008668 -0.000075391 + 17 H : -0.000044137 0.000005798 -0.000046729 + 18 H : -0.000057391 0.000010257 -0.000036120 + +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 ... 0.0007445524 +RMS gradient ... 0.0001013208 +MAX gradient ... 0.0003003414 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.006636807 0.001714986 0.000632123 + 2 C : 0.006502367 -0.002698390 -0.009767431 + 3 C : -0.004218803 0.002034037 0.008872709 + 4 C : 0.004980929 -0.002413619 -0.010545291 + 5 C : -0.012651736 0.003880483 0.006833058 + 6 C : 0.005659819 -0.000119044 0.011594783 + 7 C : 0.004494314 -0.001494989 -0.003454716 + 8 C : 0.002504880 -0.000867222 -0.002274124 + 9 H : -0.000718051 0.000139279 -0.000342488 + 10 H : -0.000897040 0.000104806 -0.000991687 + 11 H : 0.002044850 -0.000341743 0.001477933 + 12 H : -0.002396866 0.000458859 -0.001163367 + 13 H : 0.004292364 -0.000794397 0.002300314 + 14 H : -0.000176677 -0.000105214 -0.001364076 + 15 H : 0.000539955 -0.000282345 -0.001357932 + 16 H : -0.004731385 0.000954716 -0.002103583 + 17 H : -0.000192478 0.000144643 0.000912850 + 18 H : 0.001600364 -0.000314849 0.000740923 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001155033 -0.0000083529 -0.0001224663 + +Norm of the Cartesian gradient ... 0.0307612052 +RMS gradient ... 0.0041860698 +MAX gradient ... 0.0126517360 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.411 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.016 sec ( 3.8%) +RI-J Coulomb gradient .... 0.091 sec ( 22.1%) +XC gradient .... 0.262 sec ( 63.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.3 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 .... 69 +Current Energy .... -310.169087829 Eh +Current gradient norm .... 0.030761205 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 .... 0.997062453 +Lowest eigenvalues of augmented Hessian: + -0.001933487 0.016081331 0.016138778 0.016374400 0.026947327 +Length of the computed step .... 0.076818514 +The final length of the internal step .... 0.076818514 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0092478624 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0282951750 RMS(Int)= 0.7564523676 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000972448 +Previously predicted energy change .... -0.009469933 +Actually observed energy change .... -0.010863633 +Ratio of predicted to observed change .... 1.147171146 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0108636335 0.0000050000 NO + RMS gradient 0.0031441436 0.0001000000 NO + MAX gradient 0.0108567401 0.0003000000 NO + RMS step 0.0092478624 0.0020000000 NO + MAX step 0.0239024624 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0108 Max(Angles) 1.37 + Max(Dihed) 0.04 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,C 0) 1.3502 -0.007851 0.0077 1.3579 + 2. B(C 2,C 1) 1.4559 0.005029 -0.0068 1.4491 + 3. B(C 3,C 2) 1.3647 -0.006374 0.0067 1.3714 + 4. B(C 4,C 3) 1.4545 0.007794 -0.0108 1.4436 + 5. B(C 5,C 4) 1.3616 -0.010857 0.0108 1.3724 + 6. B(C 6,C 5) 1.4575 0.005201 -0.0071 1.4503 + 7. B(C 7,C 6) 1.3540 -0.003586 0.0038 1.3578 + 8. B(H 8,C 0) 1.0998 -0.000451 0.0015 1.1013 + 9. B(H 9,C 0) 1.1006 -0.001047 0.0026 1.1032 + 10. B(H 10,C 1) 1.1018 -0.001558 0.0036 1.1053 + 11. B(H 11,C 2) 1.1029 -0.001255 0.0029 1.1057 + 12. B(H 12,C 3) 1.0992 -0.002333 0.0048 1.1040 + 13. B(H 13,C 4) 1.1012 -0.001379 0.0032 1.1044 + 14. B(H 14,C 5) 1.1014 -0.001307 0.0031 1.1045 + 15. B(H 15,C 6) 1.0998 -0.002066 0.0044 1.1042 + 16. B(H 16,C 7) 1.0986 -0.000849 0.0023 1.1009 + 17. B(H 17,C 7) 1.1021 -0.000775 0.0021 1.1042 + 18. A(C 1,C 0,H 8) 121.70 -0.000347 0.09 121.79 + 19. A(H 8,C 0,H 9) 117.57 0.001045 -0.25 117.32 + 20. A(C 1,C 0,H 9) 120.73 -0.000698 0.16 120.89 + 21. A(C 2,C 1,H 10) 118.27 0.005707 -1.16 117.11 + 22. A(C 0,C 1,C 2) 122.27 -0.007220 1.36 123.63 + 23. A(C 0,C 1,H 10) 119.46 0.001513 -0.20 119.26 + 24. A(C 1,C 2,C 3) 123.37 -0.003539 0.69 124.06 + 25. A(C 1,C 2,H 11) 118.25 0.004265 -0.89 117.36 + 26. A(C 3,C 2,H 11) 118.37 -0.000726 0.21 118.58 + 27. A(C 2,C 3,H 12) 116.59 -0.002470 0.58 117.17 + 28. A(C 2,C 3,C 4) 122.35 -0.004092 0.79 123.14 + 29. A(C 4,C 3,H 12) 121.05 0.006562 -1.37 119.68 + 30. A(C 3,C 4,C 5) 125.62 -0.004752 0.93 126.56 + 31. A(C 5,C 4,H 13) 118.58 0.002361 -0.43 118.15 + 32. A(C 3,C 4,H 13) 115.80 0.002391 -0.50 115.30 + 33. A(C 4,C 5,C 6) 125.72 -0.003917 0.77 126.49 + 34. A(C 6,C 5,H 14) 115.32 0.001216 -0.26 115.06 + 35. A(C 4,C 5,H 14) 118.96 0.002701 -0.51 118.45 + 36. A(C 5,C 6,C 7) 122.75 -0.002790 0.54 123.30 + 37. A(C 7,C 6,H 15) 116.65 -0.003637 0.80 117.46 + 38. A(C 5,C 6,H 15) 120.59 0.006427 -1.35 119.25 + 39. A(H 16,C 7,H 17) 117.48 0.000836 -0.20 117.28 + 40. A(C 6,C 7,H 17) 120.07 -0.002527 0.53 120.60 + 41. A(C 6,C 7,H 16) 122.45 0.001691 -0.33 122.12 + 42. D(H 10,C 1,C 0,H 9) 179.99 0.000003 -0.00 179.99 + 43. D(C 2,C 1,C 0,H 9) -0.01 0.000002 -0.00 -0.01 + 44. D(C 2,C 1,C 0,H 8) -180.00 -0.000000 0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) -0.00 0.000000 -0.00 -0.00 + 46. D(H 11,C 2,C 1,C 0) -0.00 -0.000001 0.00 -0.00 + 47. D(C 3,C 2,C 1,C 0) 179.99 0.000002 -0.00 179.98 + 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000001 0.00 -180.00 + 49. D(C 3,C 2,C 1,H 10) -0.01 0.000001 -0.00 -0.01 + 50. D(H 12,C 3,C 2,H 11) 179.99 -0.000001 0.00 179.99 + 51. D(H 12,C 3,C 2,C 1) 0.00 -0.000004 0.01 0.01 + 52. D(C 4,C 3,C 2,H 11) -0.01 0.000001 -0.00 -0.01 + 53. D(C 4,C 3,C 2,C 1) 180.00 -0.000002 0.01 180.00 + 54. D(H 13,C 4,C 3,C 2) -0.02 0.000006 -0.02 -0.04 + 55. D(C 5,C 4,C 3,H 12) -0.03 0.000007 -0.02 -0.05 + 56. D(C 5,C 4,C 3,C 2) 179.97 0.000006 -0.02 179.95 + 57. D(H 13,C 4,C 3,H 12) 179.97 0.000007 -0.02 179.95 + 58. D(H 14,C 5,C 4,H 13) -0.00 -0.000002 0.00 0.00 + 59. D(H 14,C 5,C 4,C 3) -180.00 -0.000002 0.00 -179.99 + 60. D(C 6,C 5,C 4,H 13) 179.98 0.000003 -0.01 179.98 + 61. D(C 6,C 5,C 4,C 3) -0.01 0.000003 -0.01 -0.02 + 62. D(H 15,C 6,C 5,H 14) -180.00 -0.000004 0.02 -179.97 + 63. D(H 15,C 6,C 5,C 4) 0.02 -0.000009 0.03 0.05 + 64. D(C 7,C 6,C 5,H 14) 0.02 -0.000007 0.03 0.05 + 65. D(C 7,C 6,C 5,C 4) -179.97 -0.000013 0.04 -179.93 + 66. D(H 17,C 7,C 6,H 15) -179.99 -0.000003 0.00 -179.98 + 67. D(H 17,C 7,C 6,C 5) -0.00 0.000002 -0.00 -0.00 + 68. D(H 16,C 7,C 6,H 15) -0.00 0.000005 -0.01 -0.01 + 69. D(H 16,C 7,C 6,C 5) 179.98 0.000010 -0.02 179.97 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.649 %) +Internal coordinates : 0.000 s ( 0.728 %) +B/P matrices and projection : 0.005 s (71.410 %) +Hessian update/contruction : 0.001 s ( 8.279 %) +Making the step : 0.001 s (15.213 %) +Converting the step to Cartesian: 0.000 s ( 0.538 %) +Storing new data : 0.000 s ( 0.332 %) +Checking convergence : 0.000 s ( 0.301 %) +Final printing : 0.000 s ( 2.533 %) +Total time : 0.006 s + +Time for energy+gradient : 4.197 s +Time for complete geometry iter : 4.816 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.991634 -0.914751 0.863706 + C 2.798848 -0.687606 0.255727 + C 1.594307 -0.310283 0.967450 + C 0.385529 -0.078504 0.362585 + C -0.802731 0.296751 1.091454 + C -2.043290 0.545478 0.559908 + C -2.409563 0.481517 -0.841938 + C -3.661516 0.742887 -1.297949 + H 4.888833 -1.200354 0.292505 + H 4.097131 -0.818598 1.957626 + H 2.723610 -0.791435 -0.842150 + H 1.664945 -0.205188 2.065909 + H 0.341324 -0.189919 -0.734916 + H -0.676923 0.386676 2.184983 + H -2.863082 0.824690 1.245461 + H -1.642717 0.208324 -1.587932 + H -3.918119 0.688984 -2.367176 + H -4.468224 1.021333 -0.597295 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.543096 -1.728629 1.632168 + 1 C 6.0000 0 12.011 5.289056 -1.299387 0.483253 + 2 C 6.0000 0 12.011 3.012804 -0.586349 1.828215 + 3 C 6.0000 0 12.011 0.728544 -0.148352 0.685186 + 4 C 6.0000 0 12.011 -1.516941 0.560777 2.062549 + 5 C 6.0000 0 12.011 -3.861258 1.030803 1.058074 + 6 C 6.0000 0 12.011 -4.553414 0.909936 -1.591033 + 7 C 6.0000 0 12.011 -6.919262 1.403853 -2.452768 + 8 H 1.0000 0 1.008 9.238556 -2.268341 0.552754 + 9 H 1.0000 0 1.008 7.742455 -1.546926 3.699377 + 10 H 1.0000 0 1.008 5.146878 -1.495595 -1.591432 + 11 H 1.0000 0 1.008 3.146289 -0.387749 3.904002 + 12 H 1.0000 0 1.008 0.645009 -0.358896 -1.388789 + 13 H 1.0000 0 1.008 -1.279200 0.730712 4.129020 + 14 H 1.0000 0 1.008 -5.410441 1.558438 2.353580 + 15 H 1.0000 0 1.008 -3.104286 0.393675 -3.000757 + 16 H 1.0000 0 1.008 -7.404171 1.301992 -4.473314 + 17 H 1.0000 0 1.008 -8.443719 1.930040 -1.128724 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.357929996779 0.00000000 0.00000000 + C 2 1 0 1.449082652787 123.62853755 0.00000000 + C 3 2 1 1.371396311465 124.05970117 179.98391079 + C 4 3 2 1.443616158118 123.14474395 180.00235576 + C 5 4 3 1.372367690687 126.55646072 179.95400260 + C 6 5 4 1.450317555888 126.48937482 0.00000000 + C 7 6 5 1.357809182441 123.29758117 180.07226990 + H 1 2 3 1.101274551303 121.78755768 180.00172423 + H 1 2 3 1.103193383670 120.88927751 0.00000000 + H 2 1 3 1.105338535005 119.26037400 179.99536529 + H 3 2 1 1.105733467934 117.35933229 0.00000000 + H 4 3 2 1.104026512518 117.17348695 0.00000000 + H 5 4 3 1.104409473627 115.29752602 359.95903989 + H 6 5 4 1.104536300310 118.44643566 180.00571154 + H 7 6 5 1.104170946947 119.24552088 0.04864708 + H 8 7 6 1.100907166404 122.11805402 179.96728129 + H 8 7 6 1.104185728334 120.60176260 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.566115802949 0.00000000 0.00000000 + C 2 1 0 2.738369359183 123.62853755 0.00000000 + C 3 2 1 2.591563449739 124.05970117 179.98391079 + C 4 3 2 2.728039181346 123.14474395 180.00235576 + C 5 4 3 2.593399090441 126.55646072 179.95400260 + C 6 5 4 2.740702987846 126.48937482 0.00000000 + C 7 6 5 2.565887496938 123.29758117 180.07226990 + H 1 2 3 2.081107300219 121.78755768 180.00172423 + H 1 2 3 2.084733367890 120.88927751 0.00000000 + H 2 1 3 2.088787116429 119.26037400 179.99536529 + H 3 2 1 2.089533431507 117.35933229 0.00000000 + H 4 3 2 2.086307753248 117.17348695 0.00000000 + H 5 4 3 2.087031444864 115.29752602 359.95903989 + H 6 5 4 2.087271112560 118.44643566 180.00571154 + H 7 6 5 2.086580694762 119.24552088 0.04864708 + H 8 7 6 2.080413043375 122.11805402 179.96728129 + H 8 7 6 2.086608627535 120.60176260 0.00000000 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 162 +Number of shells ... 78 +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 ... 502 + # of shells in Aux-J ... 170 + 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 = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2640 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6793 + la=0 lb=0: 864 shell pairs + la=1 lb=0: 988 shell pairs + la=1 lb=1: 297 shell pairs + la=2 lb=0: 293 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.89 + MB left = 4089.11 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.536003320485 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.565e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.003 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 ... 80652 +Total number of batches ... 1270 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4481 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -310.1556809182271195 0.00e+00 4.55e-04 2.40e-03 4.83e-03 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.090) - skipping pre-diagonalization + Will do a full diagonalization + 2 -310.1557922658295752 -1.11e-04 4.30e-04 2.05e-03 3.69e-03 0.700 0.1 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -310.1558776249746074 -8.54e-05 1.03e-03 4.48e-03 2.60e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -310.1560697813119418 -1.92e-04 1.39e-04 1.14e-03 2.86e-04 0.1 + 5 -310.1560666150261909 3.17e-06 9.89e-05 1.00e-03 4.42e-04 0.1 + 6 -310.1560713302778254 -4.72e-06 6.22e-05 4.98e-04 1.23e-04 0.1 + 7 -310.1560707065312386 6.24e-07 4.08e-05 3.33e-04 1.73e-04 0.1 + 8 -310.1560715568649016 -8.50e-07 1.85e-05 1.88e-04 3.26e-05 0.1 + 9 -310.1560714763323290 8.05e-08 1.27e-05 1.32e-04 6.79e-05 0.1 + 10 -310.1560715727145521 -9.64e-08 3.34e-06 2.59e-05 3.60e-06 0.1 + 11 -310.1560715734446489 -7.30e-10 2.00e-06 1.92e-05 6.54e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15607157172730 Eh -8439.77578 eV + +Components: +Nuclear Repulsion : 299.53600332048512 Eh 8150.78903 eV +Electronic Energy : -609.69207489221230 Eh -16590.56481 eV +One Electron Energy: -1009.44426691851186 Eh -27468.37497 eV +Two Electron Energy: 399.75219202629950 Eh 10877.81016 eV + +Virial components: +Potential Energy : -616.60026976796701 Eh -16778.54635 eV +Kinetic Energy : 306.44419819623971 Eh 8338.77057 eV +Virial Ratio : 2.01211272198115 + +DFT components: +N(Alpha) : 29.000019129198 electrons +N(Beta) : 29.000019129198 electrons +N(Total) : 58.000038258396 electrons +E(X) : -44.585351228536 Eh +E(C) : -1.877271473971 Eh +E(XC) : -46.462622702507 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.3010e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9157e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.9996e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5988e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.5403e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.4242e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.014237435 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.170309006913 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000298618 -0.000069749 0.000036867 + 2 C : 0.000234433 -0.000065831 -0.000069940 + 3 C : 0.000157097 -0.000029958 0.000080961 + 4 C : 0.000050050 -0.000009952 0.000024068 + 5 C : -0.000067737 0.000041454 0.000224435 + 6 C : -0.000193360 0.000059263 0.000103615 + 7 C : -0.000216654 0.000035186 -0.000167149 + 8 C : -0.000273892 0.000046843 -0.000192257 + 9 H : 0.000057089 -0.000014430 -0.000002789 + 10 H : 0.000067431 -0.000015023 0.000014813 + 11 H : 0.000063660 -0.000019162 -0.000030501 + 12 H : 0.000028251 -0.000002703 0.000038526 + 13 H : 0.000034852 -0.000011413 -0.000024288 + 14 H : -0.000025714 0.000014627 0.000074841 + 15 H : -0.000044516 0.000015933 0.000044504 + 16 H : -0.000067918 0.000008591 -0.000074392 + 17 H : -0.000044103 0.000005896 -0.000046004 + 18 H : -0.000057588 0.000010428 -0.000035309 + +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 ... 0.0007356783 +RMS gradient ... 0.0001001131 +MAX gradient ... 0.0002986185 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000083837 0.000172340 0.001404457 + 2 C : -0.000186899 -0.000476844 -0.004691715 + 3 C : 0.000177958 0.000406817 0.004082744 + 4 C : -0.001005851 -0.000165492 -0.003705928 + 5 C : -0.002458457 0.000899553 0.002675052 + 6 C : 0.000463151 0.000225761 0.003029731 + 7 C : 0.002810596 -0.000600085 0.000930993 + 8 C : 0.000281037 -0.000247559 -0.001613629 + 9 H : 0.000568749 -0.000187177 -0.000415814 + 10 H : -0.000244327 0.000117376 0.000530189 + 11 H : 0.000555491 -0.000169192 -0.000301245 + 12 H : -0.000602920 0.000172006 0.000230959 + 13 H : 0.001919939 -0.000496091 -0.000239421 + 14 H : 0.000946911 -0.000203358 0.000305026 + 15 H : -0.001181577 0.000216169 -0.000684727 + 16 H : -0.001387363 0.000129673 -0.002049881 + 17 H : -0.000467421 0.000065312 -0.000497509 + 18 H : -0.000105181 0.000140791 0.001010718 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001243642 0.0000134618 -0.0001403053 + +Norm of the Cartesian gradient ... 0.0103733293 +RMS gradient ... 0.0014116313 +MAX gradient ... 0.0046917147 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.399 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.022 sec ( 5.6%) +RI-J Coulomb gradient .... 0.101 sec ( 25.3%) +XC gradient .... 0.234 sec ( 58.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 69 +Current Energy .... -310.170309007 Eh +Current gradient norm .... 0.010373329 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 .... 0.999229671 +Lowest eigenvalues of augmented Hessian: + -0.000332097 0.016081290 0.016138621 0.016374400 0.026947329 +Length of the computed step .... 0.039273919 +The final length of the internal step .... 0.039273919 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0047280242 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0105443860 RMS(Int)= 0.0047289221 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000166305 +Previously predicted energy change .... -0.000972448 +Actually observed energy change .... -0.001221178 +Ratio of predicted to observed change .... 