diff --git a/Butadien/p_{0,17}/orca_nmr.out b/Butadien/p_{0,17}/orca_nmr.out new file mode 100644 index 0000000..6243e73 --- /dev/null +++ b/Butadien/p_{0,17}/orca_nmr.out @@ -0,0 +1,3352 @@ + + ***************** + * 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 14:17:25 2026 + * Host name: algochem-pc1 + * Process ID: 76810 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,17} + *********************************** + + + +*************************************** +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 -2.282562 0.600196 -0.708633 + C -0.940355 1.280292 -0.686940 + C -0.093078 0.900571 0.543037 + C 1.380574 1.380150 0.432748 + C 2.362883 0.246297 0.077942 + C 1.752132 -0.728866 -0.934656 + C 0.480008 -1.409251 -0.371740 + C -0.163326 -0.622975 0.794548 + C -1.613627 -1.065583 1.049531 + C -2.588257 -0.451575 0.078385 + H -3.040882 0.991649 -1.408477 + H -0.390005 1.043928 -1.628109 + H -1.075092 2.384674 -0.717035 + H -0.564458 1.398982 1.418332 + H 1.698816 1.856751 1.383236 + H 1.444062 2.177869 -0.339351 + H 3.309247 0.674649 -0.313026 + H 2.642644 -0.313899 0.996948 + H 2.497938 -1.493807 -1.234282 + H 1.508934 -0.168109 -1.863499 + H -0.268063 -1.544842 -1.181245 + H 0.720529 -2.431136 -0.008703 + H 0.423599 -0.834332 1.714574 + H -1.918329 -0.802286 2.089477 + H -1.685486 -2.175562 1.004213 + H -3.597849 -0.893783 0.022215 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.313417 1.134206 -1.339122 + 1 C 6.0000 0 12.011 -1.777013 2.419401 -1.298128 + 2 C 6.0000 0 12.011 -0.175892 1.701833 1.026191 + 3 C 6.0000 0 12.011 2.608907 2.608106 0.817775 + 4 C 6.0000 0 12.011 4.465202 0.465434 0.147289 + 5 C 6.0000 0 12.011 3.311050 -1.377357 -1.766244 + 6 C 6.0000 0 12.011 0.907084 -2.663098 -0.702487 + 7 C 6.0000 0 12.011 -0.308641 -1.177252 1.501478 + 8 C 6.0000 0 12.011 -3.049313 -2.013660 1.983326 + 9 C 6.0000 0 12.011 -4.891097 -0.853353 0.148126 + 10 H 1.0000 0 1.008 -5.746434 1.873945 -2.661636 + 11 H 1.0000 0 1.008 -0.737003 1.972738 -3.076680 + 12 H 1.0000 0 1.008 -2.031629 4.506381 -1.355000 + 13 H 1.0000 0 1.008 -1.066671 2.643693 2.680259 + 14 H 1.0000 0 1.008 3.210297 3.508751 2.613937 + 15 H 1.0000 0 1.008 2.728882 4.115576 -0.641280 + 16 H 1.0000 0 1.008 6.253571 1.274902 -0.591533 + 17 H 1.0000 0 1.008 4.993873 -0.593183 1.883959 + 18 H 1.0000 0 1.008 4.720419 -2.822886 -2.332455 + 19 H 1.0000 0 1.008 2.851472 -0.317680 -3.521503 + 20 H 1.0000 0 1.008 -0.506566 -2.919328 -2.232230 + 21 H 1.0000 0 1.008 1.361602 -4.594181 -0.016446 + 22 H 1.0000 0 1.008 0.800486 -1.576659 3.240075 + 23 H 1.0000 0 1.008 -3.625116 -1.516101 3.948539 + 24 H 1.0000 0 1.008 -3.185107 -4.111216 1.897688 + 25 H 1.0000 0 1.008 -6.798949 -1.689005 0.041980 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504832477824 0.00000000 0.00000000 + C 2 1 0 1.541074226992 112.98732976 0.00000000 + C 3 2 1 1.553644070521 112.87818773 169.02680839 + C 4 3 2 1.541570917839 113.18514374 256.70163171 + C 5 4 3 1.532747327570 111.47492647 38.27180864 + C 6 5 4 1.548579233574 111.51321751 298.88599209 + C 3 2 1 1.545763558485 110.34892845 44.13891784 + C 8 3 2 1.537625169719 110.70527420 299.97898852 + C 1 2 3 1.348728661292 123.10552869 345.49368560 + H 1 2 3 1.103660408797 117.49592865 165.60288335 + H 2 1 3 1.115594975588 109.39601939 123.52597967 + H 2 1 3 1.112977704232 109.88199187 237.47657632 + H 3 2 1 1.112094405321 106.54167032 288.18096701 + H 4 3 2 1.109889148478 110.10424682 134.06377394 + H 4 3 2 1.111990645152 108.95857142 18.59809640 + H 5 4 3 1.109930733615 109.90888494 161.32637808 + H 5 4 3 1.112051169494 109.91451007 277.28843702 + H 6 5 4 1.109566159809 110.43702650 175.83316122 + H 6 5 4 1.111909618135 108.55224967 60.49278442 + H 7 6 5 1.110537475886 110.00066987 143.44229574 + H 7 6 5 1.110808339920 110.18895520 259.67262473 + H 8 3 2 1.111575718406 107.34258192 182.54111242 + H 9 8 3 1.115193392165 110.14450134 282.51642479 + H 9 8 3 1.113225411786 109.94670462 167.49782819 + H 10 1 2 1.103620854564 119.34783629 179.09805525 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.843721260518 0.00000000 0.00000000 + C 2 1 0 2.912208241059 112.98732976 0.00000000 + C 3 2 1 2.935961802876 112.87818773 169.02680839 + C 4 3 2 2.913146850733 113.18514374 256.70163171 + C 5 4 3 2.896472681608 111.47492647 38.27180864 + C 6 5 4 2.926390648133 111.51321751 298.88599209 + C 3 2 1 2.921069793333 110.34892845 44.13891784 + C 8 3 2 2.905690467393 110.70527420 299.97898852 + C 1 2 3 2.548727798812 123.10552869 345.49368560 + H 1 2 3 2.085615917477 117.49592865 165.60288335 + H 2 1 3 2.108168980240 109.39601939 123.52597967 + H 2 1 3 2.103223054159 109.88199187 237.47657632 + H 3 2 1 2.101553861122 106.54167032 288.18096701 + H 4 3 2 2.097386529634 110.10424682 134.06377394 + H 4 3 2 2.101357782820 108.95857142 18.59809640 + H 5 4 3 2.097465114155 109.90888494 161.32637808 + H 5 4 3 2.101472157251 109.91451007 277.28843702 + H 6 5 4 2.096776169505 110.43702650 175.83316122 + H 6 5 4 2.101204663949 108.55224967 60.49278442 + H 7 6 5 2.098611690881 110.00066987 143.44229574 + H 7 6 5 2.099123549724 110.18895520 259.67262473 + H 8 3 2 2.100573684904 107.34258192 182.54111242 + H 9 8 3 2.107410097551 110.14450134 282.51642479 + H 9 8 3 2.103691153597 109.94670462 167.49782819 + H 10 1 2 2.085541170810 119.34783629 179.09805525 + +--------------------- +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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 ... 26 +Number of basis functions ... 1248 +Number of shells ... 376 +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 ... 5452 + # of shells in Aux-J ... 1292 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5452 + # of shells in Aux-JK ... 1292 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5452 + # of shells in Aux-C ... 1292 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 376 + => 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 ... 70876 +Shell pairs after pre-screening ... 58459 +Total number of primitive shell pairs ... 176204 +Primitive shell pairs kept ... 105337 + la=0 lb=0: 6062 shell pairs + la=1 lb=0: 14225 shell pairs + la=1 lb=1: 8011 shell pairs + la=2 lb=0: 7197 shell pairs + la=2 lb=1: 8069 shell pairs + la=2 lb=2: 2105 shell pairs + la=3 lb=0: 3491 shell pairs + la=3 lb=1: 3776 shell pairs + la=3 lb=2: 1961 shell pairs + la=3 lb=3: 470 shell pairs + la=4 lb=0: 1024 shell pairs + la=4 lb=1: 1150 shell pairs + la=4 lb=2: 595 shell pairs + la=4 lb=3: 275 shell pairs + la=4 lb=4: 48 shell pairs + +Checking whether 4 symmetric matrices of dimension 1248 fit in memory +:Max Core in MB = 4096.00 + MB in use = 81.06 + MB left = 4014.94 + MB needed = 23.78 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.2 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.173212987654 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.935e-06 +Time for diagonalization ... 0.155 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.097 sec +Total time needed ... 0.262 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 ... 115056 +Total number of batches ... 1812 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4425 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 5.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 145.2 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 .... 5452 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 1248 + Nuclear Repulsion ENuc .... 560.1732129877 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 ( 0.5 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.7 sec) + promolecular density results + # of electrons = 75.994861385 + EX = -55.847460612 + EC = -2.514631645 + EX+EC = -58.362092257 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.2 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.9 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 2.8 sec +Maximum memory used throughout the entire GUESS-calculation: 140.0 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 -390.6293922580695153 0.00e+00 1.46e-03 5.62e-02 1.56e-01 0.700 10.3 + 2 -390.7699749225934056 -1.41e-01 1.06e-03 4.53e-02 7.23e-02 0.700 9.5 + ***Turning on AO-DIIS*** + 3 -390.8184229585610865 -4.84e-02 4.96e-04 1.19e-02 2.40e-02 0.700 9.1 + 4 -390.8477368397863074 -2.93e-02 1.06e-03 2.64e-02 1.48e-02 0.000 9.3 + 5 -390.9145233600094116 -6.68e-02 1.58e-04 6.67e-03 5.51e-03 0.000 9.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -390.9150981553884776 -5.75e-04 5.91e-05 9.09e-04 1.06e-03 8.9 + *** Restarting incremental Fock matrix formation *** + 7 -390.9151334528831967 -3.53e-05 7.01e-05 1.26e-03 2.17e-04 10.3 + 8 -390.9151361244298641 -2.67e-06 2.47e-05 9.58e-04 2.97e-04 7.7 + 9 -390.9151369969064262 -8.72e-07 1.95e-05 4.09e-04 2.84e-04 7.5 + 10 -390.9151377119138715 -7.15e-07 9.32e-06 6.19e-04 1.14e-04 9.0 + 11 -390.9151382284227338 -5.17e-07 6.93e-06 1.66e-04 2.91e-05 9.2 + 12 -390.9151382041636680 2.43e-08 5.40e-06 4.64e-04 1.38e-05 9.6 + 13 -390.9151381671973695 3.70e-08 1.07e-05 9.81e-04 7.12e-06 7.0 + 14 -390.9151383131315924 -1.46e-07 6.00e-06 4.64e-04 2.18e-06 6.9 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -390.91513828977804 Eh -10637.34170 eV + +Components: +Nuclear Repulsion : 560.17321298765364 Eh 15243.08807 eV +Electronic Energy : -951.08835127743168 Eh -25880.42977 eV +One Electron Energy: -1636.80502977074934 Eh -44539.72922 eV +Two Electron Energy: 685.71667849331766 Eh 18659.29944 eV + +Virial components: +Potential Energy : -779.58125117568943 Eh -21213.48432 eV +Kinetic Energy : 388.66611288591139 Eh 10576.14261 eV +Virial Ratio : 2.00578652300600 + +DFT components: +N(Alpha) : 38.000091958890 electrons +N(Beta) : 38.000091958890 electrons +N(Total) : 76.000183917781 electrons +E(X) : -57.889777070157 Eh +E(C) : -2.499958357976 Eh +E(XC) : -60.389735428133 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.4593e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.6439e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.0041e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.0621e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.1763e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.5913e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.988415 -271.7986 + 1 2.0000 -9.988023 -271.7879 + 2 2.0000 -9.987669 -271.7783 + 3 2.0000 -9.987503 -271.7738 + 4 2.0000 -9.983360 -271.6611 + 5 2.0000 -9.983221 -271.6573 + 6 2.0000 -9.982837 -271.6468 + 7 2.0000 -9.981960 -271.6229 + 8 2.0000 -9.981286 -271.6046 + 9 2.0000 -9.980939 -271.5951 + 10 2.0000 -0.786272 -21.3956 + 11 2.0000 -0.733441 -19.9579 + 12 2.0000 -0.698783 -19.0149 + 13 2.0000 -0.672543 -18.3008 + 14 2.0000 -0.653995 -17.7961 + 15 2.0000 -0.578628 -15.7453 + 16 2.0000 -0.551858 -15.0168 + 17 2.0000 -0.546676 -14.8758 + 18 2.0000 -0.488159 -13.2835 + 19 2.0000 -0.456443 -12.4204 + 20 2.0000 -0.448628 -12.2078 + 21 2.0000 -0.417809 -11.3692 + 22 2.0000 -0.407749 -11.0954 + 23 2.0000 -0.387736 -10.5508 + 24 2.0000 -0.381816 -10.3897 + 25 2.0000 -0.369821 -10.0633 + 26 2.0000 -0.352194 -9.5837 + 27 2.0000 -0.346406 -9.4262 + 28 2.0000 -0.334159 -9.0929 + 29 2.0000 -0.321766 -8.7557 + 30 2.0000 -0.312511 -8.5039 + 31 2.0000 -0.305962 -8.3257 + 32 2.0000 -0.301068 -8.1925 + 33 2.0000 -0.292996 -7.9728 + 34 2.0000 -0.257982 -7.0200 + 35 2.0000 -0.252774 -6.8783 + 36 2.0000 -0.251428 -6.8417 + 37 2.0000 -0.210808 -5.7364 + 38 0.0000 -0.015586 -0.4241 + 39 0.0000 -0.006297 -0.1713 + 40 0.0000 0.002749 0.0748 + 41 0.0000 0.006284 0.1710 + 42 0.0000 0.010847 0.2952 + 43 0.0000 0.028486 0.7751 + 44 0.0000 0.030772 0.8373 + 45 0.0000 0.034694 0.9441 + 46 0.0000 0.038930 1.0593 + 47 0.0000 0.041389 1.1263 + 48 0.0000 0.055654 1.5144 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.177304 + 1 C : -0.134485 + 2 C : -0.142605 + 3 C : -0.218993 + 4 C : -0.261616 + 5 C : -0.265160 + 6 C : -0.160738 + 7 C : -0.195217 + 8 C : -0.164995 + 9 C : -0.223431 + 10 H : 0.109950 + 11 H : 0.126873 + 12 H : 0.118639 + 13 H : 0.149549 + 14 H : 0.115670 + 15 H : 0.113679 + 16 H : 0.115672 + 17 H : 0.128702 + 18 H : 0.115737 + 19 H : 0.114779 + 20 H : 0.145805 + 21 H : 0.105835 + 22 H : 0.141139 + 23 H : 0.112624 + 24 H : 0.116241 + 25 H : 0.113651 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.262880 s : 3.262880 + pz : 0.948674 p : 2.822434 + px : 0.944524 + py : 0.929236 + dz2 : 0.011081 d : 0.083079 + dxz : 0.026286 + dyz : 0.008824 + dx2y2 : 0.019876 + dxy : 0.017011 + f0 : 0.001002 f : 0.008329 + f+1 : 0.000335 + f-1 : 0.001457 + f+2 : 0.001463 + f-2 : 0.001511 + f+3 : 0.001678 + f-3 : 0.000883 + g0 : 0.000043 g : 0.000582 + g+1 : 0.000026 + g-1 : 0.000067 + g+2 : 0.000076 + g-2 : 0.000064 + g+3 : 0.000055 + g-3 : 0.000111 + g+4 : 0.000067 + g-4 : 0.000073 + + 1 C s : 3.278503 s : 3.278503 + pz : 0.942079 p : 2.746170 + px : 0.827150 + py : 0.976941 + dz2 : 0.022193 d : 0.102303 + dxz : 0.024158 + dyz : 0.012342 + dx2y2 : 0.030789 + dxy : 0.012820 + f0 : 0.001133 f : 0.007052 + f+1 : 0.000869 + f-1 : 0.000868 + f+2 : 0.001019 + f-2 : 0.001102 + f+3 : 0.001172 + f-3 : 0.000889 + g0 : 0.000042 g : 0.000458 + g+1 : 0.000090 + g-1 : 0.000018 + g+2 : 0.000067 + g-2 : 0.000056 + g+3 : 0.000016 + g-3 : 0.000041 + g+4 : 0.000075 + g-4 : 0.000053 + + 2 C s : 3.388399 s : 3.388399 + pz : 0.951911 p : 2.627040 + px : 0.835670 + py : 0.839459 + dz2 : 0.017401 d : 0.117616 + dxz : 0.027849 + dyz : 0.025923 + dx2y2 : 0.015024 + dxy : 0.031420 + f0 : 0.001402 f : 0.009044 + f+1 : 0.000903 + f-1 : 0.000964 + f+2 : 0.001594 + f-2 : 0.001278 + f+3 : 0.001828 + f-3 : 0.001075 + g0 : 0.000045 g : 0.000506 + g+1 : 0.000068 + g-1 : 0.000041 + g+2 : 0.000068 + g-2 : 0.000058 + g+3 : 0.000030 + g-3 : 0.000051 + g+4 : 0.000072 + g-4 : 0.000072 + + 3 C s : 3.311207 s : 3.311207 + pz : 1.021346 p : 2.807767 + px : 0.841328 + py : 0.945093 + dz2 : 0.012586 d : 0.092852 + dxz : 0.020364 + dyz : 0.025520 + dx2y2 : 0.020889 + dxy : 0.013493 + f0 : 0.000709 f : 0.006733 + f+1 : 0.000756 + f-1 : 0.000657 + f+2 : 0.001033 + f-2 : 0.000872 + f+3 : 0.001378 + f-3 : 0.001329 + g0 : 0.000037 g : 0.000433 + g+1 : 0.000034 + g-1 : 0.000054 + g+2 : 0.000039 + g-2 : 0.000053 + g+3 : 0.000035 + g-3 : 0.000040 + g+4 : 0.000072 + g-4 : 0.000070 + + 4 C s : 3.334268 s : 3.334268 + pz : 0.982244 p : 2.813949 + px : 0.929697 + py : 0.902008 + dz2 : 0.021139 d : 0.105951 + dxz : 0.013451 + dyz : 0.029772 + dx2y2 : 0.023876 + dxy : 0.017712 + f0 : 0.000880 f : 0.006999 + f+1 : 0.000748 + f-1 : 0.001086 + f+2 : 0.001082 + f-2 : 0.000978 + f+3 : 0.000935 + f-3 : 0.001292 + g0 : 0.000026 g : 0.000448 + g+1 : 0.000029 + g-1 : 0.000065 + g+2 : 0.000027 + g-2 : 0.000083 + g+3 : 0.000056 + g-3 : 0.000066 + g+4 : 0.000039 + g-4 : 0.000057 + + 5 C s : 3.341050 s : 3.341050 + pz : 0.962214 p : 2.811742 + px : 0.909912 + py : 0.939616 + dz2 : 0.019181 d : 0.105147 + dxz : 0.020491 + dyz : 0.021062 + dx2y2 : 0.014625 + dxy : 0.029787 + f0 : 0.000801 f : 0.006786 + f+1 : 0.001087 + f-1 : 0.000899 + f+2 : 0.001231 + f-2 : 0.000745 + f+3 : 0.001072 + f-3 : 0.000950 + g0 : 0.000027 g : 0.000435 + g+1 : 0.000026 + g-1 : 0.000060 + g+2 : 0.000031 + g-2 : 0.000075 + g+3 : 0.000065 + g-3 : 0.000070 + g+4 : 0.000049 + g-4 : 0.000032 + + 6 C s : 3.284875 s : 3.284875 + pz : 0.926800 p : 2.772652 + px : 0.892281 + py : 0.953571 + dz2 : 0.015261 d : 0.095942 + dxz : 0.031733 + dyz : 0.010406 + dx2y2 : 0.026543 + dxy : 0.012000 + f0 : 0.001096 f : 0.006840 + f+1 : 0.000988 + f-1 : 0.000786 + f+2 : 0.001296 + f-2 : 0.000797 + f+3 : 0.001091 + f-3 : 0.000786 + g0 : 0.000032 g : 0.000429 + g+1 : 0.000041 + g-1 : 0.000035 + g+2 : 0.000059 + g-2 : 0.000061 + g+3 : 0.000064 + g-3 : 0.000071 + g+4 : 0.000037 + g-4 : 0.000031 + + 7 C s : 3.430305 s : 3.430305 + pz : 0.957249 p : 2.629734 + px : 0.848864 + py : 0.823621 + dz2 : 0.022081 d : 0.125542 + dxz : 0.035817 + dyz : 0.020571 + dx2y2 : 0.020412 + dxy : 0.026660 + f0 : 0.001144 f : 0.009120 + f+1 : 0.001262 + f-1 : 0.000935 + f+2 : 0.001805 + f-2 : 0.000856 + f+3 : 0.001939 + f-3 : 0.001179 + g0 : 0.000038 g : 0.000517 + g+1 : 0.000062 + g-1 : 0.000052 + g+2 : 0.000080 + g-2 : 0.000048 + g+3 : 0.000037 + g-3 : 0.000058 + g+4 : 0.000070 + g-4 : 0.000071 + + 8 C s : 3.260836 s : 3.260836 + pz : 0.955664 p : 2.799127 + px : 0.853643 + py : 0.989819 + dz2 : 0.025502 d : 0.097411 + dxz : 0.023630 + dyz : 0.010667 + dx2y2 : 0.026760 + dxy : 0.010851 + f0 : 0.000914 f : 0.007156 + f+1 : 0.000953 + f-1 : 0.000806 + f+2 : 0.001197 + f-2 : 0.000987 + f+3 : 0.001184 + f-3 : 0.001116 + g0 : 0.000048 g : 0.000466 + g+1 : 0.000080 + g-1 : 0.000036 + g+2 : 0.000056 + g-2 : 0.000034 + g+3 : 0.000035 + g-3 : 0.000045 + g+4 : 0.000079 + g-4 : 0.000053 + + 9 C s : 3.274424 s : 3.274424 + pz : 0.930450 p : 2.853761 + px : 1.004288 + py : 0.919023 + dz2 : 0.029944 d : 0.086364 + dxz : 0.006185 + dyz : 0.012080 + dx2y2 : 0.022831 + dxy : 0.015324 + f0 : 0.000913 f : 0.008302 + f+1 : 0.000730 + f-1 : 0.001442 + f+2 : 0.001650 + f-2 : 0.001395 + f+3 : 0.001193 + f-3 : 0.000979 + g0 : 0.000043 g : 0.000580 + g+1 : 0.000032 + g-1 : 0.000071 + g+2 : 0.000072 + g-2 : 0.000072 + g+3 : 0.000080 + g-3 : 0.000097 + g+4 : 0.000041 + g-4 : 0.000072 + + 10 H s : 0.842547 s : 0.842547 + pz : 0.015036 p : 0.042633 + px : 0.014044 + py : 0.013553 + dz2 : 0.001040 d : 0.004790 + dxz : 0.001213 + dyz : 0.000749 + dx2y2 : 0.001009 + dxy : 0.000778 + f0 : 0.000009 f : 0.000080 + f+1 : 0.000014 + f-1 : 0.000003 + f+2 : 0.000014 + f-2 : 0.000028 + f+3 : -0.000001 + f-3 : 0.000011 + + 11 H s : 0.825396 s : 0.825396 + pz : 0.012614 p : 0.042010 + px : 0.013446 + py : 0.015950 + dz2 : 0.001933 d : 0.005636 + dxz : 0.001395 + dyz : 0.000958 + dx2y2 : 0.000761 + dxy : 0.000589 + f0 : 0.000007 f : 0.000085 + f+1 : 0.000049 + f-1 : 0.000008 + f+2 : 0.000010 + f-2 : 0.000009 + f+3 : 0.000001 + f-3 : 0.000001 + + 12 H s : 0.836247 s : 0.836247 + pz : 0.014480 p : 0.039448 + px : 0.014420 + py : 0.010548 + dz2 : 0.000489 d : 0.005581 + dxz : 0.000187 + dyz : 0.001754 + dx2y2 : 0.001248 + dxy : 0.001903 + f0 : 0.000001 f : 0.000085 + f+1 : 0.000001 + f-1 : 0.000030 + f+2 : 0.000001 + f-2 : 0.000001 + f+3 : 0.000007 + f-3 : 0.000043 + + 13 H s : 0.797678 s : 0.797678 + pz : 0.015618 p : 0.046442 + px : 0.014013 + py : 0.016811 + dz2 : 0.001915 d : 0.006252 + dxz : 0.001325 + dyz : 0.001253 + dx2y2 : 0.001178 + dxy : 0.000581 + f0 : 0.000003 f : 0.000080 + f+1 : 0.000023 + f-1 : 0.000025 + f+2 : 0.000001 + f-2 : 0.000024 + f+3 : 0.000003 + f-3 : 0.000002 + + 14 H s : 0.838447 s : 0.838447 + pz : 0.009965 p : 0.040333 + px : 0.014188 + py : 0.016180 + dz2 : 0.001378 d : 0.005465 + dxz : 0.001193 + dyz : 0.001642 + dx2y2 : 0.000591 + dxy : 0.000661 + f0 : 0.000007 f : 0.000085 + f+1 : 0.000016 + f-1 : 0.000041 + f+2 : 0.000003 + f-2 : 0.000015 + f+3 : 0.000002 + f-3 : 0.000001 + + 15 H s : 0.838109 s : 0.838109 + pz : 0.010295 p : 0.042621 + px : 0.015145 + py : 0.017181 + dz2 : 0.001408 d : 0.005506 + dxz : 0.000846 + dyz : 0.001100 + dx2y2 : 0.000967 + dxy : 0.001184 + f0 : 0.000006 f : 0.000085 + f+1 : -0.000000 + f-1 : 0.000030 + f+2 : 0.000037 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000009 + + 16 H s : 0.840652 s : 0.840652 + pz : 0.013325 p : 0.038037 + px : 0.012460 + py : 0.012251 + dz2 : 0.000792 d : 0.005554 + dxz : 0.001255 + dyz : 0.000602 + dx2y2 : 0.001378 + dxy : 0.001528 + f0 : 0.000014 f : 0.000085 + f+1 : 0.000003 + f-1 : 0.000002 + f+2 : 0.000012 + f-2 : 0.000017 + f+3 : 0.000004 + f-3 : 0.000033 + + 17 H s : 0.824607 s : 0.824607 + pz : 0.012294 p : 0.041306 + px : 0.016687 + py : 0.012325 + dz2 : 0.001562 d : 0.005303 + dxz : 0.001306 + dyz : 0.001180 + dx2y2 : 0.000430 + dxy : 0.000825 + f0 : 0.000002 f : 0.000083 + f+1 : 0.000012 + f-1 : 0.000044 + f+2 : 0.000007 + f-2 : 0.000016 + f+3 : 0.000002 + f-3 : -0.000000 + + 18 H s : 0.841294 s : 0.841294 + pz : 0.014961 p : 0.037423 + px : 0.012587 + py : 0.009875 + dz2 : 0.000468 d : 0.005461 + dxz : 0.000999 + dyz : 0.001225 + dx2y2 : 0.001666 + dxy : 0.001103 + f0 : 0.000011 f : 0.000085 + f+1 : 0.000005 + f-1 : 0.000006 + f+2 : 0.000002 + f-2 : 0.000022 + f+3 : 0.000021 + f-3 : 0.000018 + + 19 H s : 0.833803 s : 0.833803 + pz : 0.018837 p : 0.045846 + px : 0.013807 + py : 0.013202 + dz2 : 0.001835 d : 0.005487 + dxz : 0.001250 + dyz : 0.001301 + dx2y2 : 0.000406 + dxy : 0.000696 + f0 : 0.000006 f : 0.000085 + f+1 : 0.000010 + f-1 : 0.000049 + f+2 : 0.000008 + f-2 : 0.000011 + f+3 : 0.000002 + f-3 : -0.000000 + + 20 H s : 0.809069 s : 0.809069 + pz : 0.011266 p : 0.039587 + px : 0.012988 + py : 0.015332 + dz2 : 0.001450 d : 0.005454 + dxz : 0.001130 + dyz : 0.001097 + dx2y2 : 0.000786 + dxy : 0.000991 + f0 : 0.000001 f : 0.000085 + f+1 : 0.000037 + f-1 : 0.000002 + f+2 : 0.000031 + f-2 : 0.000008 + f+3 : 0.000004 + f-3 : 0.000002 + + 21 H s : 0.848224 s : 0.848224 + pz : 0.012540 p : 0.040322 + px : 0.013547 + py : 0.014236 + dz2 : 0.000731 d : 0.005535 + dxz : 0.000476 + dyz : 0.001402 + dx2y2 : 0.001404 + dxy : 0.001522 + f0 : 0.000012 f : 0.000085 + f+1 : 0.000001 + f-1 : 0.000007 + f+2 : 0.000021 + f-2 : 0.000007 + f+3 : 0.000014 + f-3 : 0.000022 + + 22 H s : 0.808212 s : 0.808212 + pz : 0.015420 p : 0.044252 + px : 0.013954 + py : 0.014879 + dz2 : 0.001846 d : 0.006316 + dxz : 0.001473 + dyz : 0.001405 + dx2y2 : 0.001031 + dxy : 0.000561 + f0 : 0.000003 f : 0.000080 + f+1 : 0.000047 + f-1 : 0.000007 + f+2 : 0.000014 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000001 + + 23 H s : 0.839950 s : 0.839950 + pz : 0.013073 p : 0.041815 + px : 0.013707 + py : 0.015035 + dz2 : 0.001823 d : 0.005526 + dxz : 0.001730 + dyz : 0.001354 + dx2y2 : 0.000466 + dxy : 0.000152 + f0 : 0.000034 f : 0.000085 + f+1 : 0.000027 + f-1 : 0.000018 + f+2 : 0.000002 + f-2 : 0.000003 + f+3 : 0.000000 + f-3 : 0.000000 + + 24 H s : 0.837012 s : 0.837012 + pz : 0.015397 p : 0.041149 + px : 0.014218 + py : 0.011534 + dz2 : 0.000508 d : 0.005514 + dxz : 0.000114 + dyz : 0.001766 + dx2y2 : 0.001226 + dxy : 0.001899 + f0 : 0.000001 f : 0.000084 + f+1 : 0.000000 + f-1 : 0.000030 + f+2 : 0.000002 + f-2 : 0.000000 + f+3 : 0.000003 + f-3 : 0.000048 + + 25 H s : 0.839085 s : 0.839085 + pz : 0.013671 p : 0.042392 + px : 0.016179 + py : 0.012542 + dz2 : 0.000459 d : 0.004793 + dxz : 0.001279 + dyz : 0.000295 + dx2y2 : 0.001569 + dxy : 0.001192 + f0 : -0.000001 f : 0.000079 + f+1 : 0.000026 + f-1 : 0.000004 + f+2 : -0.000000 + f-2 : 0.000000 + f+3 : 0.000004 + f-3 : 0.000046 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.090205 + 1 C : 0.094668 + 2 C : -0.010572 + 3 C : 0.137531 + 4 C : 0.106515 + 5 C : 0.119392 + 6 C : 0.133463 + 7 C : -0.027591 + 8 C : 0.101725 + 9 C : 0.087778 + 10 H : -0.077876 + 11 H : -0.047292 + 12 H : -0.044659 + 13 H : -0.036473 + 14 H : -0.053261 + 15 H : -0.051447 + 16 H : -0.052818 + 17 H : -0.052348 + 18 H : -0.056187 + 19 H : -0.056653 + 20 H : -0.046755 + 21 H : -0.051001 + 22 H : -0.038715 + 23 H : -0.045655 + 24 H : -0.044503 + 25 H : -0.077473 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.554633 s : 2.554633 + pz : 0.899105 p : 2.753029 + px : 0.925152 + py : 0.928773 + dz2 : 0.068338 d : 0.546203 + dxz : 0.131402 + dyz : 0.080169 + dx2y2 : 0.126627 + dxy : 0.139668 + f0 : 0.006053 f : 0.053039 + f+1 : 0.003890 + f-1 : 0.006875 + f+2 : 0.008444 + f-2 : 0.008955 + f+3 : 0.011204 + f-3 : 0.007619 + g0 : 0.000302 g : 0.002890 + g+1 : 0.000204 + g-1 : 0.000344 + g+2 : 0.000318 + g-2 : 0.000280 + g+3 : 0.000252 + g-3 : 0.000544 + g+4 : 0.000314 + g-4 : 0.000332 + + 1 C s : 2.487243 s : 2.487243 + pz : 0.911331 p : 2.767105 + px : 0.919518 + py : 0.936256 + dz2 : 0.137077 d : 0.588085 + dxz : 0.149913 + dyz : 0.057610 + dx2y2 : 0.152164 + dxy : 0.091322 + f0 : 0.008307 f : 0.061018 + f+1 : 0.009830 + f-1 : 0.008534 + f+2 : 0.007549 + f-2 : 0.008873 + f+3 : 0.008656 + f-3 : 0.009270 + g0 : 0.000150 g : 0.001881 + g+1 : 0.000359 + g-1 : 0.000105 + g+2 : 0.000285 + g-2 : 0.000191 + g+3 : 0.000126 + g-3 : 0.000196 + g+4 : 0.000350 + g-4 : 0.000119 + + 2 C s : 2.490930 s : 2.490930 + pz : 0.923343 p : 2.734304 + px : 0.903135 + py : 0.907826 + dz2 : 0.126052 d : 0.710076 + dxz : 0.149134 + dyz : 0.139095 + dx2y2 : 0.154506 + dxy : 0.141289 + f0 : 0.010030 f : 0.073047 + f+1 : 0.008959 + f-1 : 0.009106 + f+2 : 0.010631 + f-2 : 0.011399 + f+3 : 0.013013 + f-3 : 0.009910 + g0 : 0.000199 g : 0.002215 + g+1 : 0.000267 + g-1 : 0.000200 + g+2 : 0.000217 + g-2 : 0.000290 + g+3 : 0.000189 + g-3 : 0.000270 + g+4 : 0.000278 + g-4 : 0.000304 + + 3 C s : 2.491667 s : 2.491667 + pz : 0.951940 p : 2.747046 + px : 0.883372 + py : 0.911735 + dz2 : 0.073210 d : 0.562520 + dxz : 0.095907 + dyz : 0.136494 + dx2y2 : 0.135145 + dxy : 0.121764 + f0 : 0.005671 f : 0.059523 + f+1 : 0.007323 + f-1 : 0.008081 + f+2 : 0.010204 + f-2 : 0.007366 + f+3 : 0.010574 + f-3 : 0.010304 + g0 : 0.000105 g : 0.001712 + g+1 : 0.000212 + g-1 : 0.000104 + g+2 : 0.000173 + g-2 : 0.000208 + g+3 : 0.000174 + g-3 : 0.000199 + g+4 : 0.000291 + g-4 : 0.000245 + + 4 C s : 2.492044 s : 2.492044 + pz : 0.925667 p : 2.750618 + px : 0.922082 + py : 0.902870 + dz2 : 0.103766 d : 0.589391 + dxz : 0.095157 + dyz : 0.148764 + dx2y2 : 0.108556 + dxy : 0.133148 + f0 : 0.007305 f : 0.059673 + f+1 : 0.006772 + f-1 : 0.009962 + f+2 : 0.008446 + f-2 : 0.008904 + f+3 : 0.007389 + f-3 : 0.010895 + g0 : 0.000106 g : 0.001758 + g+1 : 0.000209 + g-1 : 0.000244 + g+2 : 0.000130 + g-2 : 0.000215 + g+3 : 0.000180 + g-3 : 0.000251 + g+4 : 0.000114 + g-4 : 0.000310 + + 5 C s : 2.492406 s : 2.492406 + pz : 0.917761 p : 2.750263 + px : 0.908194 + py : 0.924307 + dz2 : 0.110770 d : 0.576518 + dxz : 0.102691 + dyz : 0.129533 + dx2y2 : 0.085690 + dxy : 0.147834 + f0 : 0.007071 f : 0.059691 + f+1 : 0.008716 + f-1 : 0.009901 + f+2 : 0.009516 + f-2 : 0.007394 + f+3 : 0.009094 + f-3 : 0.007998 + g0 : 0.000103 g : 0.001730 + g+1 : 0.000170 + g-1 : 0.000279 + g+2 : 0.000198 + g-2 : 0.000160 + g+3 : 0.000213 + g-3 : 0.000241 + g+4 : 0.000252 + g-4 : 0.000113 + + 6 C s : 2.487320 s : 2.487320 + pz : 0.915833 p : 2.751086 + px : 0.910593 + py : 0.924661 + dz2 : 0.099163 d : 0.566826 + dxz : 0.155189 + dyz : 0.095210 + dx2y2 : 0.128964 + dxy : 0.088299 + f0 : 0.008997 f : 0.059579 + f+1 : 0.009654 + f-1 : 0.006837 + f+2 : 0.010621 + f-2 : 0.006981 + f+3 : 0.008572 + f-3 : 0.007917 + g0 : 0.000198 g : 0.001725 + g+1 : 0.000118 + g-1 : 0.000222 + g+2 : 0.000223 + g-2 : 0.000191 + g+3 : 0.000209 + g-3 : 0.000211 + g+4 : 0.000207 + g-4 : 0.000146 + + 7 C s : 2.489131 s : 2.489131 + pz : 0.925590 p : 2.738075 + px : 0.910947 + py : 0.901538 + dz2 : 0.134594 d : 0.724667 + dxz : 0.160468 + dyz : 0.123597 + dx2y2 : 0.165960 + dxy : 0.140048 + f0 : 0.008766 f : 0.073465 + f+1 : 0.011359 + f-1 : 0.008588 + f+2 : 0.012646 + f-2 : 0.007957 + f+3 : 0.014014 + f-3 : 0.010134 + g0 : 0.000156 g : 0.002252 + g+1 : 0.000256 + g-1 : 0.000266 + g+2 : 0.000312 + g-2 : 0.000188 + g+3 : 0.000184 + g-3 : 0.000279 + g+4 : 0.000295 + g-4 : 0.000318 + + 8 C s : 2.489372 s : 2.489372 + pz : 0.932704 p : 2.764233 + px : 0.896870 + py : 0.934659 + dz2 : 0.142311 d : 0.581735 + dxz : 0.134706 + dyz : 0.049286 + dx2y2 : 0.161549 + dxy : 0.093884 + f0 : 0.008189 f : 0.061075 + f+1 : 0.008781 + f-1 : 0.008223 + f+2 : 0.008385 + f-2 : 0.008712 + f+3 : 0.008416 + f-3 : 0.010369 + g0 : 0.000142 g : 0.001860 + g+1 : 0.000346 + g-1 : 0.000114 + g+2 : 0.000191 + g-2 : 0.000182 + g+3 : 0.000264 + g-3 : 0.000157 + g+4 : 0.000347 + g-4 : 0.000116 + + 9 C s : 2.554717 s : 2.554717 + pz : 0.882698 p : 2.753805 + px : 0.942244 + py : 0.928864 + dz2 : 0.128621 d : 0.547671 + dxz : 0.080813 + dyz : 0.097965 + dx2y2 : 0.114798 + dxy : 0.125474 + f0 : 0.005147 f : 0.053143 + f+1 : 0.007351 + f-1 : 0.007295 + f+2 : 0.009343 + f-2 : 0.008238 + f+3 : 0.007759 + f-3 : 0.008009 + g0 : 0.000276 g : 0.002887 + g+1 : 0.000242 + g-1 : 0.000405 + g+2 : 0.000327 + g-2 : 0.000291 + g+3 : 0.000471 + g-3 : 0.000404 + g+4 : 0.000103 + g-4 : 0.000368 + + 10 H s : 0.778260 s : 0.778260 + pz : 0.085124 p : 0.234847 + px : 0.085100 + py : 0.064623 + dz2 : 0.014831 d : 0.063083 + dxz : 0.014574 + dyz : 0.010253 + dx2y2 : 0.012465 + dxy : 0.010960 + f0 : 0.000197 f : 0.001686 + f+1 : 0.000354 + f-1 : 0.000135 + f+2 : 0.000343 + f-2 : 0.000306 + f+3 : 0.000208 + f-3 : 0.000142 + + 11 H s : 0.735861 s : 0.735861 + pz : 0.098874 p : 0.243759 + px : 0.077279 + py : 0.067607 + dz2 : 0.021494 d : 0.065996 + dxz : 0.016473 + dyz : 0.014594 + dx2y2 : 0.007140 + dxy : 0.006295 + f0 : 0.000494 f : 0.001676 + f+1 : 0.000349 + f-1 : 0.000197 + f+2 : 0.000293 + f-2 : 0.000248 + f+3 : 0.000065 + f-3 : 0.000031 + + 12 H s : 0.744145 s : 0.744145 + pz : 0.060719 p : 0.232978 + px : 0.057488 + py : 0.114771 + dz2 : 0.005466 d : 0.065844 + dxz : 0.001061 + dyz : 0.021589 + dx2y2 : 0.015610 + dxy : 0.022118 + f0 : 0.000218 f : 0.001692 + f+1 : 0.000036 + f-1 : 0.000202 + f+2 : 0.000318 + f-2 : 0.000057 + f+3 : 0.000526 + f-3 : 0.000335 + + 13 H s : 0.735543 s : 0.735543 + pz : 0.095525 p : 0.231050 + px : 0.067601 + py : 0.067924 + dz2 : 0.020910 d : 0.068111 + dxz : 0.015581 + dyz : 0.014673 + dx2y2 : 0.010024 + dxy : 0.006922 + f0 : 0.000425 f : 0.001769 + f+1 : 0.000261 + f-1 : 0.000276 + f+2 : 0.000367 + f-2 : 0.000273 + f+3 : 0.000093 + f-3 : 0.000074 + + 14 H s : 0.752354 s : 0.752354 + pz : 0.102261 p : 0.233541 + px : 0.061253 + py : 0.070026 + dz2 : 0.020138 d : 0.065666 + dxz : 0.015390 + dyz : 0.018657 + dx2y2 : 0.005367 + dxy : 0.006114 + f0 : 0.000455 f : 0.001700 + f+1 : 0.000252 + f-1 : 0.000367 + f+2 : 0.000272 + f-2 : 0.000271 + f+3 : 0.000029 + f-3 : 0.000053 + + 15 H s : 0.746283 s : 0.746283 + pz : 0.091413 p : 0.237138 + px : 0.057338 + py : 0.088387 + dz2 : 0.018576 d : 0.066323 + dxz : 0.010227 + dyz : 0.015665 + dx2y2 : 0.009999 + dxy : 0.011856 + f0 : 0.000308 f : 0.001704 + f+1 : 0.000053 + f-1 : 0.000403 + f+2 : 0.000297 + f-2 : 0.000354 + f+3 : 0.000166 + f-3 : 0.000122 + + 16 H s : 0.754172 s : 0.754172 + pz : 0.067914 p : 0.231666 + px : 0.097556 + py : 0.066196 + dz2 : 0.009326 d : 0.065284 + dxz : 0.015547 + dyz : 0.006860 + dx2y2 : 0.016502 + dxy : 0.017050 + f0 : 0.000120 f : 0.001697 + f+1 : 0.000314 + f-1 : 0.000093 + f+2 : 0.000218 + f-2 : 0.000257 + f+3 : 0.000375 + f-3 : 0.000319 + + 17 H s : 0.747701 s : 0.747701 + pz : 0.099653 p : 0.237271 + px : 0.064459 + py : 0.073159 + dz2 : 0.019328 d : 0.065684 + dxz : 0.016212 + dyz : 0.016572 + dx2y2 : 0.005356 + dxy : 0.008216 + f0 : 0.000375 f : 0.001693 + f+1 : 0.000290 + f-1 : 0.000344 + f+2 : 0.000250 + f-2 : 0.000328 + f+3 : 0.000068 + f-3 : 0.000039 + + 18 H s : 0.755693 s : 0.755693 + pz : 0.064990 p : 0.233413 + px : 0.083562 + py : 0.084861 + dz2 : 0.006553 d : 0.065381 + dxz : 0.011111 + dyz : 0.013211 + dx2y2 : 0.019358 + dxy : 0.015148 + f0 : 0.000182 f : 0.001700 + f+1 : 0.000130 + f-1 : 0.000152 + f+2 : 0.000142 + f-2 : 0.000366 + f+3 : 0.000374 + f-3 : 0.000354 + + 19 H s : 0.747721 s : 0.747721 + pz : 0.098660 p : 0.241299 + px : 0.065184 + py : 0.077455 + dz2 : 0.020940 d : 0.065936 + dxz : 0.015242 + dyz : 0.016638 + dx2y2 : 0.005346 + dxy : 0.007770 + f0 : 0.000420 f : 0.001696 + f+1 : 0.000261 + f-1 : 0.000385 + f+2 : 0.000244 + f-2 : 0.000292 + f+3 : 0.000060 + f-3 : 0.000035 + + 20 H s : 0.739709 s : 0.739709 + pz : 0.088193 p : 0.239084 + px : 0.087627 + py : 0.063264 + dz2 : 0.017435 d : 0.066253 + dxz : 0.015987 + dyz : 0.013230 + dx2y2 : 0.008931 + dxy : 0.010670 + f0 : 0.000260 f : 0.001709 + f+1 : 0.000417 + f-1 : 0.000149 + f+2 : 0.000290 + f-2 : 0.000376 + f+3 : 0.000085 + f-3 : 0.000132 + + 21 H s : 0.749147 s : 0.749147 + pz : 0.067396 p : 0.234186 + px : 0.060441 + py : 0.106348 + dz2 : 0.008441 d : 0.065964 + dxz : 0.004606 + dyz : 0.018493 + dx2y2 : 0.016066 + dxy : 0.018358 + f0 : 0.000134 f : 0.001703 + f+1 : 0.000032 + f-1 : 0.000336 + f+2 : 0.000279 + f-2 : 0.000213 + f+3 : 0.000375 + f-3 : 0.000336 + + 22 H s : 0.736055 s : 0.736055 + pz : 0.099003 p : 0.232854 + px : 0.075634 + py : 0.058217 + dz2 : 0.021140 d : 0.068035 + dxz : 0.016966 + dyz : 0.015568 + dx2y2 : 0.008253 + dxy : 0.006108 + f0 : 0.000453 f : 0.001770 + f+1 : 0.000367 + f-1 : 0.000232 + f+2 : 0.000321 + f-2 : 0.000281 + f+3 : 0.000079 + f-3 : 0.000036 + + 23 H s : 0.743825 s : 0.743825 + pz : 0.109161 p : 0.234884 + px : 0.059832 + py : 0.065890 + dz2 : 0.021327 d : 0.065279 + dxz : 0.019349 + dyz : 0.018447 + dx2y2 : 0.004129 + dxy : 0.002028 + f0 : 0.000552 f : 0.001668 + f+1 : 0.000423 + f-1 : 0.000350 + f+2 : 0.000213 + f-2 : 0.000107 + f+3 : 0.000015 + f-3 : 0.000008 + + 24 H s : 0.743514 s : 0.743514 + pz : 0.061996 p : 0.233622 + px : 0.055779 + py : 0.115847 + dz2 : 0.005705 d : 0.065679 + dxz : 0.000225 + dyz : 0.022442 + dx2y2 : 0.015833 + dxy : 0.021474 + f0 : 0.000206 f : 0.001688 + f+1 : 0.000039 + f-1 : 0.000220 + f+2 : 0.000359 + f-2 : 0.000003 + f+3 : 0.000521 + f-3 : 0.000340 + + 25 H s : 0.778186 s : 0.778186 + pz : 0.058856 p : 0.234517 + px : 0.108665 + py : 0.066996 + dz2 : 0.005557 d : 0.063083 + dxz : 0.017191 + dyz : 0.003383 + dx2y2 : 0.018834 + dxy : 0.018118 + f0 : 0.000214 f : 0.001687 + f+1 : 0.000174 + f-1 : 0.000065 + f+2 : 0.000170 + f-2 : 0.000194 + f+3 : 0.000522 + f-3 : 0.000348 + + + + ***************************** + * 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 6.1773 6.0000 -0.1773 3.8213 3.8213 -0.0000 + 1 C 6.1345 6.0000 -0.1345 3.7280 3.7280 -0.0000 + 2 C 6.1426 6.0000 -0.1426 3.3741 3.3741 -0.0000 + 3 C 6.2190 6.0000 -0.2190 3.5863 3.5863 -0.0000 + 4 C 6.2616 6.0000 -0.2616 3.7102 3.7102 0.0000 + 5 C 6.2652 6.0000 -0.2652 3.7492 3.7492 -0.0000 + 6 C 6.1607 6.0000 -0.1607 3.5684 3.5684 0.0000 + 7 C 6.1952 6.0000 -0.1952 3.4477 3.4477 0.0000 + 8 C 6.1650 6.0000 -0.1650 3.7421 3.7421 0.0000 + 9 C 6.2234 6.0000 -0.2234 3.8809 3.8809 -0.0000 + 10 H 0.8900 1.0000 0.1100 1.0155 1.0155 0.0000 + 11 H 0.8731 1.0000 0.1269 0.9919 0.9919 -0.0000 + 12 H 0.8814 1.0000 0.1186 1.0015 1.0015 0.0000 + 13 H 0.8505 1.0000 0.1495 1.0277 1.0277 -0.0000 + 14 H 0.8843 1.0000 0.1157 1.0085 1.0085 -0.0000 + 15 H 0.8863 1.0000 0.1137 1.0130 1.0130 -0.0000 + 16 H 0.8843 1.0000 0.1157 1.0043 1.0043 0.0000 + 17 H 0.8713 1.0000 0.1287 1.0049 1.0049 0.0000 + 18 H 0.8843 1.0000 0.1157 0.9987 0.9987 -0.0000 + 19 H 0.8852 1.0000 0.1148 1.0113 1.0113 0.0000 + 20 H 0.8542 1.0000 0.1458 0.9944 0.9944 -0.0000 + 21 H 0.8942 1.0000 0.1058 1.0209 1.0209 0.0000 + 22 H 0.8589 1.0000 0.1411 1.0202 1.0202 0.0000 + 23 H 0.8874 1.0000 0.1126 1.0088 1.0088 0.0000 + 24 H 0.8838 1.0000 0.1162 1.0025 1.0025 -0.0000 + 25 H 0.8863 1.0000 0.1137 1.0153 1.0153 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9797 B( 0-C , 9-C ) : 1.7911 B( 0-C , 10-H ) : 1.0125 +B( 1-C , 2-C ) : 0.8073 B( 1-C , 11-H ) : 0.9375 B( 1-C , 12-H ) : 0.9769 +B( 2-C , 3-C ) : 0.7740 B( 2-C , 7-C ) : 0.7100 B( 2-C , 13-H ) : 0.9969 +B( 3-C , 4-C ) : 0.8426 B( 3-C , 14-H ) : 1.0111 B( 3-C , 15-H ) : 0.9991 +B( 4-C , 5-C ) : 0.8538 B( 4-C , 16-H ) : 0.9954 B( 4-C , 17-H ) : 0.9968 +B( 5-C , 6-C ) : 0.8356 B( 5-C , 18-H ) : 0.9942 B( 5-C , 19-H ) : 1.0012 +B( 6-C , 7-C ) : 0.8129 B( 6-C , 20-H ) : 0.9724 B( 6-C , 21-H ) : 1.0037 +B( 7-C , 8-C ) : 0.8094 B( 7-C , 22-H ) : 1.0033 B( 8-C , 9-C ) : 1.0008 +B( 8-C , 23-H ) : 0.9734 B( 8-C , 24-H ) : 0.9742 B( 9-C , 25-H ) : 1.0112 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 2 min 11 sec + +Total time .... 