1.255776823 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0012211780 0.0000050000 NO + RMS gradient 0.0010647151 0.0001000000 NO + MAX gradient 0.0033186497 0.0003000000 NO + RMS step 0.0047280242 0.0020000000 NO + MAX step 0.0157163957 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0051 Max(Angles) 0.90 + Max(Dihed) 0.03 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,C 0) 1.3579 0.000875 0.0008 1.3587 + 2. B(C 2,C 1) 1.4491 0.002352 -0.0042 1.4449 + 3. B(C 3,C 2) 1.3714 0.000528 0.0008 1.3722 + 4. B(C 4,C 3) 1.4436 0.002632 -0.0051 1.4385 + 5. B(C 5,C 4) 1.3724 -0.000434 0.0026 1.3750 + 6. B(C 6,C 5) 1.4503 0.001884 -0.0035 1.4468 + 7. B(C 7,C 6) 1.3578 0.000630 0.0002 1.3580 + 8. B(H 8,C 0) 1.1013 0.000727 -0.0007 1.1006 + 9. B(H 9,C 0) 1.1032 0.000513 -0.0002 1.1030 + 10. B(H 10,C 1) 1.1053 0.000277 0.0004 1.1058 + 11. B(H 11,C 2) 1.1057 0.000208 0.0003 1.1061 + 12. B(H 12,C 3) 1.1040 0.000211 0.0006 1.1046 + 13. B(H 13,C 4) 1.1044 0.000393 0.0001 1.1045 + 14. B(H 14,C 5) 1.1045 0.000506 -0.0001 1.1045 + 15. B(H 15,C 6) 1.1042 0.000390 0.0002 1.1043 + 16. B(H 16,C 7) 1.1009 0.000589 -0.0003 1.1006 + 17. B(H 17,C 7) 1.1042 0.000753 -0.0007 1.1035 + 18. A(C 1,C 0,H 8) 121.79 0.000149 -0.01 121.78 + 19. A(H 8,C 0,H 9) 117.32 0.000242 -0.10 117.23 + 20. A(C 1,C 0,H 9) 120.89 -0.000391 0.11 121.00 + 21. A(C 2,C 1,H 10) 117.11 0.002093 -0.60 116.52 + 22. A(C 0,C 1,C 2) 123.63 -0.002947 0.76 124.39 + 23. A(C 0,C 1,H 10) 119.26 0.000855 -0.16 119.10 + 24. A(C 1,C 2,C 3) 124.06 -0.001089 0.32 124.37 + 25. A(C 1,C 2,H 11) 117.36 0.001208 -0.39 116.97 + 26. A(C 3,C 2,H 11) 118.58 -0.000119 0.07 118.65 + 27. A(C 2,C 3,H 12) 117.17 -0.001114 0.35 117.52 + 28. A(C 2,C 3,C 4) 123.14 -0.001916 0.49 123.63 + 29. A(C 4,C 3,H 12) 119.68 0.003030 -0.84 118.84 + 30. A(C 3,C 4,C 5) 126.56 -0.001120 0.37 126.93 + 31. A(C 5,C 4,H 13) 118.15 0.001537 -0.38 117.77 + 32. A(C 3,C 4,H 13) 115.30 -0.000417 0.01 115.30 + 33. A(C 4,C 5,C 6) 126.49 -0.000792 0.28 126.77 + 34. A(C 6,C 5,H 14) 115.06 -0.000947 0.15 115.22 + 35. A(C 4,C 5,H 14) 118.45 0.001739 -0.44 118.01 + 36. A(C 5,C 6,C 7) 123.30 -0.001530 0.38 123.68 + 37. A(C 7,C 6,H 15) 117.46 -0.001789 0.52 117.98 + 38. A(C 5,C 6,H 15) 119.25 0.003319 -0.90 118.35 + 39. A(H 16,C 7,H 17) 117.28 0.000241 -0.09 117.19 + 40. A(C 6,C 7,H 17) 120.60 -0.001211 0.33 120.94 + 41. A(C 6,C 7,H 16) 122.12 0.000970 -0.25 121.87 + 42. D(H 10,C 1,C 0,H 9) 179.99 -0.000001 0.00 179.99 + 43. D(C 2,C 1,C 0,H 9) -0.01 -0.000002 0.00 -0.01 + 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) -0.00 0.000001 -0.00 -0.00 + 46. D(H 11,C 2,C 1,C 0) -0.00 -0.000000 0.00 0.00 + 47. D(C 3,C 2,C 1,C 0) 179.98 0.000000 -0.00 179.98 + 48. D(H 11,C 2,C 1,H 10) -180.00 -0.000001 0.00 -179.99 + 49. D(C 3,C 2,C 1,H 10) -0.01 -0.000000 0.00 -0.01 + 50. D(H 12,C 3,C 2,H 11) 179.99 -0.000001 0.00 180.00 + 51. D(H 12,C 3,C 2,C 1) 0.01 -0.000002 0.00 0.01 + 52. D(C 4,C 3,C 2,H 11) -0.01 -0.000002 0.00 -0.01 + 53. D(C 4,C 3,C 2,C 1) -180.00 -0.000002 0.01 -179.99 + 54. D(H 13,C 4,C 3,C 2) -0.04 0.000002 -0.01 -0.05 + 55. D(C 5,C 4,C 3,H 12) -0.05 0.000002 -0.01 -0.06 + 56. D(C 5,C 4,C 3,C 2) 179.95 0.000003 -0.01 179.94 + 57. D(H 13,C 4,C 3,H 12) 179.95 0.000001 -0.01 179.94 + 58. D(H 14,C 5,C 4,H 13) 0.00 -0.000002 0.00 0.00 + 59. D(H 14,C 5,C 4,C 3) -179.99 -0.000003 0.01 -179.99 + 60. D(C 6,C 5,C 4,H 13) 179.98 0.000001 -0.00 179.97 + 61. D(C 6,C 5,C 4,C 3) -0.02 0.000000 -0.00 -0.02 + 62. D(H 15,C 6,C 5,H 14) -179.97 -0.000004 0.02 -179.95 + 63. D(H 15,C 6,C 5,C 4) 0.05 -0.000007 0.03 0.08 + 64. D(C 7,C 6,C 5,H 14) 0.05 -0.000003 0.02 0.07 + 65. D(C 7,C 6,C 5,C 4) -179.93 -0.000006 0.03 -179.90 + 66. D(H 17,C 7,C 6,H 15) -179.98 0.000001 -0.00 -179.98 + 67. D(H 17,C 7,C 6,C 5) -0.00 0.000001 -0.00 -0.01 + 68. D(H 16,C 7,C 6,H 15) -0.01 0.000001 -0.00 -0.01 + 69. D(H 16,C 7,C 6,C 5) 179.97 0.000002 -0.00 179.96 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.247 %) +Internal coordinates : 0.000 s ( 0.230 %) +B/P matrices and projection : 0.001 s (22.676 %) +Hessian update/contruction : 0.000 s ( 2.419 %) +Making the step : 0.000 s ( 5.825 %) +Converting the step to Cartesian: 0.000 s ( 0.609 %) +Storing new data : 0.000 s ( 0.296 %) +Checking convergence : 0.000 s ( 0.395 %) +Final printing : 0.004 s (67.286 %) +Total time : 0.006 s + +Time for energy+gradient : 4.033 s +Time for complete geometry iter : 4.654 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.999877 -0.916650 0.862404 + C 2.800924 -0.686972 0.265876 + C 1.597280 -0.310670 0.971169 + C 0.386633 -0.078450 0.368410 + C -0.802240 0.295800 1.086578 + C -2.045123 0.545012 0.553945 + C -2.417140 0.483078 -0.842816 + C -3.668384 0.744612 -1.301146 + H 4.890679 -1.201605 0.282326 + H 4.117778 -0.823568 1.955120 + H 2.718256 -0.789112 -0.832041 + H 1.671471 -0.206247 2.069776 + H 0.333694 -0.187965 -0.729462 + H -0.683519 0.387620 2.180861 + H -2.859552 0.823747 1.245923 + H -1.642235 0.208346 -1.580123 + H -3.918630 0.689085 -2.371451 + H -4.479773 1.023941 -0.607392 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.558672 -1.732217 1.629707 + 1 C 6.0000 0 12.011 5.292979 -1.298189 0.502433 + 2 C 6.0000 0 12.011 3.018423 -0.587081 1.835243 + 3 C 6.0000 0 12.011 0.730630 -0.148250 0.696195 + 4 C 6.0000 0 12.011 -1.516015 0.558981 2.053335 + 5 C 6.0000 0 12.011 -3.864722 1.029923 1.046805 + 6 C 6.0000 0 12.011 -4.567734 0.912886 -1.592692 + 7 C 6.0000 0 12.011 -6.932241 1.407112 -2.458810 + 8 H 1.0000 0 1.008 9.242044 -2.270705 0.533520 + 9 H 1.0000 0 1.008 7.781473 -1.556319 3.694642 + 10 H 1.0000 0 1.008 5.136760 -1.491206 -1.572330 + 11 H 1.0000 0 1.008 3.158623 -0.389750 3.911311 + 12 H 1.0000 0 1.008 0.630589 -0.355203 -1.378484 + 13 H 1.0000 0 1.008 -1.291663 0.732496 4.121230 + 14 H 1.0000 0 1.008 -5.403770 1.556657 2.354453 + 15 H 1.0000 0 1.008 -3.103374 0.393716 -2.985999 + 16 H 1.0000 0 1.008 -7.405137 1.302182 -4.481394 + 17 H 1.0000 0 1.008 -8.465543 1.934968 -1.147804 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.358707764806 0.00000000 0.00000000 + C 2 1 0 1.444921857552 124.38779689 0.00000000 + C 3 2 1 1.372192382951 124.37497154 179.98302988 + C 4 3 2 1.438487835316 123.63498043 180.00765020 + C 5 4 3 1.374976407762 126.92949848 179.94003154 + C 6 5 4 1.446781275985 126.77370215 0.00000000 + C 7 6 5 1.357967617859 123.67798281 180.10037874 + H 1 2 3 1.100553465751 121.77620793 180.00198020 + H 1 2 3 1.102993042937 120.99802188 0.00000000 + H 2 1 3 1.105752660644 119.09676696 179.99375849 + H 3 2 1 1.106050030604 116.97135658 0.00000000 + H 4 3 2 1.104590737594 117.52275034 0.00000000 + H 5 4 3 1.104527427007 115.30358422 359.94824288 + H 6 5 4 1.104455241686 118.00832365 180.01264364 + H 7 6 5 1.104344887060 118.34503812 0.07735681 + H 8 7 6 1.100572399201 121.87181960 179.96312826 + H 8 7 6 1.103481465667 120.93533488 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.567585571516 0.00000000 0.00000000 + C 2 1 0 2.730506595690 124.38779689 0.00000000 + C 3 2 1 2.593067806830 124.37497154 179.98302988 + C 4 3 2 2.718348055724 123.63498043 180.00765020 + C 5 4 3 2.598328851273 126.92949848 179.94003154 + C 6 5 4 2.734020387296 126.77370215 0.00000000 + C 7 6 5 2.566186896488 123.67798281 180.10037874 + H 1 2 3 2.079744646008 121.77620793 180.00198020 + H 1 2 3 2.084354778771 120.99802188 0.00000000 + H 2 1 3 2.089569700472 119.09676696 179.99375849 + H 3 2 1 2.090131648258 116.97135658 0.00000000 + H 4 3 2 2.087373984119 117.52275034 0.00000000 + H 5 4 3 2.087254344448 115.30358422 359.94824288 + H 6 5 4 2.087117933961 118.00832365 180.01264364 + H 7 6 5 2.086909393939 118.34503812 0.07735681 + H 8 7 6 2.079780425043 121.87181960 179.96312826 + H 8 7 6 2.085277763969 120.93533488 0.00000000 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 162 +Number of shells ... 78 +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 ... 502 + # of shells in Aux-J ... 170 + 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 = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2636 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6797 + la=0 lb=0: 864 shell pairs + la=1 lb=0: 986 shell pairs + la=1 lb=1: 296 shell pairs + la=2 lb=0: 292 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.89 + MB left = 4089.11 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.446683128190 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.560e-04 +Time for diagonalization ... 0.002 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.000 sec +Total time needed ... 0.003 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 ... 80654 +Total number of batches ... 1270 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4481 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -310.1561891059268987 0.00e+00 2.00e-04 9.41e-04 3.96e-03 0.700 0.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.089) - skipping pre-diagonalization + Will do a full diagonalization + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -310.1562172396638175 -2.81e-05 6.39e-04 2.93e-03 3.03e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -310.1562865570516010 -6.93e-05 1.15e-04 6.83e-04 1.42e-04 0.1 + 4 -310.1562855945906563 9.62e-07 7.31e-05 6.71e-04 3.02e-04 0.1 + 5 -310.1562875244712245 -1.93e-06 5.73e-05 3.48e-04 1.03e-04 0.1 + 6 -310.1562871298412460 3.95e-07 3.90e-05 3.05e-04 1.72e-04 0.1 + 7 -310.1562877455971261 -6.16e-07 2.67e-05 3.02e-04 4.73e-05 0.1 + 8 -310.1562876240984110 1.21e-07 1.79e-05 2.21e-04 7.74e-05 0.1 + 9 -310.1562877891722678 -1.65e-07 7.69e-06 5.37e-05 1.01e-05 0.1 + 10 -310.1562877850653308 4.11e-09 4.79e-06 4.24e-05 1.47e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15628779091566 Eh -8439.78166 eV + +Components: +Nuclear Repulsion : 299.44668312818982 Eh 8148.35850 eV +Electronic Energy : -609.60297091910547 Eh -16588.14016 eV +One Electron Energy: -1009.25129393650354 Eh -27463.12391 eV +Two Electron Energy: 399.64832301739807 Eh 10874.98374 eV + +Virial components: +Potential Energy : -616.61003445016399 Eh -16778.81206 eV +Kinetic Energy : 306.45374665924828 Eh 8339.03039 eV +Virial Ratio : 2.01208189220080 + +DFT components: +N(Alpha) : 29.000022176215 electrons +N(Beta) : 29.000022176215 electrons +N(Total) : 58.000044352430 electrons +E(X) : -44.588024690155 Eh +E(C) : -1.877416699764 Eh +E(XC) : -46.465441389919 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.1069e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.2377e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.7935e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0305e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4666e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.3769e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.014223420 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.170511211277 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000298309 -0.000069763 0.000035623 + 2 C : 0.000234206 -0.000065620 -0.000068701 + 3 C : 0.000155855 -0.000029652 0.000080909 + 4 C : 0.000050556 -0.000010052 0.000024835 + 5 C : -0.000068344 0.000041349 0.000222585 + 6 C : -0.000191909 0.000058772 0.000102769 + 7 C : -0.000216300 0.000035092 -0.000167002 + 8 C : -0.000273217 0.000046760 -0.000192187 + 9 H : 0.000056976 -0.000014411 -0.000002953 + 10 H : 0.000067286 -0.000014987 0.000014700 + 11 H : 0.000063688 -0.000019103 -0.000029955 + 12 H : 0.000028193 -0.000002676 0.000038574 + 13 H : 0.000034425 -0.000011244 -0.000023519 + 14 H : -0.000025668 0.000014575 0.000074529 + 15 H : -0.000044380 0.000015905 0.000044597 + 16 H : -0.000067970 0.000008664 -0.000073693 + 17 H : -0.000044076 0.000005919 -0.000045888 + 18 H : -0.000057631 0.000010473 -0.000035223 + +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 ... 0.0007333896 +RMS gradient ... 0.0000998017 +MAX gradient ... 0.0002983094 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001243599 -0.000228259 0.000764186 + 2 C : -0.001630690 0.000278189 -0.001126523 + 3 C : 0.001304249 -0.000219730 0.000962071 + 4 C : -0.002262247 0.000504371 -0.000495664 + 5 C : 0.000818339 -0.000166234 0.000351948 + 6 C : -0.000691532 0.000161797 -0.000104428 + 7 C : 0.001467403 -0.000175220 0.001730703 + 8 C : -0.000377078 0.000004334 -0.000827578 + 9 H : 0.000335770 -0.000089462 -0.000054381 + 10 H : -0.000068045 0.000051046 0.000316273 + 11 H : -0.000030620 -0.000018667 -0.000254316 + 12 H : 0.000124688 -0.000012961 0.000187937 + 13 H : 0.000634570 -0.000189185 -0.000304559 + 14 H : 0.000913784 -0.000204609 0.000233019 + 15 H : -0.000930735 0.000163458 -0.000592810 + 16 H : -0.000401617 0.000003323 -0.000937711 + 17 H : -0.000285394 0.000048390 -0.000260441 + 18 H : -0.000164443 0.000089417 0.000412273 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001300853 0.0000411759 -0.0001552474 + +Norm of the Cartesian gradient ... 0.0051259984 +RMS gradient ... 0.0006975600 +MAX gradient ... 0.0022622470 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.384 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 4.3%) +RI-J Coulomb gradient .... 0.090 sec ( 23.5%) +XC gradient .... 0.245 sec ( 63.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 69 +Current Energy .... -310.170511211 Eh +Current gradient norm .... 0.005125998 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 .... 0.999857730 +Lowest eigenvalues of augmented Hessian: + -0.000060185 0.016081323 0.016138306 0.016374396 0.026947323 +Length of the computed step .... 0.016870106 +The final length of the internal step .... 0.016870106 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0020309220 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0070156344 RMS(Int)= 0.0020292349 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000030101 +Previously predicted energy change .... -0.000166305 +Actually observed energy change .... -0.000202204 +Ratio of predicted to observed change .... 1.215867148 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002022044 0.0000050000 NO + RMS gradient 0.0005404480 0.0001000000 NO + MAX gradient 0.0018301005 0.0003000000 NO + RMS step 0.0020309220 0.0020000000 NO + MAX step 0.0074320019 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 0.43 + Max(Dihed) 0.01 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,C 0) 1.3587 0.001830 -0.0011 1.3576 + 2. B(C 2,C 1) 1.4449 0.000047 -0.0007 1.4442 + 3. B(C 3,C 2) 1.3722 0.001520 -0.0010 1.3712 + 4. B(C 4,C 3) 1.4385 -0.000309 -0.0005 1.4380 + 5. B(C 5,C 4) 1.3750 0.001529 -0.0004 1.3746 + 6. B(C 6,C 5) 1.4468 -0.000170 -0.0004 1.4464 + 7. B(C 7,C 6) 1.3580 0.001017 -0.0007 1.3573 + 8. B(H 8,C 0) 1.1006 0.000323 -0.0005 1.1001 + 9. B(H 9,C 0) 1.1030 0.000311 -0.0004 1.1026 + 10. B(H 10,C 1) 1.1058 0.000256 -0.0002 1.1056 + 11. B(H 11,C 2) 1.1061 0.000194 -0.0001 1.1059 + 12. B(H 12,C 3) 1.1046 0.000291 -0.0002 1.1044 + 13. B(H 13,C 4) 1.1045 0.000312 -0.0003 1.1042 + 14. B(H 14,C 5) 1.1045 0.000356 -0.0004 1.1040 + 15. B(H 15,C 6) 1.1043 0.000344 -0.0004 1.1040 + 16. B(H 16,C 7) 1.1006 0.000317 -0.0004 1.1002 + 17. B(H 17,C 7) 1.1035 0.000402 -0.0006 1.1029 + 18. A(C 1,C 0,H 8) 121.78 0.000266 -0.05 121.73 + 19. A(H 8,C 0,H 9) 117.23 -0.000023 -0.02 117.21 + 20. A(C 1,C 0,H 9) 121.00 -0.000242 0.07 121.06 + 21. A(C 2,C 1,H 10) 116.52 0.000368 -0.18 116.33 + 22. A(C 0,C 1,C 2) 124.39 -0.000762 0.28 124.67 + 23. A(C 0,C 1,H 10) 119.10 0.000394 -0.09 119.00 + 24. A(C 1,C 2,C 3) 124.37 -0.000015 0.07 124.44 + 25. A(C 1,C 2,H 11) 116.97 -0.000113 -0.06 116.91 + 26. A(C 3,C 2,H 11) 118.65 0.000128 -0.01 118.64 + 27. A(C 2,C 3,H 12) 117.52 -0.000385 0.15 117.67 + 28. A(C 2,C 3,C 4) 123.63 -0.000625 0.20 123.84 + 29. A(C 4,C 3,H 12) 118.84 0.001010 -0.35 118.49 + 30. A(C 3,C 4,C 5) 126.93 0.000130 0.06 126.99 + 31. A(C 5,C 4,H 13) 117.77 0.000888 -0.25 117.52 + 32. A(C 3,C 4,H 13) 115.30 -0.001017 0.18 115.49 + 33. A(C 4,C 5,C 6) 126.77 0.000214 0.03 126.80 + 34. A(C 6,C 5,H 14) 115.22 -0.001211 0.25 115.47 + 35. A(C 4,C 5,H 14) 118.01 0.000997 -0.28 117.73 + 36. A(C 5,C 6,C 7) 123.68 -0.000658 0.19 123.87 + 37. A(C 7,C 6,H 15) 117.98 -0.000673 0.24 118.21 + 38. A(C 5,C 6,H 15) 118.35 0.001331 -0.43 117.92 + 39. A(H 16,C 7,H 17) 117.19 -0.000014 -0.01 117.18 + 40. A(C 6,C 7,H 17) 120.94 -0.000444 0.15 121.08 + 41. A(C 6,C 7,H 16) 121.87 0.000458 -0.13 121.74 + 42. D(H 10,C 1,C 0,H 9) 179.99 -0.000002 0.00 179.99 + 43. D(C 2,C 1,C 0,H 9) -0.01 -0.000003 0.00 -0.00 + 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) -0.00 0.000000 -0.00 -0.01 + 46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 + 47. D(C 3,C 2,C 1,C 0) 179.98 -0.000001 0.00 179.99 + 48. D(H 11,C 2,C 1,H 10) -179.99 -0.000001 0.00 -179.99 + 49. D(C 3,C 2,C 1,H 10) -0.01 -0.000001 0.00 -0.01 + 50. D(H 12,C 3,C 2,H 11) 180.00 -0.000001 0.00 180.00 + 51. D(H 12,C 3,C 2,C 1) 0.01 -0.000000 0.00 0.01 + 52. D(C 4,C 3,C 2,H 11) -0.01 -0.000001 0.00 -0.01 + 53. D(C 4,C 3,C 2,C 1) -179.99 -0.000001 0.00 -179.99 + 54. D(H 13,C 4,C 3,C 2) -0.05 -0.000000 -0.00 -0.05 + 55. D(C 5,C 4,C 3,H 12) -0.06 -0.000000 -0.00 -0.07 + 56. D(C 5,C 4,C 3,C 2) 179.94 0.000000 -0.00 179.94 + 57. D(H 13,C 4,C 3,H 12) 179.94 -0.000001 0.00 179.94 + 58. D(H 14,C 5,C 4,H 13) 0.00 -0.000001 0.00 0.01 + 59. D(H 14,C 5,C 4,C 3) -179.99 -0.000002 0.00 -179.98 + 60. D(C 6,C 5,C 4,H 13) 179.97 -0.000001 -0.00 179.97 + 61. D(C 6,C 5,C 4,C 3) -0.02 -0.000001 0.00 -0.02 + 62. D(H 15,C 6,C 5,H 14) -179.95 -0.000002 0.01 -179.94 + 63. D(H 15,C 6,C 5,C 4) 0.08 -0.000003 0.01 0.09 + 64. D(C 7,C 6,C 5,H 14) 0.07 -0.000001 0.01 0.08 + 65. D(C 7,C 6,C 5,C 4) -179.90 -0.000001 0.01 -179.89 + 66. D(H 17,C 7,C 6,H 15) -179.98 0.000001 -0.00 -179.98 + 67. D(H 17,C 7,C 6,C 5) -0.01 0.000000 0.00 -0.01 + 68. D(H 16,C 7,C 6,H 15) -0.01 0.000000 -0.00 -0.02 + 69. D(H 16,C 7,C 6,C 5) 179.96 -0.000001 0.00 179.96 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.367 %) +Internal coordinates : 0.000 s ( 0.302 %) +B/P matrices and projection : 0.000 s ( 9.666 %) +Hessian update/contruction : 0.000 s ( 3.064 %) +Making the step : 0.000 s ( 7.724 %) +Converting the step to Cartesian: 0.000 s ( 0.734 %) +Storing new data : 0.000 s ( 0.345 %) +Checking convergence : 0.000 s ( 0.453 %) +Final printing : 0.004 s (77.346 %) +Total time : 0.005 s + +Time for energy+gradient : 3.997 s +Time for complete geometry iter : 4.624 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 4.000413 -0.917206 0.857898 + C 2.799532 -0.686309 0.268168 + C 1.596758 -0.310280 0.973575 + C 0.386085 -0.077859 0.373121 + C -0.803865 0.296343 1.088541 + C -2.045900 0.545222 0.554844 + C -2.417159 0.483091 -0.841724 + C -3.666124 0.743782 -1.304635 + H 4.887226 -1.201725 0.272428 + H 4.125037 -0.826011 1.949653 + H 2.713070 -0.787414 -0.829399 + H 1.672398 -0.206247 2.071997 + H 0.328707 -0.186256 -0.724437 + H -0.690765 0.389610 2.182984 + H -2.857301 0.823612 1.249862 + H -1.636720 0.207459 -1.572295 + H -3.909962 0.686509 -2.375928 + H -4.481433 1.023680 -0.616693 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.559685 -1.733269 1.621192 + 1 C 6.0000 0 12.011 5.290349 -1.296936 0.506763 + 2 C 6.0000 0 12.011 3.017435 -0.586343 1.839789 + 3 C 6.0000 0 12.011 0.729596 -0.147132 0.705097 + 4 C 6.0000 0 12.011 -1.519085 0.560008 2.057044 + 5 C 6.0000 0 12.011 -3.866191 1.030321 1.048503 + 6 C 6.0000 0 12.011 -4.567768 0.912909 -1.590629 + 7 C 6.0000 0 12.011 -6.927971 1.405545 -2.465402 + 8 H 1.0000 0 1.008 9.235519 -2.270931 0.514814 + 9 H 1.0000 0 1.008 7.795190 -1.560935 3.684311 + 10 H 1.0000 0 1.008 5.126959 -1.487997 -1.567337 + 11 H 1.0000 0 1.008 3.160375 -0.389751 3.915506 + 12 H 1.0000 0 1.008 0.621166 -0.351973 -1.368988 + 13 H 1.0000 0 1.008 -1.305357 0.736256 4.125241 + 14 H 1.0000 0 1.008 -5.399516 1.556402 2.361897 + 15 H 1.0000 0 1.008 -3.092952 0.392041 -2.971207 + 16 H 1.0000 0 1.008 -7.388757 1.297314 -4.489853 + 17 H 1.0000 0 1.008 -8.468681 1.934474 -1.165381 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.357649112957 0.00000000 0.00000000 + C 2 1 0 1.444182462724 124.66556082 0.00000000 + C 3 2 1 1.371237100393 124.44154889 179.98527144 + C 4 3 2 1.437997012240 123.83892736 180.01053588 + C 5 4 3 1.374563121464 126.98968354 179.93714963 + C 6 5 4 1.446408293872 126.80111464 0.00000000 + C 7 6 5 1.357262007663 123.86617475 180.11202962 + H 1 2 3 1.100074211012 121.72628748 180.00188767 + H 1 2 3 1.102622901682 121.06449480 0.00000000 + H 2 1 3 1.105599663331 119.00204914 179.99291338 + H 3 2 1 1.105927159964 116.91465621 0.00000000 + H 4 3 2 1.104389706148 117.67258622 0.00000000 + H 5 4 3 1.104217079257 115.48846641 359.94759508 + H 6 5 4 1.104048182927 117.73019484 180.01701673 + H 7 6 5 1.103988966502 117.91921592 0.09117318 + H 8 7 6 1.100184726692 121.73932760 179.96350835 + H 8 7 6 1.102875713664 121.08256097 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.565585009450 0.00000000 0.00000000 + C 2 1 0 2.729109341960 124.66556082 0.00000000 + C 3 2 1 2.591262584415 124.44154889 179.98527144 + C 4 3 2 2.717420534531 123.83892736 180.01053588 + C 5 4 3 2.597547853355 126.98968354 179.93714963 + C 6 5 4 2.733315553250 126.80111464 0.00000000 + C 7 6 5 2.564853486459 123.86617475 180.11202962 + H 1 2 3 2.078838985803 121.72628748 180.00188767 + H 1 2 3 2.083655313169 121.06449480 0.00000000 + H 2 1 3 2.089280577451 119.00204914 179.99291338 + H 3 2 1 2.089899456397 116.91465621 0.00000000 + H 4 3 2 2.086994089742 117.67258622 0.00000000 + H 5 4 3 2.086667872195 115.48846641 359.94759508 + H 6 5 4 2.086348704386 117.73019484 180.01701673 + H 7 6 5 2.086236801560 117.91921592 0.09117318 + H 8 7 6 2.079047830171 121.73932760 179.96350835 + H 8 7 6 2.084133058577 121.08256097 0.00000000 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 162 +Number of shells ... 78 +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 ... 502 + # of shells in Aux-J ... 170 + 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 = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2636 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6799 + la=0 lb=0: 864 shell pairs + la=1 lb=0: 986 shell pairs + la=1 lb=1: 296 shell pairs + la=2 lb=0: 292 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.89 + MB left = 4089.11 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.512219144853 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.549e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 80653 +Total number of batches ... 1270 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4481 +Grids setup in 0.2 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------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 -310.1562986455004420 0.00e+00 3.12e-04 1.73e-03 9.75e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -310.1563262064859146 -2.76e-05 9.82e-05 4.55e-04 1.02e-04 0.1 + 3 -310.1563270875859644 -8.81e-07 6.81e-05 5.73e-04 1.34e-04 0.1 + 4 -310.1563269243008563 1.63e-07 5.15e-05 3.11e-04 1.40e-04 0.1 + 5 -310.1563274907323375 -5.66e-07 3.48e-05 2.22e-04 5.63e-05 0.1 + 6 -310.1563273965604139 9.42e-08 2.42e-05 2.17e-04 9.16e-05 0.1 + 7 -310.1563275719203148 -1.75e-07 1.71e-05 1.28e-04 2.73e-05 0.1 + 8 -310.1563275422948891 2.96e-08 1.16e-05 9.49e-05 3.74e-05 0.1 + 9 -310.1563275945013629 -5.22e-08 6.13e-06 6.63e-05 9.26e-06 0.1 + 10 -310.1563275837976335 1.07e-08 4.37e-06 4.17e-05 2.20e-05 0.1 + 11 -310.1563275961531190 -1.24e-08 2.27e-06 2.13e-05 3.04e-06 0.1 + 12 -310.1563275986843564 -2.53e-09 1.47e-06 1.37e-05 4.93e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15632759711980 Eh -8439.78274 eV + +Components: +Nuclear Repulsion : 299.51221914485268 Eh 8150.14183 eV +Electronic Energy : -609.66854674197248 Eh -16589.92457 eV +One Electron Energy: -1009.37700905081294 Eh -27466.54479 eV +Two Electron Energy: 399.70846230884047 Eh 10876.62022 eV + +Virial components: +Potential Energy : -616.62415129690567 Eh -16779.19619 eV +Kinetic Energy : 306.46782369978587 Eh 8339.41345 eV +Virial Ratio : 2.01203553395200 + +DFT components: +N(Alpha) : 29.000024533820 electrons +N(Beta) : 29.000024533820 electrons +N(Total) : 58.000049067640 electrons +E(X) : -44.591485365512 Eh +E(C) : -1.877608089268 Eh +E(XC) : -46.469093454780 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.5312e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3728e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4677e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.2045e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.9318e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.4575e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.014223938 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.170551535564 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000298410 -0.000069894 0.000034591 + 2 C : 0.000234178 -0.000065568 -0.000068413 + 3 C : 0.000156175 -0.000029693 0.000081218 + 4 C : 0.000050481 -0.000009968 0.000025514 + 5 C : -0.000068977 0.000041480 0.000222479 + 6 C : -0.000191596 0.000058689 0.000102847 + 7 C : -0.000216018 0.000034988 -0.000167135 + 8 C : -0.000273124 0.000046638 -0.000193298 + 9 H : 0.000056909 -0.000014411 -0.000003121 + 10 H : 0.000067238 -0.000014994 0.000014525 + 11 H : 0.000063798 -0.000019103 -0.000029761 + 12 H : 0.000028201 -0.000002661 0.000038717 + 13 H : 0.000034281 -0.000011153 -0.000022996 + 14 H : -0.000025762 0.000014609 0.000074636 + 15 H : -0.000044384 0.000015945 0.000044964 + 16 H : -0.000068159 0.000008730 -0.000073413 + 17 H : -0.000044027 0.000005903 -0.000045974 + 18 H : -0.000057624 0.000010463 -0.000035381 + +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 ... 0.0007336330 +RMS gradient ... 0.0000998348 +MAX gradient ... 0.0002984096 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000741549 -0.000172899 0.000131359 + 2 C : -0.000945020 0.000257546 0.000210836 + 3 C : 0.000829168 -0.000227597 -0.000174658 + 4 C : -0.001376273 0.000374256 0.000303497 + 5 C : 0.000687102 -0.000197269 -0.000235296 + 6 C : -0.000350896 0.000045223 -0.000373492 + 7 C : 0.000580221 -0.000024230 0.001073425 + 8 C : -0.000278944 0.000034847 -0.000341060 + 9 H : 0.000076560 -0.000009659 0.000089984 + 10 H : -0.000051077 0.000016204 0.000051009 + 11 H : -0.000100238 0.000020515 -0.000054658 + 12 H : 0.000208495 -0.000050518 0.000044444 + 13 H : 0.000180882 -0.000055273 -0.000101650 + 14 H : 0.000521823 -0.000129268 0.000035528 + 15 H : -0.000435909 0.000060035 -0.000417692 + 16 H : -0.000147101 0.000007583 -0.000301681 + 17 H : -0.000118150 0.000035590 -0.000001939 + 18 H : -0.000022192 0.000014914 0.000062044 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001328314 0.0000615394 -0.0001634918 + +Norm of the Cartesian gradient ... 0.0028161776 +RMS gradient ... 0.0003832332 +MAX gradient ... 0.0013762730 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.447 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.022 sec ( 5.0%) +RI-J Coulomb gradient .... 0.125 sec ( 27.9%) +XC gradient .... 0.268 sec ( 60.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 69 +Current Energy .... -310.170551536 Eh +Current gradient norm .... 0.002816178 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 .... 0.999947725 +Lowest eigenvalues of augmented Hessian: + -0.000019973 0.016081357 0.016138312 0.016374317 0.026947317 +Length of the computed step .... 0.010225417 +The final length of the internal step .... 0.010225417 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0012309956 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0055039841 RMS(Int)= 0.0012303263 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000009988 +Previously predicted energy change .... -0.000030101 +Actually observed energy change .... -0.000040324 +Ratio of predicted to observed change .... 1.339621094 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000403243 0.0000050000 NO + RMS gradient 0.0002840356 0.0001000000 NO + MAX gradient 0.0008473690 0.0003000000 NO + RMS step 0.0012309956 0.0020000000 YES + MAX step 0.0039379375 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.23 + Max(Dihed) 0.00 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,C 0) 1.3576 0.000826 -0.0009 1.3567 + 2. B(C 2,C 1) 1.4442 -0.000473 0.0004 1.4446 + 3. B(C 3,C 2) 1.3712 0.000831 -0.0010 1.3703 + 4. B(C 4,C 3) 1.4380 -0.000654 0.0007 1.4387 + 5. B(C 5,C 4) 1.3746 0.000847 -0.0007 1.3738 + 6. B(C 6,C 5) 1.4464 -0.000476 0.0005 1.4469 + 7. B(C 7,C 6) 1.3573 0.000498 -0.0006 1.3566 + 8. B(H 8,C 0) 1.1001 0.000015 -0.0001 1.1000 + 9. B(H 9,C 0) 1.1026 0.000047 -0.0001 1.1025 + 10. B(H 10,C 1) 1.1056 0.000059 -0.0001 1.1055 + 11. B(H 11,C 2) 1.1059 0.000054 -0.0001 1.1058 + 12. B(H 12,C 3) 1.1044 0.000097 -0.0002 1.1042 + 13. B(H 13,C 4) 1.1042 0.000077 -0.0002 1.1040 + 14. B(H 14,C 5) 1.1040 0.000072 -0.0002 1.1039 + 15. B(H 15,C 6) 1.1040 0.000095 -0.0002 1.1038 + 16. B(H 16,C 7) 1.1002 0.000027 -0.0001 1.1001 + 17. B(H 17,C 7) 1.1029 0.000058 -0.0002 1.1027 + 18. A(C 1,C 0,H 8) 121.73 0.000205 -0.06 121.67 + 19. A(H 8,C 0,H 9) 117.21 -0.000042 0.00 117.21 + 20. A(C 1,C 0,H 9) 121.06 -0.000164 0.05 121.12 + 21. A(C 2,C 1,H 10) 116.33 -0.000094 -0.04 116.29 + 22. A(C 0,C 1,C 2) 124.67 -0.000018 0.09 124.75 + 23. A(C 0,C 1,H 10) 119.00 0.000112 -0.05 118.95 + 24. A(C 1,C 2,C 3) 124.44 0.000227 -0.02 124.42 + 25. A(C 1,C 2,H 11) 116.91 -0.000335 0.05 116.96 + 26. A(C 3,C 2,H 11) 118.64 0.000108 -0.03 118.62 + 27. A(C 2,C 3,H 12) 117.67 -0.000152 0.08 117.75 + 28. A(C 2,C 3,C 4) 123.84 -0.000097 0.08 123.92 + 29. A(C 4,C 3,H 12) 118.49 0.000249 -0.16 118.33 + 30. A(C 3,C 4,C 5) 126.99 0.000241 -0.02 126.97 + 31. A(C 5,C 4,H 13) 117.52 0.000435 -0.17 117.36 + 32. A(C 3,C 4,H 13) 115.49 -0.000676 0.19 115.68 + 33. A(C 4,C 5,C 6) 126.80 0.000245 -0.03 126.77 + 34. A(C 6,C 5,H 14) 115.47 -0.000752 0.23 115.69 + 35. A(C 4,C 5,H 14) 117.73 0.000507 -0.19 117.54 + 36. A(C 5,C 6,C 7) 123.87 -0.000226 0.10 123.97 + 37. A(C 7,C 6,H 15) 118.21 -0.000223 0.12 118.34 + 38. A(C 5,C 6,H 15) 117.92 0.000449 -0.22 117.70 + 39. A(H 16,C 7,H 17) 117.18 -0.000060 0.01 117.19 + 40. A(C 6,C 7,H 17) 121.08 -0.000127 0.07 121.15 + 41. A(C 6,C 7,H 16) 121.74 0.000188 -0.08 121.66 + 42. D(H 10,C 1,C 0,H 9) 179.99 -0.000002 0.00 179.99 + 43. D(C 2,C 1,C 0,H 9) -0.00 -0.000002 0.00 0.00 + 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) -0.01 0.000000 -0.00 -0.01 + 46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.00 + 47. D(C 3,C 2,C 1,C 0) 179.99 -0.000001 0.00 179.99 + 48. D(H 11,C 2,C 1,H 10) -179.99 -0.000000 0.00 -179.99 + 49. D(C 3,C 2,C 1,H 10) -0.01 -0.000001 0.00 -0.00 + 50. D(H 12,C 3,C 2,H 11) 180.00 -0.000000 0.00 180.00 + 51. D(H 12,C 3,C 2,C 1) 0.01 0.000000 -0.00 0.01 + 52. D(C 4,C 3,C 2,H 11) -0.01 -0.000000 0.00 -0.00 + 53. D(C 4,C 3,C 2,C 1) -179.99 -0.000000 0.00 -179.99 + 54. D(H 13,C 4,C 3,C 2) -0.05 -0.000001 0.00 -0.05 + 55. D(C 5,C 4,C 3,H 12) -0.07 -0.000001 0.00 -0.06 + 56. D(C 5,C 4,C 3,C 2) 179.94 -0.000001 0.00 179.94 + 57. D(H 13,C 4,C 3,H 12) 179.94 -0.000001 0.00 179.95 + 58. D(H 14,C 5,C 4,H 13) 0.01 -0.000000 0.00 0.01 + 59. D(H 14,C 5,C 4,C 3) -179.98 -0.000001 0.00 -179.98 + 60. D(C 6,C 5,C 4,H 13) 179.97 -0.000001 0.00 179.97 + 61. D(C 6,C 5,C 4,C 3) -0.02 -0.000001 0.00 -0.02 + 62. D(H 15,C 6,C 5,H 14) -179.94 -0.000001 0.00 -179.94 + 63. D(H 15,C 6,C 5,C 4) 0.09 -0.000000 0.00 0.10 + 64. D(C 7,C 6,C 5,H 14) 0.08 0.000000 0.00 0.08 + 65. D(C 7,C 6,C 5,C 4) -179.89 0.000000 0.00 -179.89 + 66. D(H 17,C 7,C 6,H 15) -179.98 0.000000 -0.00 -179.99 + 67. D(H 17,C 7,C 6,C 5) -0.01 -0.000000 0.00 -0.00 + 68. D(H 16,C 7,C 6,H 15) -0.02 -0.000000 -0.00 -0.02 + 69. D(H 16,C 7,C 6,C 5) 179.96 -0.000001 0.00 179.97 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.341 %) +Internal coordinates : 0.000 s ( 0.321 %) +B/P matrices and projection : 0.002 s (35.017 %) +Hessian update/contruction : 0.000 s ( 3.307 %) +Making the step : 0.000 s ( 7.396 %) +Converting the step to Cartesian: 0.000 s ( 0.681 %) +Storing new data : 0.000 s ( 0.401 %) +Checking convergence : 0.000 s ( 0.401 %) +Final printing : 0.003 s (52.115 %) +Total time : 0.005 s + +Time for energy+gradient : 4.364 s +Time for complete geometry iter : 4.995 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.999534 -0.917458 0.854019 + C 2.797976 -0.685865 0.268051 + C 1.595733 -0.309807 0.975264 + C 0.385435 -0.077284 0.376313 + C -0.805490 0.297103 1.091481 + C -2.046429 0.545595 0.556945 + C -2.415822 0.482832 -0.840650 + C -3.662865 0.742645 -1.307425 + H 4.884014 -1.201745 0.265133 + H 4.128046 -0.827476 1.945284 + H 2.709500 -0.786315 -0.829317 + H 1.671780 -0.205967 2.073579 + H 0.325635 -0.184994 -0.721004 + H -0.696455 0.391404 2.186069 + H -2.855970 0.823757 1.253921 + H -1.631646 0.206666 -1.566677 + H -3.901928 0.684009 -2.379614 + H -4.481052 1.022902 -0.623414 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.558023 -1.733744 1.613862 + 1 C 6.0000 0 12.011 5.287409 -1.296097 0.506543 + 2 C 6.0000 0 12.011 3.015499 -0.585451 1.842983 + 3 C 6.0000 0 12.011 0.728367 -0.146045 0.711129 + 4 C 6.0000 0 12.011 -1.522156 0.561443 2.062600 + 5 C 6.0000 0 12.011 -3.867191 1.031025 1.052473 + 6 C 6.0000 0 12.011 -4.565242 0.912420 -1.588598 + 7 C 6.0000 0 12.011 -6.921811 1.403396 -2.470676 + 8 H 1.0000 0 1.008 9.229448 -2.270969 0.501028 + 9 H 1.0000 0 1.008 7.800876 -1.563703 3.676054 + 10 H 1.0000 0 1.008 5.120214 -1.485921 -1.567181 + 11 H 1.0000 0 1.008 3.159207 -0.389222 3.918496 + 12 H 1.0000 0 1.008 0.615362 -0.349588 -1.362501 + 13 H 1.0000 0 1.008 -1.316110 0.739647 4.131071 + 14 H 1.0000 0 1.008 -5.397001 1.556675 2.369567 + 15 H 1.0000 0 1.008 -3.083365 0.390543 -2.960590 + 16 H 1.0000 0 1.008 -7.373575 1.292589 -4.496818 + 17 H 1.0000 0 1.008 -8.467961 1.933005 -1.178081 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.356736408030 0.00000000 0.00000000 + C 2 1 0 1.444630976607 124.75241298 0.00000000 + C 3 2 1 1.370267106141 124.41962798 179.98928113 + C 4 3 2 1.438726045622 123.91810856 180.01117604 + C 5 4 3 1.373829333941 126.96693863 179.93954811 + C 6 5 4 1.446948883390 126.76713004 0.00000000 + C 7 6 5 1.356649527028 123.96506707 180.11442787 + H 1 2 3 1.099959697126 121.66992496 180.00171515 + H 1 2 3 1.102484006148 121.11796788 0.00000000 + H 2 1 3 1.105501679975 118.95258832 179.99270700 + H 3 2 1 1.105830206437 116.96409314 0.00000000 + H 4 3 2 1.104211326699 117.75278185 0.00000000 + H 5 4 3 1.104039890811 115.67750921 359.95086239 + H 6 5 4 1.103859506576 117.53855226 180.01911894 + H 7 6 5 1.103772685445 117.69819880 0.09565594 + H 8 7 6 1.100080624629 121.66084612 179.96528762 + H 8 7 6 1.102653890766 121.15186856 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.563860247096 0.00000000 0.00000000 + C 2 1 0 2.729956910367 124.75241298 0.00000000 + C 3 2 1 2.589429560928 124.41962798 179.98928113 + C 4 3 2 2.718798207965 123.91810856 180.01117604 + C 5 4 3 2.596161195896 126.96693863 179.93954811 + C 6 5 4 2.734337119391 126.76713004 0.00000000 + C 7 6 5 2.563696065796 123.96506707 180.11442787 + H 1 2 3 2.078622585919 121.66992496 180.00171515 + H 1 2 3 2.083392838648 121.11796788 0.00000000 + H 2 1 3 2.089095415744 118.95258832 179.99270700 + H 3 2 1 2.089716240783 116.96409314 0.00000000 + H 4 3 2 2.086657001435 117.75278185 0.00000000 + H 5 4 3 2.086333034556 115.67750921 359.95086239 + H 6 5 4 2.085992157754 117.53855226 180.01911894 + H 7 6 5 2.085828089593 117.69819880 0.09565594 + H 8 7 6 2.078851105781 121.66084612 179.96528762 + H 8 7 6 2.083713874051 121.15186856 0.00000000 + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - 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 ... 162 +Number of shells ... 78 +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 ... 502 + # of shells in Aux-J ... 170 + 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 = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2637 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6801 + la=0 lb=0: 864 shell pairs + la=1 lb=0: 986 shell pairs + la=1 lb=1: 297 shell pairs + la=2 lb=0: 292 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.89 + MB left = 4089.11 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.559993509815 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.549e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 80654 +Total number of batches ... 1270 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4481 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +Occupation numbers will be reassigned to an Aufbau configuration + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +----------------------------------------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 -310.1563229662432946 0.00e+00 2.02e-04 1.15e-03 9.95e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -310.1563362658573055 -1.33e-05 6.99e-05 2.89e-04 1.10e-04 0.1 + 3 -310.1563367342834567 -4.68e-07 5.48e-05 3.45e-04 1.49e-04 0.1 + 4 -310.1563365576764113 1.77e-07 4.13e-05 2.30e-04 1.87e-04 0.1 + 5 -310.1563370398538950 -4.82e-07 1.89e-05 1.32e-04 2.55e-05 0.1 + 6 -310.1563369904021670 4.95e-08 1.33e-05 1.10e-04 5.86e-05 0.1 + 7 -310.1563370595574156 -6.92e-08 9.91e-06 7.69e-05 1.84e-05 0.1 + 8 -310.1563370459040812 1.37e-08 6.79e-06 6.23e-05 2.62e-05 0.1 + 9 -310.1563370653381639 -1.94e-08 3.91e-06 3.88e-05 5.50e-06 0.1 + 10 -310.1563370597475000 5.59e-09 2.68e-06 2.75e-05 1.08e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15633706504678 Eh -8439.78300 eV + +Components: +Nuclear Repulsion : 299.55999350981466 Eh 8151.44183 eV +Electronic Energy : -609.71633057486156 Eh -16591.22484 eV +One Electron Energy: -1009.47151253262871 Eh -27469.11636 eV +Two Electron Energy: 399.75518195776721 Eh 10877.89152 eV + +Virial components: +Potential Energy : -616.63074224636819 Eh -16779.37554 eV +Kinetic Energy : 306.47440518132140 Eh 8339.59254 eV +Virial Ratio : 2.01201383156792 + +DFT components: +N(Alpha) : 29.000026157638 electrons +N(Beta) : 29.000026157638 electrons +N(Total) : 58.000052315275 electrons +E(X) : -44.593063428960 Eh +E(C) : -1.877691300360 Eh +E(XC) : -46.470754729320 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.5907e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7525e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6771e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4881e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0812e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6154e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.014226069 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.170563133721 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000298553 -0.000070021 0.000033873 + 2 C : 0.000234151 -0.000065556 -0.000068436 + 3 C : 0.000156663 -0.000029774 0.000081532 + 4 C : 0.000050340 -0.000009868 0.000025972 + 5 C : -0.000069422 0.000041628 0.000222773 + 6 C : -0.000191583 0.000058715 0.000103122 + 7 C : -0.000215807 0.000034902 -0.000167319 + 8 C : -0.000273129 0.000046518 -0.000194356 + 9 H : 0.000056867 -0.000014415 -0.000003242 + 10 H : 0.000067228 -0.000015010 0.000014401 + 11 H : 0.000063882 -0.000019115 -0.000029721 + 12 H : 0.000028189 -0.000002643 0.000038870 + 13 H : 0.000034249 -0.000011102 -0.000022673 + 14 H : -0.000025862 0.000014654 0.000074797 + 15 H : -0.000044404 0.000015991 0.000045329 + 16 H : -0.000068317 0.000008773 -0.000073304 + 17 H : -0.000043982 0.000005879 -0.000046073 + 18 H : -0.000057615 0.000010443 -0.000035544 + +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 ... 