131.602 sec +Sum of individual times .... 125.270 sec ( 95.2%) + +SCF preparation .... 0.937 sec ( 0.7%) +Fock matrix formation .... 115.619 sec ( 87.9%) + Startup .... 0.228 sec ( 0.2% of F) + Split-RI-J .... 70.035 sec ( 60.6% of F) + XC integration .... 50.538 sec ( 43.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 3.107 sec ( 6.1% of XC) + Density eval. .... 18.208 sec ( 36.0% of XC) + XC-Functional eval. .... 0.188 sec ( 0.4% of XC) + XC-Potential eval. .... 23.699 sec ( 46.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.867 sec ( 0.7%) +Total Energy calculation .... 0.396 sec ( 0.3%) +Population analysis .... 0.306 sec ( 0.2%) +Orbital Transformation .... 0.828 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 3.483 sec ( 2.6%) +SOSCF solution .... 2.834 sec ( 2.2%) +Finished LeanSCF after 131.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 174.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 26 +Number of basis functions ... 1248 +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 ( 26 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2603, 0.0197, 0.0448) +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 ... GIAO Right Hand Sides + -> RI used in SCF. Same chosen for GIAO calculation. + One-electron GIAO integrals (SHARK) ... done ( 0.5 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 45.3 sec) + DFT XC-terms ... done ( 69.0 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 38 NV=1210 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.5 sec) + Recalculating density on grid ... done ( 2.1 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 15.2 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done (133.7 sec) + + +Property integrals calculated in 134.0 sec + +Maximum memory used throughout the entire PROPINT-calculation: 363.8 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -390.915138289778 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 26 +Number of basis functions ... 1248 +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 ... -0.260310 0.019727 0.044781 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 78 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 ... 1248 +Dimension of the CPSCF-problem ... 45980 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 1.3414e-01 ( 3.5 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.6803e-03 ( 3.4 sec 0/ 3 done) + ITERATION 2: ||err||_max = 1.8508e-05 ( 3.5 sec 3/ 3 done) + +CP-SCF equations solved in 10.5 sec +Response densities calculated in 0.3 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 212.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 26 +Number of basis functions ... 1248 +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 ... -0.260310 0.019727 0.044781 + +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 ( 26 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 : -390.9151382897780422 Eh +Basis : AO + X Y Z +Electronic contribution: -3.527133749 0.273684148 0.500863888 +Nuclear contribution : 3.667901781 -0.277962939 -0.416441357 + ----------------------------------------- +Total Dipole Moment : 0.140768031 -0.004278791 0.084422531 + ----------------------------------------- +Magnitude (a.u.) : 0.164198387 +Magnitude (Debye) : 0.417359133 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.077044 0.037410 0.032305 +Rotational constants in MHz : 2309.729500 1121.538493 968.478205 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.136533 0.025638 -0.087536 +x,y,z [Debye]: -0.347040 0.065167 -0.222498 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 5.6 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) : + 262.731 9.862 6.296 + 10.164 252.161 -14.760 + 7.479 -17.400 240.343 + +Paramagnetic contribution to the shielding tensor (ppm): + -289.249 -18.822 -80.466 + -23.022 -163.626 58.729 + -78.653 68.315 -172.713 + +Total shielding tensor (ppm): + -26.517 -8.960 -74.171 + -12.858 88.535 43.970 + -71.175 50.914 67.630 + + + Diagonalized sT*s matrix: + + sDSO 267.825 261.323 226.088 iso= 251.745 + sPSO -221.629 -323.781 -80.178 iso= -208.529 + --------------- --------------- --------------- + Total 46.196 -62.458 145.910 iso= 43.216 + + Orientation: + X 0.5474330 -0.7639990 -0.3415005 + Y 0.7263199 0.2310744 0.6473516 + Z -0.4156639 -0.6024202 0.6814054 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 247.461 2.445 7.232 + -0.191 240.083 -0.770 + 4.563 0.940 243.297 + +Paramagnetic contribution to the shielding tensor (ppm): + -86.694 4.508 -0.001 + 1.862 -113.518 5.991 + 4.290 3.405 -106.285 + +Total shielding tensor (ppm): + 160.767 6.954 7.231 + 1.671 126.565 5.221 + 8.853 4.345 137.012 + + + Diagonalized sT*s matrix: + + sDSO 240.499 239.744 250.598 iso= 243.614 + sPSO -115.831 -104.122 -86.545 iso= -102.166 + --------------- --------------- --------------- + Total 124.669 135.622 164.053 iso= 141.448 + + Orientation: + X 0.0461375 0.3372655 0.9402783 + Y -0.9398682 -0.3042191 0.1552368 + Z 0.3384066 -0.8908999 0.3029492 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 250.664 4.870 2.566 + 2.079 246.928 -0.589 + 2.980 -2.268 234.108 + +Paramagnetic contribution to the shielding tensor (ppm): + -105.569 -3.313 -3.987 + -8.557 -103.764 1.188 + -12.422 1.800 -89.580 + +Total shielding tensor (ppm): + 145.095 1.557 -1.421 + -6.479 143.164 0.599 + -9.442 -0.468 144.528 + + + Diagonalized sT*s matrix: + + sDSO 246.673 245.361 239.667 iso= 243.900 + sPSO -107.948 -102.003 -88.962 iso= -99.638 + --------------- --------------- --------------- + Total 138.725 143.359 150.704 iso= 144.263 + + Orientation: + X -0.6673642 -0.0826856 -0.7401271 + Y -0.3710183 0.8986205 0.2341509 + Z -0.6457324 -0.4308647 0.6303850 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 247.800 1.896 -3.784 + 6.804 245.600 6.348 + 2.533 7.542 229.654 + +Paramagnetic contribution to the shielding tensor (ppm): + -88.288 2.162 1.986 + -6.064 -103.699 -13.848 + 0.104 -8.623 -92.458 + +Total shielding tensor (ppm): + 159.512 4.059 -1.798 + 0.740 141.902 -7.500 + 2.638 -1.081 137.196 + + + Diagonalized sT*s matrix: + + sDSO 240.186 233.914 248.954 iso= 241.018 + sPSO -105.631 -89.692 -89.121 iso= -94.815 + --------------- --------------- --------------- + Total 134.555 144.222 159.833 iso= 146.203 + + Orientation: + X -0.0620739 -0.1273067 -0.9899191 + Y 0.5290437 0.8368333 -0.1407936 + Z 0.8463212 -0.5324501 0.0154053 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 249.500 -0.117 -0.683 + -2.129 239.291 7.453 + 5.882 7.800 230.001 + +Paramagnetic contribution to the shielding tensor (ppm): + -93.466 -2.046 1.989 + 2.399 -83.816 -1.171 + -9.542 -6.157 -75.297 + +Total shielding tensor (ppm): + 156.033 -2.162 1.306 + 0.270 155.476 6.283 + -3.660 1.644 154.704 + + + Diagonalized sT*s matrix: + + sDSO 226.867 249.044 242.881 iso= 239.597 + sPSO -75.771 -93.610 -83.198 iso= -84.193 + --------------- --------------- --------------- + Total 151.096 155.434 159.683 iso= 155.404 + + Orientation: + X 0.0429472 0.9245356 -0.3786679 + Y -0.6703724 0.3076955 0.6752217 + Z 0.7407809 0.2248496 0.6329978 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 244.031 3.491 -6.208 + 2.028 236.410 6.856 + -11.383 7.736 236.548 + +Paramagnetic contribution to the shielding tensor (ppm): + -87.328 2.805 5.686 + 3.768 -82.582 0.214 + 9.666 -5.165 -83.975 + +Total shielding tensor (ppm): + 156.703 6.295 -0.522 + 5.796 153.828 7.070 + -1.718 2.570 152.573 + + + Diagonalized sT*s matrix: + + sDSO 226.078 248.883 242.028 iso= 238.997 + sPSO -80.168 -93.730 -79.988 iso= -84.629 + --------------- --------------- --------------- + Total 145.910 155.153 162.041 iso= 154.368 + + Orientation: + X -0.4451471 -0.5596735 -0.6990062 + Y 0.6921719 0.2801823 -0.6651285 + Z -0.5681040 0.7799125 -0.2626679 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 242.689 1.238 -8.945 + -0.434 244.615 11.478 + -7.254 8.999 242.872 + +Paramagnetic contribution to the shielding tensor (ppm): + -86.409 9.137 -4.403 + 4.989 -92.875 -5.586 + -10.686 -3.398 -95.666 + +Total shielding tensor (ppm): + 156.279 10.375 -13.347 + 4.556 151.740 5.892 + -17.940 5.601 147.205 + + + Diagonalized sT*s matrix: + + sDSO 230.380 251.656 248.139 iso= 243.392 + sPSO -99.006 -96.279 -79.665 iso= -91.650 + --------------- --------------- --------------- + Total 131.374 155.377 168.474 iso= 151.742 + + Orientation: + X 0.5681413 0.0915876 -0.8178186 + Y -0.4048218 0.8963327 -0.1808506 + Z 0.7164739 0.4338195 0.5463203 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 247.951 2.925 -2.072 + 1.917 249.706 3.426 + -8.556 6.437 236.902 + +Paramagnetic contribution to the shielding tensor (ppm): + -101.016 -1.702 -4.779 + -5.288 -105.058 1.517 + 13.290 -4.493 -88.795 + +Total shielding tensor (ppm): + 146.936 1.223 -6.852 + -3.371 144.648 4.943 + 4.734 1.944 148.106 + + + Diagonalized sT*s matrix: + + sDSO 242.996 244.195 247.368 iso= 244.853 + sPSO -100.501 -97.787 -96.581 iso= -98.290 + --------------- --------------- --------------- + Total 142.495 146.407 150.787 iso= 146.563 + + Orientation: + X 0.0754357 0.9321195 -0.3542072 + Y 0.8640267 0.1162182 0.4898481 + Z -0.4977623 0.3429965 0.7966091 + + -------------- + Nucleus 8C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 248.235 2.267 3.411 + 2.112 239.199 -3.540 + -2.926 -4.663 242.081 + +Paramagnetic contribution to the shielding tensor (ppm): + -93.911 -2.320 -9.210 + -5.720 -103.895 11.403 + 4.175 11.885 -104.101 + +Total shielding tensor (ppm): + 154.324 -0.053 -5.799 + -3.608 135.305 7.863 + 1.249 7.222 137.980 + + + Diagonalized sT*s matrix: + + sDSO 244.374 238.460 246.681 iso= 243.172 + sPSO -115.388 -94.946 -91.573 iso= -100.635 + --------------- --------------- --------------- + Total 128.986 143.514 155.108 iso= 142.536 + + Orientation: + X 0.0149234 0.2650934 -0.9641073 + Y -0.7675300 0.6210125 0.1588746 + Z 0.6408393 0.7376103 0.2127347 + + -------------- + Nucleus 9C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 260.633 5.494 8.060 + 6.869 250.112 -19.739 + 10.345 -18.277 244.103 + +Paramagnetic contribution to the shielding tensor (ppm): + -305.334 -43.031 -61.961 + -34.520 -158.289 58.311 + -68.262 57.990 -152.643 + +Total shielding tensor (ppm): + -44.701 -37.536 -53.901 + -27.651 91.823 38.572 + -57.917 39.713 91.460 + + + Diagonalized sT*s matrix: + + sDSO 266.676 263.589 224.584 iso= 251.616 + sPSO -224.204 -318.448 -73.615 iso= -205.422 + --------------- --------------- --------------- + Total 42.472 -54.859 150.969 iso= 46.194 + + Orientation: + X -0.1900009 0.9382241 -0.2891975 + Y 0.6827370 0.3379438 0.6478149 + Z -0.7055281 0.0743604 0.7047700 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.778 -4.075 10.136 + -1.544 25.002 -7.229 + 10.470 -9.602 25.462 + +Paramagnetic contribution to the shielding tensor (ppm): + -8.603 4.880 -9.948 + 1.992 0.596 5.527 + -10.065 8.382 -1.349 + +Total shielding tensor (ppm): + 26.176 0.805 0.187 + 0.448 25.598 -1.702 + 0.405 -1.220 24.113 + + + Diagonalized sT*s matrix: + + sDSO 15.615 43.543 26.085 iso= 28.414 + sPSO 7.491 -17.539 0.692 iso= -3.119 + --------------- --------------- --------------- + Total 23.106 26.004 26.777 iso= 25.296 + + Orientation: + X -0.1885138 -0.7833922 -0.5922493 + Y 0.5347486 0.4239385 -0.7309720 + Z 0.8237150 -0.4545028 0.3389996 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.309 -3.041 -5.261 + -0.547 27.270 2.706 + -3.527 5.512 36.306 + +Paramagnetic contribution to the shielding tensor (ppm): + -1.211 1.818 4.487 + -0.310 -0.898 -3.684 + 2.489 -6.958 -4.598 + +Total shielding tensor (ppm): + 29.098 -1.223 -0.774 + -0.857 26.372 -0.978 + -1.038 -1.447 31.708 + + + Diagonalized sT*s matrix: + + sDSO 28.092 29.510 36.283 iso= 31.295 + sPSO -2.417 -0.135 -4.154 iso= -2.236 + --------------- --------------- --------------- + Total 25.675 29.374 32.129 iso= 29.059 + + Orientation: + X 0.3411728 0.9103350 -0.2342888 + Y 0.9092364 -0.3828355 -0.1634812 + Z 0.2385168 0.1572486 0.9583228 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.633 -2.727 -0.596 + -2.687 40.765 -0.036 + -1.192 -0.599 26.224 + +Paramagnetic contribution to the shielding tensor (ppm): + 2.350 0.987 2.516 + 0.694 -7.207 -2.182 + 2.469 -1.057 -0.321 + +Total shielding tensor (ppm): + 27.984 -1.740 1.920 + -1.993 33.558 -2.218 + 1.277 -1.657 25.902 + + + Diagonalized sT*s matrix: + + sDSO 27.191 25.607 39.824 iso= 30.874 + sPSO -2.250 2.155 -5.082 iso= -1.726 + --------------- --------------- --------------- + Total 24.941 27.762 34.742 iso= 29.148 + + Orientation: + X -0.4109018 -0.8559435 0.3138796 + Y 0.1191399 -0.3917492 -0.9123257 + Z 0.9038614 -0.3374807 0.2629475 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.657 -1.946 -2.563 + -4.053 33.372 7.144 + -6.048 6.505 34.227 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.528 0.938 0.356 + 3.396 -4.667 -2.876 + 4.193 -2.432 -3.493 + +Total shielding tensor (ppm): + 28.129 -1.008 -2.207 + -0.657 28.705 4.268 + -1.855 4.073 30.734 + + + Diagonalized sT*s matrix: + + sDSO 26.967 29.595 42.694 iso= 33.085 + sPSO -1.693 -1.995 -7.999 iso= -3.896 + --------------- --------------- --------------- + Total 25.274 27.600 34.695 iso= 29.190 + + Orientation: + X -0.2469707 0.9201263 -0.3039295 + Y 0.7252316 0.3835289 0.5717907 + Z -0.6426854 0.0792037 0.7620251 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.330 3.516 2.542 + 7.245 30.838 8.173 + 4.498 5.977 33.558 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.436 -2.045 -0.359 + -5.579 -1.885 -3.180 + -2.468 -0.951 -3.797 + +Total shielding tensor (ppm): + 28.766 1.471 2.183 + 1.666 28.953 4.993 + 2.030 5.027 29.761 + + + Diagonalized sT*s matrix: + + sDSO 25.302 24.427 41.998 iso= 30.576 + sPSO -0.991 3.332 -6.587 iso= -1.415 + --------------- --------------- --------------- + Total 24.311 27.759 35.411 iso= 29.160 + + Orientation: + X 0.0751322 0.9274641 0.3662861 + Y 0.7196811 -0.3046898 0.6238776 + Z -0.6902277 -0.2167358 0.6903704 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.031 3.839 -3.623 + 4.008 34.676 -6.205 + 1.316 -0.706 30.142 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.065 -2.039 2.820 + -2.772 -1.512 2.662 + -1.786 -2.621 -3.503 + +Total shielding tensor (ppm): + 30.096 1.800 -0.803 + 1.235 33.164 -3.543 + -0.470 -3.328 26.639 + + + Diagonalized sT*s matrix: + + sDSO 28.336 25.557 37.956 iso= 30.616 + sPSO -3.173 4.005 -2.783 iso= -0.650 + --------------- --------------- --------------- + Total 25.164 29.562 35.172 iso= 29.966 + + Orientation: + X -0.0024221 -0.9527918 -0.3036149 + Y 0.3967018 0.2777877 -0.8749067 + Z 0.9179444 -0.1225637 0.3773013 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 39.294 6.505 -5.542 + 4.036 22.049 -4.311 + -1.251 -1.680 22.981 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.788 -3.980 3.370 + -1.690 5.838 4.687 + -1.074 1.716 2.889 + +Total shielding tensor (ppm): + 35.506 2.525 -2.171 + 2.346 27.887 0.376 + -2.325 0.036 25.870 + + + Diagonalized sT*s matrix: + + sDSO 23.219 19.451 41.654 iso= 28.108 + sPSO 1.916 8.046 -5.023 iso= 1.646 + --------------- --------------- --------------- + Total 25.135 27.496 36.631 iso= 29.754 + + Orientation: + X 0.2693675 -0.1787830 -0.9462969 + Y -0.3097483 0.9143197 -0.2609127 + Z 0.9118646 0.3633953 0.1909103 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.896 -1.609 3.535 + -0.921 26.357 -3.385 + 2.208 -3.427 30.307 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.399 -0.562 0.809 + -0.896 1.246 1.854 + 1.291 1.729 0.343 + +Total shielding tensor (ppm): + 30.496 -2.171 4.343 + -1.817 27.604 -1.531 + 3.499 -1.698 30.650 + + + Diagonalized sT*s matrix: + + sDSO 28.154 24.661 34.745 iso= 29.187 + sPSO -1.731 2.330 0.591 iso= 0.397 + --------------- --------------- --------------- + Total 26.423 26.991 35.336 iso= 29.583 + + Orientation: + X 0.6901685 -0.2809327 0.6668915 + Y 0.6034716 0.7320262 -0.3161639 + Z -0.3993613 0.6206564 0.6747564 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 31.260 -8.006 -4.688 + -10.171 29.138 2.344 + -7.244 5.275 26.842 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.062 4.642 1.325 + 7.242 1.235 0.768 + 3.469 -1.974 0.054 + +Total shielding tensor (ppm): + 31.322 -3.364 -3.363 + -2.928 30.372 3.112 + -3.775 3.300 26.896 + + + Diagonalized sT*s matrix: + + sDSO 23.797 20.996 42.447 iso= 29.080 + sPSO 0.686 6.672 -6.008 iso= 0.450 + --------------- --------------- --------------- + Total 24.483 27.668 36.440 iso= 29.530 + + Orientation: + X 0.3171258 0.6678035 -0.6734016 + Y -0.3144151 0.7439268 0.5896746 + Z 0.8947482 0.0247266 0.4458859 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 27.925 -2.451 -2.428 + -2.471 27.718 -1.546 + -0.655 -2.573 33.631 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.211 2.641 1.248 + 2.568 -1.269 -0.065 + 0.107 0.528 0.337 + +Total shielding tensor (ppm): + 28.136 0.190 -1.179 + 0.097 26.448 -1.610 + -0.548 -2.045 33.968 + + + Diagonalized sT*s matrix: + + sDSO 26.956 27.944 34.373 iso= 29.758 + sPSO -0.930 0.073 0.136 iso= -0.240 + --------------- --------------- --------------- + Total 26.026 28.018 34.509 iso= 29.518 + + Orientation: + X 0.0278174 0.9910166 -0.1308139 + Y 0.9727084 -0.0569932 -0.2249224 + Z 0.2303574 0.1209870 0.9655556 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.830 -0.932 6.623 + 1.748 28.384 9.902 + 6.495 4.439 34.893 + +Paramagnetic contribution to the shielding tensor (ppm): + -0.212 2.290 -4.441 + -0.472 -0.963 -7.069 + -5.766 -1.677 -4.662 + +Total shielding tensor (ppm): + 30.617 1.359 2.182 + 1.276 27.421 2.833 + 0.729 2.762 30.231 + + + Diagonalized sT*s matrix: + + sDSO 24.283 27.802 42.021 iso= 31.369 + sPSO 1.384 1.465 -8.686 iso= -1.946 + --------------- --------------- --------------- + Total 25.667 29.268 33.335 iso= 29.423 + + Orientation: + X -0.0759051 -0.8159265 0.5731512 + Y 0.8616020 0.2356475 0.4495690 + Z -0.5018769 0.5279528 0.6851171 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.989 -2.131 2.435 + -3.678 39.841 0.274 + 1.264 1.176 28.618 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.795 0.940 -4.798 + 1.699 -4.284 -1.772 + -2.716 -1.900 -2.939 + +Total shielding tensor (ppm): + 27.784 -1.191 -2.363 + -1.978 35.557 -1.499 + -1.452 -0.724 25.679 + + + Diagonalized sT*s matrix: + + sDSO 29.787 25.343 40.319 iso= 31.816 + sPSO -5.512 3.481 -4.398 iso= -2.143 + --------------- --------------- --------------- + Total 24.275 28.824 35.920 iso= 29.673 + + Orientation: + X 0.5310128 0.8279721 -0.1802433 + Y 0.1651992 0.1074738 0.9803870 + Z 0.8311045 -0.5503741 -0.0797103 + + -------------- + Nucleus 22H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.632 -0.735 4.502 + -1.201 31.471 -0.681 + 4.713 0.369 35.914 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.856 0.704 -3.293 + 1.009 -5.481 -1.828 + -2.338 -3.086 -3.237 + +Total shielding tensor (ppm): + 28.776 -0.032 1.209 + -0.191 25.991 -2.510 + 2.374 -2.717 32.678 + + + Diagonalized sT*s matrix: + + sDSO 31.762 31.060 38.195 iso= 33.672 + sPSO -6.739 -2.778 -4.056 iso= -4.524 + --------------- --------------- --------------- + Total 25.023 28.282 34.138 iso= 29.148 + + Orientation: + X -0.1362160 0.9385402 0.3171553 + Y 0.9261410 0.2342995 -0.2955784 + Z 0.3517215 -0.2534680 0.9011359 + + -------------- + Nucleus 23H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.839 0.133 -3.143 + -0.748 24.823 0.496 + -7.475 2.465 38.031 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.493 0.113 -0.322 + 1.272 -0.101 -0.938 + 4.477 -3.475 -4.839 + +Total shielding tensor (ppm): + 28.332 0.246 -3.466 + 0.524 24.723 -0.442 + -2.998 -1.010 33.193 + + + Diagonalized sT*s matrix: + + sDSO 25.170 24.825 39.699 iso= 29.898 + sPSO -0.514 1.895 -4.827 iso= -1.149 + --------------- --------------- --------------- + Total 24.656 26.719 34.872 iso= 28.749 + + Orientation: + X 0.0412337 0.8960343 -0.4420659 + Y -0.9964733 0.0045181 -0.0837884 + Z -0.0730800 0.4439618 0.8930606 + + -------------- + Nucleus 24H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 25.449 3.949 1.031 + 2.432 39.138 1.139 + -1.039 -2.525 26.118 + +Paramagnetic contribution to the shielding tensor (ppm): + 3.527 -1.743 -1.879 + -0.039 -5.854 -3.359 + -0.180 1.187 -0.404 + +Total shielding tensor (ppm): + 28.976 2.206 -0.848 + 2.392 33.284 -2.220 + -1.219 -1.339 25.714 + + + Diagonalized sT*s matrix: + + sDSO 26.442 25.415 38.847 iso= 30.235 + sPSO -1.210 2.584 -4.105 iso= -0.910 + --------------- --------------- --------------- + Total 25.232 27.999 34.743 iso= 29.325 + + Orientation: + X 0.1624375 0.9034323 0.3967671 + Y 0.1746770 -0.4220853 0.8895684 + Z 0.9711344 -0.0751932 -0.2263713 + + -------------- + Nucleus 25H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 41.815 8.769 1.170 + 8.094 24.349 -4.806 + 4.614 -4.317 18.370 + +Paramagnetic contribution to the shielding tensor (ppm): + -15.863 -8.657 -0.745 + -7.236 1.362 3.200 + -4.557 2.713 6.375 + +Total shielding tensor (ppm): + 25.952 0.112 0.425 + 0.858 25.711 -1.606 + 0.057 -1.604 24.745 + + + Diagonalized sT*s matrix: + + sDSO 14.337 39.850 30.347 iso= 28.178 + sPSO 9.121 -13.868 -3.379 iso= -2.709 + --------------- --------------- --------------- + Total 23.458 25.982 26.968 iso= 25.469 + + Orientation: + X -0.1894310 -0.9472804 -0.2584101 + Y 0.5976835 0.0975596 -0.7957742 + Z 0.7790316 -0.3051918 0.5476930 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 43.216 154.041 + 1 C 141.448 33.908 + 2 C 144.263 9.663 + 3 C 146.203 20.444 + 4 C 155.404 6.417 + 5 C 154.368 11.509 + 6 C 151.742 25.099 + 7 C 146.563 6.336 + 8 C 142.536 18.858 + 9 C 46.194 157.163 + 10 H 25.296 2.223 + 11 H 29.059 4.605 + 12 H 29.148 8.391 + 13 H 29.190 8.258 + 14 H 29.160 9.376 + 15 H 29.966 7.809 + 16 H 29.754 10.315 + 17 H 29.583 8.629 + 18 H 29.530 10.364 + 19 H 29.518 7.487 + 20 H 29.423 5.868 + 21 H 29.673 9.371 + 22 H 29.148 7.485 + 23 H 28.749 9.185 + 24 H 29.325 8.127 + 25 H 25.469 2.248 + + +NMR shielding tensor and spin rotation calculation done in 5.7 sec + +Maximum memory used throughout the entire PROP-calculation: 163.5 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +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 ... 295.242 sec (= 4.921 min) +Startup calculation ... 6.399 sec (= 0.107 min) 2.2 % +SCF iterations ... 134.917 sec (= 2.249 min) 45.7 % +Property integrals ... 134.939 sec (= 2.249 min) 45.7 % +SCF Response ... 12.116 sec (= 0.202 min) 4.1 % +Property calculations ... 6.871 sec (= 0.115 min) 2.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 56 seconds 135 msec diff --git a/Butadien/p_{0,17}/orca_opt.out b/Butadien/p_{0,17}/orca_opt.out new file mode 100644 index 0000000..31d8666 --- /dev/null +++ b/Butadien/p_{0,17}/orca_opt.out @@ -0,0 +1,21300 @@ + + ***************** + * 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 14:13:49 2026 + * Host name: algochem-pc1 + * Process ID: 71247 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,17} + *********************************** + + + +*************************************** +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 .... 78 + +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 .... 143 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4788 0.450958 + 2. B(C 2,C 1) 1.4685 0.468344 + 3. B(C 3,C 2) 1.5304 0.373005 + 4. B(C 4,C 3) 1.5069 0.406626 + 5. B(C 5,C 4) 1.5077 0.405430 + 6. B(C 6,C 5) 1.5264 0.378487 + 7. B(C 7,C 2) 1.4790 0.450606 + 8. B(C 7,C 6) 1.5371 0.363913 + 9. B(C 8,C 7) 1.4933 0.427507 + 10. B(C 9,C 8) 1.4744 0.458275 + 11. B(C 9,C 0) 1.3154 0.821935 + 12. B(H 10,C 0) 1.0852 0.366546 + 13. B(H 11,C 1) 1.1288 0.312251 + 14. B(H 12,C 1) 1.1120 0.332138 + 15. B(H 13,C 2) 1.1311 0.309647 + 16. B(H 14,C 3) 1.1022 0.344370 + 17. B(H 15,C 3) 1.0926 0.356696 + 18. B(H 16,C 4) 1.1090 0.335767 + 19. B(H 17,C 4) 1.0944 0.354338 + 20. B(H 18,C 5) 1.1035 0.342734 + 21. B(H 19,C 5) 1.1039 0.342150 + 22. B(H 20,C 6) 1.0918 0.357664 + 23. B(H 21,C 6) 1.1041 0.341909 + 24. B(H 22,C 7) 1.1311 0.309688 + 25. B(H 23,C 8) 1.1300 0.310871 + 26. B(H 24,C 8) 1.1276 0.313595 + 27. B(H 25,C 9) 1.0842 0.367849 + 28. A(C 1,C 0,H 10) 117.1676 0.335550 + 29. A(C 9,C 0,H 10) 119.6652 0.371431 + 30. A(C 1,C 0,C 9) 123.1672 0.431234 + 31. A(H 11,C 1,H 12) 102.9187 0.280887 + 32. A(C 2,C 1,H 12) 110.8473 0.332184 + 33. A(C 2,C 1,H 11) 114.5331 0.328809 + 34. A(C 0,C 1,H 11) 105.5974 0.326764 + 35. A(C 0,C 1,C 2) 116.0261 0.390325 + 36. A(C 0,C 1,H 12) 105.7519 0.330111 + 37. A(C 7,C 2,H 13) 109.5424 0.326272 + 38. A(C 1,C 2,H 13) 110.1271 0.328355 + 39. A(C 3,C 2,H 13) 101.4505 0.316336 + 40. A(C 1,C 2,C 7) 119.5598 0.390272 + 41. A(C 1,C 2,C 3) 106.7732 0.377656 + 42. A(C 3,C 2,C 7) 107.7833 0.375145 + 43. A(H 14,C 3,H 15) 109.0562 0.288380 + 44. A(C 4,C 3,H 15) 112.2760 0.328363 + 45. A(C 2,C 3,H 14) 108.4868 0.321871 + 46. A(C 2,C 3,C 4) 112.2292 0.368570 + 47. A(C 4,C 3,H 14) 106.6298 0.326465 + 48. A(C 2,C 3,H 15) 108.0633 0.323732 + 49. A(C 5,C 4,H 16) 105.9575 0.324952 + 50. A(C 3,C 4,H 16) 105.2575 0.325109 + 51. A(C 3,C 4,C 5) 113.5200 0.373895 + 52. A(H 16,C 4,H 17) 106.3507 0.286944 + 53. A(C 5,C 4,H 17) 113.8731 0.327844 + 54. A(C 3,C 4,H 17) 111.0884 0.328003 + 55. A(C 4,C 5,C 6) 107.5519 0.369308 + 56. A(H 18,C 5,H 19) 109.9652 0.286297 + 57. A(C 6,C 5,H 19) 107.5500 0.322300 + 58. A(C 4,C 5,H 19) 113.6846 0.325960 + 59. A(C 6,C 5,H 18) 109.5844 0.322390 + 60. A(C 4,C 5,H 18) 108.4271 0.326051 + 61. A(H 20,C 6,H 21) 111.2100 0.288179 + 62. A(C 5,C 6,H 21) 109.5350 0.322263 + 63. A(C 7,C 6,H 20) 111.2599 0.322568 + 64. A(C 5,C 6,H 20) 110.8567 0.324653 + 65. A(C 7,C 6,H 21) 106.1109 0.320199 + 66. A(C 5,C 6,C 7) 107.6970 0.362537 + 67. A(C 8,C 7,H 22) 104.1900 0.323470 + 68. A(C 6,C 7,H 22) 101.6152 0.315077 + 69. A(C 2,C 7,H 22) 109.7601 0.326279 + 70. A(C 6,C 7,C 8) 110.0744 0.370182 + 71. A(C 2,C 7,C 8) 116.9439 0.384115 + 72. A(C 2,C 7,C 6) 112.7879 0.373551 + 73. A(H 23,C 8,H 24) 103.3230 0.278219 + 74. A(C 7,C 8,C 9) 114.1377 0.385244 + 75. A(C 9,C 8,H 24) 106.8079 0.327864 + 76. A(C 7,C 8,H 24) 109.7944 0.324136 + 77. A(C 9,C 8,H 23) 109.7050 0.327393 + 78. A(C 7,C 8,H 23) 112.3751 0.323673 + 79. A(C 0,C 9,C 8) 123.1627 0.432484 + 80. A(C 8,C 9,H 25) 118.4316 0.336649 + 81. A(C 0,C 9,H 25) 118.4057 0.371658 + 82. D(C 2,C 1,C 0,H 10) -171.4644 0.014997 + 83. D(H 11,C 1,C 0,H 10) -43.4358 0.014997 + 84. D(H 11,C 1,C 0,C 9) 136.5639 0.014997 + 85. D(C 2,C 1,C 0,C 9) 8.5353 0.014997 + 86. D(H 12,C 1,C 0,C 9) -114.7785 0.014997 + 87. D(C 7,C 2,C 1,H 12) 124.6633 0.017331 + 88. D(C 3,C 2,C 1,C 0) 126.5763 0.017331 + 89. D(C 3,C 2,C 1,H 11) 3.0869 0.017331 + 90. D(C 7,C 2,C 1,H 11) -119.4379 0.017331 + 91. D(C 3,C 2,C 1,H 12) -112.8119 0.017331 + 92. D(C 7,C 2,C 1,C 0) 4.0515 0.017331 + 93. D(H 14,C 3,C 2,C 1) 67.9028 0.011112 + 94. D(C 4,C 3,C 2,C 7) -44.9139 0.011112 + 95. D(C 4,C 3,C 2,C 1) -174.5405 0.011112 + 96. D(C 4,C 3,C 2,H 13) 70.1350 0.011112 + 97. D(H 14,C 3,C 2,H 13) -47.4217 0.011112 + 98. D(H 14,C 3,C 2,C 7) -162.4706 0.011112 + 99. D(H 16,C 4,C 3,H 14) -65.6188 0.013104 + 100. D(C 5,C 4,C 3,H 15) -61.6763 0.013104 + 101. D(H 16,C 4,C 3,C 2) 175.7244 0.013104 + 102. D(C 5,C 4,C 3,H 14) 178.9450 0.013104 + 103. D(C 5,C 4,C 3,C 2) 60.2881 0.013104 + 104. D(H 16,C 4,C 3,H 15) 53.7599 0.013104 + 105. D(H 18,C 5,C 4,H 17) 2.8402 0.013030 + 106. D(H 18,C 5,C 4,H 16) 119.3753 0.013030 + 107. D(H 18,C 5,C 4,C 3) -125.6035 0.013030 + 108. D(C 6,C 5,C 4,H 17) 121.2612 0.013030 + 109. D(C 6,C 5,C 4,H 16) -122.2038 0.013030 + 110. D(C 6,C 5,C 4,C 3) -7.1826 0.013030 + 111. D(C 7,C 6,C 5,H 18) 64.8648 0.011422 + 112. D(C 7,C 6,C 5,C 4) -52.8079 0.011422 + 113. D(H 20,C 6,C 5,H 19) -53.6929 0.011422 + 114. D(H 20,C 6,C 5,H 18) -173.2062 0.011422 + 115. D(H 20,C 6,C 5,C 4) 69.1211 0.011422 + 116. D(C 7,C 6,C 5,H 19) -175.6220 0.011422 + 117. D(C 8,C 7,C 6,H 20) 80.2512 0.010609 + 118. D(C 8,C 7,C 6,C 5) -158.0701 0.010609 + 119. D(C 2,C 7,C 6,H 21) -173.4376 0.010609 + 120. D(C 2,C 7,C 6,H 20) -52.3426 0.010609 + 121. D(C 2,C 7,C 6,C 5) 69.3361 0.010609 + 122. D(C 8,C 7,C 2,H 13) 104.4606 0.016039 + 123. D(C 8,C 7,C 2,C 3) -145.9623 0.016039 + 124. D(C 8,C 7,C 2,C 1) -23.9350 0.016039 + 125. D(C 6,C 7,C 2,H 13) -126.4027 0.016039 + 126. D(C 6,C 7,C 2,C 3) -16.8255 0.016039 + 127. D(C 8,C 7,C 6,H 21) -40.8438 0.010609 + 128. D(C 6,C 7,C 2,C 1) 105.2018 0.016039 + 129. D(H 23,C 8,C 7,H 22) 26.5980 0.014451 + 130. D(H 23,C 8,C 7,C 6) 134.8689 0.014451 + 131. D(H 23,C 8,C 7,C 2) -94.7147 0.014451 + 132. D(C 9,C 8,C 7,H 22) 152.3329 0.014451 + 133. D(C 9,C 8,C 7,C 6) -99.3962 0.014451 + 134. D(C 9,C 8,C 7,C 2) 31.0202 0.014451 + 135. D(H 25,C 9,C 8,H 23) -72.8964 0.015484 + 136. D(H 25,C 9,C 8,C 7) 159.9769 0.015484 + 137. D(C 0,C 9,C 8,H 24) -141.5580 0.015484 + 138. D(C 0,C 9,C 8,H 23) 107.1032 0.015484 + 139. D(C 0,C 9,C 8,C 7) -20.0235 0.015484 + 140. D(H 25,C 9,C 0,H 10) -0.0008 0.049109 + 141. D(H 25,C 9,C 0,C 1) 179.9995 0.049109 + 142. D(C 8,C 9,C 0,H 10) 179.9996 0.049109 + 143. D(C 8,C 9,C 0,C 1) -0.0001 0.049109 + ----------------------------------------------------------------- + +Number of atoms .... 26 +Number of degrees of freedom .... 143 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.425201 0.868490 -0.350628 + C -1.206506 1.631765 -0.005795 + C -0.079956 0.846404 0.514262 + C 1.135286 1.191837 -0.349471 + C 2.337491 0.351397 -0.004244 + C 2.111927 -1.127425 -0.192500 + C 0.634277 -1.330008 -0.517372 + C -0.185320 -0.627474 0.576924 + C -1.560846 -1.205527 0.637780 + C -2.582761 -0.404892 -0.061112 + H -3.215405 1.403608 -0.867175 + H -0.965581 2.248217 -0.920210 + H -1.529075 2.398020 0.732685 + H 0.240435 1.246036 1.522730 + H 1.416304 2.239545 -0.154306 + H 0.845744 1.089556 -1.398016 + H 3.115046 0.637511 -0.741488 + H 2.734031 0.617116 0.980561 + H 2.356469 -1.640729 0.753190 + H 2.697602 -1.563472 -1.020440 + H 0.395841 -0.933773 -1.506451 + H 0.384325 -2.403086 -0.446044 + H 0.316803 -1.007128 1.516614 + H -1.895450 -1.408958 1.697776 + H -1.566673 -2.228171 0.162660 + H -3.508809 -0.888858 -0.350440 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.582966 1.641208 -0.662591 + 1 C 6.0000 0 12.011 -2.279966 3.083589 -0.010951 + 2 C 6.0000 0 12.011 -0.151095 1.599472 0.971814 + 3 C 6.0000 0 12.011 2.145380 2.252246 -0.660404 + 4 C 6.0000 0 12.011 4.417218 0.664044 -0.008020 + 5 C 6.0000 0 12.011 3.990964 -2.130524 -0.363772 + 6 C 6.0000 0 12.011 1.198610 -2.513351 -0.977691 + 7 C 6.0000 0 12.011 -0.350204 -1.185754 1.090228 + 8 C 6.0000 0 12.011 -2.949571 -2.278116 1.205230 + 9 C 6.0000 0 12.011 -4.880711 -0.765135 -0.115485 + 10 H 1.0000 0 1.008 -6.076235 2.652435 -1.638723 + 11 H 1.0000 0 1.008 -1.824684 4.248514 -1.738945 + 12 H 1.0000 0 1.008 -2.889533 4.531601 1.384574 + 13 H 1.0000 0 1.008 0.454356 2.354667 2.877543 + 14 H 1.0000 0 1.008 2.676427 4.232127 -0.291596 + 15 H 1.0000 0 1.008 1.598225 2.058962 -2.641867 + 16 H 1.0000 0 1.008 5.886584 1.204721 -1.401209 + 17 H 1.0000 0 1.008 5.166570 1.166180 1.852992 + 18 H 1.0000 0 1.008 4.453081 -3.100528 1.423323 + 19 H 1.0000 0 1.008 5.097729 -2.954534 -1.928352 + 20 H 1.0000 0 1.008 0.748031 -1.764575 -2.846780 + 21 H 1.0000 0 1.008 0.726269 -4.541174 -0.842901 + 22 H 1.0000 0 1.008 0.598671 -1.903196 2.865985 + 23 H 1.0000 0 1.008 -3.581881 -2.662545 3.208332 + 24 H 1.0000 0 1.008 -2.960583 -4.210633 0.307383 + 25 H 1.0000 0 1.008 -6.630688 -1.679698 -0.662236 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.478754890622 0.00000000 0.00000000 + C 2 1 0 1.468457042637 116.02611705 0.00000000 + C 3 2 1 1.530415555116 106.77324822 126.57625644 + C 4 3 2 1.506923334863 112.22916470 185.45945538 + C 5 4 3 1.507724758474 113.52001609 60.28813672 + C 6 5 4 1.526443975642 107.55185867 352.81743120 + C 3 2 1 1.478967361920 119.55975507 4.05146276 + C 8 3 2 1.493291833575 116.94388603 336.06504901 + C 1 2 3 1.315350290143 123.16722899 8.53533569 + H 1 2 3 1.085170234917 117.16758896 188.53563155 + H 2 1 3 1.128810310085 105.59736215 128.02852598 + H 2 1 3 1.112002785602 105.75185375 236.68620540 + H 3 2 1 1.131089667236 110.12711501 235.92337885 + H 4 3 2 1.102158131492 108.48676745 67.90277692 + H 4 3 2 1.092585278022 108.06334427 309.79386705 + H 5 4 3 1.109045406896 105.25754601 175.72437261 + H 5 4 3 1.094390902094 111.08842976 290.42883723 + H 6 5 4 1.103454286448 108.42709822 234.39652585 + H 6 5 4 1.103918853646 113.68455576 111.77042163 + H 7 6 5 1.091847594476 110.85670254 69.12113732 + H 7 6 5 1.104110537932 109.53501449 192.21306366 + H 8 3 2 1.131053474839 109.76007160 217.71935574 + H 9 8 3 1.130015720507 112.37513499 265.28526602 + H 9 8 3 1.127640775719 109.79435974 150.89105038 + H 10 1 2 1.084204168524 118.40570993 179.99948990 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.794441762473 0.00000000 0.00000000 + C 2 1 0 2.774981650012 116.02611705 0.00000000 + C 3 2 1 2.892066270263 106.77324822 126.57625644 + C 4 3 2 2.847672407706 112.22916470 185.45945538 + C 5 4 3 2.849186878849 113.52001609 60.28813672 + C 6 5 4 2.884561072737 107.55185867 352.81743120 + C 3 2 1 2.794843275036 119.55975507 4.05146276 + C 8 3 2 2.821912603477 116.94388603 336.06504901 + C 1 2 3 2.485651818545 123.16722899 8.53533569 + H 1 2 3 2.050674552675 117.16758896 188.53563155 + H 2 1 3 2.133142343207 105.59736215 128.02852598 + H 2 1 3 2.101380724945 105.75185375 236.68620540 + H 3 2 1 2.137449703985 110.12711501 235.92337885 + H 4 3 2 2.082777024793 108.48676745 67.90277692 + H 4 3 2 2.064686953415 108.06334427 309.79386705 + H 5 4 3 2.095792089117 105.25754601 175.72437261 + H 5 4 3 2.068099088413 111.08842976 290.42883723 + H 6 5 4 2.085226402688 108.42709822 234.39652585 + H 6 5 4 2.086104307462 113.68455576 111.77042163 + H 7 6 5 2.063292933539 110.85670254 69.12113732 + H 7 6 5 2.086466538268 109.53501449 192.21306366 + H 8 3 2 2.137381310265 109.76007160 217.71935574 + H 9 8 3 2.135420238784 112.37513499 265.28526602 + H 9 8 3 2.130932243552 109.79435974 150.89105038 + H 10 1 2 2.048848951765 118.40570993 179.99948990 + +--------------------- +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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5565 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 14074 + la=0 lb=0: 1864 shell pairs + la=1 lb=0: 2103 shell pairs + la=1 lb=1: 619 shell pairs + la=2 lb=0: 586 shell pairs + la=2 lb=1: 340 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.38 + MB left = 4085.62 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 565.643554829468 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.110e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110130 +Total number of batches ... 