0.0007342917 +RMS gradient ... 0.0000999245 +MAX gradient ... 0.0002985529 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000087717 -0.000047667 -0.000213544 + 2 C : -0.000068281 0.000072606 0.000502429 + 3 C : 0.000081009 -0.000069516 -0.000428653 + 4 C : -0.000247764 0.000097454 0.000326170 + 5 C : -0.000018489 -0.000022414 -0.000238081 + 6 C : 0.000131851 -0.000036201 -0.000022223 + 7 C : 0.000018320 0.000024866 0.000238322 + 8 C : -0.000027230 0.000007026 -0.000031425 + 9 H : -0.000027923 0.000014915 0.000080920 + 10 H : -0.000040724 0.000002002 -0.000040126 + 11 H : -0.000042227 0.000014586 0.000024401 + 12 H : 0.000111747 -0.000033432 -0.000012445 + 13 H : 0.000010181 -0.000000239 0.000012689 + 14 H : 0.000141981 -0.000043744 -0.000044563 + 15 H : -0.000081014 -0.000000313 -0.000168050 + 16 H : -0.000035733 0.000012124 0.000002910 + 17 H : -0.000019327 0.000018354 0.000067215 + 18 H : 0.000025905 -0.000010411 -0.000055947 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001340372 0.0000746888 -0.0001682260 + +Norm of the Cartesian gradient ... 0.0009609698 +RMS gradient ... 0.0001307714 +MAX gradient ... 0.0005024287 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.446 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.024 sec ( 5.3%) +RI-J Coulomb gradient .... 0.119 sec ( 26.7%) +XC gradient .... 0.271 sec ( 60.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 29.2 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 .... 69 +Current Energy .... -310.170563134 Eh +Current gradient norm .... 0.000960970 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 .... 0.999996511 +Lowest eigenvalues of augmented Hessian: + -0.000001741 0.016081150 0.016138610 0.016374149 0.026947328 +Length of the computed step .... 0.002641669 +The final length of the internal step .... 0.002641669 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0003180195 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0010954165 RMS(Int)= 0.0003180225 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000870 +Previously predicted energy change .... -0.000009988 +Actually observed energy change .... -0.000011598 +Ratio of predicted to observed change .... 1.161264961 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000115982 0.0000050000 NO + RMS gradient 0.0000863887 0.0001000000 YES + MAX gradient 0.0002678501 0.0003000000 YES + RMS step 0.0003180195 0.0020000000 YES + MAX step 0.0011025232 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.06 + Max(Dihed) 0.00 Max(Improp) 0.00 + --------------------------------------------------------------------- + + Everything but the energy has converged. However, the energy + appears to be close enough to convergence to make sure that the + final evaluation at the new geometry represents the equilibrium energy. + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3567 -0.000051 -0.0001 1.3567 + 2. B(C 2,C 1) 1.4446 -0.000268 0.0004 1.4450 + 3. B(C 3,C 2) 1.3703 0.000061 -0.0002 1.3701 + 4. B(C 4,C 3) 1.4387 -0.000256 0.0004 1.4391 + 5. B(C 5,C 4) 1.3738 -0.000020 -0.0001 1.3737 + 6. B(C 6,C 5) 1.4469 -0.000201 0.0003 1.4472 + 7. B(C 7,C 6) 1.3566 0.000029 -0.0001 1.3566 + 8. B(H 8,C 0) 1.1000 -0.000071 0.0001 1.1000 + 9. B(H 9,C 0) 1.1025 -0.000043 0.0000 1.1025 + 10. B(H 10,C 1) 1.1055 -0.000023 0.0000 1.1055 + 11. B(H 11,C 2) 1.1058 -0.000007 -0.0000 1.1058 + 12. B(H 12,C 3) 1.1042 -0.000013 -0.0000 1.1042 + 13. B(H 13,C 4) 1.1040 -0.000034 0.0000 1.1041 + 14. B(H 14,C 5) 1.1039 -0.000047 0.0000 1.1039 + 15. B(H 15,C 6) 1.1038 -0.000029 0.0000 1.1038 + 16. B(H 16,C 7) 1.1001 -0.000061 0.0001 1.1001 + 17. B(H 17,C 7) 1.1027 -0.000058 0.0000 1.1027 + 18. A(C 1,C 0,H 8) 121.67 0.000100 -0.02 121.65 + 19. A(H 8,C 0,H 9) 117.21 -0.000011 0.00 117.22 + 20. A(C 1,C 0,H 9) 121.12 -0.000088 0.02 121.14 + 21. A(C 2,C 1,H 10) 116.29 -0.000141 0.02 116.32 + 22. A(C 0,C 1,C 2) 124.75 0.000187 -0.02 124.73 + 23. A(C 0,C 1,H 10) 118.95 -0.000046 0.00 118.95 + 24. A(C 1,C 2,C 3) 124.42 0.000182 -0.03 124.39 + 25. A(C 1,C 2,H 11) 116.96 -0.000213 0.04 117.01 + 26. A(C 3,C 2,H 11) 118.62 0.000030 -0.01 118.61 + 27. A(C 2,C 3,H 12) 117.75 -0.000060 0.02 117.77 + 28. A(C 2,C 3,C 4) 123.92 0.000099 -0.01 123.91 + 29. A(C 4,C 3,H 12) 118.33 -0.000039 -0.01 118.32 + 30. A(C 3,C 4,C 5) 126.97 0.000079 -0.02 126.95 + 31. A(C 5,C 4,H 13) 117.36 0.000118 -0.04 117.32 + 32. A(C 3,C 4,H 13) 115.68 -0.000197 0.05 115.73 + 33. A(C 4,C 5,C 6) 126.77 0.000068 -0.02 126.75 + 34. A(C 6,C 5,H 14) 115.69 -0.000223 0.06 115.76 + 35. A(C 4,C 5,H 14) 117.54 0.000155 -0.05 117.49 + 36. A(C 5,C 6,C 7) 123.97 -0.000001 0.01 123.97 + 37. A(C 7,C 6,H 15) 118.34 -0.000023 0.01 118.35 + 38. A(C 5,C 6,H 15) 117.70 0.000024 -0.02 117.67 + 39. A(H 16,C 7,H 17) 117.19 -0.000043 0.01 117.20 + 40. A(C 6,C 7,H 17) 121.15 0.000014 0.00 121.15 + 41. A(C 6,C 7,H 16) 121.66 0.000029 -0.01 121.65 + 42. D(H 10,C 1,C 0,H 9) 179.99 -0.000000 0.00 179.99 + 43. D(C 2,C 1,C 0,H 9) 0.00 -0.000000 0.00 0.00 + 44. D(C 2,C 1,C 0,H 8) -180.00 0.000000 -0.00 -180.00 + 45. D(H 10,C 1,C 0,H 8) -0.01 -0.000000 0.00 -0.01 + 46. D(H 11,C 2,C 1,C 0) 0.00 -0.000000 0.00 0.01 + 47. D(C 3,C 2,C 1,C 0) 179.99 -0.000001 0.00 179.99 + 48. D(H 11,C 2,C 1,H 10) -179.99 -0.000000 0.00 -179.99 + 49. D(C 3,C 2,C 1,H 10) -0.00 -0.000000 0.00 -0.00 + 50. D(H 12,C 3,C 2,H 11) 180.00 0.000000 -0.00 180.00 + 51. D(H 12,C 3,C 2,C 1) 0.01 0.000000 -0.00 0.01 + 52. D(C 4,C 3,C 2,H 11) -0.00 0.000000 -0.00 -0.00 + 53. D(C 4,C 3,C 2,C 1) -179.99 0.000000 -0.00 -179.99 + 54. D(H 13,C 4,C 3,C 2) -0.05 -0.000000 0.00 -0.05 + 55. D(C 5,C 4,C 3,H 12) -0.06 -0.000001 0.00 -0.06 + 56. D(C 5,C 4,C 3,C 2) 179.94 -0.000001 0.00 179.94 + 57. D(H 13,C 4,C 3,H 12) 179.95 -0.000000 0.00 179.95 + 58. D(H 14,C 5,C 4,H 13) 0.01 -0.000000 0.00 0.01 + 59. D(H 14,C 5,C 4,C 3) -179.98 0.000000 -0.00 -179.98 + 60. D(C 6,C 5,C 4,H 13) 179.97 -0.000001 0.00 179.97 + 61. D(C 6,C 5,C 4,C 3) -0.02 -0.000001 0.00 -0.01 + 62. D(H 15,C 6,C 5,H 14) -179.94 0.000000 -0.00 -179.94 + 63. D(H 15,C 6,C 5,C 4) 0.10 0.000001 -0.00 0.09 + 64. D(C 7,C 6,C 5,H 14) 0.08 0.000000 -0.00 0.08 + 65. D(C 7,C 6,C 5,C 4) -179.89 0.000001 -0.00 -179.89 + 66. D(H 17,C 7,C 6,H 15) -179.99 -0.000000 -0.00 -179.99 + 67. D(H 17,C 7,C 6,C 5) -0.00 -0.000000 0.00 -0.00 + 68. D(H 16,C 7,C 6,H 15) -0.02 -0.000000 0.00 -0.02 + 69. D(H 16,C 7,C 6,C 5) 179.97 -0.000001 0.00 179.97 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.294 %) +Internal coordinates : 0.000 s ( 0.316 %) +B/P matrices and projection : 0.000 s ( 9.340 %) +Hessian update/contruction : 0.000 s ( 3.366 %) +Making the step : 0.000 s ( 6.815 %) +Converting the step to Cartesian: 0.000 s ( 0.610 %) +Storing new data : 0.000 s ( 0.337 %) +Checking convergence : 0.000 s ( 0.463 %) +Final printing : 0.004 s (78.439 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 6 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.999173 -0.917502 0.853330 + C 2.797630 -0.685809 0.267552 + C 1.595488 -0.309679 0.975636 + C 0.385357 -0.077152 0.376722 + C -0.805779 0.297311 1.092264 + C -2.046554 0.545728 0.557559 + C -2.415398 0.482757 -0.840474 + C -3.662107 0.742336 -1.307991 + H 4.883391 -1.201784 0.263904 + H 4.128186 -0.827734 1.944584 + H 2.708997 -0.786151 -0.829814 + H 1.671297 -0.205824 2.073947 + H 0.325283 -0.184747 -0.720572 + H -0.697611 0.391827 2.186932 + H -2.855672 0.823832 1.255097 + H -1.630573 0.206541 -1.565785 + H -3.900316 0.683428 -2.380417 + H -4.480796 1.022622 -0.624517 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.557341 -1.733828 1.612560 + 1 C 6.0000 0 12.011 5.286755 -1.295991 0.505600 + 2 C 6.0000 0 12.011 3.015036 -0.585208 1.843684 + 3 C 6.0000 0 12.011 0.728219 -0.145797 0.711902 + 4 C 6.0000 0 12.011 -1.522702 0.561835 2.064079 + 5 C 6.0000 0 12.011 -3.867427 1.031277 1.053633 + 6 C 6.0000 0 12.011 -4.564440 0.912279 -1.588265 + 7 C 6.0000 0 12.011 -6.920380 1.402812 -2.471745 + 8 H 1.0000 0 1.008 9.228272 -2.271042 0.498707 + 9 H 1.0000 0 1.008 7.801141 -1.564190 3.674732 + 10 H 1.0000 0 1.008 5.119263 -1.485611 -1.568121 + 11 H 1.0000 0 1.008 3.158294 -0.388951 3.919192 + 12 H 1.0000 0 1.008 0.614695 -0.349121 -1.361685 + 13 H 1.0000 0 1.008 -1.318294 0.740446 4.132703 + 14 H 1.0000 0 1.008 -5.396439 1.556818 2.371790 + 15 H 1.0000 0 1.008 -3.081336 0.390306 -2.958904 + 16 H 1.0000 0 1.008 -7.370529 1.291491 -4.498336 + 17 H 1.0000 0 1.008 -8.467477 1.932475 -1.180167 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.356658249120 0.00000000 0.00000000 + C 2 1 0 1.444991817228 124.72839144 0.00000000 + C 3 2 1 1.370103412249 124.38647990 179.99144464 + C 4 3 2 1.439106337954 123.90831021 180.01034049 + C 5 4 3 1.373733204668 126.94902205 179.94216106 + C 6 5 4 1.447240592612 126.75003884 0.00000000 + C 7 6 5 1.356553774358 123.97391540 180.11166927 + H 1 2 3 1.100037105531 121.64671569 180.00158007 + H 1 2 3 1.102514627954 121.13810218 0.00000000 + H 2 1 3 1.105502594129 118.95409313 179.99294117 + H 3 2 1 1.105812557983 117.00802740 0.00000000 + H 4 3 2 1.104192794349 117.76945833 0.00000000 + H 5 4 3 1.104053331754 115.73249007 359.95312674 + H 6 5 4 1.103890648291 117.49247399 180.01894728 + H 7 6 5 1.103776375944 117.67454272 0.09343601 + H 8 7 6 1.100141455730 121.64810207 179.96632926 + H 8 7 6 1.102699969813 121.15454676 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.563712548163 0.00000000 0.00000000 + C 2 1 0 2.730638800319 124.72839144 0.00000000 + C 3 2 1 2.589120224302 124.38647990 179.99144464 + C 4 3 2 2.719516856323 123.90831021 180.01034049 + C 5 4 3 2.595979537896 126.94902205 179.94216106 + C 6 5 4 2.734888369931 126.75003884 0.00000000 + C 7 6 5 2.563515119474 123.97391540 180.11166927 + H 1 2 3 2.078768866605 121.64671569 180.00158007 + H 1 2 3 2.083450705475 121.13810218 0.00000000 + H 2 1 3 2.089097143243 118.95409313 179.99294117 + H 3 2 1 2.089682890039 117.00802740 0.00000000 + H 4 3 2 2.086621980369 117.76945833 0.00000000 + H 5 4 3 2.086358434258 115.73249007 359.95312674 + H 6 5 4 2.086051007067 117.49247399 180.01894728 + H 7 6 5 2.085835063626 117.67454272 0.09343601 + H 8 7 6 2.078966059904 121.64810207 179.96632926 + H 8 7 6 2.083800950830 121.15454676 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + 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 ... 162 +Number of shells ... 78 +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 ... 502 + # of shells in Aux-J ... 170 + 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 = 78 + => 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 ... 3081 +Shell pairs after pre-screening ... 2637 +Total number of primitive shell pairs ... 10865 +Primitive shell pairs kept ... 6801 + la=0 lb=0: 864 shell pairs + la=1 lb=0: 986 shell pairs + la=1 lb=1: 297 shell pairs + la=2 lb=0: 292 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 162 fit in memory +:Max Core in MB = 4096.00 + MB in use = 6.89 + MB left = 4089.11 + MB needed = 0.40 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.558391581123 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.555e-04 +Time for diagonalization ... 0.002 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 ... 0.003 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 ... 80654 +Total number of batches ... 1270 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4481 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.3 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 20.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + 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 .... 502 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 58 + Basis Dimension Dim .... 162 + Nuclear Repulsion ENuc .... 299.5583915811 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + 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 -310.1563372030732353 0.00e+00 4.83e-05 2.82e-04 3.18e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 2 -310.1563377198468743 -5.17e-07 1.92e-05 7.42e-05 3.45e-05 0.1 + 3 -310.1563377435955999 -2.37e-08 1.43e-05 1.04e-04 4.29e-05 0.1 + 4 -310.1563377389230709 4.67e-09 1.14e-05 5.33e-05 4.84e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.15633776238076 Eh -8439.78302 eV + +Components: +Nuclear Repulsion : 299.55839158112349 Eh 8151.39824 eV +Electronic Energy : -609.71472934350425 Eh -16591.18126 eV +One Electron Energy: -1009.46916878904187 Eh -27469.05258 eV +Two Electron Energy: 399.75443944553763 Eh 10877.87132 eV + +Virial components: +Potential Energy : -616.62967002628886 Eh -16779.34637 eV +Kinetic Energy : 306.47333226390811 Eh 8339.56335 eV +Virial Ratio : 2.01201737675271 + +DFT components: +N(Alpha) : 29.000026409665 electrons +N(Beta) : 29.000026409665 electrons +N(Total) : 58.000052819330 electrons +E(X) : -44.592803974669 Eh +E(C) : -1.877673588087 Eh +E(XC) : -46.470477562757 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.6725e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.3264e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1361e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7505e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.8421e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.4923e-04 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.908037 -269.6114 + 1 2.0000 -9.907888 -269.6073 + 2 2.0000 -9.907821 -269.6055 + 3 2.0000 -9.907545 -269.5980 + 4 2.0000 -9.907509 -269.5970 + 5 2.0000 -9.906823 -269.5783 + 6 2.0000 -9.901888 -269.4441 + 7 2.0000 -9.901531 -269.4344 + 8 2.0000 -0.742568 -20.2063 + 9 2.0000 -0.717522 -19.5248 + 10 2.0000 -0.680008 -18.5040 + 11 2.0000 -0.635530 -17.2936 + 12 2.0000 -0.561956 -15.2916 + 13 2.0000 -0.523370 -14.2416 + 14 2.0000 -0.495686 -13.4883 + 15 2.0000 -0.473622 -12.8879 + 16 2.0000 -0.435464 -11.8496 + 17 2.0000 -0.420547 -11.4437 + 18 2.0000 -0.394454 -10.7336 + 19 2.0000 -0.373891 -10.1741 + 20 2.0000 -0.351797 -9.5729 + 21 2.0000 -0.339286 -9.2325 + 22 2.0000 -0.331400 -9.0178 + 23 2.0000 -0.314659 -8.5623 + 24 2.0000 -0.311640 -8.4802 + 25 2.0000 -0.294923 -8.0253 + 26 2.0000 -0.285080 -7.7574 + 27 2.0000 -0.239746 -6.5238 + 28 2.0000 -0.183533 -4.9942 + 29 0.0000 -0.094358 -2.5676 + 30 0.0000 -0.032829 -0.8933 + 31 0.0000 0.022802 0.6205 + 32 0.0000 0.032951 0.8966 + 33 0.0000 0.062771 1.7081 + 34 0.0000 0.064476 1.7545 + 35 0.0000 0.065216 1.7746 + 36 0.0000 0.068943 1.8760 + 37 0.0000 0.078946 2.1482 + 38 0.0000 0.105584 2.8731 + 39 0.0000 0.109406 2.9771 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.048218 + 1 C : -0.014847 + 2 C : -0.004971 + 3 C : 0.002123 + 4 C : -0.000119 + 5 C : -0.005584 + 6 C : -0.013700 + 7 C : -0.048073 + 8 H : 0.036620 + 9 H : 0.029271 + 10 H : 0.004619 + 11 H : -0.003386 + 12 H : -0.000153 + 13 H : -0.003085 + 14 H : -0.003504 + 15 H : 0.008051 + 16 H : 0.035113 + 17 H : 0.029844 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.138593 s : 3.138593 + pz : 0.924222 p : 2.887396 + px : 0.965729 + py : 0.997446 + dz2 : 0.006358 d : 0.022229 + dxz : 0.007282 + dyz : 0.001172 + dx2y2 : 0.003554 + dxy : 0.003862 + + 1 C s : 3.153052 s : 3.153052 + pz : 0.916544 p : 2.828914 + px : 0.940770 + py : 0.971600 + dz2 : 0.008742 d : 0.032881 + dxz : 0.008916 + dyz : 0.002130 + dx2y2 : 0.005824 + dxy : 0.007271 + + 2 C s : 3.185415 s : 3.185415 + pz : 0.895811 p : 2.787910 + px : 0.917973 + py : 0.974126 + dz2 : 0.008479 d : 0.031646 + dxz : 0.008679 + dyz : 0.002098 + dx2y2 : 0.005584 + dxy : 0.006806 + + 3 C s : 3.166630 s : 3.166630 + pz : 0.904057 p : 2.799412 + px : 0.917062 + py : 0.978293 + dz2 : 0.008611 d : 0.031835 + dxz : 0.008549 + dyz : 0.002157 + dx2y2 : 0.005634 + dxy : 0.006885 + + 4 C s : 3.159229 s : 3.159229 + pz : 0.881766 p : 2.809137 + px : 0.941061 + py : 0.986309 + dz2 : 0.008331 d : 0.031754 + dxz : 0.008467 + dyz : 0.001974 + dx2y2 : 0.005858 + dxy : 0.007124 + + 5 C s : 3.155516 s : 3.155516 + pz : 0.897822 p : 2.818711 + px : 0.936764 + py : 0.984126 + dz2 : 0.007400 d : 0.031357 + dxz : 0.011187 + dyz : 0.004439 + dx2y2 : 0.003685 + dxy : 0.004646 + + 6 C s : 3.141952 s : 3.141952 + pz : 0.938097 p : 2.838954 + px : 0.932742 + py : 0.968115 + dz2 : 0.007564 d : 0.032794 + dxz : 0.011670 + dyz : 0.004658 + dx2y2 : 0.003898 + dxy : 0.005004 + + 7 C s : 3.142542 s : 3.142542 + pz : 0.921723 p : 2.883177 + px : 0.967335 + py : 0.994119 + dz2 : 0.005423 d : 0.022355 + dxz : 0.008240 + dyz : 0.001073 + dx2y2 : 0.003590 + dxy : 0.004029 + + 8 H s : 0.940183 s : 0.940183 + pz : 0.007026 p : 0.023197 + px : 0.010415 + py : 0.005756 + + 9 H s : 0.947568 s : 0.947568 + pz : 0.013649 p : 0.023161 + px : 0.004447 + py : 0.005064 + + 10 H s : 0.973139 s : 0.973139 + pz : 0.013858 p : 0.022242 + px : 0.003784 + py : 0.004599 + + 11 H s : 0.980962 s : 0.980962 + pz : 0.013935 p : 0.022424 + px : 0.003782 + py : 0.004708 + + 12 H s : 0.977468 s : 0.977468 + pz : 0.013885 p : 0.022686 + px : 0.004009 + py : 0.004791 + + 13 H s : 0.980704 s : 0.980704 + pz : 0.013782 p : 0.022381 + px : 0.003815 + py : 0.004784 + + 14 H s : 0.981151 s : 0.981151 + pz : 0.007647 p : 0.022353 + px : 0.009283 + py : 0.005423 + + 15 H s : 0.969460 s : 0.969460 + pz : 0.008184 p : 0.022490 + px : 0.009075 + py : 0.005230 + + 16 H s : 0.941682 s : 0.941682 + pz : 0.013416 p : 0.023205 + px : 0.004666 + py : 0.005122 + + 17 H s : 0.947009 s : 0.947009 + pz : 0.007964 p : 0.023148 + px : 0.009595 + py : 0.005589 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.053581 + 1 C : -0.038226 + 2 C : -0.026665 + 3 C : -0.032326 + 4 C : -0.035203 + 5 C : -0.033977 + 6 C : -0.037976 + 7 C : -0.049821 + 8 H : 0.030331 + 9 H : 0.027389 + 10 H : 0.033093 + 11 H : 0.031129 + 12 H : 0.029492 + 13 H : 0.034192 + 14 H : 0.033589 + 15 H : 0.031545 + 16 H : 0.029920 + 17 H : 0.027095 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.901511 s : 2.901511 + pz : 1.049663 p : 3.089889 + px : 1.055939 + py : 0.984287 + dz2 : 0.018469 d : 0.062181 + dxz : 0.022111 + dyz : 0.002809 + dx2y2 : 0.010237 + dxy : 0.008555 + + 1 C s : 2.878297 s : 2.878297 + pz : 1.049750 p : 3.070897 + px : 1.060014 + py : 0.961132 + dz2 : 0.024554 d : 0.089032 + dxz : 0.027378 + dyz : 0.004684 + dx2y2 : 0.015937 + dxy : 0.016478 + + 2 C s : 2.879264 s : 2.879264 + pz : 1.048278 p : 3.061514 + px : 1.046103 + py : 0.967133 + dz2 : 0.024293 d : 0.085887 + dxz : 0.026694 + dyz : 0.004614 + dx2y2 : 0.015253 + dxy : 0.015034 + + 3 C s : 2.874397 s : 2.874397 + pz : 1.050802 p : 3.071225 + px : 1.048937 + py : 0.971486 + dz2 : 0.024439 d : 0.086704 + dxz : 0.026738 + dyz : 0.004781 + dx2y2 : 0.015373 + dxy : 0.015373 + + 4 C s : 2.873803 s : 2.873803 + pz : 1.044689 p : 3.074377 + px : 1.053127 + py : 0.976561 + dz2 : 0.024148 d : 0.087023 + dxz : 0.026178 + dyz : 0.004365 + dx2y2 : 0.016205 + dxy : 0.016126 + + 5 C s : 2.876737 s : 2.876737 + pz : 1.042041 p : 3.071724 + px : 1.053564 + py : 0.976120 + dz2 : 0.022134 d : 0.085515 + dxz : 0.033138 + dyz : 0.009729 + dx2y2 : 0.010363 + dxy : 0.010151 + + 6 C s : 2.876693 s : 2.876693 + pz : 1.043765 p : 3.072662 + px : 1.067853 + py : 0.961044 + dz2 : 0.022790 d : 0.088621 + dxz : 0.033265 + dyz : 0.010284 + dx2y2 : 0.011076 + dxy : 0.011207 + + 7 C s : 2.901841 s : 2.901841 + pz : 1.044331 p : 3.085498 + px : 1.059944 + py : 0.981223 + dz2 : 0.016221 d : 0.062482 + dxz : 0.024502 + dyz : 0.002554 + dx2y2 : 0.010258 + dxy : 0.008947 + + 8 H s : 0.901847 s : 0.901847 + pz : 0.020511 p : 0.067822 + px : 0.030228 + py : 0.017083 + + 9 H s : 0.905038 s : 0.905038 + pz : 0.041568 p : 0.067574 + px : 0.011079 + py : 0.014927 + + 10 H s : 0.902481 s : 0.902481 + pz : 0.040990 p : 0.064426 + px : 0.010592 + py : 0.012844 + + 11 H s : 0.903328 s : 0.903328 + pz : 0.041571 p : 0.065543 + px : 0.010448 + py : 0.013523 + + 12 H s : 0.903826 s : 0.903826 + pz : 0.041630 p : 0.066682 + px : 0.011384 + py : 0.013668 + + 13 H s : 0.900218 s : 0.900218 + pz : 0.040979 p : 0.065590 + px : 0.010738 + py : 0.013873 + + 14 H s : 0.900627 s : 0.900627 + pz : 0.023264 p : 0.065784 + px : 0.026721 + py : 0.015799 + + 15 H s : 0.902884 s : 0.902884 + pz : 0.024639 p : 0.065570 + px : 0.026324 + py : 0.014607 + + 16 H s : 0.902392 s : 0.902392 + pz : 0.040683 p : 0.067688 + px : 0.011983 + py : 0.015022 + + 17 H s : 0.905439 s : 0.905439 + pz : 0.023532 p : 0.067466 + px : 0.027375 + py : 0.016558 + + + + ***************************** + * 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 C 6.0482 6.0000 -0.0482 3.9087 3.9087 -0.0000 + 1 C 6.0148 6.0000 -0.0148 4.0107 4.0107 0.0000 + 2 C 6.0050 6.0000 -0.0050 3.8831 3.8831 0.0000 + 3 C 5.9979 6.0000 0.0021 3.8692 3.8692 -0.0000 + 4 C 6.0001 6.0000 -0.0001 3.8976 3.8976 -0.0000 + 5 C 6.0056 6.0000 -0.0056 3.9014 3.9014 -0.0000 + 6 C 6.0137 6.0000 -0.0137 4.0171 4.0171 0.0000 + 7 C 6.0481 6.0000 -0.0481 3.9217 3.9217 0.0000 + 8 H 0.9634 1.0000 0.0366 0.9746 0.9746 -0.0000 + 9 H 0.9707 1.0000 0.0293 0.9830 0.9830 -0.0000 + 10 H 0.9954 1.0000 0.0046 0.9853 0.9853 0.0000 + 11 H 1.0034 1.0000 -0.0034 0.9942 0.9942 -0.0000 + 12 H 1.0002 1.0000 -0.0002 0.9963 0.9963 -0.0000 + 13 H 1.0031 1.0000 -0.0031 0.9843 0.9843 0.0000 + 14 H 1.0035 1.0000 -0.0035 0.9853 0.9853 0.0000 + 15 H 0.9919 1.0000 0.0081 0.9860 0.9860 0.0000 + 16 H 0.9649 1.0000 0.0351 0.9744 0.9744 0.0000 + 17 H 0.9702 1.0000 0.0298 0.9827 0.9827 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8354 B( 0-C , 3-C ) : 0.1190 B( 0-C , 8-H ) : 0.9427 +B( 0-C , 9-H ) : 0.9472 B( 1-C , 2-C ) : 1.1643 B( 1-C , 10-H ) : 0.9556 +B( 2-C , 3-C ) : 1.6220 B( 2-C , 5-C ) : 0.1027 B( 2-C , 11-H ) : 0.9635 +B( 3-C , 4-C ) : 1.1830 B( 3-C , 12-H ) : 0.9508 B( 4-C , 5-C ) : 1.6242 +B( 4-C , 7-C ) : 0.1209 B( 4-C , 13-H ) : 0.9550 B( 5-C , 6-C ) : 1.1743 +B( 5-C , 14-H ) : 0.9505 B( 6-C , 7-C ) : 1.8522 B( 6-C , 15-H ) : 0.9459 +B( 7-C , 16-H ) : 0.9419 B( 7-C , 17-H ) : 0.9492 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 0 sec + +Total time .... 0.847 sec +Sum of individual times .... 0.763 sec ( 90.1%) + +SCF preparation .... 0.408 sec ( 48.1%) +Fock matrix formation .... 0.309 sec ( 36.5%) + Startup .... 0.001 sec ( 0.3% of F) + Split-RI-J .... 0.110 sec ( 35.6% of F) + XC integration .... 0.256 sec ( 82.6% of F) + Basis function eval. .... 0.059 sec ( 23.0% of XC) + Density eval. .... 0.028 sec ( 11.0% of XC) + XC-Functional eval. .... 0.012 sec ( 4.6% of XC) + XC-Potential eval. .... 0.038 sec ( 14.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.003 sec ( 0.4%) +Total Energy calculation .... 0.002 sec ( 0.2%) +Population analysis .... 0.016 sec ( 1.9%) +Orbital Transformation .... 0.004 sec ( 0.5%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.005 sec ( 0.6%) +SOSCF solution .... 0.015 sec ( 1.8%) +Finished LeanSCF after 0.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 9.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.014226461 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.170564223124 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 18 +Number of basis functions ... 162 +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 ... -0.029806 0.015274 0.450914 + +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 : -310.1563377623807582 Eh +Basis : AO + X Y Z +Electronic contribution: -0.280840027 0.144479332 0.711956491 +Nuclear contribution : 0.290752041 -0.148997664 -0.734377635 + ----------------------------------------- +Total Dipole Moment : 0.009912014 -0.004518333 -0.022421144 + ----------------------------------------- +Magnitude (a.u.) : 0.024927316 +Magnitude (Debye) : 0.063360201 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.302266 0.021754 0.020293 +Rotational constants in MHz : 9061.716069 652.164827 608.380325 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.005601 -0.024287 -0.000389 +x,y,z [Debye]: -0.014238 -0.061732 -0.000989 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 7.6 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +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.7019 + +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. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B + +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 ... 29.237 sec (= 0.487 min) +Startup calculation ... 6.617 sec (= 0.110 min) 22.6 % +SCF iterations ... 15.362 sec (= 0.256 min) 52.5 % +Property calculations ... 0.653 sec (= 0.011 min) 2.2 % +SCF Gradient evaluation ... 6.570 sec (= 0.109 min) 22.5 % +Geometry relaxation ... 0.036 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 0 minutes 33 seconds 924 msec diff --git a/Butadien/p_{0,4}/orca_sscc.inp b/Butadien/p_{0,4}/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Butadien/p_{0,4}/orca_sscc.inp @@ -0,0 +1,9 @@ +! PBE pcJ-3 autoaux tightscf + +*xyzfile 0 1 orca_opt.xyz + +%PAL NPROCS 10 END + +%eprnmr + Nuclei = all H {ssall} +end diff --git a/Butadien/p_{0,4}/orca_sscc.out b/Butadien/p_{0,4}/orca_sscc.out new file mode 100644 index 0000000..4557b15 --- /dev/null +++ b/Butadien/p_{0,4}/orca_sscc.out @@ -0,0 +1,3415 @@ + + ***************** + * 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 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) + + + 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 SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids + Copyright (c) 2011-2014, The OpenBLAS Project + + + *********************************** + * Starting time: Thu Aug 27 11:37:27 2026 + * Host name: algochem-pc1 + * Process ID: 23754 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,4} + *********************************** + + + +*************************************** +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> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.999173 -0.917502 0.853330 + C 2.797630 -0.685809 0.267552 + C 1.595488 -0.309679 0.975636 + C 0.385357 -0.077152 0.376722 + C -0.805779 0.297311 1.092264 + C -2.046554 0.545728 0.557559 + C -2.415398 0.482757 -0.840474 + C -3.662107 0.742336 -1.307991 + H 4.883391 -1.201784 0.263904 + H 4.128186 -0.827734 1.944584 + H 2.708997 -0.786151 -0.829814 + H 1.671297 -0.205824 2.073947 + H 0.325283 -0.184747 -0.720572 + H -0.697611 0.391827 2.186932 + H -2.855672 0.823832 1.255097 + H -1.630573 0.206541 -1.565785 + H -3.900316 0.683428 -2.380417 + H -4.480796 1.022622 -0.624517 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.557342 -1.733828 1.612560 + 1 C 6.0000 0 12.011 5.286755 -1.295991 0.505600 + 2 C 6.0000 0 12.011 3.015035 -0.585208 1.843685 + 3 C 6.0000 0 12.011 0.728219 -0.145796 0.711901 + 4 C 6.0000 0 12.011 -1.522702 0.561836 2.064080 + 5 C 6.0000 0 12.011 -3.867427 1.031276 1.053634 + 6 C 6.0000 0 12.011 -4.564441 0.912279 -1.588266 + 7 C 6.0000 0 12.011 -6.920379 1.402812 -2.471745 + 8 H 1.0000 0 1.008 9.228272 -2.271043 0.498706 + 9 H 1.0000 0 1.008 7.801141 -1.564191 3.674731 + 10 H 1.0000 0 1.008 5.119262 -1.485610 -1.568121 + 11 H 1.0000 0 1.008 3.158294 -0.388951 3.919192 + 12 H 1.0000 0 1.008 0.614696 -0.349121 -1.361684 + 13 H 1.0000 0 1.008 -1.318294 0.740446 4.132703 + 14 H 1.0000 0 1.008 -5.396438 1.556817 2.371790 + 15 H 1.0000 0 1.008 -3.081336 0.390306 -2.958905 + 16 H 1.0000 0 1.008 -7.370529 1.291492 -4.498336 + 17 H 1.0000 0 1.008 -8.467477 1.932476 -1.180166 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.356658797333 0.00000000 0.00000000 + C 2 1 0 1.444992081681 124.72839016 0.00000000 + C 3 2 1 1.370103580860 124.38642381 179.99139360 + C 4 3 2 1.439106619618 123.90823427 180.01036268 + C 5 4 3 1.373733250504 126.94897564 179.94222742 + C 6 5 4 1.447241345549 126.75004851 0.00000000 + C 7 6 5 1.356553254838 123.97389601 180.11171589 + H 1 2 3 1.100036697808 121.64671618 180.00151414 + H 1 2 3 1.102514372019 121.13808848 0.00000000 + H 2 1 3 1.105502810313 118.95406019 179.99289570 + H 3 2 1 1.105811881934 117.00803413 0.00000000 + H 4 3 2 1.104191872791 117.76947785 0.00000000 + H 5 4 3 1.104052363207 115.73250257 359.95309959 + H 6 5 4 1.103889955650 117.49247153 180.01893082 + H 7 6 5 1.103776066964 117.67454321 0.09345965 + H 8 7 6 1.100141448006 121.64808966 179.96629263 + H 8 7 6 1.102700607233 121.15457967 0.00000000 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.563713584135 0.00000000 0.00000000 + C 2 1 0 2.730639300061 124.72839016 0.00000000 + C 3 2 1 2.589120542931 124.38642381 179.99139360 + C 4 3 2 2.719517388592 123.90823427 180.01036268 + C 5 4 3 2.595979624513 126.94897564 179.94222742 + C 6 5 4 2.734889792775 126.75004851 0.00000000 + C 7 6 5 2.563514137723 123.97389601 180.11171589 + H 1 2 3 2.078768096120 121.64671618 180.00151414 + H 1 2 3 2.083450221829 121.13808848 0.00000000 + H 2 1 3 2.089097551771 118.95406019 179.99289570 + H 3 2 1 2.089681612492 117.00803413 0.00000000 + H 4 3 2 2.086620238876 117.76947785 0.00000000 + H 5 4 3 2.086356603971 115.73250257 359.95309959 + H 6 5 4 2.086049698164 117.49247153 180.01893082 + H 7 6 5 2.085834479738 117.67454321 0.09345965 + H 8 7 6 2.078966045307 121.64808966 179.96629263 + H 8 7 6 2.083802155380 121.15457967 0.00000000 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + 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 ... 1110 +Number of shells ... 350 +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 ... 5640 + # of shells in Aux-J ... 1300 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5640 + # of shells in Aux-JK ... 1300 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5640 + # of shells in Aux-C ... 1300 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 350 + => 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 ... 61425 +Shell pairs after pre-screening ... 38949 +Total number of primitive shell pairs ... 115706 +Primitive shell pairs kept ... 58165 + la=0 lb=0: 5837 shell pairs + la=1 lb=0: 9324 shell pairs + la=1 lb=1: 3824 shell pairs + la=2 lb=0: 5666 shell pairs + la=2 lb=1: 4587 shell pairs + la=2 lb=2: 1405 shell pairs + la=3 lb=0: 2705 shell pairs + la=3 lb=1: 2172 shell pairs + la=3 lb=2: 1286 shell pairs + la=3 lb=3: 328 shell pairs + la=4 lb=0: 704 shell pairs + la=4 lb=1: 562 shell pairs + la=4 lb=2: 357 shell pairs + la=4 lb=3: 166 shell pairs + la=4 lb=4: 26 shell pairs + +Checking whether 4 symmetric matrices of dimension 1110 fit in memory +:Max Core in MB = 4096.00 + MB in use = 55.10 + MB left = 4040.90 + MB needed = 18.82 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.9 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.9 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 299.558387573460 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.365e-06 +Time for diagonalization ... 0.090 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.054 sec +Total time needed ... 0.150 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 ... 84828 +Total number of batches ... 1336 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4713 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 115.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + 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 .... 5640 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 58 + Basis Dimension Dim .... 1110 + Nuclear Repulsion ENuc .... 299.5583875735 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 ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.1 sec) + promolecular density results + # of electrons = 57.998641836 + EX = -43.727810412 + EC = -1.855751838 + EX+EC = -45.583562251 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.6 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.2 sec +Maximum memory used throughout the entire GUESS-calculation: 95.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + 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 -310.3249473497108966 0.00e+00 7.10e-04 2.83e-02 1.50e-01 0.700 2.7 +Warning: op=0 Small HOMO/LUMO gap ( 0.086) - skipping pre-diagonalization + Will do a full diagonalization + 2 -310.4161942558320106 -9.12e-02 5.33e-04 1.71e-02 7.37e-02 0.700 2.9 + ***Turning on AO-DIIS*** + 3 -310.4515120378873689 -3.53e-02 2.28e-04 7.03e-03 2.43e-02 0.700 2.6 + 4 -310.4712497377724958 -1.97e-02 3.85e-04 1.29e-02 9.54e-03 0.000 2.9 + 5 -310.5149061550736178 -4.37e-02 8.40e-05 1.93e-03 6.38e-03 0.000 2.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -310.5153649545774215 -4.59e-04 3.41e-05 9.03e-04 1.95e-03 2.6 + *** Restarting incremental Fock matrix formation *** + 7 -310.5154034397911573 -3.85e-05 3.41e-05 7.63e-04 3.75e-04 2.6 + 8 -310.5153888686360233 1.46e-05 1.38e-05 5.69e-04 1.23e-03 2.2 + 9 -310.5154098598444534 -2.10e-05 9.78e-06 2.30e-04 1.94e-04 2.1 + 10 -310.5154083013945865 1.56e-06 4.26e-06 1.49e-04 2.56e-04 2.1 + 11 -310.5154104839741649 -2.18e-06 3.46e-06 1.09e-04 6.09e-05 2.0 + 12 -310.5154105996573435 -1.16e-07 2.00e-06 7.71e-05 1.09e-04 2.2 + 13 -310.5154106676541232 -6.80e-08 1.71e-06 6.12e-05 4.07e-05 2.1 + 14 -310.5154103332753266 3.34e-07 1.08e-06 4.54e-05 7.42e-05 2.0 + 15 -310.5154107010350799 -3.68e-07 6.07e-07 1.41e-05 4.87e-06 2.0 + 16 -310.5154109260057567 -2.25e-07 5.16e-07 1.21e-05 7.38e-06 2.0 + 17 -310.5154108808054616 4.52e-08 1.11e-06 3.29e-05 1.87e-06 2.0 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -310.51541079992558 Eh -8449.55389 eV + +Components: +Nuclear Repulsion : 299.55838757346032 Eh 8151.39813 eV +Electronic Energy : -610.07379837338590 Eh -16600.95203 eV +One Electron Energy: -1009.98552610796514 Eh -27483.10338 eV +Two Electron Energy: 399.91172773457930 Eh 10882.15135 eV + +Virial components: +Potential Energy : -619.23798404881472 Eh -16850.32220 eV +Kinetic Energy : 308.72257324888920 Eh 8400.76830 eV +Virial Ratio : 2.00580727716852 + +DFT components: +N(Alpha) : 29.000033863302 electrons +N(Beta) : 29.000033863302 electrons +N(Total) : 58.000067726603 electrons +E(X) : -44.689588740140 Eh +E(C) : -1.860413233693 Eh +E(XC) : -46.550001973834 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.5200e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2921e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1114e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9462e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.8659e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.5721e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.901533 -269.4344 + 1 2.0000 -9.901265 -269.4271 + 2 2.0000 -9.901003 -269.4200 + 3 2.0000 -9.900976 -269.4192 + 4 2.0000 -9.900755 -269.4132 + 5 2.0000 -9.899867 -269.3891 + 6 2.0000 -9.892266 -269.1823 + 7 2.0000 -9.891753 -269.1683 + 8 2.0000 -0.753254 -20.4971 + 9 2.0000 -0.728229 -19.8161 + 10 2.0000 -0.690620 -18.7927 + 11 2.0000 -0.645788 -17.5728 + 12 2.0000 -0.571202 -15.5432 + 13 2.0000 -0.531710 -14.4686 + 14 2.0000 -0.503239 -13.6938 + 15 2.0000 -0.480753 -13.0819 + 16 2.0000 -0.440139 -11.9768 + 17 2.0000 -0.424727 -11.5574 + 18 2.0000 -0.398820 -10.8524 + 19 2.0000 -0.378216 -10.2918 + 20 2.0000 -0.355539 -9.6747 + 21 2.0000 -0.343074 -9.3355 + 22 2.0000 -0.335087 -9.1182 + 23 2.0000 -0.318987 -8.6801 + 24 2.0000 -0.315411 -8.5828 + 25 2.0000 -0.298641 -8.1264 + 26 2.0000 -0.289511 -7.8780 + 27 2.0000 -0.244323 -6.6484 + 28 2.0000 -0.188383 -5.1261 + 29 0.0000 -0.099951 -2.7198 + 30 0.0000 -0.043346 -1.1795 + 31 0.0000 -0.009001 -0.2449 + 32 0.0000 -0.000467 -0.0127 + 33 0.0000 0.000055 0.0015 + 34 0.0000 0.004674 0.1272 + 35 0.0000 0.017557 0.4777 + 36 0.0000 0.018748 0.5102 + 37 0.0000 0.034167 0.9297 + 38 0.0000 0.043778 1.1912 + 39 0.0000 0.045124 1.2279 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.214683 + 1 C : -0.063406 + 2 C : -0.071034 + 3 C : -0.077950 + 4 C : -0.056190 + 5 C : -0.067881 + 6 C : -0.078310 + 7 C : -0.213151 + 8 H : 0.107086 + 9 H : 0.092456 + 10 H : 0.085232 + 11 H : 0.065402 + 12 H : 0.053020 + 13 H : 0.079657 + 14 H : 0.079413 + 15 H : 0.081122 + 16 H : 0.104765 + 17 H : 0.094451 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.227357 s : 3.227357 + pz : 0.989533 p : 2.920924 + px : 0.968291 + py : 0.963100 + dz2 : 0.018180 d : 0.060658 + dxz : 0.017745 + dyz : 