1734 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4236 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.0 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 .... 666 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 220 + Nuclear Repulsion ENuc .... 565.6435548295 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 = 75.985991888 + EX = -55.975213500 + EC = -2.536312808 + EX+EC = -58.511526308 +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 ( 0.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.7 sec +Maximum memory used throughout the entire GUESS-calculation: 13.4 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 -389.5611360262960261 0.00e+00 1.07e-02 6.48e-02 1.43e-01 0.700 0.3 + 2 -389.6967290003967719 -1.36e-01 7.64e-03 3.64e-02 6.60e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.7415416390716700 -4.48e-02 3.23e-03 1.32e-02 1.79e-02 0.700 0.2 + 4 -389.7686630394412077 -2.71e-02 5.47e-03 3.35e-02 1.06e-02 0.000 0.2 + 5 -389.8312899816708068 -6.26e-02 1.38e-03 7.85e-03 6.01e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -389.8319822915817667 -6.92e-04 5.33e-04 3.38e-03 1.51e-03 0.3 + *** Restarting incremental Fock matrix formation *** + 7 -389.8320332701758844 -5.10e-05 3.73e-04 2.30e-03 2.05e-04 0.2 + 8 -389.8320345157605971 -1.25e-06 9.89e-05 6.16e-04 1.98e-04 0.2 + 9 -389.8320378531669803 -3.34e-06 1.03e-04 6.24e-04 6.71e-05 0.2 + 10 -389.8320381537751018 -3.01e-07 3.66e-05 2.16e-04 6.35e-05 0.2 + 11 -389.8320383298970455 -1.76e-07 2.41e-05 1.74e-04 6.71e-05 0.2 + 12 -389.8320382917206643 3.82e-08 1.62e-05 1.19e-04 8.50e-05 0.2 + 13 -389.8320383592118787 -6.75e-08 6.78e-06 4.13e-05 7.11e-06 0.2 + 14 -389.8320383645024094 -5.29e-09 3.48e-06 1.81e-05 6.52e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.83203835978702 Eh -10607.86906 eV + +Components: +Nuclear Repulsion : 565.64355482946792 Eh 15391.94364 eV +Electronic Energy : -955.47559318925494 Eh -25999.81270 eV +One Electron Energy: -1646.76101127861193 Eh -44810.64525 eV +Two Electron Energy: 691.28541808935699 Eh 18810.83255 eV + +Virial components: +Potential Energy : -775.66188860699685 Eh -21106.83304 eV +Kinetic Energy : 385.82985024720983 Eh 10498.96398 eV +Virial Ratio : 2.01037293540148 + +DFT components: +N(Alpha) : 38.000079624239 electrons +N(Beta) : 38.000079624239 electrons +N(Total) : 76.000159248477 electrons +E(X) : -57.255716588539 Eh +E(C) : -2.534751826614 Eh +E(XC) : -59.790468415152 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.2905e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.8120e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.4802e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.5095e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.5238e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.8541e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.888053 -269.0676 + 1 2.0000 -9.888014 -269.0666 + 2 2.0000 -9.887679 -269.0574 + 3 2.0000 -9.887594 -269.0551 + 4 2.0000 -9.883288 -268.9379 + 5 2.0000 -9.882507 -268.9167 + 6 2.0000 -9.881980 -268.9023 + 7 2.0000 -9.881453 -268.8880 + 8 2.0000 -9.876471 -268.7524 + 9 2.0000 -9.874462 -268.6978 + 10 2.0000 -0.781231 -21.2584 + 11 2.0000 -0.724266 -19.7083 + 12 2.0000 -0.691950 -18.8289 + 13 2.0000 -0.659750 -17.9527 + 14 2.0000 -0.630564 -17.1585 + 15 2.0000 -0.564491 -15.3606 + 16 2.0000 -0.543706 -14.7950 + 17 2.0000 -0.529709 -14.4141 + 18 2.0000 -0.469043 -12.7633 + 19 2.0000 -0.458103 -12.4656 + 20 2.0000 -0.430736 -11.7209 + 21 2.0000 -0.418588 -11.3904 + 22 2.0000 -0.404457 -11.0058 + 23 2.0000 -0.402357 -10.9487 + 24 2.0000 -0.368193 -10.0190 + 25 2.0000 -0.361780 -9.8445 + 26 2.0000 -0.349640 -9.5142 + 27 2.0000 -0.342252 -9.3131 + 28 2.0000 -0.318592 -8.6693 + 29 2.0000 -0.313307 -8.5255 + 30 2.0000 -0.311843 -8.4857 + 31 2.0000 -0.308698 -8.4001 + 32 2.0000 -0.287988 -7.8365 + 33 2.0000 -0.281558 -7.6616 + 34 2.0000 -0.263287 -7.1644 + 35 2.0000 -0.242839 -6.6080 + 36 2.0000 -0.234717 -6.3870 + 37 2.0000 -0.201220 -5.4755 + 38 0.0000 0.002028 0.0552 + 39 0.0000 0.016208 0.4410 + 40 0.0000 0.040522 1.1027 + 41 0.0000 0.051362 1.3976 + 42 0.0000 0.057774 1.5721 + 43 0.0000 0.074079 2.0158 + 44 0.0000 0.083099 2.2612 + 45 0.0000 0.085630 2.3301 + 46 0.0000 0.096013 2.6127 + 47 0.0000 0.100867 2.7447 + 48 0.0000 0.118674 3.2293 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.111954 + 1 C : 0.175866 + 2 C : -0.054907 + 3 C : -0.009240 + 4 C : 0.016858 + 5 C : 0.032213 + 6 C : 0.048043 + 7 C : -0.144728 + 8 C : 0.135026 + 9 C : -0.100733 + 10 H : -0.018396 + 11 H : 0.010504 + 12 H : 0.015197 + 13 H : -0.006184 + 14 H : 0.009220 + 15 H : -0.004708 + 16 H : 0.001165 + 17 H : 0.001794 + 18 H : 0.001122 + 19 H : 0.003981 + 20 H : 0.002008 + 21 H : 0.000324 + 22 H : -0.007790 + 23 H : 0.023134 + 24 H : 0.000959 + 25 H : -0.018775 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.182619 s : 3.182619 + pz : 1.002016 p : 2.894022 + px : 0.927833 + py : 0.964174 + dz2 : 0.002525 d : 0.035313 + dxz : 0.004229 + dyz : 0.008265 + dx2y2 : 0.008698 + dxy : 0.011596 + + 1 C s : 2.824678 s : 2.824678 + pz : 0.969753 p : 2.963539 + px : 0.960054 + py : 1.033733 + dz2 : 0.004702 d : 0.035916 + dxz : 0.006853 + dyz : 0.008930 + dx2y2 : 0.007588 + dxy : 0.007844 + + 2 C s : 3.022262 s : 3.022262 + pz : 1.026208 p : 2.989280 + px : 0.984843 + py : 0.978229 + dz2 : 0.008051 d : 0.043365 + dxz : 0.007646 + dyz : 0.008168 + dx2y2 : 0.009618 + dxy : 0.009882 + + 3 C s : 2.973095 s : 2.973095 + pz : 1.025404 p : 2.999584 + px : 0.967116 + py : 1.007064 + dz2 : 0.009942 d : 0.036561 + dxz : 0.007872 + dyz : 0.002544 + dx2y2 : 0.008964 + dxy : 0.007239 + + 4 C s : 2.932884 s : 2.932884 + pz : 0.987273 p : 3.015737 + px : 1.034863 + py : 0.993601 + dz2 : 0.005621 d : 0.034521 + dxz : 0.007221 + dyz : 0.005792 + dx2y2 : 0.008218 + dxy : 0.007669 + + 5 C s : 2.957821 s : 2.957821 + pz : 0.968436 p : 2.976040 + px : 0.991811 + py : 1.015793 + dz2 : 0.005219 d : 0.033925 + dxz : 0.006346 + dyz : 0.007388 + dx2y2 : 0.007837 + dxy : 0.007135 + + 6 C s : 2.968832 s : 2.968832 + pz : 1.014246 p : 2.948592 + px : 0.984224 + py : 0.950122 + dz2 : 0.009078 d : 0.034534 + dxz : 0.006931 + dyz : 0.004214 + dx2y2 : 0.008665 + dxy : 0.005647 + + 7 C s : 3.033182 s : 3.033182 + pz : 1.024844 p : 3.068521 + px : 1.022999 + py : 1.020679 + dz2 : 0.007495 d : 0.043025 + dxz : 0.007926 + dyz : 0.008194 + dx2y2 : 0.010075 + dxy : 0.009335 + + 8 C s : 2.881488 s : 2.881488 + pz : 0.984264 p : 2.948195 + px : 0.966903 + py : 0.997028 + dz2 : 0.006896 d : 0.035291 + dxz : 0.007933 + dyz : 0.004857 + dx2y2 : 0.008777 + dxy : 0.006828 + + 9 C s : 3.172197 s : 3.172197 + pz : 0.995273 p : 2.893563 + px : 0.906149 + py : 0.992141 + dz2 : 0.004379 d : 0.034973 + dxz : 0.002996 + dyz : 0.007629 + dx2y2 : 0.009274 + dxy : 0.010696 + + 10 H s : 0.995486 s : 0.995486 + pz : 0.007148 p : 0.022910 + px : 0.009214 + py : 0.006548 + + 11 H s : 0.967271 s : 0.967271 + pz : 0.010436 p : 0.022225 + px : 0.004604 + py : 0.007185 + + 12 H s : 0.961475 s : 0.961475 + pz : 0.008744 p : 0.023327 + px : 0.005658 + py : 0.008924 + + 13 H s : 0.985314 s : 0.985314 + pz : 0.011044 p : 0.020870 + px : 0.004911 + py : 0.004915 + + 14 H s : 0.969042 s : 0.969042 + pz : 0.004693 p : 0.021738 + px : 0.004923 + py : 0.012121 + + 15 H s : 0.981914 s : 0.981914 + pz : 0.012750 p : 0.022793 + px : 0.004755 + py : 0.005288 + + 16 H s : 0.976193 s : 0.976193 + pz : 0.008298 p : 0.022641 + px : 0.008893 + py : 0.005450 + + 17 H s : 0.975638 s : 0.975638 + pz : 0.011714 p : 0.022568 + px : 0.006278 + py : 0.004577 + + 18 H s : 0.976555 s : 0.976555 + pz : 0.010704 p : 0.022323 + px : 0.004954 + py : 0.006665 + + 19 H s : 0.974101 s : 0.974101 + pz : 0.009282 p : 0.021918 + px : 0.007149 + py : 0.005487 + + 20 H s : 0.975090 s : 0.975090 + pz : 0.011844 p : 0.022901 + px : 0.004891 + py : 0.006166 + + 21 H s : 0.977593 s : 0.977593 + pz : 0.004508 p : 0.022083 + px : 0.005076 + py : 0.012499 + + 22 H s : 0.987061 s : 0.987061 + pz : 0.010082 p : 0.020728 + px : 0.005817 + py : 0.004829 + + 23 H s : 0.955116 s : 0.955116 + pz : 0.011817 p : 0.021750 + px : 0.004662 + py : 0.005271 + + 24 H s : 0.976667 s : 0.976667 + pz : 0.006604 p : 0.022374 + px : 0.004390 + py : 0.011380 + + 25 H s : 0.995644 s : 0.995644 + pz : 0.005706 p : 0.023131 + px : 0.011184 + py : 0.006241 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.051751 + 1 C : -0.041251 + 2 C : -0.046132 + 3 C : -0.033610 + 4 C : -0.051805 + 5 C : -0.046464 + 6 C : -0.031110 + 7 C : -0.044377 + 8 C : -0.044384 + 9 C : -0.057423 + 10 H : 0.022141 + 11 H : 0.036255 + 12 H : 0.041920 + 13 H : 0.031715 + 14 H : 0.025451 + 15 H : 0.019356 + 16 H : 0.031371 + 17 H : 0.023059 + 18 H : 0.023487 + 19 H : 0.023956 + 20 H : 0.021250 + 21 H : 0.022342 + 22 H : 0.032589 + 23 H : 0.037324 + 24 H : 0.034578 + 25 H : 0.021512 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.859943 s : 2.859943 + pz : 1.003010 p : 3.097718 + px : 1.015090 + py : 1.079618 + dz2 : 0.006291 d : 0.094091 + dxz : 0.009750 + dyz : 0.019653 + dx2y2 : 0.025237 + dxy : 0.033160 + + 1 C s : 2.824078 s : 2.824078 + pz : 1.046914 p : 3.120886 + px : 1.036782 + py : 1.037189 + dz2 : 0.011956 d : 0.096287 + dxz : 0.016354 + dyz : 0.025924 + dx2y2 : 0.017960 + dxy : 0.024093 + + 2 C s : 2.821484 s : 2.821484 + pz : 1.048755 p : 3.112453 + px : 1.026040 + py : 1.037658 + dz2 : 0.020118 d : 0.112195 + dxz : 0.020984 + dyz : 0.018605 + dx2y2 : 0.027903 + dxy : 0.024584 + + 3 C s : 2.838485 s : 2.838485 + pz : 1.045151 p : 3.102243 + px : 1.015487 + py : 1.041605 + dz2 : 0.025444 d : 0.092883 + dxz : 0.020202 + dyz : 0.005760 + dx2y2 : 0.021951 + dxy : 0.019526 + + 4 C s : 2.831417 s : 2.831417 + pz : 1.060680 p : 3.130543 + px : 1.039969 + py : 1.029894 + dz2 : 0.016125 d : 0.089846 + dxz : 0.019175 + dyz : 0.012410 + dx2y2 : 0.021903 + dxy : 0.020233 + + 5 C s : 2.838453 s : 2.838453 + pz : 1.054483 p : 3.119654 + px : 1.031676 + py : 1.033495 + dz2 : 0.014472 d : 0.088358 + dxz : 0.015866 + dyz : 0.018477 + dx2y2 : 0.024267 + dxy : 0.015275 + + 6 C s : 2.843574 s : 2.843574 + pz : 1.045245 p : 3.099755 + px : 1.018595 + py : 1.035914 + dz2 : 0.022364 d : 0.087781 + dxz : 0.017013 + dyz : 0.011670 + dx2y2 : 0.023607 + dxy : 0.013127 + + 7 C s : 2.828317 s : 2.828317 + pz : 1.042456 p : 3.106262 + px : 1.027712 + py : 1.036094 + dz2 : 0.019138 d : 0.109798 + dxz : 0.020283 + dyz : 0.019251 + dx2y2 : 0.027928 + dxy : 0.023197 + + 8 C s : 2.833511 s : 2.833511 + pz : 1.046503 p : 3.117045 + px : 1.035534 + py : 1.035007 + dz2 : 0.019167 d : 0.093828 + dxz : 0.018714 + dyz : 0.013158 + dx2y2 : 0.023263 + dxy : 0.019525 + + 9 C s : 2.858896 s : 2.858896 + pz : 1.004752 p : 3.104448 + px : 1.018132 + py : 1.081564 + dz2 : 0.009847 d : 0.094079 + dxz : 0.007809 + dyz : 0.018761 + dx2y2 : 0.026256 + dxy : 0.031406 + + 10 H s : 0.908374 s : 0.908374 + pz : 0.021634 p : 0.069485 + px : 0.029060 + py : 0.018791 + + 11 H s : 0.901039 s : 0.901039 + pz : 0.029994 p : 0.062706 + px : 0.012641 + py : 0.020071 + + 12 H s : 0.892173 s : 0.892173 + pz : 0.024290 p : 0.065907 + px : 0.016372 + py : 0.025246 + + 13 H s : 0.905508 s : 0.905508 + pz : 0.032705 p : 0.062777 + px : 0.014950 + py : 0.015122 + + 14 H s : 0.908305 s : 0.908305 + pz : 0.013604 p : 0.066243 + px : 0.015619 + py : 0.037020 + + 15 H s : 0.911458 s : 0.911458 + pz : 0.039672 p : 0.069186 + px : 0.015100 + py : 0.014414 + + 16 H s : 0.902526 s : 0.902526 + pz : 0.023829 p : 0.066104 + px : 0.026383 + py : 0.015892 + + 17 H s : 0.909518 s : 0.909518 + pz : 0.034677 p : 0.067423 + px : 0.017986 + py : 0.014761 + + 18 H s : 0.910497 s : 0.910497 + pz : 0.032531 p : 0.066016 + px : 0.014397 + py : 0.019088 + + 19 H s : 0.910443 s : 0.910443 + pz : 0.027492 p : 0.065601 + px : 0.021568 + py : 0.016541 + + 20 H s : 0.908795 s : 0.908795 + pz : 0.036689 p : 0.069955 + px : 0.015697 + py : 0.017569 + + 21 H s : 0.911058 s : 0.911058 + pz : 0.012752 p : 0.066599 + px : 0.015266 + py : 0.038581 + + 22 H s : 0.904231 s : 0.904231 + pz : 0.030321 p : 0.063180 + px : 0.017839 + py : 0.015019 + + 23 H s : 0.900407 s : 0.900407 + pz : 0.034646 p : 0.062269 + px : 0.014513 + py : 0.013110 + + 24 H s : 0.902589 s : 0.902589 + pz : 0.017341 p : 0.062834 + px : 0.011787 + py : 0.033706 + + 25 H s : 0.908604 s : 0.908604 + pz : 0.017533 p : 0.069883 + px : 0.034534 + py : 0.017817 + + + + ***************************** + * 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 6.1120 6.0000 -0.1120 4.0630 4.0630 -0.0000 + 1 C 5.8241 6.0000 0.1759 3.9020 3.9020 -0.0000 + 2 C 6.0549 6.0000 -0.0549 4.1833 4.1833 -0.0000 + 3 C 6.0092 6.0000 -0.0092 4.2595 4.2595 0.0000 + 4 C 5.9831 6.0000 0.0169 4.1427 4.1427 0.0000 + 5 C 5.9678 6.0000 0.0322 4.1607 4.1607 0.0000 + 6 C 5.9520 6.0000 0.0480 4.2067 4.2067 0.0000 + 7 C 6.1447 6.0000 -0.1447 4.2770 4.2770 -0.0000 + 8 C 5.8650 6.0000 0.1350 3.9199 3.9199 0.0000 + 9 C 6.1007 6.0000 -0.1007 4.0308 4.0308 -0.0000 + 10 H 1.0184 1.0000 -0.0184 0.9790 0.9790 -0.0000 + 11 H 0.9895 1.0000 0.0105 0.9923 0.9923 -0.0000 + 12 H 0.9848 1.0000 0.0152 0.9776 0.9776 -0.0000 + 13 H 1.0062 1.0000 -0.0062 0.9663 0.9663 -0.0000 + 14 H 0.9908 1.0000 0.0092 0.9720 0.9720 0.0000 + 15 H 1.0047 1.0000 -0.0047 0.9745 0.9745 0.0000 + 16 H 0.9988 1.0000 0.0012 0.9698 0.9698 0.0000 + 17 H 0.9982 1.0000 0.0018 0.9776 0.9776 0.0000 + 18 H 0.9989 1.0000 0.0011 0.9757 0.9757 0.0000 + 19 H 0.9960 1.0000 0.0040 0.9684 0.9684 0.0000 + 20 H 0.9980 1.0000 0.0020 0.9754 0.9754 0.0000 + 21 H 0.9997 1.0000 0.0003 0.9804 0.9804 0.0000 + 22 H 1.0078 1.0000 -0.0078 0.9665 0.9665 -0.0000 + 23 H 0.9769 1.0000 0.0231 0.9747 0.9747 -0.0000 + 24 H 0.9990 1.0000 0.0010 0.9899 0.9899 -0.0000 + 25 H 1.0188 1.0000 -0.0188 0.9791 0.9791 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0556 B( 0-C , 9-C ) : 1.9017 B( 0-C , 10-H ) : 0.9621 +B( 1-C , 2-C ) : 1.0644 B( 1-C , 11-H ) : 0.8935 B( 1-C , 12-H ) : 0.8787 +B( 2-C , 3-C ) : 1.1035 B( 2-C , 7-C ) : 1.0636 B( 2-C , 13-H ) : 0.8706 +B( 3-C , 4-C ) : 1.1808 B( 3-C , 6-C ) : 0.1290 B( 3-C , 14-H ) : 0.9240 +B( 3-C , 15-H ) : 0.8818 B( 4-C , 5-C ) : 1.1005 B( 4-C , 16-H ) : 0.9074 +B( 4-C , 17-H ) : 0.9162 B( 5-C , 6-C ) : 1.1571 B( 5-C , 18-H ) : 0.9171 +B( 5-C , 19-H ) : 0.9180 B( 6-C , 7-C ) : 1.1222 B( 6-C , 20-H ) : 0.8930 +B( 6-C , 21-H ) : 0.9180 B( 7-C , 8-C ) : 1.0880 B( 7-C , 22-H ) : 0.8667 +B( 8-C , 9-C ) : 1.0442 B( 8-C , 23-H ) : 0.8943 B( 8-C , 24-H ) : 0.8983 +B( 9-C , 25-H ) : 0.9602 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 3 sec + +Total time .... 3.649 sec +Sum of individual times .... 3.460 sec ( 94.8%) + +SCF preparation .... 0.475 sec ( 13.0%) +Fock matrix formation .... 2.687 sec ( 73.6%) + Startup .... 0.005 sec ( 0.2% of F) + Split-RI-J .... 0.977 sec ( 36.4% of F) + XC integration .... 1.786 sec ( 66.5% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.553 sec ( 31.0% of XC) + Density eval. .... 0.378 sec ( 21.1% of XC) + XC-Functional eval. .... 0.072 sec ( 4.0% of XC) + XC-Potential eval. .... 0.485 sec ( 27.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.057 sec ( 1.6%) +Total Energy calculation .... 0.013 sec ( 0.4%) +Population analysis .... 0.019 sec ( 0.5%) +Orbital Transformation .... 0.021 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.099 sec ( 2.7%) +SOSCF solution .... 0.088 sec ( 2.4%) +Finished LeanSCF after 3.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.028578657 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.860617016306 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000583552 0.000261960 -0.000122215 + 2 C : -0.000264494 0.000552633 -0.000015961 + 3 C : 0.000011416 0.000318280 0.000174737 + 4 C : 0.000355799 0.000415749 -0.000136215 + 5 C : 0.000530100 0.000112181 -0.000004128 + 6 C : 0.000462672 -0.000310057 -0.000064966 + 7 C : 0.000240088 -0.000489121 -0.000203967 + 8 C : -0.000026414 -0.000246122 0.000202607 + 9 C : -0.000379730 -0.000437293 0.000217685 + 10 C : -0.000616859 -0.000145305 -0.000021268 + 11 H : -0.000117746 0.000056525 -0.000052328 + 12 H : -0.000066966 0.000147596 -0.000047572 + 13 H : -0.000077738 0.000146400 0.000034038 + 14 H : 0.000021169 0.000126646 0.000115154 + 15 H : 0.000095635 0.000139035 -0.000014262 + 16 H : 0.000100386 0.000098296 -0.000079000 + 17 H : 0.000129547 0.000034495 -0.000026859 + 18 H : 0.000148534 0.000040582 0.000032708 + 19 H : 0.000126779 -0.000090061 0.000011226 + 20 H : 0.000105000 -0.000080238 -0.000043819 + 21 H : 0.000083331 -0.000120365 -0.000109516 + 22 H : 0.000045033 -0.000166241 -0.000048463 + 23 H : 0.000007431 -0.000095026 0.000103314 + 24 H : -0.000100929 -0.000104209 0.000102329 + 25 H : -0.000095864 -0.000124623 0.000023664 + 26 H : -0.000132627 -0.000041716 -0.000026922 + +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 ... 0.0018692193 +RMS gradient ... 0.0002116474 +MAX gradient ... 0.0006168594 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001745377 -0.020089582 0.006709285 + 2 C : 0.039163859 -0.033191116 0.013127278 + 3 C : -0.050151636 -0.030761752 -0.018627950 + 4 C : -0.006705188 -0.008634817 -0.016275407 + 5 C : -0.024455015 -0.013234272 0.026985911 + 6 C : 0.013287602 0.011528740 0.004168863 + 7 C : -0.004424110 0.010397486 -0.018913145 + 8 C : -0.013558692 0.048353981 -0.017230525 + 9 C : 0.025504248 0.026533933 -0.006947067 + 10 C : 0.009915245 0.020435661 -0.003485782 + 11 H : 0.008870625 -0.006685032 0.005693725 + 12 H : -0.004671189 0.004583372 -0.007846221 + 13 H : -0.001322696 -0.003366388 -0.001134954 + 14 H : 0.011081839 0.006066800 0.005436208 + 15 H : 0.002527956 -0.007156663 0.005389667 + 16 H : -0.001720803 -0.001037619 0.011153927 + 17 H : -0.006398450 -0.005088206 -0.004568994 + 18 H : -0.001329116 -0.001032033 -0.009764227 + 19 H : -0.001052598 0.008274226 0.000236971 + 20 H : -0.007756671 0.000290431 -0.001461669 + 21 H : 0.004220023 0.002127388 0.010990819 + 22 H : 0.000375770 0.002905319 0.007925071 + 23 H : 0.002661626 -0.008794874 0.006543068 + 24 H : -0.001955639 -0.003763353 0.006741607 + 25 H : -0.001602156 -0.006242296 -0.006718472 + 26 H : 0.011240541 0.007580665 0.001872014 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0000962036 0.0002834450 -0.0002119769 + +Norm of the Cartesian gradient ... 0.1272462039 +RMS gradient ... 0.0144077954 +MAX gradient ... 0.0501516362 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.317 sec + +Densities .... 0.006 sec ( 0.5%) +One electron gradient .... 0.067 sec ( 5.1%) +RI-J Coulomb gradient .... 0.287 sec ( 21.8%) +XC gradient .... 0.913 sec ( 69.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.860617016 Eh +Current gradient norm .... 0.127246204 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 .... 0.946484639 +Lowest eigenvalues of augmented Hessian: + -0.033779431 0.013994848 0.016188869 0.016529421 0.023772072 +Length of the computed step .... 0.340997465 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... 0.012796 + iter: 5 x= 0.003854 g= 135.130338 f(x)= 0.547210 + iter: 10 x= -0.058531 g= 0.852581 f(x)= 0.003779 +The output lambda is .... -0.058750 (14 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0250872603 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0654375116 RMS(Int)= 0.5256414744 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0098226373 0.0001000000 NO + MAX gradient 0.0503451068 0.0003000000 NO + RMS step 0.0250872603 0.0020000000 NO + MAX step 0.1015396335 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0537 Max(Angles) 2.14 + Max(Dihed) 2.86 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4788 -0.019154 0.0198 1.4986 + 2. B(C 2,C 1) 1.4685 -0.049988 0.0507 1.5192 + 3. B(C 3,C 2) 1.5304 -0.022335 0.0280 1.5585 + 4. B(C 4,C 3) 1.5069 -0.018171 0.0191 1.5260 + 5. B(C 5,C 4) 1.5077 -0.031982 0.0360 1.5437 + 6. B(C 6,C 5) 1.5264 -0.010417 0.0138 1.5402 + 7. B(C 7,C 2) 1.4790 -0.050345 0.0537 1.5327 + 8. B(C 7,C 6) 1.5371 -0.014886 0.0181 1.5552 + 9. B(C 8,C 7) 1.4933 -0.035600 0.0385 1.5318 + 10. B(C 9,C 8) 1.4744 -0.018535 0.0185 1.4929 + 11. B(C 9,C 0) 1.3154 -0.040274 0.0239 1.3393 + 12. B(H 10,C 0) 1.0852 -0.012466 0.0155 1.1007 + 13. B(H 11,C 1) 1.1288 0.007862 -0.0112 1.1176 + 14. B(H 12,C 1) 1.1120 -0.002690 0.0036 1.1156 + 15. B(H 13,C 2) 1.1311 0.010129 -0.0146 1.1165 + 16. B(H 14,C 3) 1.1022 -0.005203 0.0068 1.1090 + 17. B(H 15,C 3) 1.0926 -0.010154 0.0129 1.1055 + 18. B(H 16,C 4) 1.1090 -0.002763 0.0037 1.1128 + 19. B(H 17,C 4) 1.0944 -0.009515 0.0122 1.1066 + 20. B(H 18,C 5) 1.1035 -0.003878 0.0051 1.1086 + 21. B(H 19,C 5) 1.1039 -0.003135 0.0041 1.1081 + 22. B(H 20,C 6) 1.0918 -0.010106 0.0128 1.1047 + 23. B(H 21,C 6) 1.1041 -0.002398 0.0032 1.1073 + 24. B(H 22,C 7) 1.1311 0.009569 -0.0137 1.1173 + 25. B(H 23,C 8) 1.1300 0.007578 -0.0108 1.1192 + 26. B(H 24,C 8) 1.1276 0.008503 -0.0121 1.1156 + 27. B(H 25,C 9) 1.0842 -0.013483 0.0167 1.1009 + 28. A(C 1,C 0,H 10) 117.17 0.002056 -0.29 116.88 + 29. A(C 9,C 0,H 10) 119.67 0.000891 -0.11 119.55 + 30. A(C 1,C 0,C 9) 123.17 -0.002947 0.41 123.57 + 31. A(H 11,C 1,H 12) 102.92 -0.000070 -0.19 102.73 + 32. A(C 2,C 1,H 12) 110.85 0.000490 0.01 110.86 + 33. A(C 2,C 1,H 11) 114.53 0.006678 -1.50 113.04 + 34. A(C 0,C 1,H 11) 105.60 -0.004167 0.69 106.29 + 35. A(C 0,C 1,C 2) 116.03 -0.002479 0.64 116.66 + 36. A(C 0,C 1,H 12) 105.75 -0.000762 0.39 106.15 + 37. A(C 7,C 2,H 13) 109.54 0.003417 -1.18 108.36 + 38. A(C 1,C 2,H 13) 110.13 0.000578 -0.74 109.38 + 39. A(C 3,C 2,H 13) 101.45 -0.004578 1.33 102.78 + 40. A(C 1,C 2,C 7) 119.56 0.008519 -1.43 118.13 + 41. A(C 1,C 2,C 3) 106.77 -0.008655 1.43 108.20 + 42. A(C 3,C 2,C 7) 107.78 -0.001983 1.23 109.01 + 43. A(H 14,C 3,H 15) 109.06 0.002851 -1.22 107.83 + 44. A(C 4,C 3,H 15) 112.28 0.005516 -1.23 111.04 + 45. A(C 2,C 3,H 14) 108.49 0.000322 0.29 108.78 + 46. A(C 2,C 3,C 4) 112.23 -0.004366 1.08 113.31 + 47. A(C 4,C 3,H 14) 106.63 -0.003408 1.13 107.76 + 48. A(C 2,C 3,H 15) 108.06 -0.000847 -0.06 108.01 + 49. A(C 5,C 4,H 16) 105.96 -0.006881 1.88 107.84 + 50. A(C 3,C 4,H 16) 105.26 -0.002650 1.04 106.30 + 51. A(C 3,C 4,C 5) 113.52 0.005790 -0.62 112.90 + 52. A(H 16,C 4,H 17) 106.35 0.001924 -0.48 105.87 + 53. A(C 5,C 4,H 17) 113.87 0.002789 -0.98 112.89 + 54. A(C 3,C 4,H 17) 111.09 -0.002006 -0.49 110.59 + 55. A(C 4,C 5,C 6) 107.55 -0.010168 2.14 109.69 + 56. A(H 18,C 5,H 19) 109.97 0.005335 -1.38 108.59 + 57. A(C 6,C 5,H 19) 107.55 -0.008414 1.18 108.73 + 58. A(C 4,C 5,H 19) 113.68 0.008110 -0.94 112.74 + 59. A(C 6,C 5,H 18) 109.58 0.007242 -1.35 108.24 + 60. A(C 4,C 5,H 18) 108.43 -0.002234 0.38 108.81 + 61. A(H 20,C 6,H 21) 111.21 0.008737 -1.70 109.51 + 62. A(C 5,C 6,H 21) 109.54 -0.001187 0.49 110.02 + 63. A(C 7,C 6,H 20) 111.26 -0.000323 -0.32 110.94 + 64. A(C 5,C 6,H 20) 110.86 0.004478 -0.57 110.28 + 65. A(C 7,C 6,H 21) 106.11 -0.009256 1.41 107.52 + 66. A(C 5,C 6,C 7) 107.70 -0.003402 0.86 108.56 + 67. A(C 8,C 7,H 22) 104.19 -0.005115 0.65 104.84 + 68. A(C 6,C 7,H 22) 101.62 -0.000385 0.37 101.98 + 69. A(C 2,C 7,H 22) 109.76 0.004950 -1.15 108.61 + 70. A(C 6,C 7,C 8) 110.07 -0.007202 1.42 111.50 + 71. A(C 2,C 7,C 8) 116.94 0.001607 -0.49 116.45 + 72. A(C 2,C 7,C 6) 112.79 0.005358 -0.64 112.14 + 73. A(H 23,C 8,H 24) 103.32 0.002463 -0.39 102.93 + 74. A(C 7,C 8,C 9) 114.14 -0.005307 0.78 114.92 + 75. A(C 9,C 8,H 24) 106.81 -0.004775 0.88 107.69 + 76. A(C 7,C 8,H 24) 109.79 0.002926 -0.14 109.65 + 77. A(C 9,C 8,H 23) 109.71 0.002870 -0.63 109.07 + 78. A(C 7,C 8,H 23) 112.38 0.002254 -0.54 111.84 + 79. A(C 0,C 9,C 8) 123.16 0.000314 -0.04 123.12 + 80. A(C 8,C 9,H 25) 118.43 0.002007 -0.28 118.15 + 81. A(C 0,C 9,H 25) 118.41 -0.002321 0.32 118.73 + 82. D(C 2,C 1,C 0,H 10) -171.46 -0.000671 0.31 -171.15 + 83. D(H 11,C 1,C 0,H 10) -43.44 0.002923 -0.64 -44.07 + 84. D(H 11,C 1,C 0,C 9) 136.56 0.001635 0.13 136.70 + 85. D(C 2,C 1,C 0,C 9) 8.54 -0.001959 1.08 9.62 + 86. D(H 12,C 1,C 0,C 9) -114.78 -0.000373 0.35 -114.43 + 87. D(C 7,C 2,C 1,H 12) 124.66 -0.000381 -0.00 124.66 + 88. D(C 3,C 2,C 1,C 0) 126.58 -0.001989 0.87 127.45 + 89. D(C 3,C 2,C 1,H 11) 3.09 0.000129 0.67 3.76 + 90. D(C 7,C 2,C 1,H 11) -119.44 0.004177 -1.20 -120.64 + 91. D(C 3,C 2,C 1,H 12) -112.81 -0.004428 1.87 -110.94 + 92. D(C 7,C 2,C 1,C 0) 4.05 0.002059 -1.00 3.05 + 93. D(H 14,C 3,C 2,C 1) 67.90 0.000085 -0.52 67.39 + 94. D(C 4,C 3,C 2,C 7) -44.91 -0.002998 1.69 -43.23 + 95. D(C 4,C 3,C 2,C 1) -174.54 -0.006484 1.70 -172.84 + 96. D(C 4,C 3,C 2,H 13) 70.13 -0.001984 1.42 71.56 + 97. D(H 14,C 3,C 2,H 13) -47.42 0.004585 -0.79 -48.21 + 98. D(H 14,C 3,C 2,C 7) -162.47 0.003571 -0.53 -163.00 + 99. D(H 16,C 4,C 3,H 14) -65.62 -0.005138 1.64 -63.98 + 100. D(C 5,C 4,C 3,H 15) -61.68 0.006293 -2.42 -64.09 + 101. D(H 16,C 4,C 3,C 2) 175.72 -0.000926 -0.03 175.70 + 102. D(C 5,C 4,C 3,H 14) 178.95 0.001817 -0.94 178.01 + 103. D(C 5,C 4,C 3,C 2) 60.29 0.006030 -2.61 57.68 + 104. D(H 16,C 4,C 3,H 15) 53.76 -0.000663 0.16 53.92 + 105. D(H 18,C 5,C 4,H 17) 2.84 0.002748 -1.62 1.22 + 106. D(H 18,C 5,C 4,H 16) 119.38 0.002216 -1.54 117.84 + 107. D(H 18,C 5,C 4,C 3) -125.60 -0.002204 0.55 -125.06 + 108. D(C 6,C 5,C 4,H 17) 121.26 0.004526 -1.83 119.43 + 109. D(C 6,C 5,C 4,H 16) -122.20 0.003995 -1.75 -123.95 + 110. D(C 6,C 5,C 4,C 3) -7.18 -0.000426 0.33 -6.85 + 111. D(C 7,C 6,C 5,H 18) 64.86 -0.003396 1.60 66.46 + 112. D(C 7,C 6,C 5,C 4) -52.81 0.001101 0.66 -52.14 + 113. D(H 20,C 6,C 5,H 19) -53.69 0.002307 -0.31 -54.01 + 114. D(H 20,C 6,C 5,H 18) -173.21 -0.003252 1.41 -171.80 + 115. D(H 20,C 6,C 5,C 4) 69.12 0.001246 0.47 69.60 + 116. D(C 7,C 6,C 5,H 19) -175.62 0.002163 -0.12 -175.75 + 117. D(C 8,C 7,C 6,H 20) 80.25 0.003909 -1.83 78.42 + 118. D(C 8,C 7,C 6,C 5) -158.07 0.007023 -2.17 -160.24 + 119. D(C 2,C 7,C 6,H 21) -173.44 -0.001158 -0.50 -173.94 + 120. D(C 2,C 7,C 6,H 20) -52.34 0.003463 -1.86 -54.21 + 121. D(C 2,C 7,C 6,C 5) 69.34 0.006577 -2.21 67.13 + 122. D(C 8,C 7,C 2,H 13) 104.46 0.008912 -2.86 101.60 + 123. D(C 8,C 7,C 2,C 3) -145.96 0.004226 -1.26 -147.22 + 124. D(C 8,C 7,C 2,C 1) -23.93 -0.003053 0.71 -23.23 + 125. D(C 6,C 7,C 2,H 13) -126.40 0.005178 -1.87 -128.27 + 126. D(C 6,C 7,C 2,C 3) -16.83 0.000493 -0.28 -17.10 + 127. D(C 8,C 7,C 6,H 21) -40.84 -0.000711 -0.47 -41.31 + 128. D(C 6,C 7,C 2,C 1) 105.20 -0.006787 1.69 106.90 + 129. D(H 23,C 8,C 7,H 22) 26.60 0.002037 -0.28 26.32 + 130. D(H 23,C 8,C 7,C 6) 134.87 -0.003582 0.99 135.86 + 131. D(H 23,C 8,C 7,C 2) -94.71 -0.001416 1.00 -93.71 + 132. D(C 9,C 8,C 7,H 22) 152.33 0.003491 -0.95 151.38 + 133. D(C 9,C 8,C 7,C 6) -99.40 -0.002128 0.31 -99.08 + 134. D(C 9,C 8,C 7,C 2) 31.02 0.000038 0.33 31.35 + 135. D(H 25,C 9,C 8,H 23) -72.90 0.001268 -0.52 -73.41 + 136. D(H 25,C 9,C 8,C 7) 159.98 0.000017 0.11 160.09 + 137. D(C 0,C 9,C 8,H 24) -141.56 0.003135 -1.32 -142.88 + 138. D(C 0,C 9,C 8,H 23) 107.10 0.001348 -1.02 106.09 + 139. D(C 0,C 9,C 8,C 7) -20.02 0.000097 -0.38 -20.41 + 140. D(H 25,C 9,C 0,H 10) -0.00 0.000903 -0.23 -0.23 + 141. D(H 25,C 9,C 0,C 1) 180.00 0.002222 -1.02 178.98 + 142. D(C 8,C 9,C 0,H 10) 180.00 0.000823 0.27 180.26 + 143. D(C 8,C 9,C 0,C 1) -0.00 0.002142 -0.52 -0.52 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.686 %) +Internal coordinates : 0.000 s ( 0.762 %) +B/P matrices and projection : 0.002 s (32.546 %) +Hessian update/contruction : 0.001 s (10.559 %) +Making the step : 0.003 s (43.654 %) +Converting the step to Cartesian: 0.000 s ( 2.880 %) +Storing new data : 0.000 s ( 0.670 %) +Checking convergence : 0.000 s ( 0.518 %) +Final printing : 0.001 s ( 7.725 %) +Total time : 0.007 s + +Time for energy+gradient : 7.906 s +Time for complete geometry iter : 8.537 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.478383 0.877952 -0.360259 + C -1.246122 1.657133 -0.013863 + C -0.063168 0.863360 0.514163 + C 1.188615 1.229818 -0.338761 + C 2.408256 0.369814 -0.020481 + C 2.145020 -1.139207 -0.212203 + C 0.652446 -1.371585 -0.513637 + C -0.190312 -0.662558 0.584323 + C -1.612810 -1.226965 0.652075 + C -2.645807 -0.415600 -0.057090 + H -3.281180 1.421926 -0.880940 + H -0.995948 2.265955 -0.917064 + H -1.565713 2.431113 0.723348 + H 0.210424 1.239482 1.529220 + H 1.458807 2.286753 -0.139415 + H 0.911668 1.146636 -1.405791 + H 3.200131 0.671929 -0.741507 + H 2.804261 0.613263 0.983726 + H 2.395076 -1.668057 0.729448 + H 2.745957 -1.577213 -1.033676 + H 0.399501 -0.984512 -1.516899 + H 0.420422 -2.453196 -0.465187 + H 0.303405 -1.018593 1.521266 + H -1.943100 -1.397826 1.707655 + H -1.630046 -2.253565 0.215886 + H -3.591402 -0.906256 -0.334848 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.683466 1.659088 -0.680791 + 1 C 6.0000 0 12.011 -2.354829 3.131528 -0.026196 + 2 C 6.0000 0 12.011 -0.119370 1.631514 0.971628 + 3 C 6.0000 0 12.011 2.246157 2.324019 -0.640166 + 4 C 6.0000 0 12.011 4.550944 0.698847 -0.038704 + 5 C 6.0000 0 12.011 4.053501 -2.152789 -0.401006 + 6 C 6.0000 0 12.011 1.232943 -2.591920 -0.970634 + 7 C 6.0000 0 12.011 -0.359637 -1.252053 1.104210 + 8 C 6.0000 0 12.011 -3.047769 -2.318628 1.232243 + 9 C 6.0000 0 12.011 -4.999850 -0.785370 -0.107884 + 10 H 1.0000 0 1.008 -6.200531 2.687050 -1.664735 + 11 H 1.0000 0 1.008 -1.882069 4.282034 -1.732999 + 12 H 1.0000 0 1.008 -2.958769 4.594139 1.366930 + 13 H 1.0000 0 1.008 0.397643 2.342282 2.889807 + 14 H 1.0000 0 1.008 2.756746 4.321336 -0.263457 + 15 H 1.0000 0 1.008 1.722802 2.166829 -2.656559 + 16 H 1.0000 0 1.008 6.047371 1.269762 -1.401245 + 17 H 1.0000 0 1.008 5.299285 1.158899 1.858973 + 18 H 1.0000 0 1.008 4.526038 -3.152171 1.378457 + 19 H 1.0000 0 1.008 5.189107 -2.980501 -1.953364 + 20 H 1.0000 0 1.008 0.754948 -1.860459 -2.866523 + 21 H 1.0000 0 1.008 0.794482 -4.635868 -0.879075 + 22 H 1.0000 0 1.008 0.573352 -1.924862 2.874777 + 23 H 1.0000 0 1.008 -3.671927 -2.641509 3.227000 + 24 H 1.0000 0 1.008 -3.080341 -4.258621 0.407965 + 25 H 1.0000 0 1.008 -6.786766 -1.712576 -0.632771 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.498526933309 0.00000000 0.00000000 + C 2 1 0 1.519298435239 116.67611355 0.00000000 + C 3 2 1 1.558439067653 108.20064378 127.43940323 + C 4 3 2 1.525920209210 113.28619769 187.14629640 + C 5 4 3 1.543759863094 112.87486041 57.67655970 + C 6 5 4 1.540338036419 109.69413865 353.16090775 + C 3 2 1 1.532811852056 118.12740275 3.06457721 + C 8 3 2 1.531877123224 116.47671393 336.75739128 + C 1 2 3 1.339110693379 123.55601562 9.61754966 + H 1 2 3 1.100680615136 116.88117182 188.84664306 + H 2 1 3 1.117596956869 106.29110427 127.08095819 + H 2 1 3 1.115644843995 106.13556875 235.94953418 + H 3 2 1 1.116539591159 109.31417633 238.68252475 + H 4 3 2 1.108987769829 108.74918911 67.36803222 + H 4 3 2 1.105518446126 108.01869601 310.59260449 + H 5 4 3 1.112752073558 106.29755486 175.68991875 + H 5 4 3 1.106580055380 110.56855245 290.15883339 + H 6 5 4 1.108565679742 108.80615446 234.93819688 + H 6 5 4 1.108057433237 112.70529764 114.43452007 + H 7 6 5 1.104689965814 110.28791893 69.62070828 + H 7 6 5 1.107277789155 109.98952414 190.51280813 + H 8 3 2 1.117309488323 108.59949607 218.77645693 + H 9 8 3 1.119166753981 111.83987785 266.28908107 + H 9 8 3 1.115556371723 109.64040063 152.77620519 + H 10 1 2 1.100928834585 118.73629147 178.97746183 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.831805508260 0.00000000 0.00000000 + C 2 1 0 2.871057958297 116.67611355 0.00000000 + C 3 2 1 2.945023034267 108.20064378 127.43940323 + C 4 3 2 2.883571297623 113.28619769 187.14629640 + C 5 4 3 2.917283357788 112.87486041 57.67655970 + C 6 5 4 2.910817042493 109.69413865 353.16090775 + C 3 2 1 2.896594615215 118.12740275 3.06457721 + C 8 3 2 2.894828233712 116.47671393 336.75739128 + C 1 2 3 2.530552473491 123.55601562 9.61754966 + H 1 2 3 2.079984923523 116.88117182 188.84664306 + H 2 1 3 2.111952176585 106.29110427 127.08095819 + H 2 1 3 2.108263217872 106.13556875 235.94953418 + H 3 2 1 2.109954044971 109.31417633 238.68252475 + H 4 3 2 2.095683170844 108.74918911 67.36803222 + H 4 3 2 2.089127099175 108.01869601 310.59260449 + H 5 4 3 2.102796673977 106.29755486 175.68991875 + H 5 4 3 2.091133249928 110.56855245 290.15883339 + H 6 5 4 2.094885536177 108.80615446 234.93819688 + H 6 5 4 2.093925089474 112.70529764 114.43452007 + H 7 6 5 2.087561498279 110.28791893 69.62070828 + H 7 6 5 2.092451775678 109.98952414 190.51280813 + H 8 3 2 2.111408939762 108.59949607 218.77645693 + H 9 8 3 2.114918663215 111.83987785 266.28908107 + H 9 8 3 2.108096029507 109.64040063 152.77620519 + H 10 1 2 2.080453990302 118.73629147 178.97746183 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5531 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13883 + la=0 lb=0: 1861 shell pairs + la=1 lb=0: 2083 shell pairs + la=1 lb=1: 616 shell pairs + la=2 lb=0: 582 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 52 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.69 + MB left = 4085.31 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 554.755261278471 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.036e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110319 +Total number of batches ... 