0.002944 + dx2y2 : 0.009917 + dxy : 0.011871 + f0 : 0.000891 f : 0.005320 + f+1 : 0.001166 + f-1 : 0.000122 + f+2 : 0.000730 + f-2 : 0.000571 + f+3 : 0.000813 + f-3 : 0.001028 + g0 : 0.000108 g : 0.000424 + g+1 : 0.000077 + g-1 : 0.000016 + g+2 : 0.000038 + g-2 : 0.000010 + g+3 : 0.000057 + g-3 : 0.000069 + g+4 : 0.000023 + g-4 : 0.000027 + + 1 C s : 3.169736 s : 3.169736 + pz : 0.951304 p : 2.775888 + px : 0.892963 + py : 0.931620 + dz2 : 0.029646 d : 0.109262 + dxz : 0.023409 + dyz : 0.005420 + dx2y2 : 0.021701 + dxy : 0.029087 + f0 : 0.000966 f : 0.008024 + f+1 : 0.002336 + f-1 : 0.000226 + f+2 : 0.000940 + f-2 : 0.000837 + f+3 : 0.001313 + f-3 : 0.001408 + g0 : 0.000113 g : 0.000496 + g+1 : 0.000082 + g-1 : 0.000020 + g+2 : 0.000044 + g-2 : 0.000014 + g+3 : 0.000075 + g-3 : 0.000080 + g+4 : 0.000037 + g-4 : 0.000032 + + 2 C s : 3.172928 s : 3.172928 + pz : 0.938791 p : 2.780520 + px : 0.909531 + py : 0.932198 + dz2 : 0.029183 d : 0.109188 + dxz : 0.023707 + dyz : 0.005468 + dx2y2 : 0.021727 + dxy : 0.029103 + f0 : 0.000988 f : 0.007916 + f+1 : 0.002277 + f-1 : 0.000230 + f+2 : 0.000923 + f-2 : 0.000769 + f+3 : 0.001317 + f-3 : 0.001412 + g0 : 0.000111 g : 0.000483 + g+1 : 0.000081 + g-1 : 0.000020 + g+2 : 0.000043 + g-2 : 0.000013 + g+3 : 0.000072 + g-3 : 0.000076 + g+4 : 0.000035 + g-4 : 0.000031 + + 3 C s : 3.179988 s : 3.179988 + pz : 0.947569 p : 2.779021 + px : 0.896045 + py : 0.935407 + dz2 : 0.028804 d : 0.110449 + dxz : 0.025143 + dyz : 0.005569 + dx2y2 : 0.022155 + dxy : 0.028778 + f0 : 0.000992 f : 0.008004 + f+1 : 0.002283 + f-1 : 0.000238 + f+2 : 0.000948 + f-2 : 0.000817 + f+3 : 0.001313 + f-3 : 0.001412 + g0 : 0.000113 g : 0.000489 + g+1 : 0.000080 + g-1 : 0.000021 + g+2 : 0.000044 + g-2 : 0.000013 + g+3 : 0.000074 + g-3 : 0.000078 + g+4 : 0.000036 + g-4 : 0.000031 + + 4 C s : 3.177671 s : 3.177671 + pz : 0.964846 p : 2.764020 + px : 0.860519 + py : 0.938655 + dz2 : 0.028383 d : 0.106046 + dxz : 0.023030 + dyz : 0.005558 + dx2y2 : 0.020594 + dxy : 0.028481 + f0 : 0.000994 f : 0.007969 + f+1 : 0.002124 + f-1 : 0.000211 + f+2 : 0.001008 + f-2 : 0.000830 + f+3 : 0.001355 + f-3 : 0.001447 + g0 : 0.000109 g : 0.000484 + g+1 : 0.000083 + g-1 : 0.000019 + g+2 : 0.000042 + g-2 : 0.000015 + g+3 : 0.000071 + g-3 : 0.000074 + g+4 : 0.000038 + g-4 : 0.000032 + + 5 C s : 3.181106 s : 3.181106 + pz : 0.901590 p : 2.771977 + px : 0.924900 + py : 0.945487 + dz2 : 0.021067 d : 0.106450 + dxz : 0.038271 + dyz : 0.018642 + dx2y2 : 0.011516 + dxy : 0.016954 + f0 : 0.001269 f : 0.007871 + f+1 : 0.002081 + f-1 : 0.000978 + f+2 : 0.001037 + f-2 : 0.000722 + f+3 : 0.000796 + f-3 : 0.000988 + g0 : 0.000096 g : 0.000477 + g+1 : 0.000101 + g-1 : 0.000040 + g+2 : 0.000051 + g-2 : 0.000030 + g+3 : 0.000046 + g-3 : 0.000058 + g+4 : 0.000027 + g-4 : 0.000028 + + 6 C s : 3.181074 s : 3.181074 + pz : 0.929937 p : 2.776598 + px : 0.912858 + py : 0.933803 + dz2 : 0.020880 d : 0.112106 + dxz : 0.041539 + dyz : 0.019114 + dx2y2 : 0.013225 + dxy : 0.017347 + f0 : 0.001302 f : 0.008035 + f+1 : 0.002104 + f-1 : 0.001008 + f+2 : 0.001082 + f-2 : 0.000696 + f+3 : 0.000820 + f-3 : 0.001024 + g0 : 0.000098 g : 0.000497 + g+1 : 0.000102 + g-1 : 0.000041 + g+2 : 0.000056 + g-2 : 0.000035 + g+3 : 0.000043 + g-3 : 0.000055 + g+4 : 0.000033 + g-4 : 0.000032 + + 7 C s : 3.225775 s : 3.225775 + pz : 1.016023 p : 2.920550 + px : 0.947410 + py : 0.957117 + dz2 : 0.014554 d : 0.061057 + dxz : 0.022731 + dyz : 0.003445 + dx2y2 : 0.008812 + dxy : 0.011515 + f0 : 0.000820 f : 0.005345 + f+1 : 0.001170 + f-1 : 0.000109 + f+2 : 0.000824 + f-2 : 0.000562 + f+3 : 0.000825 + f-3 : 0.001036 + g0 : 0.000093 g : 0.000425 + g+1 : 0.000089 + g-1 : 0.000011 + g+2 : 0.000047 + g-2 : 0.000019 + g+3 : 0.000046 + g-3 : 0.000058 + g+4 : 0.000031 + g-4 : 0.000031 + + 8 H s : 0.844866 s : 0.844866 + pz : 0.011568 p : 0.044250 + px : 0.013589 + py : 0.019093 + dz2 : 0.000936 d : 0.003769 + dxz : 0.000680 + dyz : 0.000366 + dx2y2 : 0.000789 + dxy : 0.000999 + f0 : 0.000001 f : 0.000029 + f+1 : 0.000008 + f-1 : 0.000001 + f+2 : 0.000003 + f-2 : 0.000005 + f+3 : 0.000006 + f-3 : 0.000005 + + 9 H s : 0.858598 s : 0.858598 + pz : 0.015641 p : 0.045119 + px : 0.011325 + py : 0.018152 + dz2 : 0.000779 d : 0.003798 + dxz : 0.001441 + dyz : 0.001421 + dx2y2 : 0.000071 + dxy : 0.000086 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000010 + f-1 : 0.000014 + f+2 : 0.000001 + f-2 : 0.000002 + f+3 : 0.000000 + f-3 : 0.000000 + + 10 H s : 0.867095 s : 0.867095 + pz : 0.014783 p : 0.043787 + px : 0.012040 + py : 0.016963 + dz2 : 0.000675 d : 0.003858 + dxz : 0.001531 + dyz : 0.001427 + dx2y2 : 0.000108 + dxy : 0.000118 + f0 : 0.000002 f : 0.000028 + f+1 : 0.000010 + f-1 : 0.000013 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 11 H s : 0.885731 s : 0.885731 + pz : 0.015650 p : 0.044852 + px : 0.012016 + py : 0.017185 + dz2 : 0.000709 d : 0.003985 + dxz : 0.001566 + dyz : 0.001468 + dx2y2 : 0.000120 + dxy : 0.000123 + f0 : 0.000003 f : 0.000030 + f+1 : 0.000011 + f-1 : 0.000014 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 12 H s : 0.894046 s : 0.894046 + pz : 0.016623 p : 0.048868 + px : 0.014506 + py : 0.017739 + dz2 : 0.000734 d : 0.004035 + dxz : 0.001580 + dyz : 0.001464 + dx2y2 : 0.000142 + dxy : 0.000115 + f0 : 0.000003 f : 0.000030 + f+1 : 0.000011 + f-1 : 0.000014 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 13 H s : 0.870653 s : 0.870653 + pz : 0.015042 p : 0.045728 + px : 0.012589 + py : 0.018097 + dz2 : 0.000683 d : 0.003932 + dxz : 0.001512 + dyz : 0.001484 + dx2y2 : 0.000123 + dxy : 0.000131 + f0 : 0.000002 f : 0.000030 + f+1 : 0.000011 + f-1 : 0.000014 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000000 + f-3 : 0.000000 + + 14 H s : 0.871155 s : 0.871155 + pz : 0.013053 p : 0.045456 + px : 0.013992 + py : 0.018412 + dz2 : 0.001175 d : 0.003946 + dxz : 0.000586 + dyz : 0.000591 + dx2y2 : 0.000729 + dxy : 0.000866 + f0 : 0.000003 f : 0.000030 + f+1 : 0.000007 + f-1 : 0.000002 + f+2 : 0.000004 + f-2 : 0.000006 + f+3 : 0.000005 + f-3 : 0.000004 + + 15 H s : 0.867624 s : 0.867624 + pz : 0.012805 p : 0.047297 + px : 0.016792 + py : 0.017700 + dz2 : 0.001224 d : 0.003929 + dxz : 0.000601 + dyz : 0.000603 + dx2y2 : 0.000715 + dxy : 0.000787 + f0 : 0.000004 f : 0.000028 + f+1 : 0.000006 + f-1 : 0.000002 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000004 + f-3 : 0.000003 + + 16 H s : 0.846734 s : 0.846734 + pz : 0.014278 p : 0.044699 + px : 0.011637 + py : 0.018784 + dz2 : 0.000842 d : 0.003774 + dxz : 0.001322 + dyz : 0.001367 + dx2y2 : 0.000105 + dxy : 0.000138 + f0 : 0.000004 f : 0.000029 + f+1 : 0.000007 + f-1 : 0.000013 + f+2 : 0.000001 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 17 H s : 0.856965 s : 0.856965 + pz : 0.013434 p : 0.044756 + px : 0.013173 + py : 0.018149 + dz2 : 0.001094 d : 0.003799 + dxz : 0.000596 + dyz : 0.000482 + dx2y2 : 0.000745 + dxy : 0.000883 + f0 : 0.000003 f : 0.000029 + f+1 : 0.000007 + f-1 : 0.000001 + f+2 : 0.000003 + f-2 : 0.000005 + f+3 : 0.000005 + f-3 : 0.000004 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.264265 + 1 C : 0.043909 + 2 C : 0.082671 + 3 C : 0.079924 + 4 C : 0.076744 + 5 C : 0.079068 + 6 C : 0.047109 + 7 C : 0.267154 + 8 H : -0.112372 + 9 H : -0.109532 + 10 H : -0.082988 + 11 H : -0.078872 + 12 H : -0.085583 + 13 H : -0.079944 + 14 H : -0.081865 + 15 H : -0.089320 + 16 H : -0.111995 + 17 H : -0.108375 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.627349 s : 2.627349 + pz : 0.964846 p : 2.742924 + px : 0.987577 + py : 0.790502 + dz2 : 0.100381 d : 0.333332 + dxz : 0.114359 + dyz : 0.013411 + dx2y2 : 0.056888 + dxy : 0.048292 + f0 : 0.003986 f : 0.030427 + f+1 : 0.009637 + f-1 : 0.000868 + f+2 : 0.004842 + f-2 : 0.003601 + f+3 : 0.003474 + f-3 : 0.004018 + g0 : 0.000236 g : 0.001703 + g+1 : 0.000099 + g-1 : 0.000037 + g+2 : 0.000293 + g-2 : 0.000077 + g+3 : 0.000217 + g-3 : 0.000218 + g+4 : 0.000263 + g-4 : 0.000263 + + 1 C s : 2.614687 s : 2.614687 + pz : 0.957124 p : 2.747133 + px : 0.998517 + py : 0.791492 + dz2 : 0.152454 d : 0.542847 + dxz : 0.149689 + dyz : 0.026191 + dx2y2 : 0.102350 + dxy : 0.112163 + f0 : 0.004795 f : 0.048891 + f+1 : 0.017191 + f-1 : 0.001485 + f+2 : 0.006769 + f-2 : 0.006820 + f+3 : 0.005932 + f-3 : 0.005898 + g0 : 0.000310 g : 0.002533 + g+1 : 0.000177 + g-1 : 0.000037 + g+2 : 0.000415 + g-2 : 0.000130 + g+3 : 0.000362 + g-3 : 0.000338 + g+4 : 0.000416 + g-4 : 0.000350 + + 2 C s : 2.607776 s : 2.607776 + pz : 0.952512 p : 2.727713 + px : 0.989919 + py : 0.785282 + dz2 : 0.150270 d : 0.530322 + dxz : 0.145371 + dyz : 0.026313 + dx2y2 : 0.100334 + dxy : 0.108035 + f0 : 0.004832 f : 0.049024 + f+1 : 0.017361 + f-1 : 0.001513 + f+2 : 0.006554 + f-2 : 0.006455 + f+3 : 0.006173 + f-3 : 0.006135 + g0 : 0.000307 g : 0.002494 + g+1 : 0.000180 + g-1 : 0.000046 + g+2 : 0.000402 + g-2 : 0.000126 + g+3 : 0.000352 + g-3 : 0.000331 + g+4 : 0.000406 + g-4 : 0.000344 + + 3 C s : 2.603448 s : 2.603448 + pz : 0.955897 p : 2.734637 + px : 0.990374 + py : 0.788365 + dz2 : 0.150447 d : 0.529918 + dxz : 0.145973 + dyz : 0.027113 + dx2y2 : 0.099382 + dxy : 0.107003 + f0 : 0.004914 f : 0.049568 + f+1 : 0.017453 + f-1 : 0.001551 + f+2 : 0.006676 + f-2 : 0.006806 + f+3 : 0.006102 + f-3 : 0.006065 + g0 : 0.000311 g : 0.002505 + g+1 : 0.000183 + g-1 : 0.000048 + g+2 : 0.000400 + g-2 : 0.000129 + g+3 : 0.000355 + g-3 : 0.000331 + g+4 : 0.000407 + g-4 : 0.000342 + + 4 C s : 2.605685 s : 2.605685 + pz : 0.953287 p : 2.737187 + px : 0.992253 + py : 0.791647 + dz2 : 0.144234 d : 0.529644 + dxz : 0.143420 + dyz : 0.026164 + dx2y2 : 0.103752 + dxy : 0.112074 + f0 : 0.005141 f : 0.048197 + f+1 : 0.015802 + f-1 : 0.001577 + f+2 : 0.006954 + f-2 : 0.006566 + f+3 : 0.006066 + f-3 : 0.006092 + g0 : 0.000311 g : 0.002541 + g+1 : 0.000163 + g-1 : 0.000039 + g+2 : 0.000406 + g-2 : 0.000133 + g+3 : 0.000377 + g-3 : 0.000339 + g+4 : 0.000420 + g-4 : 0.000354 + + 5 C s : 2.607899 s : 2.607899 + pz : 0.962835 p : 2.737133 + px : 0.983457 + py : 0.790841 + dz2 : 0.126321 d : 0.525705 + dxz : 0.196702 + dyz : 0.075097 + dx2y2 : 0.061929 + dxy : 0.065657 + f0 : 0.007750 f : 0.047689 + f+1 : 0.015546 + f-1 : 0.006201 + f+2 : 0.006400 + f-2 : 0.004085 + f+3 : 0.003572 + f-3 : 0.004134 + g0 : 0.000449 g : 0.002506 + g+1 : 0.000321 + g-1 : 0.000214 + g+2 : 0.000377 + g-2 : 0.000169 + g+3 : 0.000219 + g-3 : 0.000241 + g+4 : 0.000259 + g-4 : 0.000257 + + 6 C s : 2.612330 s : 2.612330 + pz : 0.963454 p : 2.749336 + px : 0.994475 + py : 0.791407 + dz2 : 0.129140 d : 0.539583 + dxz : 0.202601 + dyz : 0.076532 + dx2y2 : 0.064448 + dxy : 0.066862 + f0 : 0.008425 f : 0.049128 + f+1 : 0.015402 + f-1 : 0.006622 + f+2 : 0.006751 + f-2 : 0.003970 + f+3 : 0.003659 + f-3 : 0.004298 + g0 : 0.000450 g : 0.002513 + g+1 : 0.000296 + g-1 : 0.000221 + g+2 : 0.000361 + g-2 : 0.000167 + g+3 : 0.000221 + g-3 : 0.000239 + g+4 : 0.000284 + g-4 : 0.000273 + + 7 C s : 2.627054 s : 2.627054 + pz : 0.967605 p : 2.738339 + px : 0.983139 + py : 0.787595 + dz2 : 0.083774 d : 0.335189 + dxz : 0.130856 + dyz : 0.013536 + dx2y2 : 0.057089 + dxy : 0.049934 + f0 : 0.004151 f : 0.030555 + f+1 : 0.008793 + f-1 : 0.001237 + f+2 : 0.005522 + f-2 : 0.003151 + f+3 : 0.003513 + f-3 : 0.004188 + g0 : 0.000232 g : 0.001709 + g+1 : 0.000087 + g-1 : 0.000021 + g+2 : 0.000282 + g-2 : 0.000087 + g+3 : 0.000236 + g-3 : 0.000223 + g+4 : 0.000274 + g-4 : 0.000265 + + 8 H s : 0.814147 s : 0.814147 + pz : 0.076561 p : 0.238709 + px : 0.090173 + py : 0.071975 + dz2 : 0.013643 d : 0.057915 + dxz : 0.013206 + dyz : 0.005816 + dx2y2 : 0.012179 + dxy : 0.013070 + f0 : 0.000118 f : 0.001601 + f+1 : 0.000463 + f-1 : 0.000052 + f+2 : 0.000245 + f-2 : 0.000251 + f+3 : 0.000250 + f-3 : 0.000223 + + 9 H s : 0.811492 s : 0.811492 + pz : 0.115837 p : 0.238371 + px : 0.056038 + py : 0.066495 + dz2 : 0.016858 d : 0.058078 + dxz : 0.021578 + dyz : 0.018596 + dx2y2 : 0.000482 + dxy : 0.000564 + f0 : 0.000428 f : 0.001591 + f+1 : 0.000574 + f-1 : 0.000511 + f+2 : 0.000032 + f-2 : 0.000044 + f+3 : 0.000000 + f-3 : 0.000001 + + 10 H s : 0.794212 s : 0.794212 + pz : 0.116619 p : 0.228029 + px : 0.051794 + py : 0.059616 + dz2 : 0.017827 d : 0.059139 + dxz : 0.021980 + dyz : 0.018221 + dx2y2 : 0.000539 + dxy : 0.000572 + f0 : 0.000446 f : 0.001609 + f+1 : 0.000599 + f-1 : 0.000505 + f+2 : 0.000024 + f-2 : 0.000034 + f+3 : 0.000001 + f-3 : 0.000000 + + 11 H s : 0.789940 s : 0.789940 + pz : 0.117054 p : 0.227803 + px : 0.050475 + py : 0.060274 + dz2 : 0.017931 d : 0.059508 + dxz : 0.022065 + dyz : 0.018521 + dx2y2 : 0.000486 + dxy : 0.000506 + f0 : 0.000444 f : 0.001621 + f+1 : 0.000604 + f-1 : 0.000518 + f+2 : 0.000023 + f-2 : 0.000031 + f+3 : 0.000001 + f-3 : 0.000001 + + 12 H s : 0.786500 s : 0.786500 + pz : 0.118334 p : 0.237544 + px : 0.057612 + py : 0.061598 + dz2 : 0.017888 d : 0.059911 + dxz : 0.022302 + dyz : 0.018642 + dx2y2 : 0.000589 + dxy : 0.000491 + f0 : 0.000439 f : 0.001628 + f+1 : 0.000613 + f-1 : 0.000523 + f+2 : 0.000022 + f-2 : 0.000029 + f+3 : 0.000001 + f-3 : 0.000001 + + 13 H s : 0.788461 s : 0.788461 + pz : 0.115417 p : 0.230006 + px : 0.051938 + py : 0.062651 + dz2 : 0.018002 d : 0.059842 + dxz : 0.021932 + dyz : 0.018652 + dx2y2 : 0.000620 + dxy : 0.000635 + f0 : 0.000453 f : 0.001635 + f+1 : 0.000596 + f-1 : 0.000521 + f+2 : 0.000028 + f-2 : 0.000036 + f+3 : 0.000001 + f-3 : 0.000001 + + 14 H s : 0.790114 s : 0.790114 + pz : 0.077126 p : 0.230273 + px : 0.086178 + py : 0.066969 + dz2 : 0.016407 d : 0.059841 + dxz : 0.013381 + dyz : 0.007824 + dx2y2 : 0.010969 + dxy : 0.011260 + f0 : 0.000194 f : 0.001638 + f+1 : 0.000455 + f-1 : 0.000082 + f+2 : 0.000276 + f-2 : 0.000295 + f+3 : 0.000180 + f-3 : 0.000157 + + 15 H s : 0.791440 s : 0.791440 + pz : 0.080165 p : 0.236829 + px : 0.092363 + py : 0.064301 + dz2 : 0.016997 d : 0.059435 + dxz : 0.013122 + dyz : 0.008149 + dx2y2 : 0.010628 + dxy : 0.010539 + f0 : 0.000221 f : 0.001616 + f+1 : 0.000437 + f-1 : 0.000090 + f+2 : 0.000274 + f-2 : 0.000289 + f+3 : 0.000163 + f-3 : 0.000143 + + 16 H s : 0.814258 s : 0.814258 + pz : 0.112752 p : 0.238293 + px : 0.057461 + py : 0.068080 + dz2 : 0.017086 d : 0.057845 + dxz : 0.020402 + dyz : 0.017998 + dx2y2 : 0.001127 + dxy : 0.001232 + f0 : 0.000452 f : 0.001599 + f+1 : 0.000509 + f-1 : 0.000472 + f+2 : 0.000073 + f-2 : 0.000089 + f+3 : 0.000002 + f-3 : 0.000003 + + 17 H s : 0.810887 s : 0.810887 + pz : 0.083521 p : 0.237868 + px : 0.085272 + py : 0.069075 + dz2 : 0.015751 d : 0.058030 + dxz : 0.012423 + dyz : 0.007440 + dx2y2 : 0.011072 + dxy : 0.011344 + f0 : 0.000177 f : 0.001589 + f+1 : 0.000432 + f-1 : 0.000068 + f+2 : 0.000266 + f-2 : 0.000280 + f+3 : 0.000195 + f-3 : 0.000171 + + + + ***************************** + * 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 C 6.2147 6.0000 -0.2147 3.9046 3.9046 -0.0000 + 1 C 6.0634 6.0000 -0.0634 3.9473 3.9473 0.0000 + 2 C 6.0710 6.0000 -0.0710 3.9653 3.9653 -0.0000 + 3 C 6.0779 6.0000 -0.0779 3.9722 3.9722 -0.0000 + 4 C 6.0562 6.0000 -0.0562 3.9260 3.9260 0.0000 + 5 C 6.0679 6.0000 -0.0679 3.9300 3.9300 0.0000 + 6 C 6.0783 6.0000 -0.0783 3.9600 3.9600 -0.0000 + 7 C 6.2132 6.0000 -0.2132 3.9004 3.9004 -0.0000 + 8 H 0.8929 1.0000 0.1071 1.0244 1.0244 -0.0000 + 9 H 0.9075 1.0000 0.0925 1.0381 1.0381 -0.0000 + 10 H 0.9148 1.0000 0.0852 1.0335 1.0335 0.0000 + 11 H 0.9346 1.0000 0.0654 1.0509 1.0509 -0.0000 + 12 H 0.9470 1.0000 0.0530 1.0678 1.0678 0.0000 + 13 H 0.9203 1.0000 0.0797 1.0403 1.0403 0.0000 + 14 H 0.9206 1.0000 0.0794 1.0403 1.0403 0.0000 + 15 H 0.9189 1.0000 0.0811 1.0419 1.0419 -0.0000 + 16 H 0.8952 1.0000 0.1048 1.0293 1.0293 -0.0000 + 17 H 0.9055 1.0000 0.0945 1.0390 1.0390 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.7072 B( 0-C , 8-H ) : 0.9829 B( 0-C , 9-H ) : 0.9961 +B( 1-C , 2-C ) : 1.1703 B( 1-C , 10-H ) : 0.9871 B( 2-C , 3-C ) : 1.5913 +B( 2-C , 11-H ) : 0.9930 B( 3-C , 4-C ) : 1.2021 B( 3-C , 12-H ) : 0.9957 +B( 4-C , 5-C ) : 1.5553 B( 4-C , 13-H ) : 0.9978 B( 5-C , 6-C ) : 1.1811 +B( 5-C , 14-H ) : 0.9949 B( 6-C , 7-C ) : 1.7114 B( 6-C , 15-H ) : 0.9902 +B( 7-C , 16-H ) : 0.9892 B( 7-C , 17-H ) : 0.9913 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 42 sec + +Total time .... 42.419 sec +Sum of individual times .... 40.839 sec ( 96.3%) + +SCF preparation .... 0.561 sec ( 1.3%) +Fock matrix formation .... 35.356 sec ( 83.3%) + Startup .... 0.160 sec ( 0.5% of F) + Split-RI-J .... 29.175 sec ( 82.5% of F) + XC integration .... 6.932 sec ( 19.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.093 sec ( 15.8% of XC) + Density eval. .... 2.089 sec ( 30.1% of XC) + XC-Functional eval. .... 0.048 sec ( 0.7% of XC) + XC-Potential eval. .... 3.226 sec ( 46.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.545 sec ( 1.3%) +Total Energy calculation .... 0.218 sec ( 0.5%) +Population analysis .... 0.166 sec ( 0.4%) +Orbital Transformation .... 0.532 sec ( 1.3%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.862 sec ( 4.4%) +SOSCF solution .... 1.597 sec ( 3.8%) +Finished LeanSCF after 42.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 123.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1110 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 10 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 10 nuclei) +Geometric perturbations ... NO ( 18 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0298, 0.0153, 0.4509) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 1.7 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 1.5 sec) + +Property integrals calculated in 3.4 sec + +Maximum memory used throughout the entire PROPINT-calculation: 127.7 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -310.515410799926 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1110 +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 ... -0.029806 0.015274 0.450914 +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 ( 21 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 49 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 21 +Total number of triplet perturbations ... 49 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_sscc.grid_cpscf.tmp) +Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1110 +Dimension of the CPSCF-problem ... 