1735 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4243 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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: 13.7 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 -389.8493614983846101 0.00e+00 2.49e-03 2.46e-02 1.24e-02 0.700 0.2 + 2 -389.8504420168791285 -1.08e-03 2.11e-03 2.09e-02 8.53e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8512198958253521 -7.78e-04 1.57e-03 1.52e-02 5.55e-03 0.700 0.2 + 4 -389.8517576609425532 -5.38e-04 3.71e-03 3.59e-02 4.31e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8530239618153246 -1.27e-03 1.18e-04 7.29e-04 8.41e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8530271044745632 -3.14e-06 9.44e-05 7.06e-04 1.00e-04 0.2 + 7 -389.8530257679186661 1.34e-06 6.19e-05 4.04e-04 1.84e-04 0.2 + 8 -389.8530278791200772 -2.11e-06 1.01e-05 1.30e-04 2.12e-05 0.2 + 9 -389.8530278507681714 2.84e-08 6.44e-06 9.72e-05 5.52e-05 0.2 + 10 -389.8530278868051937 -3.60e-08 4.01e-06 4.33e-05 1.11e-05 0.2 + 11 -389.8530278923282140 -5.52e-09 2.71e-06 2.75e-05 1.65e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.85302789208367 Eh -10608.44021 eV + +Components: +Nuclear Repulsion : 554.75526127847149 Eh 15095.65811 eV +Electronic Energy : -944.60828917055517 Eh -25704.09832 eV +One Electron Energy: -1625.20126353766932 Eh -44223.97468 eV +Two Electron Energy: 680.59297436711415 Eh 18519.87636 eV + +Virial components: +Potential Energy : -775.02601204679763 Eh -21089.52996 eV +Kinetic Energy : 385.17298415471396 Eh 10481.08975 eV +Virial Ratio : 2.01215049842512 + +DFT components: +N(Alpha) : 38.000021407548 electrons +N(Beta) : 38.000021407548 electrons +N(Total) : 76.000042815096 electrons +E(X) : -57.107809536267 Eh +E(C) : -2.520152828506 Eh +E(XC) : -59.627962364772 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.5230e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7533e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.7113e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.4111e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6526e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.2027e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.027844349 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.880872241374 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000568064 0.000259175 -0.000128875 + 2 C : -0.000262382 0.000548274 -0.000015966 + 3 C : 0.000017626 0.000326164 0.000174540 + 4 C : 0.000351088 0.000419781 -0.000129592 + 5 C : 0.000520928 0.000118121 -0.000006909 + 6 C : 0.000445290 -0.000307746 -0.000067576 + 7 C : 0.000234695 -0.000496846 -0.000203991 + 8 C : -0.000031833 -0.000261667 0.000208042 + 9 C : -0.000368239 -0.000427528 0.000219303 + 10 C : -0.000603351 -0.000145420 -0.000024030 + 11 H : -0.000110666 0.000054017 -0.000051624 + 12 H : -0.000065597 0.000142403 -0.000047516 + 13 H : -0.000074719 0.000142894 0.000031626 + 14 H : 0.000019406 0.000125672 0.000118173 + 15 H : 0.000093131 0.000132903 -0.000013650 + 16 H : 0.000098229 0.000100765 -0.000078380 + 17 H : 0.000124447 0.000036682 -0.000025186 + 18 H : 0.000146218 0.000041216 0.000031032 + 19 H : 0.000121009 -0.000089368 0.000009797 + 20 H : 0.000100473 -0.000078581 -0.000043030 + 21 H : 0.000078946 -0.000123569 -0.000111764 + 22 H : 0.000043437 -0.000158704 -0.000049442 + 23 H : 0.000004226 -0.000096275 0.000106749 + 24 H : -0.000097299 -0.000101302 0.000099854 + 25 H : -0.000091697 -0.000120523 0.000024575 + 26 H : -0.000125304 -0.000040538 -0.000026160 + +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 ... 0.0018474766 +RMS gradient ... 0.0002091855 +MAX gradient ... 0.0006033507 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001531690 -0.002337307 0.001144752 + 2 C : 0.020764514 -0.010803402 0.004013888 + 3 C : -0.027538034 -0.013178531 -0.001657256 + 4 C : 0.002287696 -0.000637824 -0.011704227 + 5 C : -0.010039935 -0.003136933 0.017083327 + 6 C : 0.011188285 0.000519739 0.000025156 + 7 C : -0.001553768 -0.002675385 -0.012388720 + 8 C : -0.004291130 0.023549534 -0.002945323 + 9 C : 0.009764484 0.007096898 0.000227335 + 10 C : 0.004368339 0.002402393 0.000988626 + 11 H : 0.001211461 -0.001298899 0.000619762 + 12 H : -0.004848159 0.002153865 -0.002265105 + 13 H : -0.002348270 -0.000095943 -0.000851118 + 14 H : 0.007130262 0.002796341 0.000440123 + 15 H : 0.002756937 -0.002230968 0.003487480 + 16 H : -0.002020287 -0.000715658 0.003403201 + 17 H : -0.002292353 -0.001552321 -0.004132420 + 18 H : 0.001331650 0.001300779 -0.002954729 + 19 H : -0.001595175 0.003926656 0.001414671 + 20 H : -0.003650286 -0.000863605 -0.001679601 + 21 H : 0.002685136 0.002797268 0.003579492 + 22 H : -0.000235510 0.001006174 0.004515716 + 23 H : 0.000923318 -0.005403216 0.000697778 + 24 H : -0.001566195 -0.003323545 0.000994006 + 25 H : -0.002183415 -0.001115815 -0.001599571 + 26 H : 0.001282129 0.001819707 -0.000457241 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001118536 0.0001675030 -0.0002787340 + +Norm of the Cartesian gradient ... 0.0584759320 +RMS gradient ... 0.0066210955 +MAX gradient ... 0.0275380344 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.594 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.080 sec ( 5.0%) +RI-J Coulomb gradient .... 0.286 sec ( 18.0%) +XC gradient .... 1.176 sec ( 73.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.880872241 Eh +Current gradient norm .... 0.058475932 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 .... 0.967815426 +Lowest eigenvalues of augmented Hessian: + -0.007140752 0.014135556 0.016191095 0.016564378 0.023724039 +Length of the computed step .... 0.260030040 +The final length of the internal step .... 0.260030040 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0217448043 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0406170984 RMS(Int)= 0.0217572418 +done +Storing new coordinates .... done +The predicted energy change is .... -0.003811789 +Previously predicted energy change .... -0.018262987 +Actually observed energy change .... -0.020255225 +Ratio of predicted to observed change .... 1.109086080 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0202552251 0.0000050000 NO + RMS gradient 0.0030858211 0.0001000000 NO + MAX gradient 0.0153223578 0.0003000000 NO + RMS step 0.0217448043 0.0020000000 NO + MAX step 0.0602147250 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0275 Max(Angles) 2.14 + Max(Dihed) 3.45 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) 1.4985 -0.004117 0.0063 1.5048 + 2. B(C 2,C 1) 1.5193 -0.015069 0.0250 1.5443 + 3. B(C 3,C 2) 1.5584 -0.001026 0.0024 1.5609 + 4. B(C 4,C 3) 1.5259 -0.004749 0.0067 1.5326 + 5. B(C 5,C 4) 1.5438 -0.007122 0.0126 1.5563 + 6. B(C 6,C 5) 1.5403 0.000124 0.0012 1.5415 + 7. B(C 7,C 2) 1.5328 -0.015322 0.0275 1.5603 + 8. B(C 7,C 6) 1.5551 0.000426 -0.0020 1.5532 + 9. B(C 8,C 7) 1.5319 -0.008408 0.0148 1.5467 + 10. B(C 9,C 8) 1.4928 -0.004894 0.0074 1.5001 + 11. B(C 9,C 0) 1.3391 -0.008093 0.0074 1.3465 + 12. B(H 10,C 0) 1.1007 -0.001818 0.0035 1.1042 + 13. B(H 11,C 1) 1.1176 0.001919 -0.0043 1.1133 + 14. B(H 12,C 1) 1.1156 0.000042 -0.0002 1.1155 + 15. B(H 13,C 2) 1.1165 0.003088 -0.0071 1.1095 + 16. B(H 14,C 3) 1.1090 -0.000827 0.0017 1.1107 + 17. B(H 15,C 3) 1.1055 -0.002724 0.0055 1.1110 + 18. B(H 16,C 4) 1.1128 0.000624 -0.0015 1.1113 + 19. B(H 17,C 4) 1.1066 -0.001917 0.0038 1.1104 + 20. B(H 18,C 5) 1.1086 -0.001030 0.0021 1.1107 + 21. B(H 19,C 5) 1.1081 -0.000395 0.0008 1.1088 + 22. B(H 20,C 6) 1.1047 -0.002887 0.0058 1.1105 + 23. B(H 21,C 6) 1.1073 -0.000736 0.0015 1.1088 + 24. B(H 22,C 7) 1.1173 0.002715 -0.0062 1.1111 + 25. B(H 23,C 8) 1.1192 0.001907 -0.0043 1.1149 + 26. B(H 24,C 8) 1.1156 0.001687 -0.0037 1.1119 + 27. B(H 25,C 9) 1.1009 -0.001796 0.0034 1.1044 + 28. A(C 1,C 0,H 10) 116.88 0.001285 -0.23 116.65 + 29. A(C 9,C 0,H 10) 119.56 0.000422 -0.02 119.53 + 30. A(C 1,C 0,C 9) 123.56 -0.001703 0.25 123.81 + 31. A(H 11,C 1,H 12) 102.72 -0.001138 0.35 103.08 + 32. A(C 2,C 1,H 12) 110.85 0.001885 -0.43 110.41 + 33. A(C 2,C 1,H 11) 113.03 0.004946 -1.89 111.14 + 34. A(C 0,C 1,H 11) 106.29 -0.003442 0.96 107.25 + 35. A(C 0,C 1,C 2) 116.68 -0.000953 0.41 117.09 + 36. A(C 0,C 1,H 12) 106.14 -0.001790 0.80 106.94 + 37. A(C 7,C 2,H 13) 108.30 0.002566 -1.14 107.17 + 38. A(C 1,C 2,H 13) 109.31 0.000765 -0.87 108.44 + 39. A(C 3,C 2,H 13) 102.80 -0.004242 2.14 104.94 + 40. A(C 1,C 2,C 7) 118.13 0.003811 -1.01 117.12 + 41. A(C 1,C 2,C 3) 108.20 -0.002288 0.35 108.55 + 42. A(C 3,C 2,C 7) 109.01 -0.001774 1.13 110.14 + 43. A(H 14,C 3,H 15) 107.83 0.001475 -1.21 106.62 + 44. A(C 4,C 3,H 15) 111.05 0.003306 -1.22 109.83 + 45. A(C 2,C 3,H 14) 108.75 0.000762 0.04 108.79 + 46. A(C 2,C 3,C 4) 113.29 -0.001668 0.80 114.09 + 47. A(C 4,C 3,H 14) 107.75 -0.002513 1.40 109.15 + 48. A(C 2,C 3,H 15) 108.02 -0.001220 0.15 108.17 + 49. A(C 5,C 4,H 16) 107.83 -0.003309 1.72 109.56 + 50. A(C 3,C 4,H 16) 106.30 -0.002107 1.39 107.69 + 51. A(C 3,C 4,C 5) 112.87 0.002897 -0.68 112.19 + 52. A(H 16,C 4,H 17) 105.88 -0.000073 -0.04 105.84 + 53. A(C 5,C 4,H 17) 112.88 0.003373 -1.42 111.46 + 54. A(C 3,C 4,H 17) 110.57 -0.001414 -0.55 110.02 + 55. A(C 4,C 5,C 6) 109.69 -0.004143 1.60 111.29 + 56. A(H 18,C 5,H 19) 108.59 0.002896 -1.28 107.31 + 57. A(C 6,C 5,H 19) 108.71 -0.004781 1.00 109.71 + 58. A(C 4,C 5,H 19) 112.71 0.004602 -1.03 111.68 + 59. A(C 6,C 5,H 18) 108.23 0.002999 -0.71 107.52 + 60. A(C 4,C 5,H 18) 108.81 -0.001489 0.44 109.25 + 61. A(H 20,C 6,H 21) 109.51 0.005042 -1.73 107.78 + 62. A(C 5,C 6,H 21) 109.99 0.000185 0.13 110.12 + 63. A(C 7,C 6,H 20) 110.94 0.000201 -0.31 110.62 + 64. A(C 5,C 6,H 20) 110.29 0.001103 0.08 110.37 + 65. A(C 7,C 6,H 21) 107.51 -0.005141 1.17 108.68 + 66. A(C 5,C 6,C 7) 108.55 -0.001598 0.76 109.31 + 67. A(C 8,C 7,H 22) 104.82 -0.002806 0.75 105.58 + 68. A(C 6,C 7,H 22) 101.96 -0.001974 1.29 103.26 + 69. A(C 2,C 7,H 22) 108.60 0.003697 -1.32 107.28 + 70. A(C 6,C 7,C 8) 111.50 -0.002524 0.71 112.21 + 71. A(C 2,C 7,C 8) 116.48 0.000229 -0.37 116.11 + 72. A(C 2,C 7,C 6) 112.12 0.002936 -0.78 111.35 + 73. A(H 23,C 8,H 24) 102.93 0.000023 0.34 103.27 + 74. A(C 7,C 8,C 9) 114.92 -0.001920 0.41 115.33 + 75. A(C 9,C 8,H 24) 107.68 -0.003292 1.05 108.73 + 76. A(C 7,C 8,H 24) 109.64 0.002588 -0.41 109.23 + 77. A(C 9,C 8,H 23) 109.08 0.000540 -0.36 108.72 + 78. A(C 7,C 8,H 23) 111.84 0.002083 -0.94 110.90 + 79. A(C 0,C 9,C 8) 123.10 0.000466 -0.19 122.91 + 80. A(C 8,C 9,H 25) 118.16 0.001133 -0.21 117.95 + 81. A(C 0,C 9,H 25) 118.74 -0.001596 0.40 119.13 + 82. D(C 2,C 1,C 0,H 10) -171.15 -0.000570 0.28 -170.87 + 83. D(H 11,C 1,C 0,H 10) -44.07 0.002443 -1.14 -45.21 + 84. D(H 11,C 1,C 0,C 9) 136.70 0.002078 -0.32 136.38 + 85. D(C 2,C 1,C 0,C 9) 9.62 -0.000935 1.10 10.72 + 86. D(H 12,C 1,C 0,C 9) -114.43 -0.001320 0.77 -113.66 + 87. D(C 7,C 2,C 1,H 12) 124.67 -0.000595 0.22 124.89 + 88. D(C 3,C 2,C 1,C 0) 127.44 -0.000520 0.29 127.73 + 89. D(C 3,C 2,C 1,H 11) 3.75 0.000727 0.27 4.02 + 90. D(C 7,C 2,C 1,H 11) -120.62 0.002236 -0.84 -121.46 + 91. D(C 3,C 2,C 1,H 12) -110.95 -0.002104 1.33 -109.63 + 92. D(C 7,C 2,C 1,C 0) 3.06 0.000990 -0.82 2.25 + 93. D(H 14,C 3,C 2,C 1) 67.37 0.000538 -0.37 67.00 + 94. D(C 4,C 3,C 2,C 7) -43.20 -0.001220 1.63 -41.57 + 95. D(C 4,C 3,C 2,C 1) -172.85 -0.003169 1.87 -170.98 + 96. D(C 4,C 3,C 2,H 13) 71.57 -0.001090 1.76 73.33 + 97. D(H 14,C 3,C 2,H 13) -48.21 0.002618 -0.48 -48.69 + 98. D(H 14,C 3,C 2,C 7) -162.98 0.002487 -0.62 -163.59 + 99. D(H 16,C 4,C 3,H 14) -63.96 -0.002659 2.42 -61.55 + 100. D(C 5,C 4,C 3,H 15) -64.09 0.003239 -1.45 -65.54 + 101. D(H 16,C 4,C 3,C 2) 175.69 -0.000851 1.00 176.69 + 102. D(C 5,C 4,C 3,H 14) 178.02 0.001102 -0.16 177.86 + 103. D(C 5,C 4,C 3,C 2) 57.68 0.002909 -1.58 56.10 + 104. D(H 16,C 4,C 3,H 15) 53.92 -0.000521 1.12 55.05 + 105. D(H 18,C 5,C 4,H 17) 1.23 0.002320 -3.45 -2.22 + 106. D(H 18,C 5,C 4,H 16) 117.83 0.002062 -3.18 114.65 + 107. D(H 18,C 5,C 4,C 3) -125.06 -0.000970 -0.79 -125.86 + 108. D(C 6,C 5,C 4,H 17) 119.45 0.002673 -3.16 116.29 + 109. D(C 6,C 5,C 4,H 16) -123.95 0.002415 -2.89 -126.84 + 110. D(C 6,C 5,C 4,C 3) -6.84 -0.000617 -0.50 -7.34 + 111. D(C 7,C 6,C 5,H 18) 66.47 -0.001600 2.02 68.49 + 112. D(C 7,C 6,C 5,C 4) -52.11 0.000796 0.98 -51.13 + 113. D(H 20,C 6,C 5,H 19) -54.03 0.000794 0.81 -53.21 + 114. D(H 20,C 6,C 5,H 18) -171.80 -0.001691 2.17 -169.63 + 115. D(H 20,C 6,C 5,C 4) 69.62 0.000706 1.13 70.75 + 116. D(C 7,C 6,C 5,H 19) -175.76 0.000884 0.66 -175.10 + 117. D(C 8,C 7,C 6,H 20) 78.43 0.002753 -2.31 76.12 + 118. D(C 8,C 7,C 6,C 5) -160.24 0.003205 -1.91 -162.15 + 119. D(C 2,C 7,C 6,H 21) -173.93 -0.001001 -0.19 -174.12 + 120. D(C 2,C 7,C 6,H 20) -54.21 0.002069 -1.75 -55.96 + 121. D(C 2,C 7,C 6,C 5) 67.12 0.002521 -1.35 65.78 + 122. D(C 8,C 7,C 2,H 13) 101.64 0.005068 -3.24 98.40 + 123. D(C 8,C 7,C 2,C 3) -147.22 0.000537 -0.74 -147.95 + 124. D(C 8,C 7,C 2,C 1) -23.24 -0.001205 -0.02 -23.26 + 125. D(C 6,C 7,C 2,H 13) -128.24 0.004500 -3.32 -131.56 + 126. D(C 6,C 7,C 2,C 3) -17.09 -0.000030 -0.82 -17.92 + 127. D(C 8,C 7,C 6,H 21) -41.29 -0.000317 -0.75 -42.05 + 128. D(C 6,C 7,C 2,C 1) 106.88 -0.001772 -0.10 106.78 + 129. D(H 23,C 8,C 7,H 22) 26.32 0.001713 0.69 27.01 + 130. D(H 23,C 8,C 7,C 6) 135.87 -0.003064 2.80 138.67 + 131. D(H 23,C 8,C 7,C 2) -93.71 -0.001057 2.03 -91.68 + 132. D(C 9,C 8,C 7,H 22) 151.38 0.002656 -0.27 151.11 + 133. D(C 9,C 8,C 7,C 6) -99.07 -0.002121 1.84 -97.23 + 134. D(C 9,C 8,C 7,C 2) 31.35 -0.000113 1.07 32.42 + 135. D(H 25,C 9,C 8,H 23) -73.41 0.001538 -1.35 -74.77 + 136. D(H 25,C 9,C 8,C 7) 160.09 -0.000234 -0.10 159.99 + 137. D(C 0,C 9,C 8,H 24) -142.89 0.000550 -1.40 -144.29 + 138. D(C 0,C 9,C 8,H 23) 106.09 0.001891 -2.15 103.94 + 139. D(C 0,C 9,C 8,C 7) -20.40 0.000119 -0.90 -21.30 + 140. D(H 25,C 9,C 0,H 10) -0.23 0.000857 -0.28 -0.52 + 141. D(H 25,C 9,C 0,C 1) 178.98 0.001237 -1.12 177.85 + 142. D(C 8,C 9,C 0,H 10) -179.73 0.000489 0.51 -179.22 + 143. D(C 8,C 9,C 0,C 1) -0.53 0.000870 -0.33 -0.85 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.329 %) +Internal coordinates : 0.000 s ( 0.759 %) +B/P matrices and projection : 0.002 s (46.572 %) +Hessian update/contruction : 0.000 s ( 9.977 %) +Making the step : 0.001 s (27.020 %) +Converting the step to Cartesian: 0.000 s ( 3.480 %) +Storing new data : 0.000 s ( 0.780 %) +Checking convergence : 0.000 s ( 0.928 %) +Final printing : 0.000 s ( 9.133 %) +Total time : 0.005 s + +Time for energy+gradient : 7.381 s +Time for complete geometry iter : 7.966 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.489163 0.870658 -0.381766 + C -1.258496 1.659571 -0.024933 + C -0.048506 0.868318 0.518057 + C 1.211818 1.250319 -0.319673 + C 2.439869 0.379375 -0.033095 + C 2.146511 -1.134964 -0.241776 + C 0.648237 -1.384033 -0.506474 + C -0.191063 -0.683470 0.596558 + C -1.635280 -1.232364 0.669185 + C -2.665550 -0.425846 -0.064427 + H -3.290233 1.415219 -0.911806 + H -0.977698 2.256920 -0.921466 + H -1.573652 2.439044 0.708129 + H 0.170346 1.227185 1.544841 + H 1.464412 2.313162 -0.119381 + H 0.945606 1.184231 -1.396308 + H 3.249476 0.699955 -0.723547 + H 2.816708 0.581937 0.991603 + H 2.419671 -1.691077 0.680076 + H 2.747746 -1.556980 -1.072408 + H 0.365411 -1.006922 -1.511992 + H 0.432629 -2.471363 -0.479536 + H 0.300350 -1.012647 1.537186 + H -1.962275 -1.352499 1.728239 + H -1.651489 -2.272859 0.277617 + H -3.615386 -0.920871 -0.333413 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.703837 1.645305 -0.721432 + 1 C 6.0000 0 12.011 -2.378212 3.136135 -0.047116 + 2 C 6.0000 0 12.011 -0.091662 1.640884 0.978986 + 3 C 6.0000 0 12.011 2.290003 2.362760 -0.604095 + 4 C 6.0000 0 12.011 4.610685 0.716915 -0.062540 + 5 C 6.0000 0 12.011 4.056317 -2.144771 -0.456891 + 6 C 6.0000 0 12.011 1.224991 -2.615443 -0.957098 + 7 C 6.0000 0 12.011 -0.361057 -1.291571 1.127331 + 8 C 6.0000 0 12.011 -3.090232 -2.328831 1.264577 + 9 C 6.0000 0 12.011 -5.037159 -0.804733 -0.121749 + 10 H 1.0000 0 1.008 -6.217640 2.674377 -1.723064 + 11 H 1.0000 0 1.008 -1.847582 4.264961 -1.741318 + 12 H 1.0000 0 1.008 -2.973771 4.609126 1.338169 + 13 H 1.0000 0 1.008 0.321908 2.319043 2.919326 + 14 H 1.0000 0 1.008 2.767338 4.371243 -0.225597 + 15 H 1.0000 0 1.008 1.786937 2.237871 -2.638640 + 16 H 1.0000 0 1.008 6.140619 1.322723 -1.367306 + 17 H 1.0000 0 1.008 5.322808 1.099702 1.873859 + 18 H 1.0000 0 1.008 4.572515 -3.195673 1.285156 + 19 H 1.0000 0 1.008 5.192487 -2.942265 -2.026557 + 20 H 1.0000 0 1.008 0.690527 -1.902806 -2.857251 + 21 H 1.0000 0 1.008 0.817549 -4.670199 -0.906192 + 22 H 1.0000 0 1.008 0.567580 -1.913625 2.904861 + 23 H 1.0000 0 1.008 -3.708162 -2.555852 3.265899 + 24 H 1.0000 0 1.008 -3.120862 -4.295081 0.524620 + 25 H 1.0000 0 1.008 -6.832090 -1.740193 -0.630060 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504744918527 0.00000000 0.00000000 + C 2 1 0 1.544342676480 117.10023050 0.00000000 + C 3 2 1 1.560810891825 108.57524570 127.72549304 + C 4 3 2 1.532573003712 114.05321057 189.01967482 + C 5 4 3 1.556544564153 112.13502240 56.08923798 + C 6 5 4 1.541727543966 111.30577234 352.65928253 + C 7 6 5 1.553027527605 109.29180600 308.90665064 + C 8 7 6 1.546713575319 112.20257186 197.84131048 + C 1 2 3 1.346380224539 123.78753638 10.72312044 + H 1 2 3 1.104175261755 116.65486887 189.13181239 + H 2 1 3 1.113303456242 107.25481618 125.65542649 + H 2 1 3 1.115473211038 106.92568683 235.61660425 + H 3 2 1 1.109489174266 108.31348047 241.19331072 + H 4 3 2 1.110656506357 108.72706493 66.98553046 + H 4 3 2 1.111025986344 108.18439667 311.55532788 + H 5 4 3 1.111286643655 107.67726937 176.67538801 + H 5 4 3 1.110425894556 109.92698674 291.56385040 + H 6 5 4 1.110715446590 109.23745772 234.11466293 + H 6 5 4 1.108841708249 111.62376765 115.58278041 + H 7 6 5 1.110526869792 110.37078822 70.78381966 + H 7 6 5 1.108827478296 110.07289722 189.63957796 + H 8 7 6 1.111137210066 103.21507226 310.99865724 + H 9 8 7 1.114877832838 110.89823179 138.69852919 + H 9 8 7 1.111853523021 109.21883021 25.54580141 + H 10 1 2 1.104351133762 119.13787427 177.84817397 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.843555797426 0.00000000 0.00000000 + C 2 1 0 2.918384715474 117.10023050 0.00000000 + C 3 2 1 2.949505132391 108.57524570 127.72549304 + C 4 3 2 2.896143257256 114.05321057 189.01967482 + C 5 4 3 2.941442941493 112.13502240 56.08923798 + C 6 5 4 2.913442831218 111.30577234 352.65928253 + C 7 6 5 2.934796705614 109.29180600 308.90665064 + C 8 7 6 2.922865064971 112.20257186 197.84131048 + C 1 2 3 2.544289896506 123.78753638 10.72312044 + H 1 2 3 2.086588848568 116.65486887 189.13181239 + H 2 1 3 2.103838636246 107.25481618 125.65542649 + H 2 1 3 2.107938878587 106.92568683 235.61660425 + H 3 2 1 2.096630687914 108.31348047 241.19331072 + H 4 3 2 2.098836625873 108.72706493 66.98553046 + H 4 3 2 2.099534841860 108.18439667 311.55532788 + H 5 4 3 2.100027412793 107.67726937 176.67538801 + H 5 4 3 2.098400832725 109.92698674 291.56385040 + H 6 5 4 2.098948006771 109.23745772 234.11466293 + H 6 5 4 2.095407154460 111.62376765 115.58278041 + H 7 6 5 2.098591648268 110.37078822 70.78381966 + H 7 6 5 2.095380263745 110.07289722 189.63957796 + H 8 7 6 2.099745024233 103.21507226 310.99865724 + H 9 8 7 2.106813776843 110.89823179 138.69852919 + H 9 8 7 2.101098659545 109.21883021 25.54580141 + H 10 1 2 2.086921198495 119.13787427 177.84817397 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5523 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13825 + la=0 lb=0: 1857 shell pairs + la=1 lb=0: 2082 shell pairs + la=1 lb=1: 614 shell pairs + la=2 lb=0: 582 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 51 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.68 + MB left = 4085.32 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 551.155417150643 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.509e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110379 +Total number of batches ... 1739 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4245 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8560374219066489 0.00e+00 1.04e-03 8.41e-03 1.14e-02 0.700 0.2 + 2 -389.8566011564730616 -5.64e-04 8.94e-04 7.21e-03 8.86e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8570231956837233 -4.22e-04 6.67e-04 5.33e-03 6.43e-03 0.700 0.2 + 4 -389.8573188205182305 -2.96e-04 1.59e-03 1.25e-02 4.57e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8580137862439869 -6.95e-04 4.58e-05 3.08e-04 2.80e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8580141214656578 -3.35e-07 4.48e-05 4.38e-04 5.56e-05 0.3 + 7 -389.8580138485231146 2.73e-07 2.75e-05 2.47e-04 9.63e-05 0.2 + 8 -389.8580143177549644 -4.69e-07 4.23e-06 3.46e-05 5.61e-06 0.2 + 9 -389.8580143067804329 1.10e-08 2.34e-06 2.82e-05 1.47e-05 0.2 + 10 -389.8580143169506300 -1.02e-08 1.63e-06 1.57e-05 4.66e-06 0.2 + 11 -389.8580143204721935 -3.52e-09 1.07e-06 1.05e-05 8.32e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.85801431827554 Eh -10608.57590 eV + +Components: +Nuclear Repulsion : 551.15541715064319 Eh 14997.70137 eV +Electronic Energy : -941.01343146891872 Eh -25606.27727 eV +One Electron Energy: -1618.06406824597366 Eh -44029.76173 eV +Two Electron Energy: 677.05063677705493 Eh 18423.48446 eV + +Virial components: +Potential Energy : -774.83180319587154 Eh -21084.24527 eV +Kinetic Energy : 384.97378887759601 Eh 10475.66937 eV +Virial Ratio : 2.01268716359864 + +DFT components: +N(Alpha) : 37.999986835768 electrons +N(Beta) : 37.999986835768 electrons +N(Total) : 75.999973671536 electrons +E(X) : -57.062648440237 Eh +E(C) : -2.515233709179 Eh +E(XC) : -59.577882149415 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.5216e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0548e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0744e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7950e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.3245e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1254e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 3 sec +Finished LeanSCF after 3.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.027608699 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.885623017150 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000564885 0.000257141 -0.000137361 + 2 C : -0.000260285 0.000546821 -0.000019004 + 3 C : 0.000021623 0.000327440 0.000176323 + 4 C : 0.000348918 0.000423953 -0.000122367 + 5 C : 0.000520800 0.000119239 -0.000007882 + 6 C : 0.000440145 -0.000306280 -0.000075102 + 7 C : 0.000231933 -0.000501994 -0.000203713 + 8 C : -0.000034854 -0.000268118 0.000214723 + 9 C : -0.000362755 -0.000420888 0.000224311 + 10 C : -0.000600286 -0.000146024 -0.000027591 + 11 H : -0.000108498 0.000052976 -0.000052807 + 12 H : -0.000064761 0.000141675 -0.000048102 + 13 H : -0.000074071 0.000142614 0.000029972 + 14 H : 0.000017664 0.000124959 0.000121096 + 15 H : 0.000091725 0.000131547 -0.000011952 + 16 H : 0.000098513 0.000102102 -0.000076058 + 17 H : 0.000122780 0.000037573 -0.000024565 + 18 H : 0.000145323 0.000040150 0.000029218 + 19 H : 0.000118072 -0.000089101 0.000007122 + 20 H : 0.000098864 -0.000077297 -0.000044822 + 21 H : 0.000076649 -0.000126238 -0.000112272 + 22 H : 0.000043356 -0.000156746 -0.000049850 + 23 H : 0.000003177 -0.000096460 0.000110049 + 24 H : -0.000096232 -0.000099575 0.000099607 + 25 H : -0.000089773 -0.000119167 0.000027215 + 26 H : -0.000123141 -0.000040304 -0.000026188 + +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 ... 0.0018441391 +RMS gradient ... 0.0002088076 +MAX gradient ... 0.0006002857 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001884415 0.001784008 -0.001177272 + 2 C : 0.010016151 -0.002175665 0.001634563 + 3 C : -0.012102142 -0.003994541 0.002781244 + 4 C : 0.003060185 0.001631466 -0.006120427 + 5 C : -0.001355004 0.000409537 0.006934273 + 6 C : 0.006236998 -0.001581313 -0.000981474 + 7 C : -0.000290756 -0.005064153 -0.005489995 + 8 C : -0.000848780 0.009676067 0.002576801 + 9 C : 0.002691020 0.000252096 0.001338228 + 10 C : 0.000398461 -0.002047457 0.001412717 + 11 H : -0.000334586 -0.000044846 -0.000354625 + 12 H : -0.002779084 0.000645148 0.000043072 + 13 H : -0.001575532 0.000579097 -0.000764499 + 14 H : 0.003175058 0.000434222 -0.001644548 + 15 H : 0.001404759 -0.000598470 0.001824749 + 16 H : -0.001079054 -0.000274823 0.000348958 + 17 H : -0.000967765 -0.000092600 -0.002224979 + 18 H : 0.001229235 0.000956039 -0.000628808 + 19 H : -0.001796048 0.001340919 0.001339633 + 20 H : -0.001280738 -0.000404784 -0.000526074 + 21 H : 0.001594931 0.002046602 0.000443286 + 22 H : -0.000548638 0.000384365 0.002054602 + 23 H : -0.000055108 -0.002179323 -0.001489231 + 24 H : -0.000722591 -0.002383829 -0.001014226 + 25 H : -0.001370571 0.000315779 -0.000026018 + 26 H : -0.000815984 0.000386461 -0.000289950 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001845924 -0.0000155104 -0.0002429109 + +Norm of the Cartesian gradient ... 0.0260444938 +RMS gradient ... 0.0029489582 +MAX gradient ... 0.0121021421 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.362 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.062 sec ( 4.6%) +RI-J Coulomb gradient .... 0.282 sec ( 20.7%) +XC gradient .... 0.977 sec ( 71.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.885623017 Eh +Current gradient norm .... 0.026044494 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 .... 0.961550632 +Lowest eigenvalues of augmented Hessian: + -0.002320679 0.013488687 0.016182836 0.016373996 0.023751016 +Length of the computed step .... 0.285609210 +The final length of the internal step .... 0.285609210 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0238838420 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0495301806 RMS(Int)= 0.0239096739 + Iter 5: RMS(Cart)= 0.0000000076 RMS(Int)= 0.0000000059 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001254992 +Previously predicted energy change .... -0.003811789 +Actually observed energy change .... -0.004750776 +Ratio of predicted to observed change .... 1.246337504 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0047507758 0.0000050000 NO + RMS gradient 0.0011347778 0.0001000000 NO + MAX gradient 0.0042816234 0.0003000000 NO + RMS step 0.0238838420 0.0020000000 NO + MAX step 0.0757995826 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0132 Max(Angles) 1.67 + Max(Dihed) 4.34 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) 1.5047 0.001436 -0.0008 1.5039 + 2. B(C 2,C 1) 1.5443 -0.003132 0.0126 1.5569 + 3. B(C 3,C 2) 1.5608 0.004282 -0.0074 1.5534 + 4. B(C 4,C 3) 1.5326 0.000119 0.0005 1.5330 + 5. B(C 5,C 4) 1.5565 0.000747 0.0022 1.5587 + 6. B(C 6,C 5) 1.5417 0.002251 -0.0027 1.5390 + 7. B(C 7,C 2) 1.5603 -0.002626 0.0132 1.5735 + 8. B(C 7,C 6) 1.5530 0.003286 -0.0070 1.5460 + 9. B(C 8,C 7) 1.5467 0.000777 0.0029 1.5497 + 10. B(C 9,C 8) 1.5000 0.000100 0.0014 1.5014 + 11. B(C 9,C 0) 1.3464 0.001300 0.0007 1.3471 + 12. B(H 10,C 0) 1.1042 0.000391 0.0004 1.1046 + 13. B(H 11,C 1) 1.1133 -0.000389 -0.0002 1.1131 + 14. B(H 12,C 1) 1.1155 0.000346 -0.0007 1.1148 + 15. B(H 13,C 2) 1.1095 -0.000756 0.0001 1.1095 + 16. B(H 14,C 3) 1.1107 0.000076 0.0004 1.1110 + 17. B(H 15,C 3) 1.1110 -0.000061 0.0016 1.1127 + 18. B(H 16,C 4) 1.1113 0.000651 -0.0017 1.1096 + 19. B(H 17,C 4) 1.1104 0.000011 0.0011 1.1116 + 20. B(H 18,C 5) 1.1107 -0.000001 0.0006 1.1113 + 21. B(H 19,C 5) 1.1088 -0.000147 0.0006 1.1095 + 22. B(H 20,C 6) 1.1105 -0.000115 0.0018 1.1124 + 23. B(H 21,C 6) 1.1088 -0.000220 0.0009 1.1097 + 24. B(H 22,C 7) 1.1111 -0.000639 -0.0000 1.1111 + 25. B(H 23,C 8) 1.1149 -0.000493 0.0000 1.1149 + 26. B(H 24,C 8) 1.1119 -0.000267 -0.0005 1.1114 + 27. B(H 25,C 9) 1.1044 0.000600 -0.0000 1.1043 + 28. A(C 1,C 0,H 10) 116.65 0.000673 -0.15 116.51 + 29. A(C 9,C 0,H 10) 119.54 0.000164 0.03 119.56 + 30. A(C 1,C 0,C 9) 123.79 -0.000837 0.11 123.90 + 31. A(H 11,C 1,H 12) 103.03 -0.000895 0.46 103.50 + 32. A(C 2,C 1,H 12) 110.38 0.001498 -0.51 109.88 + 33. A(C 2,C 1,H 11) 111.13 0.002297 -1.38 109.74 + 34. A(C 0,C 1,H 11) 107.25 -0.001855 0.77 108.02 + 35. A(C 0,C 1,C 2) 117.10 0.000059 0.12 117.22 + 36. A(C 0,C 1,H 12) 106.93 -0.001401 0.70 107.63 + 37. A(C 7,C 2,H 13) 107.05 0.001194 -0.80 106.25 + 38. A(C 1,C 2,H 13) 108.31 0.000447 -0.69 107.62 + 39. A(C 3,C 2,H 13) 104.97 -0.002187 1.67 106.64 + 40. A(C 1,C 2,C 7) 117.11 0.001248 -0.62 116.49 + 41. A(C 1,C 2,C 3) 108.58 -0.000330 0.07 108.64 + 42. A(C 3,C 2,C 7) 110.13 -0.000721 0.67 110.80 + 43. A(H 14,C 3,H 15) 106.63 0.000721 -0.90 105.73 + 44. A(C 4,C 3,H 15) 109.84 0.001407 -0.84 109.00 + 45. A(C 2,C 3,H 14) 108.73 0.000505 0.01 108.74 + 46. A(C 2,C 3,C 4) 114.05 -0.000492 0.39 114.45 + 47. A(C 4,C 3,H 14) 109.14 -0.001328 1.11 110.25 + 48. A(C 2,C 3,H 15) 108.18 -0.000724 0.15 108.34 + 49. A(C 5,C 4,H 16) 109.55 -0.000790 0.99 110.54 + 50. A(C 3,C 4,H 16) 107.68 -0.000993 1.03 108.71 + 51. A(C 3,C 4,C 5) 112.14 0.000733 -0.45 111.69 + 52. A(H 16,C 4,H 17) 105.87 -0.000390 0.07 105.95 + 53. A(C 5,C 4,H 17) 111.42 0.001884 -1.07 110.35 + 54. A(C 3,C 4,H 17) 109.93 -0.000618 -0.39 109.54 + 55. A(C 4,C 5,C 6) 111.31 -0.000822 0.94 112.25 + 56. A(H 18,C 5,H 19) 107.33 0.001164 -0.90 106.42 + 57. A(C 6,C 5,H 19) 109.68 -0.001660 0.52 110.20 + 58. A(C 4,C 5,H 19) 111.62 0.001478 -0.66 110.96 + 59. A(C 6,C 5,H 18) 107.49 0.000418 -0.14 107.35 + 60. A(C 4,C 5,H 18) 109.24 -0.000534 0.23 109.47 + 61. A(H 20,C 6,H 21) 107.79 0.002318 -1.29 106.50 + 62. A(C 5,C 6,H 21) 110.07 0.000775 -0.20 109.87 + 63. A(C 7,C 6,H 20) 110.63 0.000532 -0.35 110.28 + 64. A(C 5,C 6,H 20) 110.37 -0.000421 0.41 110.78 + 65. A(C 7,C 6,H 21) 108.66 -0.002573 0.83 109.49 + 66. A(C 5,C 6,C 7) 109.29 -0.000626 0.61 109.91 + 67. A(C 8,C 7,H 22) 105.55 -0.001009 0.57 106.12 + 68. A(C 6,C 7,H 22) 103.22 -0.001619 1.33 104.54 + 69. A(C 2,C 7,H 22) 107.27 0.001799 -0.95 106.31 + 70. A(C 6,C 7,C 8) 112.20 -0.000800 0.37 112.58 + 71. A(C 2,C 7,C 8) 116.14 0.000222 -0.48 115.66 + 72. A(C 2,C 7,C 6) 111.32 0.001183 -0.57 110.75 + 73. A(H 23,C 8,H 24) 103.26 -0.000566 0.52 103.78 + 74. A(C 7,C 8,C 9) 115.31 -0.000488 0.06 115.37 + 75. A(C 9,C 8,H 24) 108.72 -0.001612 0.82 109.54 + 76. A(C 7,C 8,H 24) 109.22 0.001553 -0.37 108.85 + 77. A(C 9,C 8,H 23) 108.73 -0.000092 -0.15 108.58 + 78. A(C 7,C 8,H 23) 110.90 0.001139 -0.78 110.11 + 79. A(C 0,C 9,C 8) 122.89 -0.000050 -0.18 122.71 + 80. A(C 8,C 9,H 25) 117.96 0.000755 -0.15 117.81 + 81. A(C 0,C 9,H 25) 119.14 -0.000699 0.32 119.46 + 82. D(C 2,C 1,C 0,H 10) -170.87 -0.000281 0.45 -170.42 + 83. D(H 11,C 1,C 0,H 10) -45.21 0.001283 -0.67 -45.88 + 84. D(H 11,C 1,C 0,C 9) 136.38 0.001242 -0.09 136.28 + 85. D(C 2,C 1,C 0,C 9) 10.72 -0.000322 1.02 11.74 + 86. D(H 12,C 1,C 0,C 9) -113.66 -0.001201 1.03 -112.63 + 87. D(C 7,C 2,C 1,H 12) 124.90 -0.000336 0.24 125.14 + 88. D(C 3,C 2,C 1,C 0) 127.73 -0.000043 0.11 127.84 + 89. D(C 3,C 2,C 1,H 11) 4.02 0.000470 0.16 4.18 + 90. D(C 7,C 2,C 1,H 11) -121.43 0.000772 -0.34 -121.77 + 91. D(C 3,C 2,C 1,H 12) -109.66 -0.000638 0.74 -108.91 + 92. D(C 7,C 2,C 1,C 0) 2.28 0.000259 -0.39 1.89 + 93. D(H 14,C 3,C 2,C 1) 66.99 0.000286 0.36 67.35 + 94. D(C 4,C 3,C 2,C 7) -41.55 -0.000550 1.78 -39.76 + 95. D(C 4,C 3,C 2,C 1) -170.98 -0.001387 2.04 -168.94 + 96. D(C 4,C 3,C 2,H 13) 73.36 -0.000653 1.99 75.35 + 97. D(H 14,C 3,C 2,H 13) -48.67 0.001019 0.32 -48.35 + 98. D(H 14,C 3,C 2,C 7) -163.58 0.001123 0.11 -163.47 + 99. D(H 16,C 4,C 3,H 14) -61.52 -0.001158 2.68 -58.84 + 100. D(C 5,C 4,C 3,H 15) -65.54 0.000932 0.18 -65.36 + 101. D(H 16,C 4,C 3,C 2) 176.68 -0.000490 1.63 178.31 + 102. D(C 5,C 4,C 3,H 14) 177.90 0.000029 1.07 178.97 + 103. D(C 5,C 4,C 3,C 2) 56.09 0.000698 0.02 56.11 + 104. D(H 16,C 4,C 3,H 15) 55.05 -0.000255 1.79 56.84 + 105. D(H 18,C 5,C 4,H 17) -2.19 0.001431 -4.34 -6.53 + 106. D(H 18,C 5,C 4,H 16) 114.62 0.001587 -4.25 110.37 + 107. D(H 18,C 5,C 4,C 3) -125.89 0.000283 -2.60 -128.49 + 108. D(C 6,C 5,C 4,H 17) 116.35 0.001107 -3.83 112.53 + 109. D(C 6,C 5,C 4,H 16) -126.83 0.001263 -3.73 -130.57 + 110. D(C 6,C 5,C 4,C 3) -7.34 -0.000042 -2.09 -9.43 + 111. D(C 7,C 6,C 5,H 18) 68.49 -0.000660 2.68 71.17 + 112. D(C 7,C 6,C 5,C 4) -51.09 0.000211 1.96 -49.14 + 113. D(H 20,C 6,C 5,H 19) -53.25 0.000057 2.02 -51.22 + 114. D(H 20,C 6,C 5,H 18) -169.63 -0.000677 2.90 -166.73 + 115. D(H 20,C 6,C 5,C 4) 70.78 0.000193 2.17 72.96 + 116. D(C 7,C 6,C 5,H 19) -175.12 0.000075 1.80 -173.32 + 117. D(C 8,C 7,C 6,H 20) 76.12 0.001659 -1.97 74.15 + 118. D(C 8,C 7,C 6,C 5) -162.16 0.001065 -1.28 -163.43 + 119. D(C 2,C 7,C 6,H 21) -174.10 -0.000576 0.14 -173.96 + 120. D(C 2,C 7,C 6,H 20) -55.96 0.000995 -1.12 -57.08 + 121. D(C 2,C 7,C 6,C 5) 65.77 0.000401 -0.43 65.34 + 122. D(C 8,C 7,C 2,H 13) 98.47 0.002244 -3.10 95.37 + 123. D(C 8,C 7,C 2,C 3) -147.95 -0.000044 -1.22 -149.17 + 124. D(C 8,C 7,C 2,C 1) -23.28 -0.000133 -1.03 -24.31 + 125. D(C 6,C 7,C 2,H 13) -131.49 0.002439 -3.57 -135.05 + 126. D(C 6,C 7,C 2,C 3) -17.90 0.000151 -1.69 -19.59 + 127. D(C 8,C 7,C 6,H 21) -42.02 0.000088 -0.71 -42.73 + 128. D(C 6,C 7,C 2,C 1) 106.76 0.000062 -1.50 105.27 + 129. D(H 23,C 8,C 7,H 22) 26.99 0.000891 1.84 28.83 + 130. D(H 23,C 8,C 7,C 6) 138.70 -0.001935 3.82 142.52 + 131. D(H 23,C 8,C 7,C 2) -91.68 -0.000785 2.92 -88.76 + 132. D(C 9,C 8,C 7,H 22) 151.10 0.001331 1.02 152.12 + 133. D(C 9,C 8,C 7,C 6) -97.19 -0.001496 3.00 -94.19 + 134. D(C 9,C 8,C 7,C 2) 32.43 -0.000346 2.10 34.53 + 135. D(H 25,C 9,C 8,H 23) -74.77 0.001210 -2.16 -76.94 + 136. D(H 25,C 9,C 8,C 7) 159.99 0.000129 -1.03 158.96 + 137. D(C 0,C 9,C 8,H 24) -144.29 -0.000009 -1.86 -146.15 + 138. D(C 0,C 9,C 8,H 23) 103.95 0.001504 -2.80 101.16 + 139. D(C 0,C 9,C 8,C 7) -21.29 0.000423 -1.66 -22.95 + 140. D(H 25,C 9,C 0,H 10) -0.52 0.000479 -0.07 -0.59 + 141. D(H 25,C 9,C 0,C 1) 177.85 0.000528 -0.66 177.19 + 142. D(C 8,C 9,C 0,H 10) -179.23 0.000163 0.57 -178.66 + 143. D(C 8,C 9,C 0,C 1) -0.86 0.000212 -0.02 -0.88 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.407 %) +Internal coordinates : 0.000 s ( 0.621 %) +B/P matrices and projection : 0.002 s (44.542 %) +Hessian update/contruction : 0.000 s ( 7.577 %) +Making the step : 0.001 s (30.116 %) +Converting the step to Cartesian: 0.000 s ( 3.703 %) +Storing new data : 0.000 s ( 0.599 %) +Checking convergence : 0.000 s ( 0.835 %) +Final printing : 0.001 s (11.580 %) +Total time : 0.005 s + +Time for energy+gradient : 7.171 s +Time for complete geometry iter : 7.762 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.480138 0.853309 -0.410300 + C -1.261393 1.653986 -0.042377 + C -0.039550 0.872081 0.523124 + C 1.222590 1.261976 -0.294211 + C 2.446945 0.378122 -0.029178 + C 2.134661 -1.127982 -0.281936 + C 0.633143 -1.381340 -0.504863 + C -0.186929 -0.692025 0.609789 + C -1.639136 -1.225773 0.696365 + C -2.659824 -0.438671 -0.073722 + H -3.275110 1.389288 -0.958756 + H -0.951687 2.240230 -0.936430 + H -1.579009 2.437410 0.684286 + H 0.132252 1.224826 1.560982 + H 1.465531 2.326595 -0.089327 + H 0.967798 1.213097 -1.376218 + H 3.278562 0.718129 -0.680375 + H 2.795072 0.530267 1.015446 + H 2.443139 -1.723813 0.603971 + H 2.720416 -1.516122 -1.140516 + H 0.314151 -1.010178 -1.503769 + H 0.429106 -2.472103 -0.493939 + H 0.311564 -1.000519 1.553648 + H -1.963879 -1.282870 1.761420 + H -1.653595 -2.284399 0.358258 + H -3.604682 -0.943520 -0.341881 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.686782 1.612520 -0.775354 + 1 C 6.0000 0 12.011 -2.383688 3.125580 -0.080081 + 2 C 6.0000 0 12.011 -0.074739 1.647995 0.988561 + 3 C 6.0000 0 12.011 2.310360 2.384790 -0.555979 + 4 C 6.0000 0 12.011 4.624057 0.714546 -0.055138 + 5 C 6.0000 0 12.011 4.033925 -2.131577 -0.532782 + 6 C 6.0000 0 12.011 1.196466 -2.610354 -0.954053 + 7 C 6.0000 0 12.011 -0.353245 -1.307738 1.152333 + 8 C 6.0000 0 12.011 -3.097519 -2.316375 1.315938 + 9 C 6.0000 0 12.011 -5.026340 -0.828968 -0.139313 + 10 H 1.0000 0 1.008 -6.189060 2.625373 -1.811785 + 11 H 1.0000 0 1.008 -1.798428 4.233421 -1.769597 + 12 H 1.0000 0 1.008 -2.983894 4.606038 1.293112 + 13 H 1.0000 0 1.008 0.249921 2.314586 2.949829 + 14 H 1.0000 0 1.008 2.769452 4.396627 -0.168804 + 15 H 1.0000 0 1.008 1.828874 2.292421 -2.600675 + 16 H 1.0000 0 1.008 6.195585 1.357067 -1.285723 + 17 H 1.0000 0 1.008 5.281921 1.002059 1.918915 + 18 H 1.0000 0 1.008 4.616863 -3.257535 1.141340 + 19 H 1.0000 0 1.008 5.140840 -2.865055 -2.155262 + 20 H 1.0000 0 1.008 0.593659 -1.908959 -2.841712 + 21 H 1.0000 0 1.008 0.810892 -4.671598 -0.933409 + 22 H 1.0000 0 1.008 0.588771 -1.890707 2.935969 + 23 H 1.0000 0 1.008 -3.711193 -2.424273 3.328601 + 24 H 1.0000 0 1.008 -3.124842 -4.316889 0.677010 + 25 H 1.0000 0 1.008 -6.811862 -1.782995 -0.646061 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503924327303 0.00000000 0.00000000 + C 2 1 0 1.556941433180 117.22251134 0.00000000 + C 3 2 1 1.553400365501 108.69133168 127.84017033 + C 4 3 2 1.533130088120 114.40636664 191.05264238 + C 5 4 3 1.558767715311 111.65413629 56.06842529 + C 6 5 4 1.538975443779 112.21097790 350.54934921 + C 7 6 5 1.546001558939 109.85833520 310.87774552 + C 8 7 6 1.549608808908 112.56997019 196.53904695 + C 1 2 3 1.347139097352 123.88726769 11.73117535 + H 1 2 3 1.104561966407 116.51144881 189.56855902 + H 2 1 3 1.113073092740 108.02214469 124.53790677 + H 2 1 3 1.114752260290 107.62186145 235.64567126 + H 3 2 1 1.109546975579 107.55370021 242.94701960 + H 4 3 2 1.111040131651 108.73199206 67.34358061 + H 4 3 2 1.112674979039 108.33518144 312.86293447 + H 5 4 3 1.109617204127 108.68809981 178.27827775 + H 5 4 3 1.111566341853 109.49113346 293.58858290 + H 6 5 4 1.111307517216 109.46092089 231.49064797 + H 6 5 4 1.109467758731 110.96123779 114.32655626 + H 7 6 5 1.112353188544 110.78983568 72.96860283 + H 7 6 5 1.109736423253 109.86302330 190.37165905 + H 8 7 6 1.111096185765 104.51838321 311.24131922 + H 9 8 7 1.114926031794 110.11895907 142.55427311 + H 9 8 7 1.111402348792 108.86137955 29.41061258 + H 10 1 2 1.104326857066 119.46491939 177.17715039 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842005104745 0.00000000 0.00000000 + C 2 1 0 2.942192915265 117.22251134 0.00000000 + C 3 2 1 2.935501267129 108.69133168 127.84017033 + C 4 3 2 2.897195994222 114.40636664 191.05264238 + C 5 4 3 2.945644088337 111.65413629 56.06842529 + C 6 5 4 2.908242115572 112.21097790 350.54934921 + C 7 6 5 2.921519549009 109.85833520 310.87774552 + C 8 7 6 2.928336263548 112.56997019 196.53904695 + C 1 2 3 2.545723958293 123.88726769 11.73117535 + H 1 2 3 2.087319614455 116.51144881 189.56855902 + H 2 1 3 2.103403312315 108.02214469 124.53790677 + H 2 1 3 2.106576479117 107.62186145 235.64567126 + H 3 2 1 2.096739916565 107.55370021 242.94701960 + H 4 3 2 2.099561572617 108.73199206 67.34358061 + H 4 3 2 2.102650986450 108.33518144 312.86293447 + H 5 4 3 2.096872629287 108.68809981 178.27827775 + H 5 4 3 2.100555965787 109.49113346 293.58858290 + H 6 5 4 2.100066858107 109.46092089 231.49064797 + H 6 5 4 2.096590218418 110.96123779 114.32655626 + H 7 6 5 2.102042890542 110.78983568 72.96860283 + H 7 6 5 2.097097920785 109.86302330 190.37165905 + H 8 7 6 2.099667499541 104.51838321 311.24131922 + H 9 8 7 2.106904859670 110.11895907 142.55427311 + H 9 8 7 2.100246063813 108.86137955 29.41061258 + H 10 1 2 2.086875322189 119.46491939 177.17715039 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5522 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13828 + la=0 lb=0: 1857 shell pairs + la=1 lb=0: 2081 shell pairs + la=1 lb=1: 614 shell pairs + la=2 lb=0: 582 shell pairs + la=2 lb=1: 336 shell pairs + la=2 lb=2: 52 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.68 + MB left = 4085.32 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 550.744574694802 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.741e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110383 +Total number of batches ... 1740 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4246 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8571361591284585 0.00e+00 6.97e-04 4.51e-03 1.57e-02 0.700 0.3 + 2 -389.8578410902618998 -7.05e-04 6.08e-04 4.11e-03 1.22e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8583781069626184 -5.37e-04 4.60e-04 3.11e-03 8.83e-03 0.700 0.2 + 4 -389.8587574619251654 -3.79e-04 1.11e-03 7.47e-03 6.27e-03 0.000 0.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8596467945798167 -8.89e-04 3.71e-05 1.63e-04 9.95e-05 0.3 + *** Restarting incremental Fock matrix formation *** + 6 -389.8596471179930631 -3.23e-07 3.14e-05 2.47e-04 3.05e-05 0.3 + 7 -389.8596471141669326 3.83e-09 1.43e-05 1.39e-04 3.54e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.85964723421364 Eh -10608.62033 eV + +Components: +Nuclear Repulsion : 550.74457469480183 Eh 14986.52178 eV +Electronic Energy : -940.60422192901547 Eh -25595.14211 eV +One Electron Energy: -1617.25257825921608 Eh -44007.67996 eV +Two Electron Energy: 676.64835633020061 Eh 18412.53785 eV + +Virial components: +Potential Energy : -774.79529548757159 Eh -21083.25184 eV +Kinetic Energy : 384.93564825335790 Eh 10474.63151 eV +Virial Ratio : 2.01279174584946 + +DFT components: +N(Alpha) : 37.999995563132 electrons +N(Beta) : 37.999995563132 electrons +N(Total) : 75.999991126263 electrons +E(X) : -57.054261541959 Eh +E(C) : -2.514304250667 Eh +E(XC) : -59.568565792627 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.8261e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3906e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.4319e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.9539e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.5401e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.9752e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.027600839 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.887248073600 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000567597 0.000254604 -0.000147141 + 2 C : -0.000260753 0.000547111 -0.000025218 + 3 C : 0.000023466 0.000327542 0.000179180 + 4 C : 0.000350507 0.000428026 -0.000113326 + 5 C : 0.000523372 0.000117097 -0.000004392 + 6 C : 0.000439911 -0.000306211 -0.000087662 + 7 C : 0.000231274 -0.000505541 -0.000205701 + 8 C : -0.000035303 -0.000268984 0.000221272 + 9 C : -0.000360670 -0.000415253 0.000234466 + 10 C : -0.000600845 -0.000147726 -0.000030052 + 11 H : -0.000108455 0.000052298 -0.000055253 + 12 H : -0.000064871 0.000142669 -0.000049456 + 13 H : -0.000074750 0.000143552 0.000027772 + 14 H : 0.000016663 0.000124705 0.000122663 + 15 H : 0.000091553 0.000132057 -0.000009360 + 16 H : 0.000099825 0.000102944 -0.000072726 + 17 H : 0.000122676 0.000037688 -0.000023350 + 18 H : 0.000145087 0.000038303 0.000028760 + 19 H : 0.000116199 -0.000089125 0.000003232 + 20 H : 0.000098202 -0.000076430 -0.000048426 + 21 H : 0.000075380 -0.000128270 -0.000112908 + 22 H : 0.000043961 -0.000157441 -0.000050622 + 23 H : 0.000003402 -0.000095647 0.000112157 + 24 H : -0.000095866 -0.000097989 0.000101078 + 25 H : -0.000088781 -0.000118878 0.000031685 + 26 H : -0.000123585 -0.000041101 -0.000026671 + +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 ... 0.0018500378 +RMS gradient ... 0.0002094755 +MAX gradient ... 0.0006008447 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001148750 0.001540713 -0.001423375 + 2 C : 0.002556711 0.000667351 0.001044385 + 3 C : -0.002038933 0.000459402 0.001248911 + 4 C : 0.001414620 0.001134994 -0.001754944 + 5 C : 0.002195302 0.001533879 0.000414700 + 6 C : 0.001775490 -0.001320213 -0.000522983 + 7 C : 0.000574237 -0.003468169 -0.001118362 + 8 C : -0.000005403 0.001679486 0.002868458 + 9 C : -0.000528652 -0.001125887 -0.000181070 + 10 C : -0.000837611 -0.001766947 0.001061373 + 11 H : -0.000391564 0.000240898 -0.000300537 + 12 H : -0.000741885 0.000149451 0.000283797 + 13 H : -0.000684905 0.000438271 -0.000515117 + 14 H : 0.000895724 -0.000277190 -0.000806565 + 15 H : 0.000092410 -0.000004577 0.000731124 + 16 H : -0.000240224 0.000088127 -0.000322578 + 17 H : -0.000651603 0.000364970 -0.000893982 + 18 H : 0.000604987 0.000103208 0.000110136 + 19 H : -0.001650527 0.000117825 0.000906357 + 20 H : 0.000125356 -0.000097106 0.000223541 + 21 H : 0.000712960 0.000948915 -0.000419052 + 22 H : -0.000412773 0.000179103 0.000533307 + 23 H : -0.000045737 -0.000309610 -0.000805396 + 24 H : -0.000240701 -0.001559126 -0.000666779 + 25 H : -0.000467890 0.000273215 0.000114628 + 26 H : -0.000860641 0.000009017 0.000190021 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002155762 -0.0001649062 -0.0000704544 + +Norm of the Cartesian gradient ... 0.0092805808 +RMS gradient ... 0.0010508189 +MAX gradient ... 0.0034681687 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.306 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.061 sec ( 4.6%) +RI-J Coulomb gradient .... 0.279 sec ( 21.4%) +XC gradient .... 0.886 sec ( 67.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.887248074 Eh +Current gradient norm .... 0.009280581 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 .... 0.937118476 +Lowest eigenvalues of augmented Hessian: + -0.001355450 0.008424363 0.016037410 0.016206202 0.023666460 +Length of the computed step .... 0.372430398 +The final length of the internal step .... 0.372430398 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0311441945 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0707647424 RMS(Int)= 0.7389512064 + Iter 5: RMS(Cart)= 0.0000000463 RMS(Int)= 0.0000000327 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000771728 +Previously predicted energy change .... -0.001254992 +Actually observed energy change .... -0.001625056 +Ratio of predicted to observed change .... 1.294874368 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0016250564 0.0000050000 NO + RMS gradient 0.0007077429 0.0001000000 NO + MAX gradient 0.0030187943 0.0003000000 NO + RMS step 0.0311441945 0.0020000000 NO + MAX step 0.0953592494 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0086 Max(Angles) 1.16 + Max(Dihed) 5.46 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) 1.5039 0.002110 -0.0029 1.5010 + 2. B(C 2,C 1) 1.5569 0.000970 0.0064 1.5634 + 3. B(C 3,C 2) 1.5534 0.003019 -0.0086 1.5448 + 4. B(C 4,C 3) 1.5331 0.001213 -0.0018 1.5313 + 5. B(C 5,C 4) 1.5588 0.002346 -0.0020 1.5568 + 6. B(C 6,C 5) 1.5390 0.001278 -0.0026 1.5364 + 7. B(C 7,C 2) 1.5734 0.001833 0.0051 1.5786 + 8. B(C 7,C 6) 1.5460 0.002197 -0.0069 1.5391 + 9. B(C 8,C 7) 1.5496 0.002852 -0.0026 1.5470 + 10. B(C 9,C 8) 1.5015 0.001079 -0.0007 1.5008 + 11. B(C 9,C 0) 1.3471 0.002628 -0.0013 1.3459 + 12. B(H 10,C 0) 1.1046 0.000547 -0.0004 1.1042 + 13. B(H 11,C 1) 1.1131 -0.000355 0.0002 1.1132 + 14. B(H 12,C 1) 1.1148 0.000166 -0.0006 1.1142 + 15. B(H 13,C 2) 1.1095 -0.000705 0.0009 1.1104 + 16. B(H 14,C 3) 1.1110 0.000150 0.0001 1.1111 + 17. B(H 15,C 3) 1.1127 0.000368 0.0005 1.1132 + 18. B(H 16,C 4) 1.1096 0.000150 -0.0010 1.1087 + 19. B(H 17,C 4) 1.1116 0.000305 0.0004 1.1119 + 20. B(H 18,C 5) 1.1113 0.000201 0.0000 1.1114 + 21. B(H 19,C 5) 1.1095 -0.000073 0.0006 1.1100 + 22. B(H 20,C 6) 1.1124 0.000487 0.0004 1.1127 + 23. B(H 21,C 6) 1.1097 -0.000094 0.0008 1.1105 + 24. B(H 22,C 7) 1.1111 -0.000618 0.0007 1.1118 + 25. B(H 23,C 8) 1.1149 -0.000484 0.0006 1.1156 + 26. B(H 24,C 8) 1.1114 -0.000291 -0.0001 1.1113 + 27. B(H 25,C 9) 1.1043 0.000686 -0.0008 1.1035 + 28. A(C 1,C 0,H 10) 116.51 0.000100 -0.05 116.46 + 29. A(C 9,C 0,H 10) 119.57 0.000047 0.04 119.61 + 30. A(C 1,C 0,C 9) 123.89 -0.000149 -0.00 123.88 + 31. A(H 11,C 1,H 12) 103.46 -0.000433 0.42 103.88 + 32. A(C 2,C 1,H 12) 109.86 0.000751 -0.47 109.39 + 33. A(C 2,C 1,H 11) 109.75 0.000438 -0.88 108.87 + 34. A(C 0,C 1,H 11) 108.02 -0.000557 0.57 108.59 + 35. A(C 0,C 1,C 2) 117.22 0.000368 -0.08 117.14 + 36. A(C 0,C 1,H 12) 107.62 -0.000700 0.55 108.17 + 37. A(C 7,C 2,H 13) 106.20 0.000164 -0.48 105.72 + 38. A(C 1,C 2,H 13) 107.55 0.000071 -0.44 107.11 + 39. A(C 3,C 2,H 13) 106.65 -0.000470 1.12 107.78 + 40. A(C 1,C 2,C 7) 116.47 -0.000066 -0.43 116.04 + 41. A(C 1,C 2,C 3) 108.69 0.000264 0.09 108.78 + 42. A(C 3,C 2,C 7) 110.77 -0.000013 0.24 111.01 + 43. A(H 14,C 3,H 15) 105.75 0.000233 -0.62 105.14 + 44. A(C 4,C 3,H 15) 109.01 0.000337 -0.55 108.45 + 45. A(C 2,C 3,H 14) 108.73 0.000015 0.13 108.86 + 46. A(C 2,C 3,C 4) 114.41 0.000019 0.03 114.43 + 47. A(C 4,C 3,H 14) 110.24 -0.000286 0.79 111.03 + 48. A(C 2,C 3,H 15) 108.34 -0.000300 0.16 108.49 + 49. A(C 5,C 4,H 16) 110.55 0.000451 0.41 110.97 + 50. A(C 3,C 4,H 16) 108.69 -0.000253 0.69 109.38 + 51. A(C 3,C 4,C 5) 111.65 -0.000211 -0.32 111.33 + 52. A(H 16,C 4,H 17) 105.95 -0.000048 0.03 105.98 + 53. A(C 5,C 4,H 17) 110.33 0.000201 -0.60 109.73 + 54. A(C 3,C 4,H 17) 109.49 -0.000140 -0.21 109.29 + 55. A(C 4,C 5,C 6) 112.21 0.000563 0.46 112.67 + 56. A(H 18,C 5,H 19) 106.43 0.000096 -0.59 105.84 + 57. A(C 6,C 5,H 19) 110.21 0.000234 0.15 110.36 + 58. A(C 4,C 5,H 19) 110.96 -0.000302 -0.34 110.62 + 59. A(C 6,C 5,H 18) 107.34 -0.000684 0.22 107.56 + 60. A(C 4,C 5,H 18) 109.46 0.000055 0.06 109.52 + 61. A(H 20,C 6,H 21) 106.50 0.000543 -0.89 105.62 + 62. A(C 5,C 6,H 21) 109.86 0.000700 -0.32 109.55 + 63. A(C 7,C 6,H 20) 110.28 0.000583 -0.41 109.86 + 64. A(C 5,C 6,H 20) 110.79 -0.000796 0.51 111.30 + 65. A(C 7,C 6,H 21) 109.49 -0.000832 0.59 110.08 + 66. A(C 5,C 6,C 7) 109.86 -0.000179 0.48 110.34 + 67. A(C 8,C 7,H 22) 106.10 -0.000011 0.43 106.53 + 68. A(C 6,C 7,H 22) 104.52 -0.000827 1.16 105.68 + 69. A(C 2,C 7,H 22) 106.31 0.000435 -0.58 105.72 + 70. A(C 6,C 7,C 8) 112.57 -0.000123 0.27 112.84 + 71. A(C 2,C 7,C 8) 115.67 0.000223 -0.63 115.05 + 72. A(C 2,C 7,C 6) 110.72 0.000208 -0.43 110.30 + 73. A(H 23,C 8,H 24) 103.77 -0.000367 0.48 104.25 + 74. A(C 7,C 8,C 9) 115.33 0.000058 -0.26 115.07 + 75. A(C 9,C 8,H 24) 109.54 -0.000475 0.64 110.18 + 76. A(C 7,C 8,H 24) 108.86 0.000597 -0.24 108.62 + 77. A(C 9,C 8,H 23) 108.59 -0.000214 0.01 108.60 + 78. A(C 7,C 8,H 23) 110.12 0.000348 -0.53 109.58 + 79. A(C 0,C 9,C 8) 122.70 -0.000122 -0.22 122.48 + 80. A(C 8,C 9,H 25) 117.81 0.000259 -0.06 117.75 + 81. A(C 0,C 9,H 25) 119.46 -0.000134 0.27 119.73 + 82. D(C 2,C 1,C 0,H 10) -170.43 -0.000104 0.75 -169.68 + 83. D(H 11,C 1,C 0,H 10) -45.89 0.000292 -0.01 -45.91 + 84. D(H 11,C 1,C 0,C 9) 136.27 0.000348 0.31 136.58 + 85. D(C 2,C 1,C 0,C 9) 11.73 -0.000048 1.07 12.80 + 86. D(H 12,C 1,C 0,C 9) -112.62 -0.000740 1.30 -111.33 + 87. D(C 7,C 2,C 1,H 12) 125.14 -0.000145 0.38 125.52 + 88. D(C 3,C 2,C 1,C 0) 127.84 0.000044 0.17 128.01 + 89. D(C 3,C 2,C 1,H 11) 4.17 0.000144 0.21 4.39 + 90. D(C 7,C 2,C 1,H 11) -121.74 -0.000014 0.14 -121.61 + 91. D(C 3,C 2,C 1,H 12) -108.94 0.000013 0.46 -108.49 + 92. D(C 7,C 2,C 1,C 0) 1.92 -0.000113 0.09 2.01 + 93. D(H 14,C 3,C 2,C 1) 67.34 0.000019 1.25 68.59 + 94. D(C 4,C 3,C 2,C 7) -39.78 -0.000224 2.11 -37.68 + 95. D(C 4,C 3,C 2,C 1) -168.95 -0.000330 2.40 -166.54 + 96. D(C 4,C 3,C 2,H 13) 75.36 -0.000300 2.30 77.67 + 97. D(H 14,C 3,C 2,H 13) -48.35 0.000049 1.15 -47.20 + 98. D(H 14,C 3,C 2,C 7) -163.49 0.000124 0.95 -162.54 + 99. D(H 16,C 4,C 3,H 14) -58.82 -0.000378 3.13 -55.69 + 100. D(C 5,C 4,C 3,H 15) -65.37 -0.000321 1.73 -63.64 + 101. D(H 16,C 4,C 3,C 2) 178.28 -0.000189 2.32 180.60 + 102. D(C 5,C 4,C 3,H 14) 178.97 -0.000635 2.34 181.31 + 103. D(C 5,C 4,C 3,C 2) 56.07 -0.000446 1.53 57.60 + 104. D(H 16,C 4,C 3,H 15) 56.84 -0.000064 2.52 59.36 + 105. D(H 18,C 5,C 4,H 17) -6.51 0.000785 -5.37 -11.88 + 106. D(H 18,C 5,C 4,H 16) 110.36 0.001120 -5.46 104.89 + 107. D(H 18,C 5,C 4,C 3) -128.51 0.000967 -4.50 -133.01 + 108. D(C 6,C 5,C 4,H 17) 112.55 0.000320 -4.76 107.78 + 109. D(C 6,C 5,C 4,H 16) -130.58 0.000656 -4.86 -135.44 + 110. D(C 6,C 5,C 4,C 3) -9.45 0.000503 -3.90 -13.35 + 111. D(C 7,C 6,C 5,H 18) 71.17 -0.000249 3.53 74.71 + 112. D(C 7,C 6,C 5,C 4) -49.12 -0.000207 3.06 -46.06 + 113. D(H 20,C 6,C 5,H 19) -51.23 -0.000311 3.16 -48.07 + 114. D(H 20,C 6,C 5,H 18) -166.73 -0.000165 3.67 -163.06 + 115. D(H 20,C 6,C 5,C 4) 72.97 -0.000123 3.20 76.17 + 116. D(C 7,C 6,C 5,H 19) -173.32 -0.000395 3.03 -170.29 + 117. D(C 8,C 7,C 6,H 20) 74.14 0.000632 -1.27 72.87 + 118. D(C 8,C 7,C 6,C 5) -163.46 -0.000101 -0.58 -164.04 + 119. D(C 2,C 7,C 6,H 21) -173.94 -0.000261 0.72 -173.23 + 120. D(C 2,C 7,C 6,H 20) -57.07 0.000245 -0.25 -57.32 + 121. D(C 2,C 7,C 6,C 5) 65.32 -0.000488 0.45 65.77 + 122. D(C 8,C 7,C 2,H 13) 95.40 0.000628 -3.37 92.03 + 123. D(C 8,C 7,C 2,C 3) -149.17 0.000158 -2.20 -151.37 + 124. D(C 8,C 7,C 2,C 1) -24.30 0.000457 -2.21 -26.51 + 125. D(C 6,C 7,C 2,H 13) -135.02 0.000846 -3.98 -138.99 + 126. D(C 6,C 7,C 2,C 3) -19.59 0.000376 -2.80 -22.39 + 127. D(C 8,C 7,C 6,H 21) -42.73 0.000126 -0.30 -43.03 + 128. D(C 6,C 7,C 2,C 1) 105.28 0.000675 -2.81 102.47 + 129. D(H 23,C 8,C 7,H 22) 28.82 0.000062 3.19 32.01 + 130. D(H 23,C 8,C 7,C 6) 142.55 -0.000991 4.93 147.48 + 131. D(H 23,C 8,C 7,C 2) -88.77 -0.000604 3.99 -84.78 + 132. D(C 9,C 8,C 7,H 22) 152.12 0.000100 2.56 154.68 + 133. D(C 9,C 8,C 7,C 6) -94.15 -0.000953 4.29 -89.85 + 134. D(C 9,C 8,C 7,C 2) 34.53 -0.000565 3.36 37.89 + 135. D(H 25,C 9,C 8,H 23) -76.94 0.000746 -3.02 -79.96 + 136. D(H 25,C 9,C 8,C 7) 158.95 0.000414 -2.12 156.83 + 137. D(C 0,C 9,C 8,H 24) -146.14 0.000077 -2.47 -148.61 + 138. D(C 0,C 9,C 8,H 23) 101.16 0.000866 -3.35 97.81 + 139. D(C 0,C 9,C 8,C 7) -22.94 0.000534 -2.45 -25.40 + 140. D(H 25,C 9,C 0,H 10) -0.60 0.000127 0.10 -0.50 + 141. D(H 25,C 9,C 0,C 1) 177.18 0.000070 -0.23 176.94 + 142. D(C 8,C 9,C 0,H 10) -178.67 -0.000002 0.45 -178.23 + 143. D(C 8,C 9,C 0,C 1) -0.90 -0.000059 0.11 -0.79 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.467 %) +Internal coordinates : 0.000 s ( 0.667 %) +B/P matrices and projection : 0.002 s (43.642 %) +Hessian update/contruction : 0.000 s ( 8.070 %) +Making the step : 0.001 s (30.880 %) +Converting the step to Cartesian: 0.000 s ( 3.779 %) +Storing new data : 0.000 s ( 0.600 %) +Checking convergence : 0.000 s ( 0.845 %) +Final printing : 0.000 s (11.027 %) +Total time : 0.004 s + +Time for energy+gradient : 6.571 s +Time for complete geometry iter : 7.156 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.461530 0.824677 -0.445956 + C -1.261331 1.643581 -0.068463 + C -0.035891 0.878387 0.528972 + C 1.231862 1.270567 -0.261646 + C 2.440998 0.366029 -0.005847 + C 2.114915 -1.120083 -0.335384 + C 0.609091 -1.367237 -0.512121 + C -0.178835 -0.690565 0.623910 + C -1.631390 -1.209557 0.739536 + C -2.639801 -0.458286 -0.079718 + H -3.247455 1.341190 -1.024550 + H -0.927407 2.216928 -0.962380 + H -1.589623 2.432068 0.647016 + H 0.092617 1.233151 1.573345 + H 1.476157 2.333025 -0.046802 + H 0.993192 1.240799 -1.348571 + H 3.302652 0.725892 -0.603484 + H 2.748692 0.455721 1.058879 + H 2.466834 -1.770747 0.494009 + H 2.669889 -1.452489 -1.237449 + H 0.250678 -0.992583 -1.496648 + H 0.409174 -2.459584 -0.517190 + H 0.337617 -0.983927 1.563783 + H -1.952638 -1.187867 1.807618 + H -1.646007 -2.287990 0.471468 + H -3.572461 -0.981097 -0.352837 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.651618 1.558413 -0.842735 + 1 C 6.0000 0 12.011 -2.383571 3.105918 -0.129376 + 2 C 6.0000 0 12.011 -0.067823 1.659911 0.999612 + 3 C 6.0000 0 12.011 2.327882 2.401024 -0.494439 + 4 C 6.0000 0 12.011 4.612818 0.691694 -0.011050 + 5 C 6.0000 0 12.011 3.996611 -2.116650 -0.633784 + 6 C 6.0000 0 12.011 1.151016 -2.583704 -0.967768 + 7 C 6.0000 0 12.011 -0.337949 -1.304979 1.179019 + 8 C 6.0000 0 12.011 -3.082880 -2.285732 1.397520 + 9 C 6.0000 0 12.011 -4.988501 -0.866034 -0.150645 + 10 H 1.0000 0 1.008 -6.136800 2.534481 -1.936119 + 11 H 1.0000 0 1.008 -1.752544 4.189387 -1.818634 + 12 H 1.0000 0 1.008 -3.003952 4.595943 1.222683 + 13 H 1.0000 0 1.008 0.175021 2.330318 2.973191 + 14 H 1.0000 0 1.008 2.789532 4.408778 -0.088443 + 15 H 1.0000 0 1.008 1.876861 2.344770 -2.548429 + 16 H 1.0000 0 1.008 6.241107 1.371737 -1.140419 + 17 H 1.0000 0 1.008 5.194275 0.861188 2.000992 + 18 H 1.0000 0 1.008 4.661640 -3.346227 0.933541 + 19 H 1.0000 0 1.008 5.045358 -2.744807 -2.338439 + 20 H 1.0000 0 1.008 0.473712 -1.875710 -2.828255 + 21 H 1.0000 0 1.008 0.773226 -4.647940 -0.977348 + 22 H 1.0000 0 1.008 0.638004 -1.859353 2.955121 + 23 H 1.0000 0 1.008 -3.689952 -2.244744 3.415903 + 24 H 1.0000 0 1.008 -3.110502 -4.323675 0.890945 + 25 H 1.0000 0 1.008 -6.750973 -1.854005 -0.666766 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.501193877600 0.00000000 0.00000000 + C 2 1 0 1.563379127145 117.11497150 0.00000000 + C 3 2 1 1.544693764963 108.87186199 127.99900560 + C 4 3 2 1.531545714157 114.36262906 193.46184790 + C 5 4 3 1.556743885602 111.28966712 57.52744032 + C 6 5 4 1.536172849385 112.53639774 346.61937453 + C 7 6 5 1.539246177856 110.25119598 313.94387218 + C 8 7 6 1.546815442643 112.85287993 195.90038415 + C 1 2 3 1.346069466293 123.87571488 12.77272656 + H 1 2 3 1.104189275138 116.46477629 190.29545297 + H 2 1 3 1.113247776031 108.59275238 123.78532800 + H 2 1 3 1.114180318603 108.17681610 235.90019662 + H 3 2 1 1.110444362694 107.08247878 244.26654857 + H 4 3 2 1.111149746895 108.91949394 68.59692678 + H 4 3 2 1.113218125287 108.48108964 314.64214806 + H 5 4 3 1.108655830526 109.38128015 180.55308670 + H 5 4 3 1.111918787320 109.31490926 296.15564819 + H 6 5 4 1.111351877461 109.54828867 226.99033128 + H 6 5 4 1.110049662797 110.68093411 110.66355105 + H 7 6 5 1.112708609201 111.30729574 76.15404595 + H 7 6 5 1.110501732821 109.58788315 192.60690815 + H 8 7 6 1.111820072542 105.67192013 311.93258926 + H 9 8 7 1.115558764808 109.60102764 147.51890835 + H 9 8 7 1.111347345089 108.65727427 34.19791688 + H 10 1 2 1.103531227016 119.74519076 176.94226407 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.836845302583 0.00000000 0.00000000 + C 2 1 0 2.954358393794 117.11497150 0.00000000 + C 3 2 1 2.919048176555 108.87186199 127.99900560 + C 4 3 2 2.894201961338 114.36262906 193.46184790 + C 5 4 3 2.941819604443 111.28966712 57.52744032 + C 6 5 4 2.902945979703 112.53639774 346.61937453 + C 7 6 5 2.908753728833 110.25119598 313.94387218 + C 8 7 6 2.923057566316 112.85287993 195.90038415 + C 1 2 3 2.543702648527 123.87571488 12.77272656 + H 1 2 3 2.086615330024 116.46477629 190.29545297 + H 2 1 3 2.103733415896 108.59275238 123.78532800 + H 2 1 3 2.105495665964 108.17681610 235.90019662 + H 3 2 1 2.098435732449 107.08247878 244.26654857 + H 4 3 2 2.099768715408 108.91949394 68.59692678 + H 4 3 2 2.103677384109 108.48108964 314.64214806 + H 5 4 3 2.095055896469 109.38128015 180.55308670 + H 5 4 3 2.101221991197 109.31490926 296.15564819 + H 6 5 4 2.100150686820 109.54828867 226.99033128 + H 6 5 4 2.097689857738 110.68093411 110.66355105 + H 7 6 5 2.102714538247 111.30729574 76.15404595 + H 7 6 5 2.098544146276 109.58788315 192.60690815 + H 8 7 6 2.101035447301 105.67192013 311.93258926 + H 9 8 7 2.108100551782 109.60102764 147.51890835 + H 9 8 7 2.100142121878 108.65727427 34.19791688 + H 10 1 2 2.085371799290 119.74519076 176.94226407 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5529 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13867 + la=0 lb=0: 1859 shell pairs + la=1 lb=0: 2087 shell pairs + la=1 lb=1: 612 shell pairs + la=2 lb=0: 582 shell pairs + la=2 lb=1: 337 shell pairs + la=2 lb=2: 52 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.69 + MB left = 4085.31 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 551.758185609714 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.899e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110356 +Total number of batches ... 1738 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4244 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8559859879827627 0.00e+00 8.03e-04 5.70e-03 2.12e-02 0.700 0.3 + 2 -389.8572727683877019 -1.29e-03 7.19e-04 5.19e-03 1.64e-02 0.700 0.3 + ***Turning on AO-DIIS*** + 3 -389.8582588207735853 -9.86e-04 5.53e-04 3.92e-03 1.19e-02 0.700 0.2 + 4 -389.8589573945669144 -6.99e-04 1.36e-03 9.41e-03 8.46e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8605928936876808 -1.64e-03 5.10e-05 2.48e-04 1.34e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8605935765364165 -6.83e-07 4.12e-05 2.42e-04 5.29e-05 0.2 + 7 -389.8605936825646268 -1.06e-07 1.78e-05 1.03e-04 2.79e-05 0.2 + 8 -389.8605937498743970 -6.73e-08 1.18e-05 6.56e-05 1.31e-05 0.2 + 9 -389.8605937611672516 -1.13e-08 3.81e-06 5.27e-05 1.45e-05 0.2 + 10 -389.8605937521311944 9.04e-09 3.23e-06 3.71e-05 2.53e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86059375754769 Eh -10608.64609 eV + +Components: +Nuclear Repulsion : 551.75818560971447 Eh 15014.10353 eV +Electronic Energy : -941.61877936726216 Eh -25622.74962 eV +One Electron Energy: -1619.27313440889748 Eh -44062.66209 eV +Two Electron Energy: 677.65435504163531 Eh 18439.91247 eV + +Virial components: +Potential Energy : -774.81651126440102 Eh -21083.82915 eV +Kinetic Energy : 384.95591750685327 Eh 10475.18306 eV +Virial Ratio : 2.01274087766324 + +DFT components: +N(Alpha) : 37.999988888609 electrons +N(Beta) : 37.999988888609 electrons +N(Total) : 75.999977777218 electrons +E(X) : -57.059667056414 Eh +E(C) : -2.514937015606 Eh +E(XC) : -59.574604072020 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.0361e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.7071e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.2294e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3384e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.5342e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.7079e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.027705781 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.888299538820 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000572915 0.000250319 -0.000159046 + 2 C : -0.000264309 0.000547905 -0.000034754 + 3 C : 0.000023876 0.000327947 0.000181959 + 4 C : 0.000354940 0.000431412 -0.000101470 + 5 C : 0.000526571 0.000111692 0.000004666 + 6 C : 0.000441295 -0.000307171 -0.000105628 + 7 C : 0.000231328 -0.000506764 -0.000211206 + 8 C : -0.000033936 -0.000265621 0.000227300 + 9 C : -0.000359453 -0.000408430 0.000250897 + 10 C : -0.000601652 -0.000151498 -0.000030736 + 11 H : -0.000109622 0.000051449 -0.000058948 + 12 H : -0.000065945 0.000144768 -0.000051981 + 13 H : -0.000076280 0.000145185 0.000024451 + 14 H : 0.000016024 0.000125033 0.000123086 + 15 H : 0.000092547 0.000133394 -0.000005795 + 16 H : 0.000101760 0.000103623 -0.000068193 + 17 H : 0.000123503 0.000037221 -0.000020796 + 18 H : 0.000145006 0.000035485 0.000029876 + 19 H : 0.000114544 -0.000089468 -0.000002198 + 20 H : 0.000097884 -0.000075775 -0.000053674 + 21 H : 0.000074019 -0.000129203 -0.000113687 + 22 H : 0.000044936 -0.000159756 -0.000052484 + 23 H : 0.000005076 -0.000093836 0.000112871 + 24 H : -0.000095474 -0.000095827 0.000104201 + 25 H : -0.000088107 -0.000119165 0.000038490 + 26 H : -0.000125616 -0.000042918 -0.000027202 + +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 ... 0.0018597269 +RMS gradient ... 0.0002105726 +MAX gradient ... 0.0006016516 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000026238 0.000294589 -0.000794065 + 2 C : -0.002522212 0.001558709 0.000408073 + 3 C : 0.004509674 0.002886244 -0.000947758 + 4 C : -0.000777237 -0.000436838 0.001401074 + 5 C : 0.002811378 0.001709110 -0.002718271 + 6 C : -0.001299961 -0.000664319 0.000291789 + 7 C : 0.001365753 -0.000585127 0.001352544 + 8 C : 0.000014563 -0.003380951 0.001884573 + 9 C : -0.001922914 -0.000846579 -0.001837591 + 10 C : -0.000617165 -0.000276426 0.000613038 + 11 H : -0.000131950 0.000270443 -0.000009060 + 12 H : 0.000701162 -0.000155100 0.000250682 + 13 H : 0.000053193 0.000120487 -0.000160196 + 14 H : -0.000478802 -0.000482010 -0.000049788 + 15 H : -0.000747917 0.000269843 -0.000045975 + 16 H : 0.000213108 0.000308716 -0.000329920 + 17 H : -0.000617859 0.000469117 -0.000181964 + 18 H : 0.000183488 -0.000578998 0.000201746 + 19 H : -0.001292857 -0.000413842 0.000441539 + 20 H : 0.000844586 -0.000140738 0.000593211 + 21 H : -0.000131689 -0.000001806 -0.000495882 + 22 H : -0.000092907 0.000018316 -0.000386010 + 23 H : -0.000037031 0.000973610 0.000031808 + 24 H : 0.000079658 -0.000887784 -0.000151486 + 25 H : 0.000258185 0.000102948 0.000056590 + 26 H : -0.000390488 -0.000131613 0.000581303 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0003237918 -0.0002099643 0.0003123971 + +Norm of the Cartesian gradient ... 0.0099537953 +RMS gradient ... 0.0011270454 +MAX gradient ... 0.0045096745 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.317 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.057 sec ( 4.3%) +RI-J Coulomb gradient .... 0.263 sec ( 20.0%) +XC gradient .... 0.945 sec ( 71.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.888299539 Eh +Current gradient norm .... 0.009953795 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 .... 0.876131648 +Lowest eigenvalues of augmented Hessian: + -0.001454801 0.004073102 0.016000617 0.016256945 0.023582369 +Length of the computed step .... 0.550227720 +The final length of the internal step .... 0.550227720 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0460123534 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1086161968 RMS(Int)= 0.0457462204 + Iter 5: RMS(Cart)= 0.0000005278 RMS(Int)= 0.0000003465 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000947622 +Previously predicted energy change .... -0.000771728 +Actually observed energy change .... -0.001051465 +Ratio of predicted to observed change .... 