31349 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 21 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.9255e-17 ( 0.7 sec 21/ 21 done) + +CP-SCF equations solved in 0.7 sec +Response densities calculated in 0.5 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1110 +Dimension of the CPSCF-problem ... 31349 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 49 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.5242e-01 ( 8.0 sec 0/ 49 done) + ITERATION 1: ||err||_max = 1.0793e-01 ( 7.9 sec 0/ 49 done) + ITERATION 2: ||err||_max = 4.0385e-02 ( 8.2 sec 0/ 49 done) + ITERATION 3: ||err||_max = 9.1415e-03 ( 8.2 sec 0/ 49 done) + ITERATION 4: ||err||_max = 1.5697e-03 ( 8.0 sec 10/ 49 done) + ITERATION 5: ||err||_max = 3.4265e-04 ( 6.6 sec 35/ 49 done) + ITERATION 6: ||err||_max = 5.3065e-05 ( 2.4 sec 49/ 49 done) + +CP-SCF equations solved in 49.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 1027.7 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 18 +Number of basis functions ... 1110 +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 ... -0.029806 0.015274 0.450914 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... YES ( 10 nuclei, 30 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 : -310.5154107999255757 Eh +Basis : AO + X Y Z +Electronic contribution: -0.283488910 0.147049856 0.728795566 +Nuclear contribution : 0.290752590 -0.148998353 -0.734378835 + ----------------------------------------- +Total Dipole Moment : 0.007263680 -0.001948497 -0.005583269 + ----------------------------------------- +Magnitude (a.u.) : 0.009366460 +Magnitude (Debye) : 0.023807650 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.302266 0.021754 0.020293 +Rotational constants in MHz : 9061.712767 652.164868 608.380346 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.006141 -0.007058 -0.000448 +x,y,z [Debye]: -0.015610 -0.017939 -0.001140 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 30 + ---- + Number of nuclear pairs to calculate DSO terms: 30 + Number of nuclear pairs to calculate PSO terms: 30 + Number of nuclear pairs to calculate FC terms: 30 + Number of nuclear pairs to calculate SD terms: 30 + Number of nuclear pairs to calculate SD/FC terms: 30 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.2 sec) + +Processing PSO nuclear pairs ... done ( 1.1 sec) +Processing SD/FC nuclear pairs ... done ( 2.1 sec) + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -6.9575 -0.0822 -1.0748 + -1.0887 -6.3849 1.3573 + -10.1027 3.5889 2.9861 +Paramagnetic contribution to J (Hz): + 7.2210 -0.3151 0.8139 + 0.5461 5.3403 -0.9311 + 8.5392 -2.8407 -0.9677 +Fermi-contact contribution to J (Hz): + 2.5220 0.0000 0.0000 + 0.0000 2.5220 0.0000 + 0.0000 0.0000 2.5220 +Spin-dipolar contribution to J (Hz): + 0.7717 -0.0849 1.2777 + -0.3420 -0.0921 -0.2258 + -1.0217 0.3425 0.6576 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.7197 1.2758 -0.3603 + 1.2758 3.2362 -0.4824 + -0.3603 -0.4824 -1.5167 + +Total spin-spin coupling tensor J (Hz): + 1.8375 0.7935 0.6565 + 0.3912 4.6215 -0.2820 + -2.9456 0.6084 3.6813 + + Diagonalized JT*J matrix: + + J[8,9](DSO) -8.260 -6.804 4.708 iso= -3.452 + J[8,9](PSO) 8.387 5.578 -2.371 iso= 3.865 + J[8,9](FC) 2.522 2.522 2.522 iso= 2.522 + J[8,9](SD) 0.862 -0.151 0.626 iso= 0.446 + J[8,9](SD/FC) -2.058 3.605 -1.547 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) 1.452 4.750 3.938 iso= 3.380 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4692 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.8159 -0.9124 -0.5488 + -0.1521 -1.5798 0.0894 + 6.2738 -1.5972 -2.0426 +Paramagnetic contribution to J (Hz): + -1.3330 0.7949 1.6293 + -0.0239 1.1118 -0.3789 + -5.7191 1.4377 1.3622 +Fermi-contact contribution to J (Hz): + 10.5490 0.0000 0.0000 + 0.0000 10.5490 0.0000 + 0.0000 0.0000 10.5490 +Spin-dipolar contribution to J (Hz): + 0.1216 -0.0999 -0.3121 + -0.0133 -0.1250 0.1002 + 0.4591 -0.0906 0.0639 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1868 0.0533 -0.2903 + 0.0533 0.1580 0.0565 + -0.2903 0.0565 0.0287 + +Total spin-spin coupling tensor J (Hz): + 10.9667 -0.1642 0.4781 + -0.1361 10.1139 -0.1328 + 0.7235 -0.1935 9.9612 + + Diagonalized JT*J matrix: + + J[8,10](DSO) -3.628 -1.627 3.449 iso= -0.602 + J[8,10](PSO) 2.503 1.148 -2.510 iso= 0.380 + J[8,10](FC) 10.549 10.549 10.549 iso= 10.549 + J[8,10](SD) 0.024 -0.140 0.176 iso= 0.020 + J[8,10](SD/FC) 0.216 0.165 -0.380 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) 9.664 10.095 11.283 iso= 10.347 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8191 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7698 -0.6023 -1.1411 + -0.8127 -2.4470 0.3944 + -3.0252 0.8600 -1.6859 +Paramagnetic contribution to J (Hz): + 0.8629 0.5353 1.0468 + 0.7445 2.3307 -0.3748 + 2.9203 -0.8378 1.5169 +Fermi-contact contribution to J (Hz): + -0.9241 0.0000 0.0000 + 0.0000 -0.9241 0.0000 + 0.0000 0.0000 -0.9241 +Spin-dipolar contribution to J (Hz): + 0.0141 0.0099 0.1270 + -0.0165 -0.0025 -0.0275 + -0.1083 0.0305 0.0307 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1534 0.1442 0.3259 + 0.1442 0.2322 -0.1206 + 0.3259 -0.1206 -0.0788 + +Total spin-spin coupling tensor J (Hz): + -0.9704 0.0871 0.3585 + 0.0595 -0.8107 -0.1286 + 0.1126 -0.0679 -1.1412 + + Diagonalized JT*J matrix: + + J[8,11](DSO) -2.692 -2.889 0.678 iso= -1.634 + J[8,11](PSO) 2.557 2.822 -0.668 iso= 1.570 + J[8,11](FC) -0.924 -0.924 -0.924 iso= -0.924 + J[8,11](SD) -0.003 0.028 0.018 iso= 0.014 + J[8,11](SD/FC) 0.281 0.156 -0.437 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,11](Total) -0.782 -0.808 -1.333 iso= -0.974 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7728 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3618 -0.4459 -0.4312 + -0.2155 -1.1849 0.0860 + 1.6343 -0.4246 -1.4328 +Paramagnetic contribution to J (Hz): + -0.2346 0.4038 0.4634 + 0.1730 1.1377 -0.0866 + -1.6059 0.4250 1.4410 +Fermi-contact contribution to J (Hz): + 0.7509 0.0000 0.0000 + 0.0000 0.7509 0.0000 + 0.0000 0.0000 0.7509 +Spin-dipolar contribution to J (Hz): + -0.0661 -0.0058 -0.2159 + 0.0433 0.0029 0.0442 + 0.2228 -0.0644 -0.0747 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1910 0.0456 -0.2463 + 0.0456 0.0998 0.0597 + -0.2463 0.0597 0.0908 + +Total spin-spin coupling tensor J (Hz): + 0.6209 -0.0024 -0.4300 + 0.0463 0.8063 0.1033 + 0.0049 -0.0043 0.7752 + + Diagonalized JT*J matrix: + + J[8,12](DSO) 0.559 -1.248 -1.567 iso= -0.752 + J[8,12](PSO) -0.424 1.190 1.578 iso= 0.781 + J[8,12](FC) 0.751 0.751 0.751 iso= 0.751 + J[8,12](SD) -0.067 0.009 -0.079 iso= -0.046 + J[8,12](SD/FC) -0.342 0.104 0.237 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,12](Total) 0.477 0.806 0.919 iso= 0.734 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1166 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.9767 0.2112 2.2866 + 0.2938 -5.2154 0.0993 + 3.0295 -0.0840 0.8099 +Paramagnetic contribution to J (Hz): + 4.8803 -0.2185 -1.9010 + -0.2903 4.9004 -0.2255 + -2.5463 -0.0662 -1.3864 +Fermi-contact contribution to J (Hz): + 17.7598 0.0000 0.0000 + 0.0000 17.7598 0.0000 + 0.0000 0.0000 17.7598 +Spin-dipolar contribution to J (Hz): + 0.3604 -0.0996 0.0013 + -0.1113 -0.0142 0.0248 + -0.1024 0.0503 0.1776 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.1612 0.3581 -0.3472 + 0.3581 0.3733 0.1227 + -0.3472 0.1227 0.7879 + +Total spin-spin coupling tensor J (Hz): + 16.8625 0.2510 0.0396 + 0.2503 17.8038 0.0214 + 0.0336 0.0228 18.1488 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -5.221 -5.154 0.993 iso= -3.127 + J[9,10](PSO) 5.092 4.854 -1.552 iso= 2.798 + J[9,10](FC) 17.760 17.760 17.760 iso= 17.760 + J[9,10](SD) 0.390 -0.044 0.178 iso= 0.175 + J[9,10](SD/FC) -1.222 0.448 0.774 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) 16.799 17.863 18.153 iso= 17.605 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5377 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.8974 -0.1264 2.4452 + -0.7529 1.3794 -0.8084 + -3.1711 0.5802 -0.5443 +Paramagnetic contribution to J (Hz): + -2.2034 -0.1472 -2.5555 + 0.4923 -1.6764 0.8218 + 3.1772 -0.5957 0.0561 +Fermi-contact contribution to J (Hz): + -0.8565 0.0000 0.0000 + 0.0000 -0.8565 0.0000 + 0.0000 0.0000 -0.8565 +Spin-dipolar contribution to J (Hz): + -0.0036 -0.0158 -0.1286 + 0.0135 -0.0106 0.0307 + 0.1331 -0.0338 -0.0161 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7034 -0.1955 -0.0519 + -0.1955 -0.0303 -0.0541 + -0.0519 -0.0541 -0.6730 + +Total spin-spin coupling tensor J (Hz): + 0.5373 -0.4849 -0.2908 + -0.4426 -1.1945 -0.0101 + 0.0872 -0.1034 -2.0338 + + Diagonalized JT*J matrix: + + J[9,11](DSO) 2.906 1.283 -0.457 iso= 1.244 + J[9,11](PSO) -2.169 -1.646 -0.008 iso= -1.275 + J[9,11](FC) -0.857 -0.857 -0.857 iso= -0.857 + J[9,11](SD) -0.003 -0.011 -0.017 iso= -0.010 + J[9,11](SD/FC) 0.728 -0.072 -0.656 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) 0.606 -1.302 -1.994 iso= -0.897 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6881 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9786 -0.0373 1.4897 + -0.0130 -1.8235 -0.2266 + 1.7057 -0.2801 -0.5311 +Paramagnetic contribution to J (Hz): + 1.0503 0.0106 -1.4180 + -0.0136 1.7613 0.2239 + -1.6332 0.2772 0.5979 +Fermi-contact contribution to J (Hz): + 0.7538 0.0000 0.0000 + 0.0000 0.7538 0.0000 + 0.0000 0.0000 0.7538 +Spin-dipolar contribution to J (Hz): + 0.1900 -0.0419 0.0502 + -0.0507 0.0112 0.0113 + -0.0284 0.0307 0.2091 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5559 0.1719 0.0587 + 0.1719 0.0723 0.0275 + 0.0587 0.0275 0.4836 + +Total spin-spin coupling tensor J (Hz): + 0.4596 0.1034 0.1806 + 0.0946 0.7751 0.0361 + 0.1027 0.0554 1.5133 + + Diagonalized JT*J matrix: + + J[9,12](DSO) -1.314 -1.801 -0.217 iso= -1.111 + J[9,12](PSO) 1.377 1.733 0.299 iso= 1.137 + J[9,12](FC) 0.754 0.754 0.754 iso= 0.754 + J[9,12](SD) 0.200 -0.003 0.213 iso= 0.137 + J[9,12](SD/FC) -0.600 0.112 0.488 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,12](Total) 0.417 0.795 1.536 iso= 0.916 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9834 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5695 -0.0818 0.9243 + -0.3169 -0.1309 -0.2760 + -1.1907 0.2468 -0.6058 +Paramagnetic contribution to J (Hz): + -0.4685 0.0439 -0.9363 + 0.2795 0.0938 0.2798 + 1.1829 -0.2440 0.5668 +Fermi-contact contribution to J (Hz): + -0.2257 0.0000 0.0000 + 0.0000 -0.2257 0.0000 + 0.0000 0.0000 -0.2257 +Spin-dipolar contribution to J (Hz): + -0.0552 0.0148 0.0024 + 0.0149 -0.0004 -0.0037 + 0.0035 -0.0040 -0.0244 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1436 -0.0460 -0.0215 + -0.0460 -0.0221 -0.0046 + -0.0215 -0.0046 -0.1215 + +Total spin-spin coupling tensor J (Hz): + -0.0362 -0.0690 -0.0311 + -0.0685 -0.2853 -0.0045 + -0.0258 -0.0058 -0.4107 + + Diagonalized JT*J matrix: + + J[9,13](DSO) 0.633 -0.178 -0.622 iso= -0.056 + J[9,13](PSO) -0.522 0.132 0.582 iso= 0.064 + J[9,13](FC) -0.226 -0.226 -0.226 iso= -0.226 + J[9,13](SD) -0.059 0.004 -0.024 iso= -0.027 + J[9,13](SD/FC) 0.157 -0.033 -0.124 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,13](Total) -0.017 -0.302 -0.414 iso= -0.244 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1377 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.5505 0.0050 -1.7479 + -0.0117 -4.6126 1.1399 + -1.8960 1.1758 1.6016 +Paramagnetic contribution to J (Hz): + 5.3527 -0.0586 1.4317 + -0.0410 4.3661 -1.0300 + 1.5869 -1.0677 -1.5887 +Fermi-contact contribution to J (Hz): + 12.1464 0.0000 0.0000 + 0.0000 12.1464 0.0000 + 0.0000 0.0000 12.1464 +Spin-dipolar contribution to J (Hz): + -0.0141 0.0165 0.0617 + 0.0139 0.0182 -0.0283 + 0.0392 -0.0227 -0.0914 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4823 0.2838 0.5032 + 0.2838 0.3551 -0.1590 + 0.5032 -0.1590 0.1275 + +Total spin-spin coupling tensor J (Hz): + 11.4522 0.2467 0.2486 + 0.2449 12.2733 -0.0773 + 0.2333 -0.0736 12.1954 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.858 0.039 -4.742 iso= -2.854 + J[10,11](PSO) 3.872 -0.213 4.471 iso= 2.710 + J[10,11](FC) 12.146 12.146 12.146 iso= 12.146 + J[10,11](SD) -0.054 -0.058 0.025 iso= -0.029 + J[10,11](SD/FC) -0.795 0.352 0.443 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 11.312 12.267 12.342 iso= 11.974 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4608 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.1960 -0.6861 -3.1122 + -0.0357 1.8922 0.5466 + 2.7202 -0.8951 -0.1750 +Paramagnetic contribution to J (Hz): + -2.4537 0.4075 3.1025 + -0.2516 -2.2029 -0.5596 + -2.8081 0.9014 -0.3436 +Fermi-contact contribution to J (Hz): + -0.6644 0.0000 0.0000 + 0.0000 -0.6644 0.0000 + 0.0000 0.0000 -0.6644 +Spin-dipolar contribution to J (Hz): + 0.0402 0.0006 0.1264 + -0.0276 -0.0135 -0.0253 + -0.1244 0.0364 0.0397 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7101 -0.2136 -0.0519 + -0.2136 -0.0963 -0.0393 + -0.0519 -0.0393 -0.6138 + +Total spin-spin coupling tensor J (Hz): + 0.8282 -0.4915 0.0648 + -0.5285 -1.0849 -0.0776 + -0.2642 0.0034 -1.7571 + + Diagonalized JT*J matrix: + + J[10,12](DSO) 3.172 1.823 -0.081 iso= 1.638 + J[10,12](PSO) -2.408 -2.203 -0.390 iso= -1.667 + J[10,12](FC) -0.664 -0.664 -0.664 iso= -0.664 + J[10,12](SD) 0.043 -0.017 0.040 iso= 0.022 + J[10,12](SD/FC) 0.708 -0.144 -0.564 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 0.851 -1.206 -1.659 iso= -0.671 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7004 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4283 -0.2434 -1.4880 + -0.2511 -1.6199 0.5429 + -1.5640 0.5623 -0.1668 +Paramagnetic contribution to J (Hz): + 1.4629 0.2098 1.4093 + 0.2178 1.5659 -0.5127 + 1.4879 -0.5328 0.1977 +Fermi-contact contribution to J (Hz): + 0.1760 0.0000 0.0000 + 0.0000 0.1760 0.0000 + 0.0000 0.0000 0.1760 +Spin-dipolar contribution to J (Hz): + 0.0264 -0.0019 0.0008 + -0.0023 0.0189 -0.0006 + -0.0041 0.0006 0.0149 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2156 0.0853 0.0021 + 0.0853 0.1057 -0.0024 + 0.0021 -0.0024 0.1100 + +Total spin-spin coupling tensor J (Hz): + 0.0214 0.0499 -0.0758 + 0.0498 0.2467 0.0271 + -0.0781 0.0277 0.3318 + + Diagonalized JT*J matrix: + + J[10,13](DSO) -2.004 -1.742 0.531 iso= -1.072 + J[10,13](PSO) 2.010 1.677 -0.461 iso= 1.076 + J[10,13](FC) 0.176 0.176 0.176 iso= 0.176 + J[10,13](SD) 0.026 0.018 0.016 iso= 0.020 + J[10,13](SD/FC) -0.216 0.127 0.089 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -0.008 0.256 0.352 iso= 0.200 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5121 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7771 -0.1171 -1.0752 + 0.1194 0.7805 0.2063 + 1.0436 -0.3184 0.2478 +Paramagnetic contribution to J (Hz): + -0.6534 0.0770 1.1160 + -0.1616 -0.8276 -0.2171 + -1.0221 0.3124 -0.3106 +Fermi-contact contribution to J (Hz): + 0.0394 0.0000 0.0000 + 0.0000 0.0394 0.0000 + 0.0000 0.0000 0.0394 +Spin-dipolar contribution to J (Hz): + 0.0114 0.0020 0.0179 + -0.0014 0.0110 -0.0060 + -0.0127 0.0016 -0.0034 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0585 -0.0175 -0.0006 + -0.0175 -0.0080 -0.0042 + -0.0006 -0.0042 -0.0505 + +Total spin-spin coupling tensor J (Hz): + 0.2330 -0.0556 0.0581 + -0.0611 -0.0048 -0.0210 + 0.0081 -0.0086 -0.0773 + + Diagonalized JT*J matrix: + + J[10,15](DSO) 0.787 0.277 0.741 iso= 0.602 + J[10,15](PSO) -0.844 -0.343 -0.605 iso= -0.597 + J[10,15](FC) 0.039 0.039 0.039 iso= 0.039 + J[10,15](SD) 0.011 -0.004 0.012 iso= 0.006 + J[10,15](SD/FC) -0.012 -0.044 0.056 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) -0.018 -0.075 0.243 iso= 0.050 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1019 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.2192 0.3776 2.5865 + 0.3884 -4.9492 0.0613 + 2.6825 0.0374 1.4203 +Paramagnetic contribution to J (Hz): + 5.0810 -0.3698 -2.1859 + -0.3783 4.6455 -0.1861 + -2.2618 -0.1673 -1.9388 +Fermi-contact contribution to J (Hz): + 15.1988 0.0000 0.0000 + 0.0000 15.1988 0.0000 + 0.0000 0.0000 15.1988 +Spin-dipolar contribution to J (Hz): + 0.2990 -0.0841 -0.0313 + -0.0869 -0.0031 0.0306 + -0.0553 0.0365 0.1725 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.1069 0.3280 -0.4865 + 0.3280 0.3788 0.1513 + -0.4865 0.1513 0.7282 + +Total spin-spin coupling tensor J (Hz): + 14.2528 0.2517 -0.1173 + 0.2512 15.2709 0.0570 + -0.1211 0.0579 15.5811 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -4.851 -4.860 0.963 iso= -2.916 + J[11,12](PSO) 4.775 4.573 -1.560 iso= 2.596 + J[11,12](FC) 15.199 15.199 15.199 iso= 15.199 + J[11,12](SD) 0.311 -0.028 0.185 iso= 0.156 + J[11,12](SD/FC) -1.252 0.443 0.809 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 14.182 15.327 15.596 iso= 15.035 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4457 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2662 -0.0562 2.7293 + -0.7151 1.8810 -0.9025 + -3.1974 0.5613 -0.2489 +Paramagnetic contribution to J (Hz): + -2.5026 -0.2395 -2.8283 + 0.4295 -2.1983 0.9105 + 3.1882 -0.5755 -0.2871 +Fermi-contact contribution to J (Hz): + -0.7621 0.0000 0.0000 + 0.0000 -0.7621 0.0000 + 0.0000 0.0000 -0.7621 +Spin-dipolar contribution to J (Hz): + 0.0265 -0.0240 -0.1373 + 0.0066 -0.0098 0.0359 + 0.1406 -0.0324 0.0120 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7653 -0.2252 -0.0614 + -0.2252 -0.0834 -0.0458 + -0.0614 -0.0458 -0.6819 + +Total spin-spin coupling tensor J (Hz): + 0.7934 -0.5448 -0.2977 + -0.5042 -1.1727 -0.0019 + 0.0700 -0.0924 -1.9681 + + Diagonalized JT*J matrix: + + J[11,13](DSO) 3.244 1.805 -0.151 iso= 1.633 + J[11,13](PSO) -2.448 -2.194 -0.346 iso= -1.663 + J[11,13](FC) -0.762 -0.762 -0.762 iso= -0.762 + J[11,13](SD) 0.028 -0.012 0.012 iso= 0.010 + J[11,13](SD/FC) 0.779 -0.133 -0.646 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 0.841 -1.296 -1.893 iso= -0.782 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7143 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5537 -0.2273 1.6106 + -0.4895 -1.0188 -0.4406 + -0.7378 0.1410 -1.4658 +Paramagnetic contribution to J (Hz): + -0.4182 0.1824 -1.5842 + 0.4422 0.9733 0.4428 + 0.7420 -0.1333 1.4871 +Fermi-contact contribution to J (Hz): + 0.8347 0.0000 0.0000 + 0.0000 0.8347 0.0000 + 0.0000 0.0000 0.8347 +Spin-dipolar contribution to J (Hz): + -0.0159 0.0292 0.2113 + -0.0180 0.0062 -0.0553 + -0.2134 0.0499 -0.0195 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2242 0.0471 -0.2197 + 0.0471 0.0601 0.0657 + -0.2197 0.0657 0.1641 + +Total spin-spin coupling tensor J (Hz): + 0.7301 0.0314 0.0180 + -0.0182 0.8556 0.0127 + -0.4289 0.1233 1.0005 + + Diagonalized JT*J