1.362480999 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0010514652 0.0000050000 NO + RMS gradient 0.0005920374 0.0001000000 NO + MAX gradient 0.0030468243 0.0003000000 NO + RMS step 0.0460123534 0.0020000000 NO + MAX step 0.1350057910 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0069 Max(Angles) 1.08 + Max(Dihed) 7.74 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) 1.5012 0.000988 -0.0029 1.4983 + 2. B(C 2,C 1) 1.5634 0.002104 0.0033 1.5667 + 3. B(C 3,C 2) 1.5447 -0.000224 -0.0069 1.5378 + 4. B(C 4,C 3) 1.5315 0.000948 -0.0027 1.5288 + 5. B(C 5,C 4) 1.5567 0.001757 -0.0041 1.5526 + 6. B(C 6,C 5) 1.5362 -0.000430 -0.0011 1.5351 + 7. B(C 7,C 2) 1.5783 0.003047 -0.0006 1.5777 + 8. B(C 7,C 6) 1.5392 0.000206 -0.0058 1.5334 + 9. B(C 8,C 7) 1.5468 0.002113 -0.0060 1.5408 + 10. B(C 9,C 8) 1.5008 0.000476 -0.0009 1.5000 + 11. B(C 9,C 0) 1.3461 0.001530 -0.0017 1.3444 + 12. B(H 10,C 0) 1.1042 0.000225 -0.0006 1.1036 + 13. B(H 11,C 1) 1.1132 -0.000068 0.0001 1.1134 + 14. B(H 12,C 1) 1.1142 -0.000035 -0.0004 1.1138 + 15. B(H 13,C 2) 1.1104 -0.000258 0.0011 1.1116 + 16. B(H 14,C 3) 1.1111 0.000082 0.0000 1.1112 + 17. B(H 15,C 3) 1.1132 0.000272 0.0002 1.1134 + 18. B(H 16,C 4) 1.1087 -0.000229 -0.0003 1.1083 + 19. B(H 17,C 4) 1.1119 0.000194 0.0001 1.1120 + 20. B(H 18,C 5) 1.1114 0.000164 -0.0002 1.1111 + 21. B(H 19,C 5) 1.1100 -0.000018 0.0006 1.1106 + 22. B(H 20,C 6) 1.1127 0.000478 -0.0004 1.1123 + 23. B(H 21,C 6) 1.1105 0.000003 0.0007 1.1112 + 24. B(H 22,C 7) 1.1118 -0.000246 0.0010 1.1128 + 25. B(H 23,C 8) 1.1156 -0.000181 0.0008 1.1164 + 26. B(H 24,C 8) 1.1113 -0.000121 0.0001 1.1114 + 27. B(H 25,C 9) 1.1035 0.000247 -0.0010 1.1026 + 28. A(C 1,C 0,H 10) 116.46 -0.000347 0.06 116.52 + 29. A(C 9,C 0,H 10) 119.61 -0.000009 0.06 119.67 + 30. A(C 1,C 0,C 9) 123.88 0.000354 -0.12 123.75 + 31. A(H 11,C 1,H 12) 103.86 -0.000030 0.38 104.24 + 32. A(C 2,C 1,H 12) 109.39 0.000045 -0.47 108.91 + 33. A(C 2,C 1,H 11) 108.89 -0.000663 -0.50 108.40 + 34. A(C 0,C 1,H 11) 108.59 0.000362 0.47 109.06 + 35. A(C 0,C 1,C 2) 117.11 0.000208 -0.26 116.86 + 36. A(C 0,C 1,H 12) 108.18 0.000056 0.45 108.62 + 37. A(C 7,C 2,H 13) 105.75 -0.000385 -0.24 105.51 + 38. A(C 1,C 2,H 13) 107.08 -0.000251 -0.22 106.86 + 39. A(C 3,C 2,H 13) 107.78 0.000621 0.76 108.54 + 40. A(C 1,C 2,C 7) 116.01 -0.000622 -0.44 115.57 + 41. A(C 1,C 2,C 3) 108.87 0.000392 0.29 109.16 + 42. A(C 3,C 2,C 7) 110.95 0.000292 -0.11 110.84 + 43. A(H 14,C 3,H 15) 105.16 -0.000119 -0.44 104.72 + 44. A(C 4,C 3,H 15) 108.45 -0.000149 -0.43 108.03 + 45. A(C 2,C 3,H 14) 108.92 -0.000387 0.35 109.27 + 46. A(C 2,C 3,C 4) 114.36 0.000325 -0.38 113.99 + 47. A(C 4,C 3,H 14) 111.03 0.000374 0.63 111.66 + 48. A(C 2,C 3,H 15) 108.48 -0.000087 0.22 108.70 + 49. A(C 5,C 4,H 16) 111.01 0.000883 0.06 111.07 + 50. A(C 3,C 4,H 16) 109.38 0.000069 0.59 109.97 + 51. A(C 3,C 4,C 5) 111.29 -0.000445 -0.34 110.95 + 52. A(H 16,C 4,H 17) 105.96 0.000304 -0.08 105.88 + 53. A(C 5,C 4,H 17) 109.73 -0.000955 -0.21 109.52 + 54. A(C 3,C 4,H 17) 109.31 0.000177 -0.05 109.26 + 55. A(C 4,C 5,C 6) 112.54 0.000791 0.07 112.61 + 56. A(H 18,C 5,H 19) 105.83 -0.000571 -0.38 105.45 + 57. A(C 6,C 5,H 19) 110.39 0.001157 -0.11 110.28 + 58. A(C 4,C 5,H 19) 110.68 -0.000957 -0.11 110.57 + 59. A(C 6,C 5,H 18) 107.58 -0.000898 0.56 108.14 + 60. A(C 4,C 5,H 18) 109.55 0.000393 -0.05 109.49 + 61. A(H 20,C 6,H 21) 105.62 -0.000557 -0.63 104.99 + 62. A(C 5,C 6,H 21) 109.59 0.000228 -0.27 109.31 + 63. A(C 7,C 6,H 20) 109.88 0.000357 -0.52 109.37 + 64. A(C 5,C 6,H 20) 111.31 -0.000536 0.52 111.83 + 65. A(C 7,C 6,H 21) 110.10 0.000352 0.52 110.62 + 66. A(C 5,C 6,C 7) 110.25 0.000139 0.33 110.58 + 67. A(C 8,C 7,H 22) 106.53 0.000518 0.36 106.89 + 68. A(C 6,C 7,H 22) 105.67 -0.000052 1.08 106.76 + 69. A(C 2,C 7,H 22) 105.73 -0.000456 -0.29 105.44 + 70. A(C 6,C 7,C 8) 112.85 0.000122 0.34 113.20 + 71. A(C 2,C 7,C 8) 115.03 0.000181 -0.91 114.12 + 72. A(C 2,C 7,C 6) 110.26 -0.000334 -0.40 109.86 + 73. A(H 23,C 8,H 24) 104.24 -0.000078 0.48 104.72 + 74. A(C 7,C 8,C 9) 114.97 0.000200 -0.70 114.27 + 75. A(C 9,C 8,H 24) 110.20 0.000315 0.59 110.78 + 76. A(C 7,C 8,H 24) 108.66 -0.000148 -0.08 108.57 + 77. A(C 9,C 8,H 23) 108.63 -0.000217 0.19 108.82 + 78. A(C 7,C 8,H 23) 109.60 -0.000099 -0.36 109.24 + 79. A(C 0,C 9,C 8) 122.46 0.000094 -0.38 122.08 + 80. A(C 8,C 9,H 25) 117.76 -0.000320 0.10 117.87 + 81. A(C 0,C 9,H 25) 119.75 0.000224 0.26 120.01 + 82. D(C 2,C 1,C 0,H 10) -169.70 -0.000001 1.17 -168.53 + 83. D(H 11,C 1,C 0,H 10) -45.92 -0.000435 0.70 -45.22 + 84. D(H 11,C 1,C 0,C 9) 136.56 -0.000390 0.85 137.41 + 85. D(C 2,C 1,C 0,C 9) 12.77 0.000044 1.32 14.09 + 86. D(H 12,C 1,C 0,C 9) -111.33 -0.000218 1.77 -109.56 + 87. D(C 7,C 2,C 1,H 12) 125.53 -0.000038 0.75 126.28 + 88. D(C 3,C 2,C 1,C 0) 128.00 -0.000064 0.50 128.50 + 89. D(C 3,C 2,C 1,H 11) 4.37 -0.000152 0.48 4.85 + 90. D(C 7,C 2,C 1,H 11) -121.59 -0.000399 0.73 -120.86 + 91. D(C 3,C 2,C 1,H 12) -108.52 0.000208 0.51 -108.01 + 92. D(C 7,C 2,C 1,C 0) 2.04 -0.000311 0.75 2.79 + 93. D(H 14,C 3,C 2,C 1) 68.60 -0.000205 2.55 71.15 + 94. D(C 4,C 3,C 2,C 7) -37.70 -0.000073 2.97 -34.73 + 95. D(C 4,C 3,C 2,C 1) -166.54 0.000220 3.41 -163.13 + 96. D(C 4,C 3,C 2,H 13) 77.64 -0.000021 3.11 80.75 + 97. D(H 14,C 3,C 2,H 13) -47.23 -0.000446 2.26 -44.97 + 98. D(H 14,C 3,C 2,C 7) -162.57 -0.000499 2.12 -160.44 + 99. D(H 16,C 4,C 3,H 14) -55.71 0.000056 4.07 -51.64 + 100. D(C 5,C 4,C 3,H 15) -63.67 -0.000835 3.35 -60.31 + 101. D(H 16,C 4,C 3,C 2) -179.45 0.000026 3.34 -176.11 + 102. D(C 5,C 4,C 3,H 14) -178.73 -0.000811 3.80 -174.93 + 103. D(C 5,C 4,C 3,C 2) 57.53 -0.000840 3.06 60.59 + 104. D(H 16,C 4,C 3,H 15) 59.36 0.000031 3.63 62.98 + 105. D(H 18,C 5,C 4,H 17) -11.88 0.000440 -7.51 -19.40 + 106. D(H 18,C 5,C 4,H 16) 104.90 0.000755 -7.74 97.17 + 107. D(H 18,C 5,C 4,C 3) -133.01 0.001151 -7.15 -140.16 + 108. D(C 6,C 5,C 4,H 17) 107.75 0.000086 -6.79 100.95 + 109. D(C 6,C 5,C 4,H 16) -135.47 0.000401 -7.01 -142.48 + 110. D(C 6,C 5,C 4,C 3) -13.38 0.000797 -6.43 -19.81 + 111. D(C 7,C 6,C 5,H 18) 74.71 -0.000093 5.08 79.79 + 112. D(C 7,C 6,C 5,C 4) -46.06 -0.000467 4.74 -41.31 + 113. D(H 20,C 6,C 5,H 19) -48.05 -0.000483 4.81 -43.24 + 114. D(H 20,C 6,C 5,H 18) -163.08 0.000092 5.02 -158.06 + 115. D(H 20,C 6,C 5,C 4) 76.15 -0.000282 4.68 80.83 + 116. D(C 7,C 6,C 5,H 19) -170.26 -0.000667 4.88 -165.38 + 117. D(C 8,C 7,C 6,H 20) 72.85 -0.000244 -0.52 72.34 + 118. D(C 8,C 7,C 6,C 5) -164.10 -0.000586 0.02 -164.08 + 119. D(C 2,C 7,C 6,H 21) -173.23 -0.000043 1.55 -171.68 + 120. D(C 2,C 7,C 6,H 20) -57.31 -0.000306 0.79 -56.51 + 121. D(C 2,C 7,C 6,C 5) 65.74 -0.000647 1.33 67.07 + 122. D(C 8,C 7,C 2,H 13) 92.02 -0.000189 -4.61 87.41 + 123. D(C 8,C 7,C 2,C 3) -151.39 0.000475 -3.90 -155.29 + 124. D(C 8,C 7,C 2,C 1) -26.49 0.000764 -3.96 -30.45 + 125. D(C 6,C 7,C 2,H 13) -138.99 -0.000165 -5.29 -144.28 + 126. D(C 6,C 7,C 2,C 3) -22.40 0.000499 -4.58 -26.97 + 127. D(C 8,C 7,C 6,H 21) -43.07 0.000018 0.24 -42.83 + 128. D(C 6,C 7,C 2,C 1) 102.50 0.000787 -4.63 97.87 + 129. D(H 23,C 8,C 7,H 22) 32.00 -0.000602 5.22 37.22 + 130. D(H 23,C 8,C 7,C 6) 147.52 -0.000285 6.93 154.45 + 131. D(H 23,C 8,C 7,C 2) -84.79 -0.000487 5.86 -78.92 + 132. D(C 9,C 8,C 7,H 22) 154.67 -0.000822 4.67 159.35 + 133. D(C 9,C 8,C 7,C 6) -89.80 -0.000505 6.38 -83.43 + 134. D(C 9,C 8,C 7,C 2) 37.89 -0.000707 5.31 43.20 + 135. D(H 25,C 9,C 8,H 23) -79.97 0.000339 -4.39 -84.36 + 136. D(H 25,C 9,C 8,C 7) 156.83 0.000496 -3.56 153.27 + 137. D(C 0,C 9,C 8,H 24) -148.57 0.000251 -3.42 -151.99 + 138. D(C 0,C 9,C 8,H 23) 97.81 0.000296 -4.39 93.42 + 139. D(C 0,C 9,C 8,C 7) -25.38 0.000453 -3.56 -28.94 + 140. D(H 25,C 9,C 0,H 10) -0.51 -0.000127 0.24 -0.27 + 141. D(H 25,C 9,C 0,C 1) 176.94 -0.000181 0.09 177.03 + 142. D(C 8,C 9,C 0,H 10) -178.25 -0.000071 0.25 -178.00 + 143. D(C 8,C 9,C 0,C 1) -0.80 -0.000125 0.10 -0.70 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.585 %) +Internal coordinates : 0.000 s ( 0.718 %) +B/P matrices and projection : 0.002 s (42.455 %) +Hessian update/contruction : 0.001 s (11.313 %) +Making the step : 0.002 s (28.876 %) +Converting the step to Cartesian: 0.000 s ( 4.230 %) +Storing new data : 0.000 s ( 0.869 %) +Checking convergence : 0.000 s ( 0.812 %) +Final printing : 0.001 s (10.142 %) +Total time : 0.005 s + +Time for energy+gradient : 6.933 s +Time for complete geometry iter : 7.581 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.433406 0.776307 -0.494117 + C -1.259530 1.625334 -0.110186 + C -0.036555 0.888904 0.535199 + C 1.247159 1.280184 -0.215499 + C 2.424393 0.338506 0.041330 + C 2.083792 -1.106893 -0.412150 + C 0.571449 -1.339825 -0.531892 + C -0.165783 -0.679308 0.639369 + C -1.612582 -1.180206 0.808499 + C -2.606474 -0.491092 -0.078808 + H -3.205402 1.256543 -1.119729 + H -0.903123 2.180292 -1.007162 + H -1.608649 2.422734 0.584637 + H 0.041934 1.252134 1.582815 + H 1.505490 2.334838 0.020381 + H 1.036272 1.278173 -1.308730 + H 3.330999 0.715743 -0.472581 + H 2.667542 0.340399 1.126449 + H 2.489672 -1.833409 0.324105 + H 2.588292 -1.345690 -1.372349 + H 0.167401 -0.948309 -1.491387 + H 0.366724 -2.431698 -0.558469 + H 0.384422 -0.961447 1.564570 + H -1.925948 -1.048913 1.871893 + H -1.630054 -2.279047 0.642677 + H -3.518039 -1.044254 -0.359374 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.598471 1.467008 -0.933746 + 1 C 6.0000 0 12.011 -2.380167 3.071436 -0.208221 + 2 C 6.0000 0 12.011 -0.069079 1.679785 1.011379 + 3 C 6.0000 0 12.011 2.356788 2.419197 -0.407235 + 4 C 6.0000 0 12.011 4.581439 0.639685 0.078103 + 5 C 6.0000 0 12.011 3.937796 -2.091725 -0.778852 + 6 C 6.0000 0 12.011 1.079882 -2.531903 -1.005130 + 7 C 6.0000 0 12.011 -0.313284 -1.283706 1.208232 + 8 C 6.0000 0 12.011 -3.047339 -2.230266 1.527842 + 9 C 6.0000 0 12.011 -4.925522 -0.928030 -0.148926 + 10 H 1.0000 0 1.008 -6.057331 2.374522 -2.115981 + 11 H 1.0000 0 1.008 -1.706655 4.120154 -1.903260 + 12 H 1.0000 0 1.008 -3.039905 4.578303 1.104804 + 13 H 1.0000 0 1.008 0.079245 2.366190 2.991086 + 14 H 1.0000 0 1.008 2.844963 4.412204 0.038514 + 15 H 1.0000 0 1.008 1.958270 2.415397 -2.473141 + 16 H 1.0000 0 1.008 6.294676 1.352558 -0.893048 + 17 H 1.0000 0 1.008 5.040924 0.643262 2.128679 + 18 H 1.0000 0 1.008 4.704799 -3.464641 0.612469 + 19 H 1.0000 0 1.008 4.891163 -2.542985 -2.593363 + 20 H 1.0000 0 1.008 0.316342 -1.792044 -2.818313 + 21 H 1.0000 0 1.008 0.693008 -4.595242 -1.055354 + 22 H 1.0000 0 1.008 0.726453 -1.816872 2.956608 + 23 H 1.0000 0 1.008 -3.639514 -1.982159 3.537366 + 24 H 1.0000 0 1.008 -3.080356 -4.306774 1.214484 + 25 H 1.0000 0 1.008 -6.648129 -1.973355 -0.679119 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.498744389074 0.00000000 0.00000000 + C 2 1 0 1.566690355789 116.78535722 0.00000000 + C 3 2 1 1.537715529094 109.32672024 128.44819797 + C 4 3 2 1.529247978616 113.82704146 196.91841620 + C 5 4 3 1.552686120460 110.81250808 60.50802236 + C 6 5 4 1.534854088241 112.34642993 340.16591287 + C 7 6 5 1.533507744869 110.41053855 318.69466895 + C 8 7 6 1.540367667478 113.28749449 195.78780361 + C 1 2 3 1.344892228721 123.74765337 14.04682459 + H 1 2 3 1.103627423816 116.52514314 191.44748815 + H 2 1 3 1.113359706515 109.06968961 123.32521720 + H 2 1 3 1.113781534560 108.65526808 236.37381004 + H 3 2 1 1.111573337274 106.84353771 245.72439061 + H 4 3 2 1.111156535934 109.38821357 71.18453987 + H 4 3 2 1.113386814815 108.70949294 317.37545052 + H 5 4 3 1.108307495653 110.01378861 183.82871404 + H 5 4 3 1.112028372516 109.33889290 299.66403842 + H 6 5 4 1.111141397911 109.57341140 219.85898190 + H 6 5 4 1.110641573863 110.67139897 103.99173060 + H 7 6 5 1.112281631154 111.82740639 80.79086213 + H 7 6 5 1.111217310955 109.42168233 196.65669832 + H 8 7 6 1.112800471706 106.74514308 313.17202793 + H 9 8 7 1.116352403033 109.26875693 154.51174879 + H 9 8 7 1.111419243744 108.65592469 40.80802741 + H 10 1 2 1.102567580557 120.04021247 177.04872858 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.832216440101 0.00000000 0.00000000 + C 2 1 0 2.960615709097 116.78535722 0.00000000 + C 3 2 1 2.905861221865 109.32672024 128.44819797 + C 4 3 2 2.889859870436 113.82704146 196.91841620 + C 5 4 3 2.934151539610 110.81250808 60.50802236 + C 6 5 4 2.900453882304 112.34642993 340.16591287 + C 7 6 5 2.897909662050 110.41053855 318.69466895 + C 8 7 6 2.910873037080 113.28749449 195.78780361 + C 1 2 3 2.541477991921 123.74765337 14.04682459 + H 1 2 3 2.085553584897 116.52514314 191.44748815 + H 2 1 3 2.103944933857 109.06968961 123.32521720 + H 2 1 3 2.104742073336 108.65526808 236.37381004 + H 3 2 1 2.100569185216 106.84353771 245.72439061 + H 4 3 2 2.099781544832 109.38821357 71.18453987 + H 4 3 2 2.103996161120 108.70949294 317.37545052 + H 5 4 3 2.094397638957 110.01378861 183.82871404 + H 5 4 3 2.101429077204 109.33889290 299.66403842 + H 6 5 4 2.099752938114 109.57341140 219.85898190 + H 6 5 4 2.098808407548 110.67139897 103.99173060 + H 7 6 5 2.101907666673 111.82740639 80.79086213 + H 7 6 5 2.099896392977 109.42168233 196.65669832 + H 8 7 6 2.102888133224 106.74514308 313.17202793 + H 9 8 7 2.109600310677 109.26875693 154.51174879 + H 9 8 7 2.100277990647 108.65592469 40.80802741 + H 10 1 2 2.083550771393 120.04021247 177.04872858 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5542 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13912 + la=0 lb=0: 1859 shell pairs + la=1 lb=0: 2096 shell pairs + la=1 lb=1: 613 shell pairs + la=2 lb=0: 584 shell pairs + la=2 lb=1: 338 shell pairs + la=2 lb=2: 52 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.71 + MB left = 4085.29 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 553.783317302358 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.052e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110334 +Total number of batches ... 1739 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4244 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8510109590436059 0.00e+00 1.20e-03 7.96e-03 3.31e-02 0.700 0.2 + 2 -389.8539608592116110 -2.95e-03 1.09e-03 7.24e-03 2.57e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8562246589034430 -2.26e-03 8.39e-04 5.47e-03 1.86e-02 0.700 0.2 + 4 -389.8578295561612777 -1.60e-03 2.07e-03 1.31e-02 1.32e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8615855644624162 -3.76e-03 7.75e-05 3.61e-04 2.04e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8615871895615328 -1.63e-06 6.12e-05 3.19e-04 8.88e-05 0.2 + 7 -389.8615875108969249 -3.21e-07 2.56e-05 1.40e-04 3.57e-05 0.2 + 8 -389.8615875526013497 -4.17e-08 1.74e-05 8.96e-05 2.66e-05 0.2 + 9 -389.8615876031169591 -5.05e-08 6.24e-06 8.09e-05 2.12e-05 0.2 + 10 -389.8615875898109380 1.33e-08 4.63e-06 5.87e-05 4.35e-05 0.2 + 11 -389.8615876061505787 -1.63e-08 1.62e-06 1.28e-05 1.94e-06 0.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86158761462684 Eh -10608.67313 eV + +Components: +Nuclear Repulsion : 553.78331730235755 Eh 15069.21017 eV +Electronic Energy : -943.64490491698439 Eh -25677.88330 eV +One Electron Energy: -1623.31078312792124 Eh -44172.53210 eV +Two Electron Energy: 679.66587821093685 Eh 18494.64880 eV + +Virial components: +Potential Energy : -774.85576404645235 Eh -21084.89728 eV +Kinetic Energy : 384.99417643182557 Eh 10476.22414 eV +Virial Ratio : 2.01264281768601 + +DFT components: +N(Alpha) : 38.000005974494 electrons +N(Beta) : 38.000005974494 electrons +N(Total) : 76.000011948987 electrons +E(X) : -57.069603222940 Eh +E(C) : -2.516320282765 Eh +E(XC) : -59.585923505705 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.6340e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2802e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6236e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.0377e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9379e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.3537e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.027908465 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.889496079509 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000579692 0.000241896 -0.000175341 + 2 C : -0.000272078 0.000548238 -0.000050078 + 3 C : 0.000023172 0.000328848 0.000184716 + 4 C : 0.000362950 0.000434067 -0.000083998 + 5 C : 0.000529900 0.000100919 0.000021550 + 6 C : 0.000443458 -0.000308413 -0.000131966 + 7 C : 0.000230746 -0.000504504 -0.000221795 + 8 C : -0.000030099 -0.000257516 0.000233415 + 9 C : -0.000358127 -0.000397533 0.000277003 + 10 C : -0.000600576 -0.000158813 -0.000028925 + 11 H : -0.000112140 0.000050035 -0.000064518 + 12 H : -0.000068340 0.000148192 -0.000056556 + 13 H : -0.000078828 0.000147665 0.000018972 + 14 H : 0.000014989 0.000125918 0.000122399 + 15 H : 0.000094987 0.000135557 -0.000000339 + 16 H : 0.000104533 0.000104374 -0.000061617 + 17 H : 0.000125384 0.000035922 -0.000016136 + 18 H : 0.000144608 0.000030772 0.000032553 + 19 H : 0.000112517 -0.000090171 -0.000010366 + 20 H : 0.000097928 -0.000074891 -0.000061383 + 21 H : 0.000070819 -0.000127954 -0.000114051 + 22 H : 0.000046385 -0.000163995 -0.000056296 + 23 H : 0.000008974 -0.000090472 0.000111638 + 24 H : -0.000094668 -0.000092138 0.000109248 + 25 H : -0.000087429 -0.000119814 0.000049208 + 26 H : -0.000129376 -0.000046191 -0.000027339 + +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 ... 0.0018718469 +RMS gradient ... 0.0002119449 +MAX gradient ... 0.0006005757 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001283057 -0.000895127 0.000167134 + 2 C : -0.005976076 0.001726597 -0.000388351 + 3 C : 0.008414925 0.003897555 -0.002699797 + 4 C : -0.002897931 -0.002481658 0.003285022 + 5 C : 0.001514060 0.001471639 -0.003292829 + 6 C : -0.003118866 -0.000169578 0.001124885 + 7 C : 0.002097213 0.002854350 0.002413800 + 8 C : -0.000542623 -0.006664735 0.000166769 + 9 C : -0.002102763 0.000301988 -0.002980353 + 10 C : 0.000378420 0.001208773 -0.000020144 + 11 H : 0.000139590 0.000225477 0.000351055 + 12 H : 0.001696892 -0.000325527 0.000222615 + 13 H : 0.000679564 -0.000223490 0.000313354 + 14 H : -0.001290161 -0.000428248 0.000507209 + 15 H : -0.001123006 0.000471135 -0.000787336 + 16 H : 0.000475882 0.000393073 -0.000115773 + 17 H : -0.000587154 0.000491874 0.000265583 + 18 H : 0.000170695 -0.000864708 -0.000037466 + 19 H : -0.000851259 -0.000555722 -0.000029037 + 20 H : 0.001032848 -0.000590809 0.000656084 + 21 H : -0.000976570 -0.000800125 -0.000190267 + 22 H : 0.000268418 -0.000150978 -0.001028176 + 23 H : 0.000037595 0.001846838 0.000798710 + 24 H : 0.000225829 -0.000369882 0.000348050 + 25 H : 0.000849465 -0.000138877 0.000072032 + 26 H : 0.000201956 -0.000229835 0.000877227 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0004659755 0.0000391736 0.0006962116 + +Norm of the Cartesian gradient ... 0.0169086511 +RMS gradient ... 0.0019145277 +MAX gradient ... 0.0084149254 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.469 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.083 sec ( 5.6%) +RI-J Coulomb gradient .... 0.296 sec ( 20.2%) +XC gradient .... 1.048 sec ( 71.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.889496080 Eh +Current gradient norm .... 0.016908651 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 .... 0.849082626 +Lowest eigenvalues of augmented Hessian: + -0.001456231 0.002625310 0.016017159 0.016375012 0.023691746 +Length of the computed step .... 0.622153896 +The final length of the internal step .... 0.622153896 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0520271225 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1258430957 RMS(Int)= 0.0515525263 + Iter 5: RMS(Cart)= 0.0000012119 RMS(Int)= 0.0000007731 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001009951 +Previously predicted energy change .... -0.000947622 +Actually observed energy change .... -0.001196541 +Ratio of predicted to observed change .... 1.262677792 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0011965407 0.0000050000 NO + RMS gradient 0.0007359002 0.0001000000 NO + MAX gradient 0.0036388686 0.0003000000 NO + RMS step 0.0520271225 0.0020000000 NO + MAX step 0.1485659798 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0069 Max(Angles) 1.09 + Max(Dihed) 8.51 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) 1.4987 -0.000689 -0.0007 1.4980 + 2. B(C 2,C 1) 1.5667 0.001931 -0.0006 1.5661 + 3. B(C 3,C 2) 1.5377 -0.003639 -0.0005 1.5372 + 4. B(C 4,C 3) 1.5292 0.000065 -0.0019 1.5274 + 5. B(C 5,C 4) 1.5527 0.000525 -0.0048 1.5479 + 6. B(C 6,C 5) 1.5349 -0.002262 0.0024 1.5373 + 7. B(C 7,C 2) 1.5770 0.002630 -0.0069 1.5700 + 8. B(C 7,C 6) 1.5335 -0.001862 -0.0020 1.5315 + 9. B(C 8,C 7) 1.5404 -0.000093 -0.0065 1.5339 + 10. B(C 9,C 8) 1.5000 -0.000750 0.0003 1.5003 + 11. B(C 9,C 0) 1.3449 -0.000115 -0.0009 1.3440 + 12. B(H 10,C 0) 1.1036 -0.000197 -0.0004 1.1032 + 13. B(H 11,C 1) 1.1134 0.000208 -0.0001 1.1133 + 14. B(H 12,C 1) 1.1138 -0.000180 -0.0001 1.1137 + 15. B(H 13,C 2) 1.1116 0.000245 0.0009 1.1124 + 16. B(H 14,C 3) 1.1112 0.000015 -0.0002 1.1110 + 17. B(H 15,C 3) 1.1134 0.000026 -0.0001 1.1133 + 18. B(H 16,C 4) 1.1083 -0.000437 0.0004 1.1087 + 19. B(H 17,C 4) 1.1120 -0.000002 -0.0001 1.1119 + 20. B(H 18,C 5) 1.1111 0.000039 -0.0003 1.1108 + 21. B(H 19,C 5) 1.1106 0.000026 0.0004 1.1111 + 22. B(H 20,C 6) 1.1123 0.000234 -0.0010 1.1113 + 23. B(H 21,C 6) 1.1112 0.000127 0.0003 1.1115 + 24. B(H 22,C 7) 1.1128 0.000215 0.0007 1.1135 + 25. B(H 23,C 8) 1.1164 0.000230 0.0004 1.1168 + 26. B(H 24,C 8) 1.1114 0.000106 0.0001 1.1115 + 27. B(H 25,C 9) 1.1026 -0.000277 -0.0007 1.1019 + 28. A(C 1,C 0,H 10) 116.53 -0.000615 0.17 116.70 + 29. A(C 9,C 0,H 10) 119.68 -0.000032 0.05 119.73 + 30. A(C 1,C 0,C 9) 123.75 0.000647 -0.23 123.52 + 31. A(H 11,C 1,H 12) 104.25 0.000302 0.19 104.44 + 32. A(C 2,C 1,H 12) 108.92 -0.000592 -0.30 108.61 + 33. A(C 2,C 1,H 11) 108.44 -0.001245 0.12 108.56 + 34. A(C 0,C 1,H 11) 109.07 0.001040 0.20 109.27 + 35. A(C 0,C 1,C 2) 116.79 -0.000308 -0.34 116.44 + 36. A(C 0,C 1,H 12) 108.66 0.000869 0.16 108.81 + 37. A(C 7,C 2,H 13) 105.57 -0.000561 0.08 105.65 + 38. A(C 1,C 2,H 13) 106.84 -0.000525 0.14 106.98 + 39. A(C 3,C 2,H 13) 108.54 0.001178 0.15 108.70 + 40. A(C 1,C 2,C 7) 115.51 -0.000650 -0.46 115.05 + 41. A(C 1,C 2,C 3) 109.33 0.000332 0.50 109.83 + 42. A(C 3,C 2,C 7) 110.71 0.000292 -0.40 110.31 + 43. A(H 14,C 3,H 15) 104.73 -0.000393 -0.12 104.61 + 44. A(C 4,C 3,H 15) 108.04 -0.000369 -0.18 107.86 + 45. A(C 2,C 3,H 14) 109.39 -0.000595 0.53 109.92 + 46. A(C 2,C 3,C 4) 113.83 0.000440 -0.79 113.04 + 47. A(C 4,C 3,H 14) 111.71 0.000688 0.32 112.03 + 48. A(C 2,C 3,H 15) 108.71 0.000154 0.25 108.96 + 49. A(C 5,C 4,H 16) 111.15 0.000844 -0.26 110.89 + 50. A(C 3,C 4,H 16) 110.01 0.000090 0.48 110.50 + 51. A(C 3,C 4,C 5) 110.81 -0.000360 -0.35 110.46 + 52. A(H 16,C 4,H 17) 105.84 0.000351 -0.12 105.72 + 53. A(C 5,C 4,H 17) 109.54 -0.001339 0.19 109.73 + 54. A(C 3,C 4,H 17) 109.34 0.000433 0.07 109.41 + 55. A(C 4,C 5,C 6) 112.35 0.000366 -0.36 111.98 + 56. A(H 18,C 5,H 19) 105.45 -0.000973 -0.02 105.43 + 57. A(C 6,C 5,H 19) 110.33 0.001300 -0.32 110.01 + 58. A(C 4,C 5,H 19) 110.67 -0.000742 0.04 110.71 + 59. A(C 6,C 5,H 18) 108.20 -0.000647 0.83 109.03 + 60. A(C 4,C 5,H 18) 109.57 0.000613 -0.13 109.45 + 61. A(H 20,C 6,H 21) 104.97 -0.001266 -0.13 104.84 + 62. A(C 5,C 6,H 21) 109.42 -0.000513 0.06 109.48 + 63. A(C 7,C 6,H 20) 109.43 -0.000034 -0.46 108.97 + 64. A(C 5,C 6,H 20) 111.83 0.000213 0.18 112.01 + 65. A(C 7,C 6,H 21) 110.67 0.001216 0.33 110.99 + 66. A(C 5,C 6,C 7) 110.41 0.000339 0.02 110.43 + 67. A(C 8,C 7,H 22) 106.90 0.000808 0.17 107.07 + 68. A(C 6,C 7,H 22) 106.75 0.000623 0.60 107.35 + 69. A(C 2,C 7,H 22) 105.46 -0.001108 0.19 105.65 + 70. A(C 6,C 7,C 8) 113.29 0.000137 0.44 113.73 + 71. A(C 2,C 7,C 8) 114.05 0.000159 -1.06 113.00 + 72. A(C 2,C 7,C 6) 109.78 -0.000620 -0.26 109.53 + 73. A(H 23,C 8,H 24) 104.71 0.000076 0.40 105.11 + 74. A(C 7,C 8,C 9) 114.08 0.000103 -1.09 112.99 + 75. A(C 9,C 8,H 24) 110.83 0.000971 0.37 111.20 + 76. A(C 7,C 8,H 24) 108.66 -0.000811 0.25 108.91 + 77. A(C 9,C 8,H 23) 108.87 -0.000147 0.33 109.20 + 78. A(C 7,C 8,H 23) 109.27 -0.000203 -0.14 109.13 + 79. A(C 0,C 9,C 8) 122.03 0.000439 -0.53 121.50 + 80. A(C 8,C 9,H 25) 117.89 -0.000947 0.35 118.25 + 81. A(C 0,C 9,H 25) 120.04 0.000501 0.18 120.22 + 82. D(C 2,C 1,C 0,H 10) -168.55 0.000074 1.29 -167.26 + 83. D(H 11,C 1,C 0,H 10) -45.23 -0.000966 1.35 -43.87 + 84. D(H 11,C 1,C 0,C 9) 137.37 -0.000969 1.20 138.57 + 85. D(C 2,C 1,C 0,C 9) 14.05 0.000071 1.13 15.18 + 86. D(H 12,C 1,C 0,C 9) -109.58 0.000372 1.67 -107.91 + 87. D(C 7,C 2,C 1,H 12) 126.30 -0.000014 1.24 127.54 + 88. D(C 3,C 2,C 1,C 0) 128.45 -0.000291 1.07 129.52 + 89. D(C 3,C 2,C 1,H 11) 4.80 -0.000427 0.94 5.74 + 90. D(C 7,C 2,C 1,H 11) -120.84 -0.000598 1.41 -119.43 + 91. D(C 3,C 2,C 1,H 12) -108.06 0.000157 0.76 -107.30 + 92. D(C 7,C 2,C 1,C 0) 2.81 -0.000461 1.54 4.35 + 93. D(H 14,C 3,C 2,C 1) 71.18 -0.000458 3.76 74.94 + 94. D(C 4,C 3,C 2,C 7) -34.72 -0.000067 3.53 -31.20 + 95. D(C 4,C 3,C 2,C 1) -163.08 0.000310 4.05 -159.03 + 96. D(C 4,C 3,C 2,H 13) 80.72 0.000100 3.51 84.23 + 97. D(H 14,C 3,C 2,H 13) -45.02 -0.000668 3.22 -41.80 + 98. D(H 14,C 3,C 2,C 7) -160.46 -0.000835 3.24 -157.22 + 99. D(H 16,C 4,C 3,H 14) -51.67 0.000372 3.77 -47.90 + 100. D(C 5,C 4,C 3,H 15) -60.33 -0.000835 3.92 -56.40 + 101. D(H 16,C 4,C 3,C 2) -176.17 0.000271 3.37 -172.80 + 102. D(C 5,C 4,C 3,H 14) -174.99 -0.000517 4.01 -170.98 + 103. D(C 5,C 4,C 3,C 2) 60.51 -0.000618 3.61 64.11 + 104. D(H 16,C 4,C 3,H 15) 62.99 0.000054 3.68 66.68 + 105. D(H 18,C 5,C 4,H 17) -19.42 0.000358 -8.31 -27.73 + 106. D(H 18,C 5,C 4,H 16) 97.20 0.000469 -8.51 88.69 + 107. D(H 18,C 5,C 4,C 3) -140.14 0.000923 -8.33 -148.47 + 108. D(C 6,C 5,C 4,H 17) 100.89 0.000198 -7.59 93.30 + 109. D(C 6,C 5,C 4,H 16) -142.50 0.000309 -7.79 -150.29 + 110. D(C 6,C 5,C 4,C 3) -19.83 0.000763 -7.61 -27.44 + 111. D(C 7,C 6,C 5,H 18) 79.79 -0.000098 5.80 85.59 + 112. D(C 7,C 6,C 5,C 4) -41.31 -0.000658 5.63 -35.67 + 113. D(H 20,C 6,C 5,H 19) -43.22 -0.000583 5.64 -37.58 + 114. D(H 20,C 6,C 5,H 18) -158.11 0.000246 5.37 -152.74 + 115. D(H 20,C 6,C 5,C 4) 80.79 -0.000314 5.21 86.00 + 116. D(C 7,C 6,C 5,H 19) -165.32 -0.000927 6.07 -159.25 + 117. D(C 8,C 7,C 6,H 20) 72.29 -0.000916 0.41 72.70 + 118. D(C 8,C 7,C 6,C 5) -164.21 -0.000443 0.35 -163.86 + 119. D(C 2,C 7,C 6,H 21) -171.70 0.000141 1.94 -169.76 + 120. D(C 2,C 7,C 6,H 20) -56.50 -0.000720 1.70 -54.80 + 121. D(C 2,C 7,C 6,C 5) 67.00 -0.000247 1.64 68.64 + 122. D(C 8,C 7,C 2,H 13) 87.37 -0.000607 -5.02 82.35 + 123. D(C 8,C 7,C 2,C 3) -155.35 0.000617 -5.00 -160.35 + 124. D(C 8,C 7,C 2,C 1) -30.42 0.000800 -5.02 -35.44 + 125. D(C 6,C 7,C 2,H 13) -144.26 -0.000820 -5.50 -149.76 + 126. D(C 6,C 7,C 2,C 3) -26.98 0.000403 -5.48 -32.46 + 127. D(C 8,C 7,C 6,H 21) -42.91 -0.000055 0.65 -42.26 + 128. D(C 6,C 7,C 2,C 1) 97.94 0.000586 -5.50 92.45 + 129. D(H 23,C 8,C 7,H 22) 37.22 -0.001112 6.19 43.40 + 130. D(H 23,C 8,C 7,C 6) 154.51 0.000247 7.32 161.83 + 131. D(H 23,C 8,C 7,C 2) -78.93 -0.000361 6.43 -72.50 + 132. D(C 9,C 8,C 7,H 22) 159.33 -0.001383 5.74 165.07 + 133. D(C 9,C 8,C 7,C 6) -83.38 -0.000024 6.87 -76.51 + 134. D(C 9,C 8,C 7,C 2) 43.18 -0.000633 5.99 49.17 + 135. D(H 25,C 9,C 8,H 23) -84.37 0.000032 -4.79 -89.16 + 136. D(H 25,C 9,C 8,C 7) 153.30 0.000334 -4.10 149.20 + 137. D(C 0,C 9,C 8,H 24) -151.92 0.000348 -3.36 -155.27 + 138. D(C 0,C 9,C 8,H 23) 93.42 -0.000193 -4.23 89.19 + 139. D(C 0,C 9,C 8,C 7) -28.90 0.000108 -3.54 -32.44 + 140. D(H 25,C 9,C 0,H 10) -0.27 -0.000307 0.30 0.02 + 141. D(H 25,C 9,C 0,C 1) 177.05 -0.000317 0.45 177.50 + 142. D(C 8,C 9,C 0,H 10) -178.02 -0.000045 -0.27 -178.29 + 143. D(C 8,C 9,C 0,C 1) -0.70 -0.000056 -0.11 -0.81 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.502 %) +Internal coordinates : 0.000 s ( 0.633 %) +B/P matrices and projection : 0.002 s (44.345 %) +Hessian update/contruction : 0.000 s ( 7.751 %) +Making the step : 0.001 s (29.913 %) +Converting the step to Cartesian: 0.000 s ( 4.127 %) +Storing new data : 0.000 s ( 0.611 %) +Checking convergence : 0.000 s ( 0.895 %) +Final printing : 0.001 s (11.223 %) +Total time : 0.005 s + +Time for energy+gradient : 7.239 s +Time for complete geometry iter : 7.809 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.402956 0.715792 -0.542449 + C -1.254817 1.600398 -0.161364 + C -0.041530 0.900734 0.539343 + C 1.268807 1.290545 -0.163255 + C 2.400113 0.298109 0.100157 + C 2.047941 -1.086448 -0.496363 + C 0.527956 -1.306787 -0.559783 + C -0.151178 -0.660347 0.651138 + C -1.587382 -1.142281 0.888283 + C -2.570199 -0.530578 -0.066303 + H -3.157676 1.148046 -1.221122 + H -0.884090 2.132088 -1.066520 + H -1.630065 2.411431 0.503234 + H -0.010541 1.276130 1.586063 + H 1.552217 2.329856 0.108395 + H 1.094077 1.325493 -1.262168 + H 3.355643 0.677821 -0.314551 + H 2.563838 0.204661 1.195967 + H 2.505860 -1.885947 0.124123 + H 2.492986 -1.205590 -1.507391 + H 0.085286 -0.889485 -1.489754 + H 0.310298 -2.395836 -0.605408 + H 0.440581 -0.939988 1.552016 + H -1.888366 -0.895844 1.935127 + H -1.610348 -2.252220 0.833976 + H -3.456459 -1.119751 -0.351900 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.540928 1.352651 -1.025081 + 1 C 6.0000 0 12.011 -2.371260 3.024315 -0.304933 + 2 C 6.0000 0 12.011 -0.078481 1.702140 1.019210 + 3 C 6.0000 0 12.011 2.397698 2.438777 -0.308507 + 4 C 6.0000 0 12.011 4.535557 0.563344 0.189269 + 5 C 6.0000 0 12.011 3.870048 -2.053089 -0.937990 + 6 C 6.0000 0 12.011 0.997693 -2.469469 -1.057837 + 7 C 6.0000 0 12.011 -0.285685 -1.247876 1.230473 + 8 C 6.0000 0 12.011 -2.999718 -2.158599 1.678611 + 9 C 6.0000 0 12.011 -4.856973 -1.002647 -0.125294 + 10 H 1.0000 0 1.008 -5.967142 2.169493 -2.307586 + 11 H 1.0000 0 1.008 -1.670688 4.029062 -2.015431 + 12 H 1.0000 0 1.008 -3.080376 4.556944 0.950975 + 13 H 1.0000 0 1.008 -0.019920 2.411537 2.997225 + 14 H 1.0000 0 1.008 2.933266 4.402790 0.204837 + 15 H 1.0000 0 1.008 2.067506 2.504818 -2.385153 + 16 H 1.0000 0 1.008 6.341246 1.280896 -0.594415 + 17 H 1.0000 0 1.008 4.844952 0.386753 2.260050 + 18 H 1.0000 0 1.008 4.735389 -3.563923 0.234559 + 19 H 1.0000 0 1.008 4.711061 -2.278235 -2.848557 + 20 H 1.0000 0 1.008 0.161167 -1.680883 -2.815226 + 21 H 1.0000 0 1.008 0.586379 -4.527474 -1.144055 + 22 H 1.0000 0 1.008 0.832577 -1.776320 2.932886 + 23 H 1.0000 0 1.008 -3.568495 -1.692900 3.656859 + 24 H 1.0000 0 1.008 -3.043116 -4.256079 1.575987 + 25 H 1.0000 0 1.008 -6.531762 -2.116022 -0.664995 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.498658738509 0.00000000 0.00000000 + C 2 1 0 1.566072810578 116.33353873 0.00000000 + C 3 2 1 1.537068976994 110.03710736 129.41283540 + C 4 3 2 1.527798968895 112.81168354 201.05182868 + C 5 4 3 1.548178967438 110.24656158 64.02551704 + C 6 5 4 1.537180797699 111.65502263 332.56158418 + C 7 6 5 1.531482231349 110.20396736 324.34377957 + C 8 7 6 1.533355863899 113.88934476 195.96552482 + C 1 2 3 1.344664900769 123.52907960 15.12861065 + H 1 2 3 1.103196253808 116.69672202 192.72496848 + H 2 1 3 1.113301644992 109.28508114 123.39932987 + H 2 1 3 1.113676593227 108.87281783 236.91939975 + H 3 2 1 1.112432511448 106.96681878 247.33342531 + H 4 3 2 1.110982532289 110.05657997 74.99975820 + H 4 3 2 1.113266506561 108.98795799 320.83462932 + H 5 4 3 1.108693254856 110.56193055 187.12871626 + H 5 4 3 1.111907226339 109.48397094 303.18080984 + H 6 5 4 1.110806630273 109.55288167 211.56738236 + H 6 5 4 1.111052486929 110.81791490 95.65307952 + H 7 6 5 1.111279883040 111.99878218 85.94069923 + H 7 6 5 1.111523802212 109.61897382 201.82998787 + H 8 7 6 1.113534211973 107.33896845 314.31164855 + H 9 8 7 1.116783411070 109.15043467 161.89693025 + H 9 8 7 1.111503732886 109.00519627 47.60634978 + H 10 1 2 1.101883729464 120.25618323 177.55657973 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.832054583990 0.00000000 0.00000000 + C 2 1 0 2.959448717772 116.33353873 0.00000000 + C 3 2 1 2.904639415464 110.03710736 129.41283540 + C 4 3 2 2.887121638900 112.81168354 201.05182868 + C 5 4 3 2.925634254756 110.24656158 64.02551704 + C 6 5 4 2.904850725973 111.65502263 332.56158418 + C 7 6 5 2.894081996216 110.20396736 324.34377957 + C 8 7 6 2.897622648610 113.88934476 195.96552482 + C 1 2 3 2.541048404350 123.52907960 15.12861065 + H 1 2 3 2.084738791664 116.69672202 192.72496848 + H 2 1 3 2.103835213480 109.28508114 123.39932987 + H 2 1 3 2.104543762958 108.87281783 236.91939975 + H 3 2 1 2.102192789106 106.96681878 247.33342531 + H 4 3 2 2.099452725597 110.05657997 74.99975820 + H 4 3 2 2.103768811467 108.98795799 320.83462932 + H 5 4 3 2.095126618203 110.56193055 187.12871626 + H 5 4 3 2.101200144108 109.48397094 303.18080984 + H 6 5 4 2.099120318961 109.55288167 211.56738236 + H 6 5 4 2.099584920708 110.81791490 95.65307952 + H 7 6 5 2.100014637082 111.99878218 85.94069923 + H 7 6 5 2.100475577515 109.61897382 201.82998787 + H 8 7 6 2.104274701380 107.33896845 314.31164855 + H 9 8 7 2.110414797828 109.15043467 161.89693025 + H 9 8 7 2.100437651985 109.00519627 47.60634978 + H 10 1 2 2.082258480111 120.25618323 177.55657973 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5548 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13938 + la=0 lb=0: 1859 shell pairs + la=1 lb=0: 2098 shell pairs + la=1 lb=1: 613 shell pairs + la=2 lb=0: 587 shell pairs + la=2 lb=1: 338 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.72 + MB left = 4085.28 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.162757270504 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.134e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110248 +Total number of batches ... 1737 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4240 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8481802827178626 0.00e+00 1.40e-03 9.29e-03 3.94e-02 0.700 0.3 + 2 -389.8521148065993884 -3.93e-03 1.26e-03 8.51e-03 3.05e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8551342339104622 -3.02e-03 9.77e-04 6.45e-03 2.21e-02 0.700 0.2 + 4 -389.8572747925445583 -2.14e-03 2.41e-03 1.55e-02 1.57e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8622834493997971 -5.01e-03 8.88e-05 4.01e-04 2.42e-04 0.3 + *** Restarting incremental Fock matrix formation *** + 6 -389.8622855970568253 -2.15e-06 6.85e-05 3.01e-04 1.06e-04 0.2 + 7 -389.8622860473008132 -4.50e-07 2.60e-05 1.71e-04 3.02e-05 0.2 + 8 -389.8622860527464127 -5.45e-09 1.78e-05 9.47e-05 3.27e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86228612303864 Eh -10608.69214 eV + +Components: +Nuclear Repulsion : 556.16275727050413 Eh 15133.95802 eV +Electronic Energy : -946.02504339354277 Eh -25742.65016 eV +One Electron Energy: -1628.06047641856503 Eh -44301.77782 eV +Two Electron Energy: 682.03543302502226 Eh 18559.12766 eV + +Virial components: +Potential Energy : -774.88611516642550 Eh -21085.72317 eV +Kinetic Energy : 385.02382904338680 Eh 10477.03103 eV +Virial Ratio : 2.01256664319108 + +DFT components: +N(Alpha) : 37.999988524154 electrons +N(Beta) : 37.999988524154 electrons +N(Total) : 75.999977048308 electrons +E(X) : -57.077578107579 Eh +E(C) : -2.517823722636 Eh +E(XC) : -59.595401830215 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.4456e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.4657e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.7784e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4213e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.2744e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 8.5710e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028152574 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.890438697394 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000584382 0.000229506 -0.000192370 + 2 C : -0.000282477 0.000546760 -0.000069249 + 3 C : 0.000021299 0.000329759 0.000186774 + 4 C : 0.000372989 0.000435247 -0.000063505 + 5 C : 0.000532167 0.000085746 0.000042424 + 6 C : 0.000446113 -0.000308474 -0.000160933 + 7 C : 0.000227997 -0.000498468 -0.000234659 + 8 C : -0.000024329 -0.000246271 0.000237951 + 9 C : -0.000356912 -0.000383465 0.000306886 + 10 C : -0.000596451 -0.000168321 -0.000023999 + 11 H : -0.000115680 0.000048199 -0.000070696 + 12 H : -0.000071771 0.000152007 -0.000062883 + 13 H : -0.000081787 0.000150327 0.000012031 + 14 H : 0.000013257 0.000127034 0.000120752 + 15 H : 0.000098460 0.000137900 0.000006502 + 16 H : 0.000107374 0.000105389 -0.000054465 + 17 H : 0.000128010 0.000033685 -0.000010398 + 18 H : 0.000144184 0.000025024 0.000035639 + 19 H : 0.000110427 -0.000090840 -0.000019676 + 20 H : 0.000098733 -0.000073445 -0.000069860 + 21 H : 0.000064968 -0.000123775 -0.000113188 + 22 H : 0.000047840 -0.000169238 -0.000061291 + 23 H : 0.000014293 -0.000086415 0.000108371 + 24 H : -0.000093613 -0.000087133 0.000114777 + 25 H : -0.000086798 -0.000120448 0.000061557 + 26 H : -0.000133911 -0.000050286 -0.000026489 + +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 ... 0.0018820767 +RMS gradient ... 0.0002131032 +MAX gradient ... 0.0005964508 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002018759 -0.001309714 0.000727389 + 2 C : -0.006246874 0.001404930 -0.000903528 + 3 C : 0.007624593 0.002769815 -0.002860952 + 4 C : -0.003599564 -0.003641963 0.002905333 + 5 C : -0.001126302 0.000787443 -0.001139142 + 6 C : -0.002555881 -0.000073463 0.001106916 + 7 C : 0.002054544 0.004991118 0.001719161 + 8 C : -0.001165453 -0.006620307 -0.001599140 + 9 C : -0.000967000 0.001643168 -0.002445033 + 10 C : 0.001359641 0.001564568 -0.000702326 + 11 H : 0.000263801 0.000105279 0.000555358 + 12 H : 0.001844380 -0.000259082 0.000209609 + 13 H : 0.000925470 -0.000440427 0.000720798 + 14 H : -0.001288416 -0.000205821 0.000703746 + 15 H : -0.000888667 0.000572082 -0.001324201 + 16 H : 0.000506817 0.000277183 0.000139437 + 17 H : -0.000449974 0.000348624 0.000418141 + 18 H : 0.000214554 -0.000770211 -0.000094128 + 19 H : -0.000392971 -0.000247085 -0.000308094 + 20 H : 0.000503546 -0.001188940 0.000260147 + 21 H : -0.001359778 -0.000919449 0.000286538 + 22 H : 0.000424086 -0.000246858 -0.001254626 + 23 H : 0.000399490 0.001939872 0.001179889 + 24 H : 0.000240629 0.000123412 0.000522481 + 25 H : 0.001031081 -0.000353150 0.000295151 + 26 H : 0.000629490 -0.000251025 0.000881077 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000199470 0.0003206900 0.0005023942 + +Norm of the Cartesian gradient ... 0.0169946806 +RMS gradient ... 0.0019242687 +MAX gradient ... 0.0076245930 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.351 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.062 sec ( 4.6%) +RI-J Coulomb gradient .... 0.262 sec ( 19.4%) +XC gradient .... 0.983 sec ( 72.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.890438697 Eh +Current gradient norm .... 0.016994681 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 .... 0.982193069 +Lowest eigenvalues of augmented Hessian: + -0.000575169 0.002734456 0.016085702 0.016338916 0.024042742 +Length of the computed step .... 0.191280476 +The final length of the internal step .... 0.191280476 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0159956770 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0356439730 RMS(Int)= 0.0159687644 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000298106 +Previously predicted energy change .... -0.001009951 +Actually observed energy change .... -0.000942618 +Ratio of predicted to observed change .... 0.933329869 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0009426179 0.0000050000 NO + RMS gradient 0.0008811281 0.0001000000 NO + MAX gradient 0.0053012339 0.0003000000 NO + RMS step 0.0159956770 0.0020000000 NO + MAX step 0.0462124940 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0067 Max(Angles) 0.61 + Max(Dihed) 2.65 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4987 -0.001823 0.0017 1.5004 + 2. B(C 2,C 1) 1.5661 0.000762 -0.0038 1.5623 + 3. B(C 3,C 2) 1.5371 -0.005301 0.0067 1.5437 + 4. B(C 4,C 3) 1.5278 -0.000896 0.0003 1.5281 + 5. B(C 5,C 4) 1.5482 -0.000515 -0.0020 1.5462 + 6. B(C 6,C 5) 1.5372 -0.003265 0.0048 1.5420 + 7. B(C 7,C 2) 1.5689 0.000726 -0.0066 1.5623 + 8. B(C 7,C 6) 1.5315 -0.002726 0.0032 1.5347 + 9. B(C 8,C 7) 1.5334 -0.002606 -0.0004 1.5330 + 10. B(C 9,C 8) 1.5004 -0.001680 0.0014 1.5018 + 11. B(C 9,C 0) 1.3447 -0.001174 0.0001 1.3448 + 12. B(H 10,C 0) 1.1032 -0.000478 0.0000 1.1032 + 13. B(H 11,C 1) 1.1133 0.000324 -0.0001 1.1132 + 14. B(H 12,C 1) 1.1137 -0.000203 0.0002 1.1139 + 15. B(H 13,C 2) 1.1124 0.000557 -0.0001 1.1124 + 16. B(H 14,C 3) 1.1110 -0.000016 -0.0003 1.1107 + 17. B(H 15,C 3) 1.1133 -0.000211 -0.0003 1.1129 + 18. B(H 16,C 4) 1.1087 -0.000427 0.0008 1.1095 + 19. B(H 17,C 4) 1.1119 0.000007 -0.0006 1.1113 + 20. B(H 18,C 5) 1.1108 -0.000152 -0.0001 1.1107 + 21. B(H 19,C 5) 1.1111 0.000090 -0.0002 1.1109 + 22. B(H 20,C 6) 1.1113 -0.000044 -0.0008 1.1104 + 23. B(H 21,C 6) 1.1115 0.000212 -0.0004 1.1111 + 24. B(H 22,C 7) 1.1135 0.000678 -0.0004 1.1131 + 25. B(H 23,C 8) 1.1168 0.000452 -0.0002 1.1166 + 26. B(H 24,C 8) 1.1115 0.000314 -0.0000 1.1115 + 27. B(H 25,C 9) 1.1019 -0.000601 0.0001 1.1020 + 28. A(C 1,C 0,H 10) 116.70 -0.000497 0.13 116.82 + 29. A(C 9,C 0,H 10) 119.73 -0.000027 0.00 119.73 + 30. A(C 1,C 0,C 9) 123.53 0.000523 -0.12 123.41 + 31. A(H 11,C 1,H 12) 104.45 0.000447 -0.18 104.28 + 32. A(C 2,C 1,H 12) 108.63 -0.000834 0.11 108.73 + 33. A(C 2,C 1,H 11) 108.61 -0.001153 0.61 109.22 + 34. A(C 0,C 1,H 11) 109.29 0.001287 -0.27 109.01 + 35. A(C 0,C 1,C 2) 116.33 -0.000954 -0.03 116.31 + 36. A(C 0,C 1,H 12) 108.87 0.001342 -0.29 108.59 + 37. A(C 7,C 2,H 13) 105.70 -0.000365 0.28 105.98 + 38. A(C 1,C 2,H 13) 106.97 -0.000517 0.34 107.31 + 39. A(C 3,C 2,H 13) 108.71 0.000885 -0.51 108.20 + 40. A(C 1,C 2,C 7) 114.98 -0.000114 -0.14 114.84 + 41. A(C 1,C 2,C 3) 110.04 0.000156 0.11 110.15 + 42. A(C 3,C 2,C 7) 110.15 -0.000008 -0.11 110.04 + 43. A(H 14,C 3,H 15) 104.60 -0.000558 0.30 104.90 + 44. A(C 4,C 3,H 15) 107.87 -0.000296 0.19 108.06 + 45. A(C 2,C 3,H 14) 110.06 -0.000542 0.19 110.25 + 46. A(C 2,C 3,C 4) 112.81 0.000045 -0.37 112.44 + 47. A(C 4,C 3,H 14) 112.12 0.000709 -0.27 111.85 + 48. A(C 2,C 3,H 15) 108.99 0.000612 0.01 109.00 + 49. A(C 5,C 4,H 16) 110.99 0.000236 -0.32 110.67 + 50. A(C 3,C 4,H 16) 110.56 -0.000122 0.06 110.62 + 51. A(C 3,C 4,C 5) 110.25 -0.000059 0.03 110.28 + 52. A(H 16,C 4,H 17) 105.69 0.000345 -0.10 105.60 + 53. A(C 5,C 4,H 17) 109.76 -0.001023 0.35 110.11 + 54. A(C 3,C 4,H 17) 109.48 0.000634 -0.02 109.47 + 55. A(C 4,C 5,C 6) 111.66 -0.000572 -0.17 111.48 + 56. A(H 18,C 5,H 19) 105.43 -0.000789 0.29 105.72 + 57. A(C 6,C 5,H 19) 110.07 0.000518 -0.30 109.77 + 58. A(C 4,C 5,H 19) 110.82 0.000352 -0.12 110.70 + 59. A(C 6,C 5,H 18) 109.12 -0.000176 0.47 109.59 + 60. A(C 4,C 5,H 18) 109.55 0.000657 -0.10 109.45 + 61. A(H 20,C 6,H 21) 104.81 -0.001291 0.42 105.23 + 62. A(C 5,C 6,H 21) 109.62 -0.001183 0.31 109.93 + 63. A(C 7,C 6,H 20) 109.06 -0.000408 -0.02 109.04 + 64. A(C 5,C 6,H 20) 112.00 0.001211 -0.41 111.59 + 65. A(C 7,C 6,H 21) 111.05 0.001490 -0.21 110.84 + 66. A(C 5,C 6,C 7) 110.20 0.000163 -0.06 110.15 + 67. A(C 8,C 7,H 22) 107.08 0.001021 -0.25 106.83 + 68. A(C 6,C 7,H 22) 107.34 0.000855 -0.41 106.93 + 69. A(C 2,C 7,H 22) 105.69 -0.001487 0.58 106.27 + 70. A(C 6,C 7,C 8) 113.89 0.000063 0.07 113.96 + 71. A(C 2,C 7,C 8) 112.91 0.000082 -0.30 112.61 + 72. A(C 2,C 7,C 6) 109.43 -0.000563 0.24 109.67 + 73. A(H 23,C 8,H 24) 105.10 -0.000063 0.07 105.18 + 74. A(C 7,C 8,C 9) 112.77 -0.000192 -0.42 112.35 + 75. A(C 9,C 8,H 24) 111.25 0.001320 -0.19 111.06 + 76. A(C 7,C 8,H 24) 109.01 -0.001134 0.38 109.39 + 77. A(C 9,C 8,H 23) 109.26 0.000101 0.08 109.34 + 78. A(C 7,C 8,H 23) 109.15 -0.000039 0.09 109.24 + 79. A(C 0,C 9,C 8) 121.45 0.000597 -0.23 121.22 + 80. A(C 8,C 9,H 25) 118.28 -0.001217 0.32 118.60 + 81. A(C 0,C 9,H 25) 120.26 0.000611 -0.08 120.18 + 82. D(C 2,C 1,C 0,H 10) -167.28 0.000137 0.29 -166.98 + 83. D(H 11,C 1,C 0,H 10) -43.88 -0.001062 0.86 -43.02 + 84. D(H 11,C 1,C 0,C 9) 138.53 -0.001013 0.30 138.83 + 85. D(C 2,C 1,C 0,C 9) 15.13 0.000185 -0.26 14.87 + 86. D(H 12,C 1,C 0,C 9) -107.95 0.000903 -0.15 -108.10 + 87. D(C 7,C 2,C 1,H 12) 127.56 -0.000068 0.82 128.38 + 88. D(C 3,C 2,C 1,C 0) 129.41 -0.000455 0.96 130.38 + 89. D(C 3,C 2,C 1,H 11) 5.67 -0.000527 0.83 6.49 + 90. D(C 7,C 2,C 1,H 11) -119.39 -0.000557 1.00 -118.39 + 91. D(C 3,C 2,C 1,H 12) -107.38 -0.000039 0.65 -106.73 + 92. D(C 7,C 2,C 1,C 0) 4.35 -0.000484 1.13 5.49 + 93. D(H 14,C 3,C 2,C 1) 75.00 -0.000606 2.05 77.04 + 94. D(C 4,C 3,C 2,C 7) -31.17 -0.000099 1.37 -29.80 + 95. D(C 4,C 3,C 2,C 1) -158.95 -0.000060 1.56 -157.39 + 96. D(C 4,C 3,C 2,H 13) 84.21 -0.000039 1.32 85.54 + 97. D(H 14,C 3,C 2,H 13) -41.84 -0.000585 1.81 -40.03 + 98. D(H 14,C 3,C 2,C 7) -157.22 -0.000645 1.86 -155.36 + 99. D(H 16,C 4,C 3,H 14) -47.94 0.000496 -0.01 -47.94 + 100. D(C 5,C 4,C 3,H 15) -56.40 -0.000145 0.68 -55.72 + 101. D(H 16,C 4,C 3,C 2) -172.87 0.000623 0.24 -172.63 + 102. D(C 5,C 4,C 3,H 14) -171.04 0.000321 0.37 -170.67 + 103. D(C 5,C 4,C 3,C 2) 64.03 0.000448 0.62 64.64 + 104. D(H 16,C 4,C 3,H 15) 66.70 0.000030 0.30 67.00 + 105. D(H 18,C 5,C 4,H 17) -27.75 0.000316 -2.39 -30.14 + 106. D(H 18,C 5,C 4,H 16) 88.71 0.000257 -2.49 86.22 + 107. D(H 18,C 5,C 4,C 3) -148.43 0.000223 -2.65 -151.08 + 108. D(C 6,C 5,C 4,H 17) 93.24 0.000166 -2.01 91.23 + 109. D(C 6,C 5,C 4,H 16) -150.29 0.000107 -2.11 -152.40 + 110. D(C 6,C 5,C 4,C 3) -27.44 0.000073 -2.27 -29.71 + 111. D(C 7,C 6,C 5,H 18) 85.59 -0.000243 2.19 87.78 + 112. D(C 7,C 6,C 5,C 4) -35.66 -0.000580 2.14 -33.51 + 113. D(H 20,C 6,C 5,H 19) -37.58 -0.000585 2.29 -35.28 + 114. D(H 20,C 6,C 5,H 18) -152.81 0.000175 1.85 -150.96 + 115. D(H 20,C 6,C 5,C 4) 85.94 -0.000161 1.80 87.74 + 116. D(C 7,C 6,C 5,H 19) -159.17 -0.001003 2.64 -156.54 + 117. D(C 8,C 7,C 6,H 20) 72.64 -0.000882 0.29 72.93 + 118. D(C 8,C 7,C 6,C 5) -164.03 0.000468 -0.27 -164.31 + 119. D(C 2,C 7,C 6,H 21) -169.78 0.000389 0.07 -169.72 + 120. D(C 2,C 7,C 6,H 20) -54.78 -0.000575 0.43 -54.35 + 121. D(C 2,C 7,C 6,C 5) 68.55 0.000775 -0.13 68.42 + 122. D(C 8,C 7,C 2,H 13) 82.31 -0.000700 -1.12 81.18 + 123. D(C 8,C 7,C 2,C 3) -160.43 0.000137 -1.63 -162.06 + 124. D(C 8,C 7,C 2,C 1) -35.43 0.000251 -1.67 -37.10 + 125. D(C 6,C 7,C 2,H 13) -149.72 -0.001009 -1.02 -150.74 + 126. D(C 6,C 7,C 2,C 3) -32.46 -0.000173 -1.53 -33.99 + 127. D(C 8,C 7,C 6,H 21) -42.37 0.000082 -0.08 -42.44 + 128. D(C 6,C 7,C 2,C 1) 92.54 -0.000058 -1.57 90.97 + 129. D(H 23,C 8,C 7,H 22) 43.40 -0.001155 1.78 45.18 + 130. D(H 23,C 8,C 7,C 6) 161.90 0.000630 1.25 163.14 + 131. D(H 23,C 8,C 7,C 2) -72.50 -0.000024 1.40 -71.11 + 132. D(C 9,C 8,C 7,H 22) 165.03 -0.001181 1.68 166.71 + 133. D(C 9,C 8,C 7,C 6) -76.47 0.000604 1.15 -75.33 + 134. D(C 9,C 8,C 7,C 2) 49.13 -0.000049 1.29 50.42 + 135. D(H 25,C 9,C 8,H 23) -89.17 -0.000195 -1.21 -90.37 + 136. D(H 25,C 9,C 8,C 7) 149.27 -0.000089 -1.10 148.16 + 137. D(C 0,C 9,C 8,H 24) -155.20 0.000176 -0.39 -155.58 + 138. D(C 0,C 9,C 8,H 23) 89.20 -0.000564 -0.45 88.76 + 139. D(C 0,C 9,C 8,C 7) -32.36 -0.000459 -0.34 -32.71 + 140. D(H 25,C 9,C 0,H 10) 0.03 -0.000352 0.11 0.14 + 141. D(H 25,C 9,C 0,C 1) 177.56 -0.000412 0.68 178.24 + 142. D(C 8,C 9,C 0,H 10) -178.31 0.000054 -0.66 -178.97 + 143. D(C 8,C 9,C 0,C 1) -0.78 -0.000006 -0.09 -0.87 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.471 %) +Internal coordinates : 0.000 s ( 0.621 %) +B/P matrices and projection : 0.002 s (43.398 %) +Hessian update/contruction : 0.000 s ( 8.538 %) +Making the step : 0.001 s (30.623 %) +Converting the step to Cartesian: 0.000 s ( 3.381 %) +Storing new data : 0.000 s ( 0.642 %) +Checking convergence : 0.000 s ( 0.877 %) +Final printing : 0.001 s (11.427 %) +Total time : 0.005 s + +Time for energy+gradient : 6.719 s +Time for complete geometry iter : 7.321 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.398995 0.700478 -0.552164 + C -1.250434 1.590377 -0.178743 + C -0.046684 0.902570 0.541270 + C 1.278337 1.296614 -0.145880 + C 2.394682 0.286282 0.114436 + C 2.041788 -1.078633 -0.520357 + C 0.517012 -1.304398 -0.564864 + C -0.149886 -0.652556 0.654024 + C -1.583565 -1.131725 0.909970 + C -2.567633 -0.538265 -0.057054 + H -3.146541 1.118064 -1.247762 + H -0.882502 2.110233 -1.091778 + H -1.633530 2.411159 0.469566 + H -0.023391 1.284173 1.585877 + H 1.574313 2.325029 0.151430 + H 1.113625 1.352926 -1.245128 + H 3.361294 0.662599 -0.279224 + H 2.542490 0.171446 1.209868 + H 2.521345 -1.892629 0.063732 + H 2.462997 -1.155343 -1.545392 + H 0.068425 -0.885353 -1.490207 + H 0.296703 -2.392849 -0.600670 + H 0.450629 -0.940826 1.545841 + H -1.880801 -0.861937 1.951910 + H -1.612103 -2.242340 0.877400 + H -3.447576 -1.135095 -0.346609 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.533443 1.323712 -1.043439 + 1 C 6.0000 0 12.011 -2.362979 3.005377 -0.337776 + 2 C 6.0000 0 12.011 -0.088219 1.705609 1.022853 + 3 C 6.0000 0 12.011 2.415708 2.450244 -0.275674 + 4 C 6.0000 0 12.011 4.525293 0.540994 0.216253 + 5 C 6.0000 0 12.011 3.858419 -2.038320 -0.983332 + 6 C 6.0000 0 12.011 0.977011 -2.464954 -1.067439 + 7 C 6.0000 0 12.011 -0.283244 -1.233152 1.235927 + 8 C 6.0000 0 12.011 -2.992503 -2.138650 1.719594 + 9 C 6.0000 0 12.011 -4.852123 -1.017173 -0.107817 + 10 H 1.0000 0 1.008 -5.946100 2.112834 -2.357929 + 11 H 1.0000 0 1.008 -1.667688 3.987762 -2.063161 + 12 H 1.0000 0 1.008 -3.086924 4.556430 0.887351 + 13 H 1.0000 0 1.008 -0.044202 2.426735 2.996873 + 14 H 1.0000 0 1.008 2.975020 4.393667 0.286160 + 15 H 1.0000 0 1.008 2.104445 2.556659 -2.352952 + 16 H 1.0000 0 1.008 6.351925 1.252131 -0.527656 + 17 H 1.0000 0 1.008 4.804610 0.323986 2.286320 + 18 H 1.0000 0 1.008 4.764651 -3.576550 0.120435 + 19 H 1.0000 0 1.008 4.654389 -2.183281 -2.920368 + 20 H 1.0000 0 1.008 0.129304 -1.673075 -2.816083 + 21 H 1.0000 0 1.008 0.560687 -4.521829 -1.135101 + 22 H 1.0000 0 1.008 0.851566 -1.777903 2.921215 + 23 H 1.0000 0 1.008 -3.554198 -1.628826 3.688575 + 24 H 1.0000 0 1.008 -3.046434 -4.237409 1.658045 + 25 H 1.0000 0 1.008 -6.514974 -2.145020 -0.654996 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.500184539731 0.00000000 0.00000000 + C 2 1 0 1.562214509209 116.32681345 0.00000000 + C 3 2 1 1.543738357924 110.11071863 130.38121928 + C 4 3 2 1.527991889588 112.48703330 202.58670612 + C 5 4 3 1.546120238670 110.30508473 64.63492628 + C 6 5 4 1.542041575311 111.51761369 330.29107880 + C 7 6 5 1.534711762967 110.15559050 326.49721774 + C 8 7 6 1.533148408151 113.96580890 195.74831846 + C 1 2 3 1.344639634323 123.42479702 14.87815777 + H 1 2 3 1.103204122240 116.82081344 193.02378004 + H 2 1 3 1.113219048260 109.02014146 123.97119613 + H 2 1 3 1.113889720354 108.58204375 237.01566869 + H 3 2 1 1.112369537516 107.33225984 247.95270642 + H 4 3 2 1.110690045554 110.23790024 77.01984883 + H 4 3 2 1.112945425865 108.99763873 322.40036456 + H 5 4 3 1.109469068272 110.59738111 187.36690550 + H 5 4 3 1.111308510975 109.47705068 303.32025572 + H 6 5 4 1.110731479279 109.42117710 208.91856156 + H 6 5 4 1.110854963928 110.68741549 92.80191982 + H 7 6 5 1.110444936273 111.60773813 87.75565080 + H 7 6 5 1.111100308362 109.90198867 204.11016629 + H 8 7 6 1.113128322348 106.97083406 313.60281887 + H 9 8 7 1.116590279028 109.21989288 163.12423596 + H 9 8 7 1.111459402592 109.35502740 48.51134377 + H 10 1 2 1.101974953085 120.15510750 178.24097758 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.834937930434 0.00000000 0.00000000 + C 2 1 0 2.952157584842 116.32681345 0.00000000 + C 3 2 1 2.917242718906 110.11071863 130.38121928 + C 4 3 2 2.887486206175 112.48703330 202.58670612 + C 5 4 3 2.921743821200 110.30508473 64.63492628 + C 6 5 4 2.914036264458 111.51761369 330.29107880 + C 7 6 5 2.900184926515 110.15559050 326.49721774 + C 8 7 6 2.897230614063 113.96580890 195.74831846 + C 1 2 3 2.541000657686 123.42479702 14.87815777 + H 1 2 3 2.084753660846 116.82081344 193.02378004 + H 2 1 3 2.103679128277 109.02014146 123.97119613 + H 2 1 3 2.104946514860 108.58204375 237.01566869 + H 3 2 1 2.102073785622 107.33225984 247.95270642 + H 4 3 2 2.098900005770 110.23790024 77.01984883 + H 4 3 2 2.103162056884 108.99763873 322.40036456 + H 5 4 3 2.096592693092 110.59738111 187.36690550 + H 5 4 3 2.100068736039 109.47705068 303.32025572 + H 6 5 4 2.098978304163 109.42117710 208.91856156 + H 6 5 4 2.099211656330 110.68741549 92.80191982 + H 7 6 5 2.098436816356 111.60773813 87.75565080 + H 7 6 5 2.099675290120 109.90198867 204.11016629 + H 8 7 6 2.103507681149 106.97083406 313.60281887 + H 9 8 7 2.110049831161 109.21989288 163.12423596 + H 9 8 7 2.100353879871 109.35502740 48.51134377 + H 10 1 2 2.082430867771 120.15510750 178.24097758 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5549 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13935 + la=0 lb=0: 1858 shell pairs + la=1 lb=0: 2096 shell pairs + la=1 lb=1: 614 shell pairs + la=2 lb=0: 590 shell pairs + la=2 lb=1: 338 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.72 + MB left = 4085.28 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.366612352055 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.175e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110244 +Total number of batches ... 1736 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4240 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8614855535105335 0.00e+00 4.16e-04 3.15e-03 1.16e-02 0.700 0.3 + 2 -389.8618224965730406 -3.37e-04 3.75e-04 2.88e-03 9.00e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8620810400806249 -2.59e-04 2.89e-04 2.18e-03 6.54e-03 0.700 0.2 + 4 -389.8622641687034047 -1.83e-04 7.15e-04 5.24e-03 4.65e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8626929202621341 -4.29e-04 2.72e-05 1.31e-04 7.54e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8626931172723289 -1.97e-07 2.11e-05 1.32e-04 2.51e-05 0.3 + 7 -389.8626931450686470 -2.78e-08 8.20e-06 8.81e-05 1.36e-05 0.3 + 8 -389.8626931651144787 -2.00e-08 5.67e-06 2.49e-05 5.90e-06 0.4 + 9 -389.8626931697174314 -4.60e-09 1.61e-06 1.52e-05 3.05e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86269316088033 Eh -10608.70322 eV + +Components: +Nuclear Repulsion : 556.36661235205543 Eh 15139.50520 eV +Electronic Energy : -946.22930551293575 Eh -25748.20842 eV +One Electron Energy: -1628.47370554028589 Eh -44313.02236 eV +Two Electron Energy: 682.24440002735014 Eh 18564.81394 eV + +Virial components: +Potential Energy : -774.87992542876555 Eh -21085.55474 eV +Kinetic Energy : 385.01723226788528 Eh 10476.85152 eV +Virial Ratio : 2.01258504941312 + +DFT components: +N(Alpha) : 37.999972853678 electrons +N(Beta) : 37.999972853678 electrons +N(Total) : 75.999945707355 electrons +E(X) : -57.076380792768 Eh +E(C) : -2.517777271842 Eh +E(XC) : -59.594158064610 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.6030e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5245e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6143e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.5412e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.0505e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1710e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 3 sec +Finished LeanSCF after 3.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028179831 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.890872992209 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000583611 0.000226342 -0.000196356 + 2 C : -0.000285127 0.000545311 -0.000076227 + 3 C : 0.000019932 0.000330214 0.000187594 + 4 C : 0.000375103 0.000436334 -0.000055738 + 5 C : 0.000532967 0.000081716 0.000047066 + 6 C : 0.000446559 -0.000307924 -0.000169439 + 7 C : 0.000226742 -0.000499474 -0.000236687 + 8 C : -0.000024291 -0.000243275 0.000238987 + 9 C : -0.000355326 -0.000378916 0.000314002 + 10 C : -0.000594379 -0.000169438 -0.000021377 + 11 H : -0.000116326 0.000047528 -0.000072209 + 12 H : -0.000072967 0.000152526 -0.000065649 + 13 H : -0.000082296 0.000150555 0.000009483 + 14 H : 0.000012778 0.000127206 0.000120191 + 15 H : 0.000099571 0.000137728 0.000009325 + 16 H : 0.000107488 0.000106758 -0.000052579 + 17 H : 0.000128174 0.000032655 -0.000009080 + 18 H : 0.000144236 0.000023602 0.000036411 + 19 H : 0.000109755 -0.000090456 -0.000022282 + 20 H : 0.000099002 -0.000072662 -0.000072158 + 21 H : 0.000063543 -0.000123627 -0.000113406 + 22 H : 0.000047811 -0.000170217 -0.000061637 + 23 H : 0.000015031 -0.000085827 0.000107407 + 24 H : -0.000093098 -0.000085467 0.000116126 + 25 H : -0.000086461 -0.000120171 0.000064318 + 26 H : -0.000134810 -0.000051021 -0.000026086 + +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 ... 0.0018835543 +RMS gradient ... 0.0002132705 +MAX gradient ... 0.0005943791 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.001346422 -0.001117204 0.000803937 + 2 C : -0.003268182 0.000525963 -0.000628522 + 3 C : 0.003120284 0.000817749 -0.001541389 + 4 C : -0.002109833 -0.002437497 0.001258341 + 5 C : -0.002050800 -0.000123714 0.000432172 + 6 C : -0.000364275 0.000291505 0.000640959 + 7 C : 0.000885614 0.003387789 0.000002521 + 8 C : -0.001301790 -0.003354372 -0.001227630 + 9 C : 0.000259672 0.001673273 -0.001285604 + 10 C : 0.001045881 0.001538584 -0.000644311 + 11 H : 0.000236073 -0.000121073 0.000358284 + 12 H : 0.001075456 -0.000011627 0.000089931 + 13 H : 0.000576214 -0.000490003 0.000644101 + 14 H : -0.000488489 -0.000001259 0.000556430 + 15 H : -0.000316949 0.000358906 -0.001091779 + 16 H : 0.000305588 0.000192428 0.000260290 + 17 H : -0.000152098 0.000184638 0.000173788 + 18 H : 0.000300594 -0.000321744 -0.000369170 + 19 H : -0.000080461 0.000066028 -0.000049944 + 20 H : 0.000060036 -0.000988790 0.000037652 + 21 H : -0.000848291 -0.000580486 0.000598158 + 22 H : 0.000267473 -0.000208500 -0.000769819 + 23 H : 0.000257846 0.001086324 0.000722527 + 24 H : 0.000088834 0.000155091 0.000407156 + 25 H : 0.000549049 -0.000365702 0.000214270 + 26 H : 0.000606131 -0.000156309 0.000407652 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0001456804 0.0003426050 0.0003835993 + +Norm of the Cartesian gradient ... 0.0095406470 +RMS gradient ... 0.0010802656 +MAX gradient ... 0.0033877893 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.426 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.098 sec ( 6.9%) +RI-J Coulomb gradient .... 0.289 sec ( 20.3%) +XC gradient .... 0.995 sec ( 69.8%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.890872992 Eh +Current gradient norm .... 0.009540647 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.984430786 +Lowest eigenvalues of augmented Hessian: + -0.000527686 0.002811024 0.014329892 0.016122732 0.021911662 +Length of the computed step .... 0.178552585 +The final length of the internal step .... 0.178552585 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0149313172 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0293029296 RMS(Int)= 0.0149278124 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000272255 +Previously predicted energy change .... -0.000298106 +Actually observed energy change .... -0.000434295 +Ratio of predicted to observed change .... 1.456844708 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004342948 0.0000050000 NO + RMS gradient 0.0006009795 0.0001000000 NO + MAX gradient 0.0031642533 0.0003000000 NO + RMS step 0.0149313172 0.0020000000 NO + MAX step 0.0444916329 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0096 Max(Angles) 0.76 + Max(Dihed) 2.55 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5002 -0.001564 0.0030 1.5032 + 2. B(C 2,C 1) 1.5622 -0.000367 -0.0037 1.5585 + 3. B(C 3,C 2) 1.5437 -0.003164 0.0096 1.5534 + 4. B(C 4,C 3) 1.5280 -0.000853 0.0013 1.5293 + 5. B(C 5,C 4) 1.5461 -0.000878 -0.0006 1.5455 + 6. B(C 6,C 5) 1.5420 -0.001647 0.0054 1.5475 + 7. B(C 7,C 2) 1.5626 -0.000528 -0.0050 1.5576 + 8. B(C 7,C 6) 1.5347 -0.001431 0.0042 1.5389 + 9. B(C 8,C 7) 1.5331 -0.002591 0.0037 1.5368 + 10. B(C 9,C 8) 1.5019 -0.001230 0.0024 1.5044 + 11. B(C 9,C 0) 1.3446 -0.001543 0.0009 1.3455 + 12. B(H 10,C 0) 1.1032 -0.000430 0.0005 1.1037 + 13. B(H 11,C 1) 1.1132 0.000278 -0.0004 1.1128 + 14. B(H 12,C 1) 1.1139 -0.000184 0.0005 1.1144 + 15. B(H 13,C 2) 1.1124 0.000513 -0.0009 1.1115 + 16. B(H 14,C 3) 1.1107 -0.000044 -0.0003 1.1104 + 17. B(H 15,C 3) 1.1129 -0.000296 0.0000 1.1130 + 18. B(H 16,C 4) 1.1095 -0.000134 0.0006 1.1101 + 19. B(H 17,C 4) 1.1113 -0.000286 0.0000 1.1113 + 20. B(H 18,C 5) 1.1107 -0.000107 -0.0000 1.1107 + 21. B(H 19,C 5) 1.1109 0.000054 -0.0004 1.1105 + 22. B(H 20,C 6) 1.1104 -0.000374 0.0000 1.1104 + 23. B(H 21,C 6) 1.1111 0.000176 -0.0008 1.1103 + 24. B(H 22,C 7) 1.1131 0.000435 -0.0008 1.1124 + 25. B(H 23,C 8) 1.1166 0.000391 -0.0007 1.1158 + 26. B(H 24,C 8) 1.1115 0.000344 -0.0005 1.1109 + 27. B(H 25,C 9) 1.1020 -0.000507 0.0006 1.1026 + 28. A(C 1,C 0,H 10) 116.82 -0.000120 0.08 116.90 + 29. A(C 9,C 0,H 10) 119.73 -0.000092 -0.00 119.73 + 30. A(C 1,C 0,C 9) 123.42 0.000212 -0.05 123.37 + 31. A(H 11,C 1,H 12) 104.30 0.000366 -0.35 103.94 + 32. A(C 2,C 1,H 12) 108.73 -0.000612 0.29 109.02 + 33. A(C 2,C 1,H 11) 109.20 -0.000593 0.73 109.93 + 34. A(C 0,C 1,H 11) 109.02 0.000856 -0.47 108.55 + 35. A(C 0,C 1,C 2) 116.33 -0.000792 0.21 116.54 + 36. A(C 0,C 1,H 12) 108.58 0.000904 -0.48 108.10 + 37. A(C 7,C 2,H 13) 105.96 -0.000074 0.22 106.18 + 38. A(C 1,C 2,H 13) 107.33 -0.000226 0.41 107.74 + 39. A(C 3,C 2,H 13) 108.21 0.000315 -0.66 107.55 + 40. A(C 1,C 2,C 7) 114.87 0.000236 -0.13 114.74 + 41. A(C 1,C 2,C 3) 110.11 -0.000110 -0.05 110.06 + 42. A(C 3,C 2,C 7) 110.05 -0.000126 0.21 110.25 + 43. A(H 14,C 3,H 15) 104.89 -0.000459 0.50 105.39 + 44. A(C 4,C 3,H 15) 108.05 -0.000065 0.26 108.31 + 45. A(C 2,C 3,H 14) 110.24 -0.000159 -0.08 110.16 + 46. A(C 2,C 3,C 4) 112.49 -0.000144 -0.05 112.44 + 47. A(C 4,C 3,H 14) 111.84 0.000309 -0.49 111.34 + 48. A(C 2,C 3,H 15) 109.00 0.000512 -0.09 108.91 + 49. A(C 5,C 4,H 16) 110.65 -0.000202 -0.33 110.31 + 50. A(C 3,C 4,H 16) 110.60 -0.000179 -0.02 110.58 + 51. A(C 3,C 4,C 5) 110.31 0.000241 0.25 110.56 + 52. A(H 16,C 4,H 17) 105.60 0.000122 -0.03 105.57 + 53. A(C 5,C 4,H 17) 110.11 -0.000355 0.31 110.42 + 54. A(C 3,C 4,H 17) 109.48 0.000368 -0.17 109.31 + 55. A(C 4,C 5,C 6) 111.52 -0.000731 0.24 111.75 + 56. A(H 18,C 5,H 19) 105.72 -0.000386 0.38 106.10 + 57. A(C 6,C 5,H 19) 109.77 -0.000037 -0.33 109.44 + 58. A(C 4,C 5,H 19) 110.69 0.000675 -0.46 110.23 + 59. A(C 6,C 5,H 18) 109.56 0.000210 0.31 109.87 + 60. A(C 4,C 5,H 18) 109.42 0.000293 -0.11 109.31 + 61. A(H 20,C 6,H 21) 105.23 -0.000759 0.62 105.85 + 62. A(C 5,C 6,H 21) 109.90 -0.000808 0.34 110.24 + 63. A(C 7,C 6,H 20) 109.03 -0.000336 0.07 109.10 + 64. A(C 5,C 6,H 20) 111.61 0.001033 -0.72 110.89 + 65. A(C 7,C 6,H 21) 110.82 0.000913 -0.44 110.38 + 66. A(C 5,C 6,C 7) 110.16 -0.000043 0.14 110.29 + 67. A(C 8,C 7,H 22) 106.85 0.000556 -0.35 106.50 + 68. A(C 6,C 7,H 22) 106.97 0.000515 -0.66 106.31 + 69. A(C 2,C 7,H 22) 106.25 -0.000877 0.76 107.02 + 70. A(C 6,C 7,C 8) 113.97 0.000065 -0.16 113.80 + 71. A(C 2,C 7,C 8) 112.63 -0.000081 -0.03 112.61 + 72. A(C 2,C 7,C 6) 109.68 -0.000193 0.43 110.11 + 73. A(H 23,C 8,H 24) 105.19 -0.000069 0.06 105.24 + 74. A(C 7,C 8,C 9) 112.44 -0.000296 -0.01 112.43 + 75. A(C 9,C 8,H 24) 111.05 0.000749 -0.37 110.68 + 76. A(C 7,C 8,H 24) 109.36 -0.000652 0.38 109.74 + 77. A(C 9,C 8,H 23) 109.33 0.000125 -0.08 109.25 + 78. A(C 7,C 8,H 23) 109.22 0.000155 0.02 109.24 + 79. A(C 0,C 9,C 8) 121.26 0.000468 -0.12 121.14 + 80. A(C 8,C 9,H 25) 118.58 -0.000792 0.34 118.91 + 81. A(C 0,C 9,H 25) 120.16 0.000321 -0.20 119.95 + 82. D(C 2,C 1,C 0,H 10) -166.98 0.000158 -0.41 -167.39 + 83. D(H 11,C 1,C 0,H 10) -43.01 -0.000523 0.34 -42.67 + 84. D(H 11,C 1,C 0,C 9) 138.85 -0.000532 -0.26 138.59 + 85. D(C 2,C 1,C 0,C 9) 14.88 0.000149 -1.01 13.87 + 86. D(H 12,C 1,C 0,C 9) -108.11 0.000804 -1.15 -109.26 + 87. D(C 7,C 2,C 1,H 12) 128.39 -0.000132 1.38 129.76 + 88. D(C 3,C 2,C 1,C 0) 130.38 -0.000344 1.77 132.15 + 89. D(C 3,C 2,C 1,H 11) 6.51 -0.000408 1.63 8.14 + 90. D(C 7,C 2,C 1,H 11) -118.39 -0.000330 1.49 -116.90 + 91. D(C 3,C 2,C 1,H 12) -106.71 -0.000210 1.52 -105.20 + 92. D(C 7,C 2,C 1,C 0) 5.48 -0.000266 1.63 7.11 + 93. D(H 14,C 3,C 2,C 1) 77.02 -0.000441 2.36 79.38 + 94. D(C 4,C 3,C 2,C 7) -29.80 -0.000134 1.56 -28.24 + 95. D(C 4,C 3,C 2,C 1) -157.41 -0.000265 1.62 -155.79 + 96. D(C 4,C 3,C 2,H 13) 85.56 -0.000114 1.55 87.11 + 97. D(H 14,C 3,C 2,H 13) -40.01 -0.000290 2.29 -37.72 + 98. D(H 14,C 3,C 2,C 7) -155.36 -0.000310 2.30 -153.07 + 99. D(H 16,C 4,C 3,H 14) -47.94 0.000379 -1.19 -49.13 + 100. D(C 5,C 4,C 3,H 15) -55.73 0.000168 -0.43 -56.16 + 101. D(H 16,C 4,C 3,C 2) -172.63 0.000461 -0.66 -173.30 + 102. D(C 5,C 4,C 3,H 14) -170.67 0.000592 -0.92 -171.59 + 103. D(C 5,C 4,C 3,C 2) 64.63 0.000674 -0.39 64.24 + 104. D(H 16,C 4,C 3,H 15) 67.01 -0.000045 -0.70 66.30 + 105. D(H 18,C 5,C 4,H 17) -30.14 0.000309 -1.72 -31.86 + 106. D(H 18,C 5,C 4,H 16) 86.22 0.000125 -1.77 84.45 + 107. D(H 18,C 5,C 4,C 3) -151.08 -0.000075 -1.85 -152.93 + 108. D(C 6,C 5,C 4,H 17) 91.23 0.000294 -1.27 89.95 + 109. D(C 6,C 5,C 4,H 16) -152.41 0.000110 -1.33 -153.74 + 110. D(C 6,C 5,C 4,C 3) -29.71 -0.000090 -1.41 -31.12 + 111. D(C 7,C 6,C 5,H 18) 87.79 -0.000301 2.10 89.89 + 112. D(C 7,C 6,C 5,C 4) -33.50 -0.000333 1.90 -31.60 + 113. D(H 20,C 6,C 5,H 19) -35.28 -0.000430 2.25 -33.03 + 114. D(H 20,C 6,C 5,H 18) -150.95 -0.000064 1.81 -149.15 + 115. D(H 20,C 6,C 5,C 4) 87.76 -0.000096 1.61 89.36 + 116. D(C 7,C 6,C 5,H 19) -156.54 -0.000667 2.55 -153.99 + 117. D(C 8,C 7,C 6,H 20) 72.96 -0.000539 0.25 73.21 + 118. D(C 8,C 7,C 6,C 5) -164.25 0.000499 -0.51 -164.76 + 119. D(C 2,C 7,C 6,H 21) -169.73 0.000278 -0.47 -170.20 + 120. D(C 2,C 7,C 6,H 20) -54.35 -0.000322 0.07 -54.29 + 121. D(C 2,C 7,C 6,C 5) 68.43 0.000716 -0.69 67.74 + 122. D(C 8,C 7,C 2,H 13) 81.20 -0.000297 -0.62 80.58 + 123. D(C 8,C 7,C 2,C 3) -162.04 -0.000031 -1.17 -163.21 + 124. D(C 8,C 7,C 2,C 1) -37.11 -0.000101 -1.16 -38.27 + 125. D(C 6,C 7,C 2,H 13) -150.75 -0.000429 -0.52 -151.26 + 126. D(C 6,C 7,C 2,C 3) -33.98 -0.000163 -1.07 -35.04 + 127. D(C 8,C 7,C 6,H 21) -42.41 0.000061 -0.29 -42.70 + 128. D(C 6,C 7,C 2,C 1) 90.95 -0.000233 -1.05 89.90 + 129. D(H 23,C 8,C 7,H 22) 45.20 -0.000680 0.82 46.02 + 130. D(H 23,C 8,C 7,C 6) 163.12 0.000364 -0.30 162.82 + 131. D(H 23,C 8,C 7,C 2) -71.11 0.000085 0.12 -70.99 + 132. D(C 9,C 8,C 7,H 22) 166.74 -0.000608 0.73 167.48 + 133. D(C 9,C 8,C 7,C 6) -75.33 0.000436 -0.39 -75.72 + 134. D(C 9,C 8,C 7,C 2) 50.44 0.000156 0.03 50.47 + 135. D(H 25,C 9,C 8,H 23) -90.36 -0.000202 0.00 -90.36 + 136. D(H 25,C 9,C 8,C 7) 148.16 -0.000290 0.03 148.19 + 137. D(C 0,C 9,C 8,H 24) -155.61 0.000011 0.56 -155.05 + 138. D(C 0,C 9,C 8,H 23) 88.77 -0.000410 0.75 89.52 + 139. D(C 0,C 9,C 8,C 7) -32.72 -0.000498 0.78 -31.93 + 140. D(H 25,C 9,C 0,H 10) 0.15 -0.000191 0.00 0.15 + 141. D(H 25,C 9,C 0,C 1) 178.24 -0.000182 0.62 178.86 + 142. D(C 8,C 9,C 0,H 10) -178.97 0.000030 -0.76 -179.73 + 143. D(C 8,C 9,C 0,C 1) -0.87 0.000039 -0.15 -1.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.547 %) +Internal coordinates : 0.000 s ( 0.648 %) +B/P matrices and projection : 0.002 s (42.235 %) +Hessian update/contruction : 0.000 s ( 8.018 %) +Making the step : 0.001 s (29.723 %) +Converting the step to Cartesian: 0.000 s ( 3.644 %) +Storing new data : 0.000 s ( 0.729 %) +Checking convergence : 0.000 s ( 1.033 %) +Final printing : 0.001 s (13.404 %) +Total time : 0.005 s + +Time for energy+gradient : 7.528 s +Time for complete geometry iter : 8.062 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.404372 0.693807 -0.554310 + C -1.244451 1.580573 -0.197336 + C -0.051469 0.902963 0.541809 + C 1.290136 1.306213 -0.129236 + C 2.397624 0.281317 0.119838 + C 2.041695 -1.072173 -0.535959 + C 0.512974 -1.310702 -0.562649 + C -0.151211 -0.647118 0.656717 + C -1.586352 -1.129602 0.920651 + C -2.578015 -0.539228 -0.044446 + H -3.149245 1.105112 -1.257194 + H -0.882574 2.080042 -1.123615 + H -1.629240 2.419460 0.427243 + H -0.035066 1.290452 1.583458 + H 1.595666 2.320413 0.203980 + H 1.132730 1.391036 -1.227758 + H 3.368621 0.654243 -0.268007 + H 2.542384 0.155495 1.214498 + H 2.542108 -1.892868 0.020568 + H 2.440616 -1.114279 -1.571451 + H 0.063927 -0.897914 -1.490580 + H 0.293935 -2.399062 -0.577893 + H 0.450984 -0.947185 1.542534 + H -1.879862 -0.857342 1.962201 + H -1.620817 -2.239509 0.888318 + H -3.460729 -1.134142 -0.331891 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.543604 1.311104 -1.047494 + 1 C 6.0000 0 12.011 -2.351671 2.986851 -0.372911 + 2 C 6.0000 0 12.011 -0.097262 1.706353 1.023870 + 3 C 6.0000 0 12.011 2.438003 2.468385 -0.244221 + 4 C 6.0000 0 12.011 4.530853 0.531612 0.226461 + 5 C 6.0000 0 12.011 3.858244 -2.026114 -1.012815 + 6 C 6.0000 0 12.011 0.969381 -2.476869 -1.063253 + 7 C 6.0000 0 12.011 -0.285746 -1.222876 1.241015 + 8 C 6.0000 0 12.011 -2.997772 -2.134638 1.739777 + 9 C 6.0000 0 12.011 -4.871742 -1.018992 -0.083991 + 10 H 1.0000 0 1.008 -5.951211 2.088360 -2.375752 + 11 H 1.0000 0 1.008 -1.667823 3.930710 -2.123325 + 12 H 1.0000 0 1.008 -3.078818 4.572117 0.807372 + 13 H 1.0000 0 1.008 -0.066265 2.438600 2.992302 + 14 H 1.0000 0 1.008 3.015372 4.384945 0.385466 + 15 H 1.0000 0 1.008 2.140550 2.628676 -2.320126 + 16 H 1.0000 0 1.008 6.365770 1.236339 -0.506459 + 17 H 1.0000 0 1.008 4.804410 0.293843 2.295069 + 18 H 1.0000 0 1.008 4.803887 -3.577003 0.038869 + 19 H 1.0000 0 1.008 4.612095 -2.105681 -2.969612 + 20 H 1.0000 0 1.008 0.120804 -1.696812 -2.816788 + 21 H 1.0000 0 1.008 0.555457 -4.533569 -1.092060 + 22 H 1.0000 0 1.008 0.852236 -1.789920 2.914967 + 23 H 1.0000 0 1.008 -3.552424 -1.620142 3.708023 + 24 H 1.0000 0 1.008 -3.062901 -4.232058 1.678678 + 25 H 1.0000 0 1.008 -6.539831 -2.143219 -0.627184 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503064225974 0.00000000 0.00000000 + C 2 1 0 1.558427942749 116.54255950 0.00000000 + C 3 2 1 1.553323560380 110.08369434 132.13084097 + C 4 3 2 1.529372443571 112.40280526 204.18632700 + C 5 4 3 1.545538890683 110.54840624 64.20487434 + C 6 5 4 1.547448169180 111.70427006 328.86847482 + C 7 6 5 1.538940928672 110.25689630 328.40861332 + C 8 7 6 1.536907214861 113.81042519 195.23498573 + C 1 2 3 1.345542984511 123.38319050 13.85753491 + H 1 2 3 1.103654910902 116.88626287 192.60501330 + H 2 1 3 1.112842074837 108.54538722 124.72397600 + H 2 1 3 1.114402274912 108.10509109 236.87450178 + H 3 2 1 1.111507666311 107.70986204 249.12276383 + H 4 3 2 1.110397758583 110.18943100 79.36437610 + H 4 3 2 1.112978457676 108.90674342 324.21666445 + H 5 4 3 1.110104053526 110.57157886 186.68038981 + H 5 4 3 1.111335955540 109.30602035 302.46881393 + H 6 5 4 1.110709611652 109.31227861 207.06193776 + H 6 5 4 1.110475306274 110.25140739 90.79500828 + H 7 6 5 1.110447335191 110.89174928 89.35862816 + H 7 6 5 1.110286529555 110.25691603 206.26304782 + H 8 7 6 1.112362790982 106.32041903 312.15532250 + H 9 8 7 1.115840892213 109.22757945 162.83412420 + H 9 8 7 1.110912852071 109.73186361 47.95129751 + H 10 1 2 1.102603198256 119.93177980 178.86089390 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.840379748786 0.00000000 0.00000000 + C 2 1 0 2.945002011245 116.54255950 0.00000000 + C 3 2 1 2.935356126486 110.08369434 132.13084097 + C 4 3 2 2.890095075115 112.40280526 204.18632700 + C 5 4 3 2.920645232716 110.54840624 64.20487434 + C 6 5 4 2.924253246189 111.70427006 328.86847482 + C 7 6 5 2.908176891473 110.25689630 328.40861332 + C 8 7 6 2.904333729335 113.81042519 195.23498573 + C 1 2 3 2.542707742145 123.38319050 13.85753491 + H 1 2 3 2.085605527962 116.88626287 192.60501330 + H 2 1 3 2.102966751746 108.54538722 124.72397600 + H 2 1 3 2.105915102602 108.10509109 236.87450178 + H 3 2 1 2.100445085081 107.70986204 249.12276383 + H 4 3 2 2.098347663443 110.18943100 79.36437610 + H 4 3 2 2.103224477962 108.90674342 324.21666445 + H 5 4 3 2.097792641321 110.57157886 186.68038981 + H 5 4 3 2.100120598751 109.30602035 302.46881393 + H 6 5 4 2.098936980336 109.31227861 207.06193776 + H 6 5 4 2.098494207341 110.25140739 90.79500828 + H 7 6 5 2.098441349653 110.89174928 89.35862816 + H 7 6 5 2.098137471040 110.25691603 206.26304782 + H 8 7 6 2.102061036520 106.32041903 312.15532250 + H 9 8 7 2.108633695314 109.22757945 162.83412420 + H 9 8 7 2.099321049068 109.73186361 47.95129751 + H 10 1 2 2.083618079090 119.93177980 178.86089390 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5549 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13926 + la=0 lb=0: 1858 shell pairs + la=1 lb=0: 2096 shell pairs + la=1 lb=1: 614 shell pairs + la=2 lb=0: 590 shell pairs + la=2 lb=1: 338 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.72 + MB left = 4085.28 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.670345108763 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.266e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110251 +Total number of batches ... 