matrix: + + J[11,14](DSO) 0.326 -1.091 -1.166 iso= -0.644 + J[11,14](PSO) -0.210 1.033 1.219 iso= 0.681 + J[11,14](FC) 0.835 0.835 0.835 iso= 0.835 + J[11,14](SD) -0.019 0.008 -0.019 iso= -0.010 + J[11,14](SD/FC) -0.310 0.064 0.245 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 0.622 0.850 1.115 iso= 0.862 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9315 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3319 0.1343 0.9535 + 0.1649 -1.2675 -0.0568 + 1.2284 -0.1248 0.3875 +Paramagnetic contribution to J (Hz): + 1.3499 -0.1418 -0.8758 + -0.1744 1.2216 0.0488 + -1.1678 0.1211 -0.3332 +Fermi-contact contribution to J (Hz): + -0.0792 0.0000 0.0000 + 0.0000 -0.0792 0.0000 + 0.0000 0.0000 -0.0792 +Spin-dipolar contribution to J (Hz): + -0.0071 0.0000 -0.0369 + 0.0079 0.0089 0.0117 + 0.0333 -0.0058 0.0327 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0928 0.0334 0.0046 + 0.0334 0.0306 0.0011 + 0.0046 0.0011 0.0622 + +Total spin-spin coupling tensor J (Hz): + -0.1611 0.0259 0.0455 + 0.0318 -0.0856 0.0048 + 0.0985 -0.0084 0.0699 + + Diagonalized JT*J matrix: + + J[11,15](DSO) -1.220 0.429 -1.421 iso= -0.737 + J[11,15](PSO) 1.173 -0.372 1.438 iso= 0.746 + J[11,15](FC) -0.079 -0.079 -0.079 iso= -0.079 + J[11,15](SD) 0.010 0.033 -0.008 iso= 0.012 + J[11,15](SD/FC) 0.039 0.062 -0.101 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) -0.078 0.073 -0.172 iso= -0.059 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1357 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.5554 0.0215 -1.8329 + 0.0083 -4.5160 1.1599 + -1.9629 1.1958 1.7223 +Paramagnetic contribution to J (Hz): + 5.3624 -0.0760 1.5146 + -0.0647 4.2719 -1.0520 + 1.6272 -1.0831 -1.7280 +Fermi-contact contribution to J (Hz): + 13.2031 0.0000 0.0000 + 0.0000 13.2031 0.0000 + 0.0000 0.0000 13.2031 +Spin-dipolar contribution to J (Hz): + 0.0116 0.0074 0.0544 + 0.0064 0.0135 -0.0246 + 0.0440 -0.0218 -0.0812 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4912 0.2855 0.4984 + 0.2855 0.3562 -0.1571 + 0.4984 -0.1571 0.1352 + +Total spin-spin coupling tensor J (Hz): + 12.5306 0.2384 0.2345 + 0.2355 13.3288 -0.0738 + 0.2068 -0.0662 13.2514 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -3.907 0.201 -4.643 iso= -2.783 + J[12,13](PSO) 3.925 -0.392 4.373 iso= 2.635 + J[12,13](FC) 13.203 13.203 13.203 iso= 13.203 + J[12,13](SD) -0.025 -0.049 0.018 iso= -0.019 + J[12,13](SD/FC) -0.793 0.349 0.444 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 12.403 13.314 13.395 iso= 13.037 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8780 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9320 -0.7703 -2.9248 + -0.6518 -2.4663 0.8549 + -1.8719 0.5946 -1.5563 +Paramagnetic contribution to J (Hz): + 0.9878 0.7182 2.8512 + 0.5933 2.3615 -0.8397 + 1.7397 -0.5648 1.4081 +Fermi-contact contribution to J (Hz): + -1.0885 0.0000 0.0000 + 0.0000 -1.0885 0.0000 + 0.0000 0.0000 -1.0885 +Spin-dipolar contribution to J (Hz): + -0.0227 -0.0032 -0.0801 + 0.0151 -0.0013 0.0207 + 0.0829 -0.0194 0.0095 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1529 0.1267 0.2177 + 0.1267 0.2204 -0.0907 + 0.2177 -0.0907 -0.0673 + +Total spin-spin coupling tensor J (Hz): + -1.2084 0.0714 0.0641 + 0.0833 -0.9743 -0.0548 + 0.1684 -0.0804 -1.2946 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -2.723 -3.486 1.255 iso= -1.652 + J[12,14](PSO) 2.602 3.368 -1.213 iso= 1.586 + J[12,14](FC) -1.089 -1.089 -1.089 iso= -1.089 + J[12,14](SD) 0.000 -0.010 -0.005 iso= -0.005 + J[12,14](SD/FC) 0.262 0.086 -0.347 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) -0.948 -1.131 -1.399 iso= -1.159 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1663 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3199 -0.0831 -2.0686 + 0.4833 3.8323 0.3323 + 2.9987 -0.9262 2.2872 +Paramagnetic contribution to J (Hz): + -2.5066 -0.1973 2.6808 + -0.7615 -4.3683 -0.4582 + -2.3673 0.7956 -2.6437 +Fermi-contact contribution to J (Hz): + -0.2175 0.0000 0.0000 + 0.0000 -0.2175 0.0000 + 0.0000 0.0000 -0.2175 +Spin-dipolar contribution to J (Hz): + -0.0700 0.0423 0.1949 + 0.0028 0.0050 -0.0641 + -0.1430 0.0207 -0.1446 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.9117 -0.2851 0.6930 + -0.2851 -0.4924 -0.1571 + 0.6930 -0.1571 -0.4188 + +Total spin-spin coupling tensor J (Hz): + 1.4374 -0.5232 1.5000 + -0.5606 -1.2409 -0.3469 + 1.1814 -0.2669 -1.1373 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 3.915 2.199 3.325 iso= 3.146 + J[12,15](PSO) -4.506 -2.627 -2.385 iso= -3.173 + J[12,15](FC) -0.217 -0.217 -0.217 iso= -0.217 + J[12,15](SD) 0.013 -0.144 -0.078 iso= -0.070 + J[12,15](SD/FC) -0.546 -0.493 1.039 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) -1.342 -1.283 1.684 iso= -0.314 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6222 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5122 -0.2970 -0.6617 + -0.0559 -0.3557 0.1313 + 1.5199 -0.4116 -0.6840 +Paramagnetic contribution to J (Hz): + -0.4031 0.2646 0.7449 + 0.0207 0.3048 -0.1481 + -1.4620 0.4011 0.6609 +Fermi-contact contribution to J (Hz): + -0.1960 0.0000 0.0000 + 0.0000 -0.1960 0.0000 + 0.0000 0.0000 -0.1960 +Spin-dipolar contribution to J (Hz): + -0.0791 0.0244 0.0342 + 0.0191 -0.0027 -0.0127 + -0.0111 -0.0015 -0.0353 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1198 -0.0365 -0.0186 + -0.0365 -0.0102 -0.0057 + -0.0186 -0.0057 -0.1099 + +Total spin-spin coupling tensor J (Hz): + -0.0462 -0.0445 0.0989 + -0.0526 -0.2599 -0.0353 + 0.0282 -0.0177 -0.3643 + + Diagonalized JT*J matrix: + + J[12,16](DSO) 0.626 -0.384 -0.769 iso= -0.176 + J[12,16](PSO) -0.497 0.326 0.733 iso= 0.188 + J[12,16](FC) -0.196 -0.196 -0.196 iso= -0.196 + J[12,16](SD) -0.081 0.003 -0.039 iso= -0.039 + J[12,16](SD/FC) 0.123 -0.019 -0.105 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) -0.025 -0.269 -0.376 iso= -0.223 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9563 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3976 -0.5182 -0.9686 + -0.4621 -1.1133 0.2061 + -0.4543 0.0780 -1.5668 +Paramagnetic contribution to J (Hz): + -0.3013 0.4811 0.9612 + 0.4240 1.0737 -0.2025 + 0.4380 -0.0721 1.5338 +Fermi-contact contribution to J (Hz): + -0.1527 0.0000 0.0000 + 0.0000 -0.1527 0.0000 + 0.0000 0.0000 -0.1527 +Spin-dipolar contribution to J (Hz): + 0.0200 -0.0119 -0.0774 + 0.0010 0.0083 0.0207 + 0.0394 -0.0082 0.0207 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0162 0.0096 -0.0587 + 0.0096 0.0462 0.0054 + -0.0587 0.0054 -0.0303 + +Total spin-spin coupling tensor J (Hz): + -0.0526 -0.0394 -0.1435 + -0.0274 -0.1378 0.0297 + -0.0357 0.0031 -0.1953 + + Diagonalized JT*J matrix: + + J[12,17](DSO) 0.747 -1.251 -1.779 iso= -0.761 + J[12,17](PSO) -0.642 1.202 1.747 iso= 0.769 + J[12,17](FC) -0.153 -0.153 -0.153 iso= -0.153 + J[12,17](SD) 0.030 0.006 0.012 iso= 0.016 + J[12,17](SD/FC) 0.007 0.048 -0.055 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) -0.011 -0.148 -0.227 iso= -0.129 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3900 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.7475 -0.2217 6.1935 + -1.0363 -0.8420 -1.6736 + -1.1558 0.1494 -2.1528 +Paramagnetic contribution to J (Hz): + -2.1121 -0.0060 -5.6804 + 0.8514 0.3592 1.5221 + 2.0543 -0.3965 1.4226 +Fermi-contact contribution to J (Hz): + 11.2823 0.0000 0.0000 + 0.0000 11.2823 0.0000 + 0.0000 0.0000 11.2823 +Spin-dipolar contribution to J (Hz): + 0.2472 -0.0563 0.3706 + -0.1245 -0.1212 -0.0570 + -0.2370 0.0938 0.1643 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1389 0.0408 -0.1274 + 0.0408 0.0778 0.0286 + -0.1274 0.0286 0.0610 + +Total spin-spin coupling tensor J (Hz): + 12.0260 -0.2432 0.7563 + -0.2686 10.7562 -0.1799 + 0.5341 -0.1248 10.7773 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -3.305 -0.914 3.972 iso= -0.082 + J[13,14](PSO) 2.256 0.402 -2.988 iso= -0.110 + J[13,14](FC) 11.282 11.282 11.282 iso= 11.282 + J[13,14](SD) 0.140 -0.146 0.297 iso= 0.097 + J[13,14](SD/FC) 0.124 0.085 -0.209 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 10.496 10.709 12.354 iso= 11.187 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8714 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6304 0.2124 -0.0207 + 0.3190 -2.7919 0.4677 + 0.9329 0.2287 1.3862 +Paramagnetic contribution to J (Hz): + 3.4880 -0.1919 0.1553 + -0.3054 2.6676 -0.4800 + -0.8619 -0.2253 -1.3165 +Fermi-contact contribution to J (Hz): + -0.9740 0.0000 0.0000 + 0.0000 -0.9740 0.0000 + 0.0000 0.0000 -0.9740 +Spin-dipolar contribution to J (Hz): + -0.0104 -0.0049 -0.0632 + 0.0052 -0.0019 0.0151 + 0.0286 -0.0081 -0.0081 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0771 0.0345 -0.0859 + 0.0345 0.2398 -0.0422 + -0.0859 -0.0422 -0.3170 + +Total spin-spin coupling tensor J (Hz): + -1.0497 0.0502 -0.0145 + 0.0533 -0.8605 -0.0394 + 0.0137 -0.0469 -1.2293 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -2.765 -3.637 1.366 iso= -1.679 + J[13,15](PSO) 2.645 3.502 -1.308 iso= 1.613 + J[13,15](FC) -0.974 -0.974 -0.974 iso= -0.974 + J[13,15](SD) -0.002 -0.012 -0.006 iso= -0.007 + J[13,15](SD/FC) 0.253 0.059 -0.312 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) -0.843 -1.062 -1.234 iso= -1.047 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1716 -0.0165 2.2076 + -0.2646 -1.2118 -0.5059 + -0.0213 0.0501 -0.8182 +Paramagnetic contribution to J (Hz): + 0.2593 -0.0118 -2.1363 + 0.2329 1.1617 0.5030 + 0.0610 -0.0451 0.8950 +Fermi-contact contribution to J (Hz): + 0.9104 0.0000 0.0000 + 0.0000 0.9104 0.0000 + 0.0000 0.0000 0.9104 +Spin-dipolar contribution to J (Hz): + -0.0412 0.0382 0.2348 + -0.0131 0.0045 -0.0649 + -0.2289 0.0505 -0.0529 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2333 0.0537 -0.2327 + 0.0537 0.0807 0.0659 + -0.2327 0.0659 0.1528 + +Total spin-spin coupling tensor J (Hz): + 0.7235 0.0635 0.0734 + 0.0088 0.9455 -0.0019 + -0.4219 0.1214 1.0871 + + Diagonalized JT*J matrix: + + J[13,17](DSO) 0.648 -1.222 -1.628 iso= -0.734 + J[13,17](PSO) -0.511 1.164 1.663 iso= 0.772 + J[13,17](FC) 0.910 0.910 0.910 iso= 0.910 + J[13,17](SD) -0.043 0.008 -0.055 iso= -0.030 + J[13,17](SD/FC) -0.351 0.087 0.265 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) 0.653 0.948 1.155 iso= 0.919 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1368 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.1171 -0.5149 -3.2617 + -0.5475 -4.4535 1.3415 + -3.5372 1.4054 0.0247 +Paramagnetic contribution to J (Hz): + 3.7228 0.5365 3.1671 + 0.5679 4.1912 -1.2594 + 3.4351 -1.3219 0.2358 +Fermi-contact contribution to J (Hz): + 12.9445 0.0000 0.0000 + 0.0000 12.9445 0.0000 + 0.0000 0.0000 12.9445 +Spin-dipolar contribution to J (Hz): + 0.0082 0.0101 0.0582 + 0.0064 0.0188 -0.0275 + 0.0235 -0.0190 -0.0949 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3121 -0.0015 -0.3284 + -0.0015 0.4431 -0.0511 + -0.3284 -0.0511 -0.7551 + +Total spin-spin coupling tensor J (Hz): + 12.8705 0.0302 -0.3648 + 0.0253 13.1441 0.0035 + -0.4070 0.0134 12.3549 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -3.760 -0.048 -4.738 iso= -2.849 + J[14,15](PSO) 3.790 -0.111 4.471 iso= 2.717 + J[14,15](FC) 12.945 12.945 12.945 iso= 12.945 + J[14,15](SD) -0.037 -0.054 0.023 iso= -0.023 + J[14,15](SD/FC) -0.789 0.340 0.449 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 12.148 13.071 13.150 iso= 12.790 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7852 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.3329 0.3186 1.5524 + 0.1043 -2.7615 0.0374 + -0.3938 0.5217 1.1086 +Paramagnetic contribution to J (Hz): + 3.1982 -0.3028 -1.4048 + -0.0901 2.6198 -0.0506 + 0.5268 -0.5312 -1.0306 +Fermi-contact contribution to J (Hz): + -0.8868 0.0000 0.0000 + 0.0000 -0.8868 0.0000 + 0.0000 0.0000 -0.8868 +Spin-dipolar contribution to J (Hz): + 0.0381 0.0021 0.1118 + -0.0238 0.0002 -0.0243 + -0.1216 0.0336 0.0263 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1996 0.0155 -0.0594 + 0.0155 0.2730 -0.0674 + -0.0594 -0.0674 -0.4726 + +Total spin-spin coupling tensor J (Hz): + -0.7838 0.0333 0.2000 + 0.0058 -0.7553 -0.1050 + -0.0481 -0.0433 -1.2551 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -2.740 -3.205 0.959 iso= -1.662 + J[14,16](PSO) 2.603 3.101 -0.916 iso= 1.596 + J[14,16](FC) -0.887 -0.887 -0.887 iso= -0.887 + J[14,16](SD) -0.003 0.039 0.028 iso= 0.022 + J[14,16](SD/FC) 0.284 0.176 -0.460 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) -0.742 -0.776 -1.276 iso= -0.931 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4927 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9649 0.6057 4.6666 + -0.0249 1.2209 -1.1252 + -1.0621 0.3049 1.7109 +Paramagnetic contribution to J (Hz): + -0.9001 -0.6507 -4.0744 + -0.0071 -1.5988 1.0429 + 1.7717 -0.4166 -1.4928 +Fermi-contact contribution to J (Hz): + -0.8135 0.0000 0.0000 + 0.0000 -0.8135 0.0000 + 0.0000 0.0000 -0.8135 +Spin-dipolar contribution to J (Hz): + -0.0082 -0.0154 -0.1330 + 0.0166 -0.0105 0.0328 + 0.1488 -0.0376 -0.0139 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0032 0.0603 0.7450 + 0.0603 -0.1273 -0.1596 + 0.7450 -0.1596 0.1304 + +Total spin-spin coupling tensor J (Hz): + -0.7601 -0.0002 1.2043 + 0.0448 -1.3293 -0.2091 + 1.6035 -0.3089 -0.4789 + + Diagonalized JT*J matrix: + + J[14,17](DSO) 3.150 1.338 -0.591 iso= 1.299 + J[14,17](PSO) -2.375 -1.715 0.099 iso= -1.331 + J[14,17](FC) -0.813 -0.813 -0.813 iso= -0.813 + J[14,17](SD) -0.005 -0.010 -0.018 iso= -0.011 + J[14,17](SD/FC) 0.779 -0.095 -0.685 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) 0.736 -1.295 -2.009 iso= -0.856 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4582 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.7050 -1.2209 -1.5150 + -0.4619 -1.3700 0.2260 + 5.3514 -1.4891 -2.8872 +Paramagnetic contribution to J (Hz): + -2.0002 1.0190 2.3680 + 0.2018 0.9250 -0.4905 + -5.0265 1.3566 1.9415 +Fermi-contact contribution to J (Hz): + 10.5869 0.0000 0.0000 + 0.0000 10.5869 0.0000 + 0.0000 0.0000 10.5869 +Spin-dipolar contribution to J (Hz): + 0.1634 -0.1170 -0.3531 + -0.0299 -0.1283 0.1081 + 0.4341 -0.0886 0.0280 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3516 0.1187 -0.0966 + 0.1187 0.1396 0.0306 + -0.0966 0.0306 0.2123 + +Total spin-spin coupling tensor J (Hz): + 11.1035 -0.2002 0.4033 + -0.1714 10.1533 -0.1257 + 0.6623 -0.1904 9.8816 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -3.525 -1.510 3.484 iso= -0.517 + J[15,16](PSO) 2.374 1.030 -2.537 iso= 0.289 + J[15,16](FC) 10.587 10.587 10.587 iso= 10.587 + J[15,16](SD) 0.024 -0.148 0.187 iso= 0.021 + J[15,16](SD/FC) 0.207 0.166 -0.373 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 9.667 10.124 11.347 iso= 10.379 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1106 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0733 -1.6494 -3.2206 + -1.5620 -4.6186 0.8460 + -2.4276 0.6478 -4.7258 +Paramagnetic contribution to J (Hz): + 0.0207 1.5706 3.3951 + 1.4967 4.3251 -0.9449 + 2.7241 -0.7772 3.9269 +Fermi-contact contribution to J (Hz): + 17.5838 0.0000 0.0000 + 0.0000 17.5838 0.0000 + 0.0000 0.0000 17.5838 +Spin-dipolar contribution to J (Hz): + 0.2216 -0.0481 0.1700 + -0.0608 -0.0296 0.0012 + 0.0519 0.0308 0.3520 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5677 0.1434 -1.0245 + 0.1434 0.4455 0.2183 + -1.0245 0.2183 0.1222 + +Total spin-spin coupling tensor J (Hz): + 17.3317 0.0166 -0.6800 + 0.0173 17.7063 0.1206 + -0.6762 0.1196 17.2591 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -5.190 -5.102 1.022 iso= -3.090 + J[15,17](PSO) 5.067 4.803 -1.598 iso= 2.758 + J[15,17](FC) 17.584 17.584 17.584 iso= 17.584 + J[15,17](SD) 0.403 -0.045 0.186 iso= 0.181 + J[15,17](SD/FC) -1.256 0.457 0.799 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 16.607 17.697 17.992 iso= 17.432 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8802 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -7.8519 -0.7439 -9.1411 + 0.2538 -6.4655 3.4775 + -0.1121 1.2194 3.9975 +Paramagnetic contribution to J (Hz): + 7.9471 0.2593 7.7477 + -0.5949 5.4043 -2.7519 + 0.0172 -0.8185 -1.8110 +Fermi-contact contribution to J (Hz): + 2.8329 0.0000 0.0000 + 0.0000 2.8329 0.0000 + 0.0000 0.0000 2.8329 +Spin-dipolar contribution to J (Hz): + 0.7956 -0.3508 -1.0400 + -0.0986 -0.0881 0.3445 + 1.2372 -0.2232 0.6223 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.7294 1.2906 -0.3661 + 1.2906 3.2295 -0.4735 + -0.3661 -0.4735 -1.5007 + +Total spin-spin coupling tensor J (Hz): + 1.9944 0.4552 -2.7995 + 0.8509 4.9131 0.5966 + 0.7762 -0.2958 4.1410 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -8.468 4.910 -6.762 iso= -3.440 + J[16,17](PSO) 8.552 -2.554 5.543 iso= 3.847 + J[16,17](FC) 2.833 2.833 2.833 iso= 2.833 + J[16,17](SD) 0.862 0.617 -0.149 iso= 0.443 + J[16,17](SD/FC) -2.084 -1.510 3.593 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 1.694 4.296 5.058 iso= 3.683 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 8 H 9 H 10 H 11 H 12 H 13 H + 8 H 0.000 3.380 10.347 -0.974 0.734 0.000 + 9 H 3.380 0.000 17.605 -0.897 0.916 -0.244 + 10 H 10.347 17.605 0.000 11.974 -0.671 0.200 + 11 H -0.974 -0.897 11.974 0.000 15.035 -0.782 + 12 H 0.734 0.916 -0.671 15.035 0.000 13.037 + 13 H 0.000 -0.244 0.200 -0.782 13.037 0.000 + 14 H 0.000 0.000 0.000 0.862 -1.159 11.187 + 15 H 0.000 0.000 0.050 -0.059 -0.314 -1.047 + 16 H 0.000 0.000 0.000 0.000 -0.223 0.000 + 17 H 0.000 0.000 0.000 0.000 -0.129 0.919 + 14 H 15 H 16 H 17 H + 8 H 0.000 0.000 0.000 0.000 + 9 H 0.000 0.000 0.000 0.000 + 10 H 0.000 0.050 0.000 0.000 + 11 H 0.862 -0.059 0.000 0.000 + 12 H -1.159 -0.314 -0.223 -0.129 + 13 H 11.187 -1.047 0.000 0.919 + 14 H 0.000 12.790 -0.931 -0.856 + 15 H 12.790 0.000 10.379 17.432 + 16 H -0.931 10.379 0.000 3.683 + 17 H -0.856 17.432 3.683 0.000 + +NMR spin-spin coupling calculation done in 3.5 sec + +Maximum memory used throughout the entire PROP-calculation: 130.2 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +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.7019 + +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 ... 109.616 sec (= 1.827 min) +Startup calculation ... 4.378 sec (= 0.073 min) 4.0 % +SCF iterations ... 44.223 sec (= 0.737 min) 40.3 % +Property integrals ... 4.167 sec (= 0.069 min) 3.8 % +SCF Response ... 52.520 sec (= 0.875 min) 47.9 % +Property calculations ... 4.329 sec (= 0.072 min) 3.9 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 50 seconds 363 msec