1739 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4240 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8621691857798623 0.00e+00 4.07e-04 2.52e-03 8.47e-03 0.700 0.3 + 2 -389.8624186546024930 -2.49e-04 3.63e-04 2.31e-03 6.56e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8626099141514487 -1.91e-04 2.78e-04 1.76e-03 4.77e-03 0.700 0.2 + 4 -389.8627452512691889 -1.35e-04 6.84e-04 4.22e-03 3.39e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8630622640125694 -3.17e-04 2.48e-05 1.08e-04 6.23e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8630624133526226 -1.49e-07 2.00e-05 1.49e-04 1.50e-05 0.3 + 7 -389.8630624189011087 -5.55e-09 8.15e-06 8.77e-05 1.69e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86306245226785 Eh -10608.71327 eV + +Components: +Nuclear Repulsion : 555.67034510876329 Eh 15120.55880 eV +Electronic Energy : -945.53340756103114 Eh -25729.27207 eV +One Electron Energy: -1627.09355510673413 Eh -44275.46656 eV +Two Electron Energy: 681.56014754570299 Eh 18546.19449 eV + +Virial components: +Potential Energy : -774.84768557218979 Eh -21084.67745 eV +Kinetic Energy : 384.98462311992193 Eh 10475.96418 eV +Virial Ratio : 2.01267177710323 + +DFT components: +N(Alpha) : 37.999997814975 electrons +N(Beta) : 37.999997814975 electrons +N(Total) : 75.999995629950 electrons +E(X) : -57.068976634328 Eh +E(C) : -2.516907033504 Eh +E(XC) : -59.585883667832 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 5.5485e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.7690e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.1481e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.2341e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.6914e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7137e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028127012 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.891189464511 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.3 sec) +Dispersion correction ... done ( 0.1 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000581039 0.000225443 -0.000198074 + 2 C : -0.000285898 0.000543524 -0.000083795 + 3 C : 0.000018996 0.000331211 0.000187696 + 4 C : 0.000374774 0.000438357 -0.000047580 + 5 C : 0.000533403 0.000080065 0.000048512 + 6 C : 0.000445828 -0.000307342 -0.000175158 + 7 C : 0.000225773 -0.000503757 -0.000235753 + 8 C : -0.000025940 -0.000242396 0.000240107 + 9 C : -0.000352210 -0.000376400 0.000316234 + 10 C : -0.000592745 -0.000168074 -0.000018025 + 11 H : -0.000115861 0.000046925 -0.000072383 + 12 H : -0.000074078 0.000152074 -0.000068902 + 13 H : -0.000082110 0.000150019 0.000006805 + 14 H : 0.000012297 0.000127233 0.000119685 + 15 H : 0.000100074 0.000136566 0.000012422 + 16 H : 0.000106683 0.000109147 -0.000051094 + 17 H : 0.000127497 0.000031807 -0.000008585 + 18 H : 0.000144214 0.000022970 0.000036644 + 19 H : 0.000108970 -0.000089688 -0.000023991 + 20 H : 0.000099053 -0.000071881 -0.000073594 + 21 H : 0.000063360 -0.000125279 -0.000114098 + 22 H : 0.000047311 -0.000169920 -0.000060481 + 23 H : 0.000014521 -0.000085967 0.000107114 + 24 H : -0.000092498 -0.000084472 0.000116743 + 25 H : -0.000085932 -0.000119500 0.000064849 + 26 H : -0.000134444 -0.000050665 -0.000025299 + +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 ... 0.0018828442 +RMS gradient ... 0.0002131901 +MAX gradient ... 0.0005927454 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000103413 -0.000186729 0.000157547 + 2 C : 0.000708908 -0.000236070 -0.000067682 + 3 C : -0.001562831 -0.000826804 0.000138292 + 4 C : 0.000033626 -0.000248231 -0.000371957 + 5 C : -0.001409876 -0.000560933 0.000904881 + 6 C : 0.001593641 0.000330852 0.000031652 + 7 C : -0.000356623 0.000137653 -0.001201895 + 8 C : -0.000583128 0.000831674 0.000138708 + 9 C : 0.000846882 0.000284344 0.000299217 + 10 C : -0.000118321 0.000675447 -0.000103625 + 11 H : 0.000038025 -0.000300270 -0.000096759 + 12 H : -0.000120846 0.000256953 0.000153594 + 13 H : -0.000071693 -0.000343994 0.000369837 + 14 H : 0.000483897 0.000039918 0.000023458 + 15 H : 0.000246373 0.000064728 -0.000459497 + 16 H : -0.000042695 0.000096495 0.000122334 + 17 H : 0.000146365 0.000035518 -0.000071901 + 18 H : 0.000346316 0.000162349 -0.000310962 + 19 H : 0.000018016 0.000223101 0.000305432 + 20 H : -0.000288412 -0.000354708 -0.000036727 + 21 H : -0.000042854 0.000067975 0.000410030 + 22 H : -0.000026980 -0.000012199 0.000008255 + 23 H : 0.000016654 -0.000129569 -0.000116478 + 24 H : 0.000022935 0.000117239 -0.000016482 + 25 H : -0.000210871 -0.000064132 0.000048081 + 26 H : 0.000230079 -0.000060607 -0.000257355 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002712354 0.0002388567 0.0003146944 + +Norm of the Cartesian gradient ... 0.0039729031 +RMS gradient ... 0.0004498427 +MAX gradient ... 0.0015936412 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.760 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.073 sec ( 4.1%) +RI-J Coulomb gradient .... 0.321 sec ( 18.2%) +XC gradient .... 1.308 sec ( 74.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.891189465 Eh +Current gradient norm .... 0.003972903 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.983194019 +Lowest eigenvalues of augmented Hessian: + -0.000157145 0.002441556 0.010984188 0.016126153 0.022487488 +Length of the computed step .... 0.185684354 +The final length of the internal step .... 0.185684354 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0155277058 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0355698780 RMS(Int)= 0.0154957093 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000081281 +Previously predicted energy change .... -0.000272255 +Actually observed energy change .... -0.000316472 +Ratio of predicted to observed change .... 1.162413176 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003164723 0.0000050000 NO + RMS gradient 0.0002288979 0.0001000000 NO + MAX gradient 0.0008946126 0.0003000000 NO + RMS step 0.0155277058 0.0020000000 NO + MAX step 0.0425499243 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0028 Max(Angles) 0.34 + Max(Dihed) 2.44 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) 1.5031 -0.000282 0.0012 1.5043 + 2. B(C 2,C 1) 1.5584 -0.000801 0.0002 1.5586 + 3. B(C 3,C 2) 1.5533 0.000231 0.0028 1.5561 + 4. B(C 4,C 3) 1.5294 -0.000172 0.0006 1.5300 + 5. B(C 5,C 4) 1.5455 -0.000484 -0.0000 1.5455 + 6. B(C 6,C 5) 1.5474 0.000555 0.0013 1.5487 + 7. B(C 7,C 2) 1.5575 -0.000895 -0.0009 1.5566 + 8. B(C 7,C 6) 1.5389 0.000299 0.0003 1.5392 + 9. B(C 8,C 7) 1.5369 -0.000695 0.0017 1.5386 + 10. B(C 9,C 8) 1.5044 0.000098 0.0010 1.5054 + 11. B(C 9,C 0) 1.3455 -0.000700 0.0008 1.3463 + 12. B(H 10,C 0) 1.1037 -0.000075 0.0002 1.1039 + 13. B(H 11,C 1) 1.1128 -0.000052 -0.0000 1.1128 + 14. B(H 12,C 1) 1.1144 -0.000025 0.0002 1.1146 + 15. B(H 13,C 2) 1.1115 0.000044 -0.0003 1.1112 + 16. B(H 14,C 3) 1.1104 -0.000010 -0.0001 1.1103 + 17. B(H 15,C 3) 1.1130 -0.000112 0.0003 1.1132 + 18. B(H 16,C 4) 1.1101 0.000163 -0.0001 1.1100 + 19. B(H 17,C 4) 1.1113 -0.000276 0.0005 1.1118 + 20. B(H 18,C 5) 1.1107 -0.000003 -0.0000 1.1107 + 21. B(H 19,C 5) 1.1105 -0.000056 0.0000 1.1105 + 22. B(H 20,C 6) 1.1104 -0.000298 0.0004 1.1109 + 23. B(H 21,C 6) 1.1103 0.000017 -0.0002 1.1101 + 24. B(H 22,C 7) 1.1124 -0.000050 -0.0001 1.1122 + 25. B(H 23,C 8) 1.1158 0.000004 -0.0002 1.1156 + 26. B(H 24,C 8) 1.1109 0.000069 -0.0003 1.1106 + 27. B(H 25,C 9) 1.1026 -0.000085 0.0002 1.1029 + 28. A(C 1,C 0,H 10) 116.89 0.000314 -0.03 116.85 + 29. A(C 9,C 0,H 10) 119.72 -0.000153 0.02 119.74 + 30. A(C 1,C 0,C 9) 123.38 -0.000160 0.01 123.40 + 31. A(H 11,C 1,H 12) 103.94 0.000128 -0.14 103.80 + 32. A(C 2,C 1,H 12) 109.01 -0.000172 0.09 109.11 + 33. A(C 2,C 1,H 11) 109.94 0.000070 0.17 110.10 + 34. A(C 0,C 1,H 11) 108.55 0.000070 -0.13 108.41 + 35. A(C 0,C 1,C 2) 116.54 -0.000114 0.10 116.64 + 36. A(C 0,C 1,H 12) 108.11 0.000046 -0.11 107.99 + 37. A(C 7,C 2,H 13) 106.19 0.000160 -0.03 106.16 + 38. A(C 1,C 2,H 13) 107.71 0.000100 0.04 107.75 + 39. A(C 3,C 2,H 13) 107.55 -0.000258 -0.04 107.51 + 40. A(C 1,C 2,C 7) 114.75 0.000336 -0.23 114.52 + 41. A(C 1,C 2,C 3) 110.08 -0.000292 0.11 110.19 + 42. A(C 3,C 2,C 7) 110.22 -0.000062 0.16 110.38 + 43. A(H 14,C 3,H 15) 105.40 -0.000185 0.18 105.57 + 44. A(C 4,C 3,H 15) 108.31 0.000197 -0.00 108.31 + 45. A(C 2,C 3,H 14) 110.19 0.000298 -0.10 110.09 + 46. A(C 2,C 3,C 4) 112.40 -0.000220 -0.00 112.40 + 47. A(C 4,C 3,H 14) 111.34 -0.000171 -0.07 111.27 + 48. A(C 2,C 3,H 15) 108.91 0.000087 0.00 108.91 + 49. A(C 5,C 4,H 16) 110.33 -0.000333 -0.03 110.29 + 50. A(C 3,C 4,H 16) 110.57 -0.000083 0.12 110.70 + 51. A(C 3,C 4,C 5) 110.55 0.000358 0.02 110.57 + 52. A(H 16,C 4,H 17) 105.56 -0.000168 0.04 105.60 + 53. A(C 5,C 4,H 17) 110.41 0.000285 -0.01 110.40 + 54. A(C 3,C 4,H 17) 109.31 -0.000080 -0.14 109.17 + 55. A(C 4,C 5,C 6) 111.70 -0.000346 0.22 111.93 + 56. A(H 18,C 5,H 19) 106.10 0.000104 0.05 106.15 + 57. A(C 6,C 5,H 19) 109.45 -0.000413 -0.08 109.37 + 58. A(C 4,C 5,H 19) 110.25 0.000460 -0.34 109.91 + 59. A(C 6,C 5,H 18) 109.87 0.000315 0.15 110.01 + 60. A(C 4,C 5,H 18) 109.31 -0.000093 0.00 109.31 + 61. A(H 20,C 6,H 21) 105.85 0.000006 0.12 105.97 + 62. A(C 5,C 6,H 21) 110.26 0.000001 0.10 110.36 + 63. A(C 7,C 6,H 20) 109.10 -0.000034 -0.02 109.08 + 64. A(C 5,C 6,H 20) 110.89 0.000258 -0.29 110.60 + 65. A(C 7,C 6,H 21) 110.39 -0.000034 -0.09 110.30 + 66. A(C 5,C 6,C 7) 110.26 -0.000188 0.17 110.43 + 67. A(C 8,C 7,H 22) 106.50 -0.000015 -0.07 106.44 + 68. A(C 6,C 7,H 22) 106.32 -0.000116 -0.05 106.27 + 69. A(C 2,C 7,H 22) 107.01 0.000065 0.25 107.26 + 70. A(C 6,C 7,C 8) 113.81 -0.000011 -0.05 113.76 + 71. A(C 2,C 7,C 8) 112.64 -0.000150 -0.11 112.53 + 72. A(C 2,C 7,C 6) 110.06 0.000223 0.06 110.12 + 73. A(H 23,C 8,H 24) 105.24 -0.000018 0.11 105.34 + 74. A(C 7,C 8,C 9) 112.47 -0.000171 -0.04 112.43 + 75. A(C 9,C 8,H 24) 110.67 -0.000161 -0.03 110.64 + 76. A(C 7,C 8,H 24) 109.73 0.000181 0.09 109.82 + 77. A(C 9,C 8,H 23) 109.25 0.000043 -0.02 109.22 + 78. A(C 7,C 8,H 23) 109.23 0.000141 -0.10 109.13 + 79. A(C 0,C 9,C 8) 121.17 0.000076 -0.08 121.09 + 80. A(C 8,C 9,H 25) 118.90 0.000006 0.13 119.02 + 81. A(C 0,C 9,H 25) 119.93 -0.000082 -0.05 119.88 + 82. D(C 2,C 1,C 0,H 10) -167.39 0.000175 -0.75 -168.14 + 83. D(H 11,C 1,C 0,H 10) -42.67 0.000242 -0.56 -43.23 + 84. D(H 11,C 1,C 0,C 9) 138.58 0.000192 -0.67 137.91 + 85. D(C 2,C 1,C 0,C 9) 13.86 0.000125 -0.86 13.00 + 86. D(H 12,C 1,C 0,C 9) -109.27 0.000398 -0.96 -110.22 + 87. D(C 7,C 2,C 1,H 12) 129.77 -0.000236 1.56 131.34 + 88. D(C 3,C 2,C 1,C 0) 132.13 -0.000138 1.71 133.84 + 89. D(C 3,C 2,C 1,H 11) 8.12 -0.000204 1.68 9.80 + 90. D(C 7,C 2,C 1,H 11) -116.89 -0.000140 1.54 -115.36 + 91. D(C 3,C 2,C 1,H 12) -105.22 -0.000300 1.70 -103.51 + 92. D(C 7,C 2,C 1,C 0) 7.12 -0.000074 1.57 8.69 + 93. D(H 14,C 3,C 2,C 1) 79.36 -0.000167 1.95 81.31 + 94. D(C 4,C 3,C 2,C 7) -28.25 -0.000152 1.69 -26.55 + 95. D(C 4,C 3,C 2,C 1) -155.81 -0.000325 1.79 -154.02 + 96. D(C 4,C 3,C 2,H 13) 87.10 -0.000138 1.71 88.81 + 97. D(H 14,C 3,C 2,H 13) -37.72 0.000020 1.87 -35.85 + 98. D(H 14,C 3,C 2,C 7) -153.07 0.000007 1.85 -151.22 + 99. D(H 16,C 4,C 3,H 14) -49.13 0.000157 -0.03 -49.16 + 100. D(C 5,C 4,C 3,H 15) -56.17 0.000190 0.09 -56.08 + 101. D(H 16,C 4,C 3,C 2) -173.32 0.000060 0.15 -173.17 + 102. D(C 5,C 4,C 3,H 14) -171.61 0.000392 -0.08 -171.69 + 103. D(C 5,C 4,C 3,C 2) 64.20 0.000294 0.09 64.30 + 104. D(H 16,C 4,C 3,H 15) 66.31 -0.000044 0.15 66.46 + 105. D(H 18,C 5,C 4,H 17) -31.86 0.000258 -2.44 -34.30 + 106. D(H 18,C 5,C 4,H 16) 84.44 0.000023 -2.41 82.03 + 107. D(H 18,C 5,C 4,C 3) -152.94 -0.000066 -2.26 -155.20 + 108. D(C 6,C 5,C 4,H 17) 89.95 0.000363 -2.12 87.83 + 109. D(C 6,C 5,C 4,H 16) -153.75 0.000129 -2.09 -155.84 + 110. D(C 6,C 5,C 4,C 3) -31.13 0.000039 -1.94 -33.07 + 111. D(C 7,C 6,C 5,H 18) 89.90 -0.000229 2.20 92.09 + 112. D(C 7,C 6,C 5,C 4) -31.59 -0.000097 1.95 -29.64 + 113. D(H 20,C 6,C 5,H 19) -33.03 -0.000159 2.19 -30.84 + 114. D(H 20,C 6,C 5,H 18) -149.15 -0.000227 2.09 -147.06 + 115. D(H 20,C 6,C 5,C 4) 89.36 -0.000095 1.85 91.21 + 116. D(C 7,C 6,C 5,H 19) -153.98 -0.000161 2.29 -151.68 + 117. D(C 8,C 7,C 6,H 20) 73.22 -0.000024 -0.02 73.20 + 118. D(C 8,C 7,C 6,C 5) -164.77 0.000155 -0.28 -165.05 + 119. D(C 2,C 7,C 6,H 21) -170.22 0.000035 0.05 -170.17 + 120. D(C 2,C 7,C 6,H 20) -54.30 0.000003 0.13 -54.16 + 121. D(C 2,C 7,C 6,C 5) 67.72 0.000181 -0.13 67.59 + 122. D(C 8,C 7,C 2,H 13) 80.58 0.000283 -1.53 79.06 + 123. D(C 8,C 7,C 2,C 3) -163.21 0.000036 -1.51 -164.73 + 124. D(C 8,C 7,C 2,C 1) -38.27 -0.000148 -1.40 -39.67 + 125. D(C 6,C 7,C 2,H 13) -151.25 0.000331 -1.65 -152.90 + 126. D(C 6,C 7,C 2,C 3) -35.05 0.000084 -1.64 -36.68 + 127. D(C 8,C 7,C 6,H 21) -42.70 0.000008 -0.10 -42.80 + 128. D(C 6,C 7,C 2,C 1) 89.90 -0.000100 -1.52 88.37 + 129. D(H 23,C 8,C 7,H 22) 46.02 0.000078 0.86 46.88 + 130. D(H 23,C 8,C 7,C 6) 162.83 -0.000079 0.73 163.56 + 131. D(H 23,C 8,C 7,C 2) -70.99 0.000090 0.66 -70.33 + 132. D(C 9,C 8,C 7,H 22) 167.49 0.000118 0.73 168.22 + 133. D(C 9,C 8,C 7,C 6) -75.70 -0.000039 0.60 -75.09 + 134. D(C 9,C 8,C 7,C 2) 50.48 0.000130 0.53 51.01 + 135. D(H 25,C 9,C 8,H 23) -90.35 -0.000182 0.01 -90.35 + 136. D(H 25,C 9,C 8,C 7) 148.19 -0.000278 0.17 148.36 + 137. D(C 0,C 9,C 8,H 24) -155.05 -0.000198 0.21 -154.84 + 138. D(C 0,C 9,C 8,H 23) 89.53 -0.000110 0.12 89.65 + 139. D(C 0,C 9,C 8,C 7) -31.92 -0.000206 0.28 -31.64 + 140. D(H 25,C 9,C 0,H 10) 0.15 0.000052 -0.07 0.08 + 141. D(H 25,C 9,C 0,C 1) 178.86 0.000109 0.04 178.90 + 142. D(C 8,C 9,C 0,H 10) -179.74 -0.000021 -0.18 -179.92 + 143. D(C 8,C 9,C 0,C 1) -1.03 0.000036 -0.07 -1.09 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.618 %) +Internal coordinates : 0.000 s ( 0.733 %) +B/P matrices and projection : 0.002 s (47.964 %) +Hessian update/contruction : 0.000 s ( 8.512 %) +Making the step : 0.001 s (26.694 %) +Converting the step to Cartesian: 0.000 s ( 3.590 %) +Storing new data : 0.000 s ( 0.869 %) +Checking convergence : 0.000 s ( 1.042 %) +Final printing : 0.001 s ( 9.979 %) +Total time : 0.005 s + +Time for energy+gradient : 6.838 s +Time for complete geometry iter : 7.429 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.404393 0.680642 -0.560553 + C -1.239047 1.569827 -0.222035 + C -0.052957 0.905586 0.540042 + C 1.301385 1.313718 -0.108205 + C 2.396510 0.272315 0.132498 + C 2.034336 -1.062504 -0.557461 + C 0.505225 -1.307814 -0.565348 + C -0.148716 -0.642911 0.659305 + C -1.583275 -1.124939 0.936307 + C -2.579934 -0.545329 -0.031902 + H -3.150086 1.083826 -1.267612 + H -0.874100 2.043379 -1.160595 + H -1.622627 2.427960 0.376901 + H -0.057479 1.297107 1.579995 + H 1.611888 2.316703 0.252847 + H 1.157467 1.422751 -1.206704 + H 3.377241 0.642105 -0.232931 + H 2.523081 0.121245 1.226691 + H 2.551408 -1.897571 -0.038843 + H 2.413677 -1.064892 -1.601178 + H 0.048179 -0.896205 -1.490410 + H 0.287348 -2.396229 -0.575644 + H 0.460201 -0.944467 1.539834 + H -1.870833 -0.838536 1.975503 + H -1.618465 -2.234800 0.917157 + H -3.466036 -1.140969 -0.308167 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.543645 1.286226 -1.059291 + 1 C 6.0000 0 12.011 -2.341460 2.966542 -0.419586 + 2 C 6.0000 0 12.011 -0.100075 1.711310 1.020532 + 3 C 6.0000 0 12.011 2.459262 2.482567 -0.204479 + 4 C 6.0000 0 12.011 4.528748 0.514601 0.250386 + 5 C 6.0000 0 12.011 3.844338 -2.007841 -1.053449 + 6 C 6.0000 0 12.011 0.954737 -2.471411 -1.068353 + 7 C 6.0000 0 12.011 -0.281033 -1.214926 1.245906 + 8 C 6.0000 0 12.011 -2.991957 -2.125827 1.769364 + 9 C 6.0000 0 12.011 -4.875369 -1.030522 -0.060287 + 10 H 1.0000 0 1.008 -5.952800 2.048135 -2.395440 + 11 H 1.0000 0 1.008 -1.651809 3.861428 -2.193208 + 12 H 1.0000 0 1.008 -3.066320 4.588179 0.712240 + 13 H 1.0000 0 1.008 -0.108620 2.451178 2.985758 + 14 H 1.0000 0 1.008 3.046026 4.377934 0.477812 + 15 H 1.0000 0 1.008 2.187296 2.688610 -2.280341 + 16 H 1.0000 0 1.008 6.382061 1.213402 -0.440177 + 17 H 1.0000 0 1.008 4.767933 0.229121 2.318111 + 18 H 1.0000 0 1.008 4.821463 -3.585889 -0.073403 + 19 H 1.0000 0 1.008 4.561188 -2.012354 -3.025789 + 20 H 1.0000 0 1.008 0.091044 -1.693582 -2.816466 + 21 H 1.0000 0 1.008 0.543009 -4.528216 -1.087810 + 22 H 1.0000 0 1.008 0.869654 -1.784783 2.909864 + 23 H 1.0000 0 1.008 -3.535362 -1.584603 3.733159 + 24 H 1.0000 0 1.008 -3.058455 -4.223161 1.733176 + 25 H 1.0000 0 1.008 -6.549859 -2.156118 -0.582351 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504418741812 0.00000000 0.00000000 + C 2 1 0 1.558456340599 116.59306961 0.00000000 + C 3 2 1 1.555969602970 110.29929145 133.77572245 + C 4 3 2 1.530279903339 112.26353371 205.99260313 + C 5 4 3 1.545624666739 110.47565388 64.22198609 + C 6 5 4 1.548683144246 111.74211435 326.92591618 + C 7 6 5 1.539321887820 110.30295450 330.36032819 + C 8 7 6 1.538519082439 113.83015267 194.87505940 + C 1 2 3 1.346584478517 123.41843981 12.96453980 + H 1 2 3 1.103878933426 116.84120312 191.84482829 + H 2 1 3 1.112804524245 108.40762220 124.91042368 + H 2 1 3 1.114563053903 108.02287647 236.78411011 + H 3 2 1 1.111220678703 107.72001011 250.84940618 + H 4 3 2 1.110292129972 110.17506765 81.32245759 + H 4 3 2 1.113238718425 108.92118990 325.95578528 + H 5 4 3 1.110007624213 110.71953771 186.77932077 + H 5 4 3 1.111800609440 109.19249930 302.61774408 + H 6 5 4 1.110704894007 109.37648999 204.81041094 + H 6 5 4 1.110518062512 109.95968134 88.61224788 + H 7 6 5 1.110879075684 110.59609399 91.17527488 + H 7 6 5 1.110055351765 110.43557704 208.13292234 + H 8 7 6 1.112225897085 106.26926173 311.69437956 + H 9 8 7 1.115636092883 109.12393069 163.59795898 + H 9 8 7 1.110583917955 109.84899914 48.59009478 + H 10 1 2 1.102853043525 119.87506969 178.92440842 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842939412764 0.00000000 0.00000000 + C 2 1 0 2.945055675405 116.59306961 0.00000000 + C 3 2 1 2.940356422319 110.29929145 133.77572245 + C 4 3 2 2.891809925554 112.26353371 205.99260313 + C 5 4 3 2.920807325970 110.47565388 64.22198609 + C 6 5 4 2.926587010845 111.74211435 326.92591618 + C 7 6 5 2.908896799930 110.30295450 330.36032819 + C 8 7 6 2.907379717621 113.83015267 194.87505940 + C 1 2 3 2.544675880587 123.41843981 12.96453980 + H 1 2 3 2.086028869181 116.84120312 191.84482829 + H 2 1 3 2.102895791412 108.40762220 124.91042368 + H 2 1 3 2.106218930863 108.02287647 236.78411011 + H 3 2 1 2.099902757098 107.72001011 250.84940618 + H 4 3 2 2.098148054296 110.17506765 81.32245759 + H 4 3 2 2.103716299500 108.92118990 325.95578528 + H 5 4 3 2.097610416327 110.71953771 186.77932077 + H 5 4 3 2.100998667368 109.19249930 302.61774408 + H 6 5 4 2.098928065279 109.37648999 204.81041094 + H 6 5 4 2.098575004921 109.95968134 88.61224788 + H 7 6 5 2.099257220946 110.59609399 91.17527488 + H 7 6 5 2.097700608329 110.43557704 208.13292234 + H 8 7 6 2.101802344546 106.26926173 311.69437956 + H 9 8 7 2.108246680667 109.12393069 163.59795898 + H 9 8 7 2.098699453672 109.84899914 48.59009478 + H 10 1 2 2.084090218223 119.87506969 178.92440842 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5554 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13931 + la=0 lb=0: 1859 shell pairs + la=1 lb=0: 2097 shell pairs + la=1 lb=1: 617 shell pairs + la=2 lb=0: 589 shell pairs + la=2 lb=1: 339 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.72 + MB left = 4085.28 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.614735829760 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.321e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110231 +Total number of batches ... 1737 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4240 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8620251520942475 0.00e+00 4.16e-04 2.94e-03 1.10e-02 0.700 0.4 + 2 -389.8623469984090661 -3.22e-04 3.70e-04 2.69e-03 8.55e-03 0.700 0.4 + ***Turning on AO-DIIS*** + 3 -389.8625938938987474 -2.47e-04 2.85e-04 2.04e-03 6.21e-03 0.700 0.3 + 4 -389.8627688563753964 -1.75e-04 7.00e-04 4.90e-03 4.41e-03 0.000 0.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8631780862219784 -4.09e-04 2.48e-05 1.26e-04 7.05e-05 0.3 + *** Restarting incremental Fock matrix formation *** + 6 -389.8631782425551364 -1.56e-07 1.89e-05 9.28e-05 2.06e-05 0.2 + 7 -389.8631782750302364 -3.25e-08 6.15e-06 5.30e-05 6.57e-06 0.2 + 8 -389.8631782770828522 -2.05e-09 4.41e-06 2.17e-05 7.27e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86317827668347 Eh -10608.71642 eV + +Components: +Nuclear Repulsion : 555.61473582975987 Eh 15119.04560 eV +Electronic Energy : -945.47791410644334 Eh -25727.76202 eV +One Electron Energy: -1626.98686050120432 Eh -44272.56325 eV +Two Electron Energy: 681.50894639476098 Eh 18544.80123 eV + +Virial components: +Potential Energy : -774.83111720677402 Eh -21084.22660 eV +Kinetic Energy : 384.96793893009061 Eh 10475.51018 eV +Virial Ratio : 2.01271596632228 + +DFT components: +N(Alpha) : 38.000001944162 electrons +N(Beta) : 38.000001944162 electrons +N(Total) : 76.000003888325 electrons +E(X) : -57.065296246707 Eh +E(C) : -2.516656157203 Eh +E(XC) : -59.581952403910 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.0526e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.1660e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.4133e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.0479e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.2723e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7319e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 3.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028133485 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.891311761668 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000580069 0.000222946 -0.000201052 + 2 C : -0.000287498 0.000542119 -0.000093471 + 3 C : 0.000018526 0.000331963 0.000187195 + 4 C : 0.000375953 0.000439437 -0.000038790 + 5 C : 0.000533671 0.000076380 0.000053056 + 6 C : 0.000446025 -0.000306571 -0.000182552 + 7 C : 0.000224430 -0.000504527 -0.000237119 + 8 C : -0.000025314 -0.000240564 0.000241442 + 9 C : -0.000350388 -0.000373499 0.000321408 + 10 C : -0.000591575 -0.000168723 -0.000014148 + 11 H : -0.000116069 0.000046327 -0.000072743 + 12 H : -0.000075566 0.000152363 -0.000072485 + 13 H : -0.000082337 0.000150146 0.000003560 + 14 H : 0.000011212 0.000127484 0.000118915 + 15 H : 0.000100656 0.000136378 0.000015720 + 16 H : 0.000106681 0.000110636 -0.000048717 + 17 H : 0.000127746 0.000031062 -0.000007256 + 18 H : 0.000144212 0.000021689 0.000037020 + 19 H : 0.000108117 -0.000089409 -0.000026520 + 20 H : 0.000099572 -0.000071131 -0.000075756 + 21 H : 0.000061818 -0.000125229 -0.000114085 + 22 H : 0.000047303 -0.000170529 -0.000060812 + 23 H : 0.000015057 -0.000085277 0.000106578 + 24 H : -0.000092075 -0.000083325 0.000117870 + 25 H : -0.000085477 -0.000119276 0.000066687 + 26 H : -0.000134611 -0.000050874 -0.000023944 + +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 ... 0.0018839428 +RMS gradient ... 0.0002133145 +MAX gradient ... 0.0005915751 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000191907 0.000495083 -0.000528796 + 2 C : 0.001346249 -0.000042533 0.000144149 + 3 C : -0.001774932 -0.000924349 0.000393967 + 4 C : 0.000514963 0.000290289 -0.000618236 + 5 C : -0.000693737 -0.000311569 0.000605381 + 6 C : 0.001290872 -0.000027041 -0.000188649 + 7 C : -0.000440031 -0.000651344 -0.000909518 + 8 C : 0.000153228 0.001690513 0.000501026 + 9 C : 0.000607543 -0.000523357 0.000933016 + 10 C : -0.000601006 -0.000312718 0.000120718 + 11 H : -0.000030400 -0.000280111 -0.000243266 + 12 H : -0.000450315 0.000373433 0.000259159 + 13 H : -0.000291348 -0.000236849 0.000270170 + 14 H : 0.000577716 -0.000011668 -0.000170715 + 15 H : 0.000244864 0.000040111 -0.000222956 + 16 H : -0.000142353 0.000056374 -0.000043098 + 17 H : 0.000174944 -0.000007781 0.000090057 + 18 H : 0.000143177 0.000200074 0.000010028 + 19 H : -0.000001996 0.000121513 0.000236824 + 20 H : -0.000341832 -0.000139337 -0.000079082 + 21 H : 0.000203563 0.000272206 0.000029223 + 22 H : -0.000143449 0.000069266 0.000146423 + 23 H : 0.000079085 -0.000459496 -0.000268753 + 24 H : 0.000076812 0.000258450 -0.000135331 + 25 H : -0.000343491 0.000103387 0.000059378 + 26 H : 0.000033779 -0.000042548 -0.000391118 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0004091215 0.0000738543 0.0001293727 + +Norm of the Cartesian gradient ... 0.0043481667 +RMS gradient ... 0.0004923329 +MAX gradient ... 0.0017749320 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.276 sec + +Densities .... 0.003 sec ( 0.2%) +One electron gradient .... 0.067 sec ( 5.2%) +RI-J Coulomb gradient .... 0.260 sec ( 20.4%) +XC gradient .... 0.905 sec ( 70.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.891311762 Eh +Current gradient norm .... 0.004348167 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.947798830 +Lowest eigenvalues of augmented Hessian: + -0.000294973 0.001706289 0.007426624 0.016157107 0.022602799 +Length of the computed step .... 0.336430996 +The final length of the internal step .... 0.336430996 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0281337733 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0601319128 RMS(Int)= 0.5259223425 + Iter 5: RMS(Cart)= 0.0000000163 RMS(Int)= 0.0000000108 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000164180 +Previously predicted energy change .... -0.000081281 +Actually observed energy change .... -0.000122297 +Ratio of predicted to observed change .... 1.504614735 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001222972 0.0000050000 NO + RMS gradient 0.0002246989 0.0001000000 NO + MAX gradient 0.0008328637 0.0003000000 NO + RMS step 0.0281337733 0.0020000000 NO + MAX step 0.0718895758 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0034 Max(Angles) 0.59 + Max(Dihed) 4.12 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) 1.5044 0.000358 0.0014 1.5058 + 2. B(C 2,C 1) 1.5585 -0.000288 0.0001 1.5585 + 3. B(C 3,C 2) 1.5560 0.000833 0.0034 1.5594 + 4. B(C 4,C 3) 1.5303 0.000128 0.0013 1.5316 + 5. B(C 5,C 4) 1.5456 0.000090 0.0001 1.5457 + 6. B(C 6,C 5) 1.5487 0.000567 0.0013 1.5500 + 7. B(C 7,C 2) 1.5560 -0.000589 -0.0010 1.5550 + 8. B(C 7,C 6) 1.5393 0.000543 0.0002 1.5395 + 9. B(C 8,C 7) 1.5385 0.000242 0.0029 1.5414 + 10. B(C 9,C 8) 1.5056 0.000642 0.0007 1.5063 + 11. B(C 9,C 0) 1.3466 0.000348 0.0013 1.3478 + 12. B(H 10,C 0) 1.1039 0.000074 0.0003 1.1042 + 13. B(H 11,C 1) 1.1128 -0.000210 0.0005 1.1133 + 14. B(H 12,C 1) 1.1146 0.000066 0.0001 1.1147 + 15. B(H 13,C 2) 1.1112 -0.000164 -0.0001 1.1111 + 16. B(H 14,C 3) 1.1103 0.000034 -0.0002 1.1100 + 17. B(H 15,C 3) 1.1132 0.000062 0.0002 1.1135 + 18. B(H 16,C 4) 1.1100 0.000121 -0.0003 1.1097 + 19. B(H 17,C 4) 1.1118 0.000001 0.0006 1.1124 + 20. B(H 18,C 5) 1.1107 0.000017 0.0000 1.1107 + 21. B(H 19,C 5) 1.1105 -0.000040 0.0001 1.1106 + 22. B(H 20,C 6) 1.1109 -0.000003 0.0006 1.1115 + 23. B(H 21,C 6) 1.1101 -0.000042 -0.0003 1.1098 + 24. B(H 22,C 7) 1.1122 -0.000046 -0.0004 1.1119 + 25. B(H 23,C 8) 1.1156 -0.000083 -0.0002 1.1154 + 26. B(H 24,C 8) 1.1106 -0.000091 -0.0003 1.1103 + 27. B(H 25,C 9) 1.1029 0.000094 0.0003 1.1032 + 28. A(C 1,C 0,H 10) 116.84 0.000369 -0.20 116.64 + 29. A(C 9,C 0,H 10) 119.73 -0.000115 0.02 119.75 + 30. A(C 1,C 0,C 9) 123.42 -0.000255 0.18 123.59 + 31. A(H 11,C 1,H 12) 103.80 0.000003 -0.28 103.52 + 32. A(C 2,C 1,H 12) 109.11 0.000034 0.19 109.30 + 33. A(C 2,C 1,H 11) 110.13 0.000203 0.22 110.35 + 34. A(C 0,C 1,H 11) 108.41 -0.000157 -0.25 108.16 + 35. A(C 0,C 1,C 2) 116.59 0.000084 0.15 116.75 + 36. A(C 0,C 1,H 12) 108.02 -0.000183 -0.09 107.93 + 37. A(C 7,C 2,H 13) 106.18 0.000155 -0.05 106.13 + 38. A(C 1,C 2,H 13) 107.72 0.000125 -0.09 107.63 + 39. A(C 3,C 2,H 13) 107.52 -0.000360 0.08 107.60 + 40. A(C 1,C 2,C 7) 114.51 0.000290 -0.42 114.09 + 41. A(C 1,C 2,C 3) 110.30 -0.000200 0.26 110.56 + 42. A(C 3,C 2,C 7) 110.28 -0.000035 0.23 110.50 + 43. A(H 14,C 3,H 15) 105.58 -0.000100 0.33 105.91 + 44. A(C 4,C 3,H 15) 108.32 0.000264 -0.05 108.28 + 45. A(C 2,C 3,H 14) 110.18 0.000288 -0.17 110.01 + 46. A(C 2,C 3,C 4) 112.26 -0.000356 0.02 112.29 + 47. A(C 4,C 3,H 14) 111.31 -0.000128 -0.08 111.23 + 48. A(C 2,C 3,H 15) 108.92 0.000054 -0.03 108.90 + 49. A(C 5,C 4,H 16) 110.35 -0.000231 0.06 110.42 + 50. A(C 3,C 4,H 16) 110.72 -0.000029 0.14 110.86 + 51. A(C 3,C 4,C 5) 110.48 0.000292 -0.08 110.40 + 52. A(H 16,C 4,H 17) 105.59 -0.000150 0.10 105.69 + 53. A(C 5,C 4,H 17) 110.41 0.000290 -0.08 110.33 + 54. A(C 3,C 4,H 17) 109.19 -0.000190 -0.17 109.02 + 55. A(C 4,C 5,C 6) 111.74 -0.000169 0.22 111.96 + 56. A(H 18,C 5,H 19) 106.15 0.000241 0.00 106.15 + 57. A(C 6,C 5,H 19) 109.40 -0.000468 0.03 109.43 + 58. A(C 4,C 5,H 19) 109.96 0.000341 -0.59 109.37 + 59. A(C 6,C 5,H 18) 110.06 0.000130 0.21 110.27 + 60. A(C 4,C 5,H 18) 109.38 -0.000051 0.12 109.50 + 61. A(H 20,C 6,H 21) 105.95 0.000183 0.11 106.06 + 62. A(C 5,C 6,H 21) 110.44 0.000170 0.21 110.64 + 63. A(C 7,C 6,H 20) 109.13 0.000148 0.05 109.18 + 64. A(C 5,C 6,H 20) 110.60 0.000041 -0.46 110.14 + 65. A(C 7,C 6,H 21) 110.34 -0.000244 -0.12 110.22 + 66. A(C 5,C 6,C 7) 110.30 -0.000280 0.20 110.50 + 67. A(C 8,C 7,H 22) 106.44 -0.000051 -0.16 106.28 + 68. A(C 6,C 7,H 22) 106.27 -0.000264 -0.05 106.22 + 69. A(C 2,C 7,H 22) 107.27 0.000219 0.30 107.57 + 70. A(C 6,C 7,C 8) 113.83 -0.000128 -0.01 113.82 + 71. A(C 2,C 7,C 8) 112.52 -0.000092 -0.02 112.49 + 72. A(C 2,C 7,C 6) 110.04 0.000311 -0.04 110.00 + 73. A(H 23,C 8,H 24) 105.33 -0.000024 0.10 105.44 + 74. A(C 7,C 8,C 9) 112.39 -0.000066 0.14 112.53 + 75. A(C 9,C 8,H 24) 110.65 -0.000288 -0.05 110.60 + 76. A(C 7,C 8,H 24) 109.85 0.000309 0.04 109.89 + 77. A(C 9,C 8,H 23) 109.24 0.000067 -0.09 109.15 + 78. A(C 7,C 8,H 23) 109.12 0.000006 -0.16 108.96 + 79. A(C 0,C 9,C 8) 121.11 -0.000131 0.06 121.17 + 80. A(C 8,C 9,H 25) 119.02 0.000270 0.06 119.08 + 81. A(C 0,C 9,H 25) 119.88 -0.000139 -0.13 119.75 + 82. D(C 2,C 1,C 0,H 10) -168.16 0.000208 -2.65 -170.81 + 83. D(H 11,C 1,C 0,H 10) -43.24 0.000413 -2.45 -45.70 + 84. D(H 11,C 1,C 0,C 9) 137.87 0.000435 -2.68 135.19 + 85. D(C 2,C 1,C 0,C 9) 12.96 0.000230 -2.88 10.08 + 86. D(H 12,C 1,C 0,C 9) -110.25 0.000273 -3.17 -113.42 + 87. D(C 7,C 2,C 1,H 12) 131.35 -0.000311 3.94 135.29 + 88. D(C 3,C 2,C 1,C 0) 133.78 -0.000142 3.97 137.75 + 89. D(C 3,C 2,C 1,H 11) 9.74 -0.000166 4.01 13.75 + 90. D(C 7,C 2,C 1,H 11) -115.33 -0.000180 3.82 -111.51 + 91. D(C 3,C 2,C 1,H 12) -103.57 -0.000298 4.12 -99.45 + 92. D(C 7,C 2,C 1,C 0) 8.70 -0.000156 3.79 12.49 + 93. D(H 14,C 3,C 2,C 1) 81.32 -0.000108 3.37 84.70 + 94. D(C 4,C 3,C 2,C 7) -26.55 -0.000117 2.96 -23.60 + 95. D(C 4,C 3,C 2,C 1) -154.01 -0.000319 3.14 -150.87 + 96. D(C 4,C 3,C 2,H 13) 88.79 -0.000152 3.05 91.84 + 97. D(H 14,C 3,C 2,H 13) -35.88 0.000059 3.28 -32.60 + 98. D(H 14,C 3,C 2,C 7) -151.22 0.000094 3.19 -148.03 + 99. D(H 16,C 4,C 3,H 14) -49.18 0.000096 -0.83 -50.02 + 100. D(C 5,C 4,C 3,H 15) -56.09 0.000173 -0.65 -56.73 + 101. D(H 16,C 4,C 3,C 2) -173.22 0.000082 -0.55 -173.77 + 102. D(C 5,C 4,C 3,H 14) -171.74 0.000209 -0.96 -172.70 + 103. D(C 5,C 4,C 3,C 2) 64.22 0.000195 -0.68 63.54 + 104. D(H 16,C 4,C 3,H 15) 66.47 0.000061 -0.52 65.95 + 105. D(H 18,C 5,C 4,H 17) -34.30 0.000104 -3.41 -37.71 + 106. D(H 18,C 5,C 4,H 16) 82.04 -0.000044 -3.30 78.74 + 107. D(H 18,C 5,C 4,C 3) -155.19 -0.000040 -3.12 -158.31 + 108. D(C 6,C 5,C 4,H 17) 87.81 0.000121 -2.91 84.90 + 109. D(C 6,C 5,C 4,H 16) -155.85 -0.000028 -2.80 -158.65 + 110. D(C 6,C 5,C 4,C 3) -33.07 -0.000024 -2.63 -35.70 + 111. D(C 7,C 6,C 5,H 18) 92.08 -0.000146 3.48 95.56 + 112. D(C 7,C 6,C 5,C 4) -29.64 -0.000057 3.04 -26.60 + 113. D(H 20,C 6,C 5,H 19) -30.83 -0.000025 3.51 -27.32 + 114. D(H 20,C 6,C 5,H 18) -147.10 -0.000118 3.37 -143.73 + 115. D(H 20,C 6,C 5,C 4) 91.18 -0.000029 2.93 94.11 + 116. D(C 7,C 6,C 5,H 19) -151.65 -0.000053 3.62 -148.03 + 117. D(C 8,C 7,C 6,H 20) 73.19 0.000249 -0.40 72.79 + 118. D(C 8,C 7,C 6,C 5) -165.12 0.000218 -0.80 -165.92 + 119. D(C 2,C 7,C 6,H 21) -170.20 0.000048 -0.42 -170.61 + 120. D(C 2,C 7,C 6,H 20) -54.17 0.000216 -0.33 -54.50 + 121. D(C 2,C 7,C 6,C 5) 67.52 0.000185 -0.73 66.79 + 122. D(C 8,C 7,C 2,H 13) 79.04 0.000349 -2.59 76.45 + 123. D(C 8,C 7,C 2,C 3) -164.77 -0.000008 -2.42 -167.18 + 124. D(C 8,C 7,C 2,C 1) -39.68 -0.000081 -2.21 -41.89 + 125. D(C 6,C 7,C 2,H 13) -152.87 0.000357 -2.65 -155.52 + 126. D(C 6,C 7,C 2,C 3) -36.68 0.000001 -2.47 -39.15 + 127. D(C 8,C 7,C 6,H 21) -42.84 0.000081 -0.49 -43.33 + 128. D(C 6,C 7,C 2,C 1) 88.41 -0.000072 -2.26 86.14 + 129. D(H 23,C 8,C 7,H 22) 46.88 0.000324 -0.07 46.81 + 130. D(H 23,C 8,C 7,C 6) 163.60 -0.000103 -0.23 163.37 + 131. D(H 23,C 8,C 7,C 2) -70.34 0.000140 -0.31 -70.65 + 132. D(C 9,C 8,C 7,H 22) 168.21 0.000370 -0.18 168.04 + 133. D(C 9,C 8,C 7,C 6) -75.06 -0.000057 -0.34 -75.41 + 134. D(C 9,C 8,C 7,C 2) 51.00 0.000186 -0.42 50.58 + 135. D(H 25,C 9,C 8,H 23) -90.35 -0.000215 1.65 -88.70 + 136. D(H 25,C 9,C 8,C 7) 148.38 -0.000226 1.81 150.19 + 137. D(C 0,C 9,C 8,H 24) -154.81 -0.000288 1.60 -153.21 + 138. D(C 0,C 9,C 8,H 23) 89.67 -0.000135 1.55 91.22 + 139. D(C 0,C 9,C 8,C 7) -31.60 -0.000146 1.71 -29.89 + 140. D(H 25,C 9,C 0,H 10) 0.07 0.000093 -0.26 -0.18 + 141. D(H 25,C 9,C 0,C 1) 178.92 0.000075 -0.03 178.90 + 142. D(C 8,C 9,C 0,H 10) -179.94 0.000012 -0.16 -180.10 + 143. D(C 8,C 9,C 0,C 1) -1.09 -0.000006 0.07 -1.02 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.620 %) +Internal coordinates : 0.000 s ( 0.641 %) +B/P matrices and projection : 0.002 s (42.903 %) +Hessian update/contruction : 0.000 s ( 8.529 %) +Making the step : 0.001 s (30.911 %) +Converting the step to Cartesian: 0.000 s ( 3.677 %) +Storing new data : 0.000 s ( 0.577 %) +Checking convergence : 0.000 s ( 0.834 %) +Final printing : 0.001 s (11.308 %) +Total time : 0.005 s + +Time for energy+gradient : 7.052 s +Time for complete geometry iter : 7.651 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.412053 0.668030 -0.560182 + C -1.226254 1.549446 -0.270370 + C -0.056248 0.907633 0.534324 + C 1.318588 1.326316 -0.070745 + C 2.398370 0.262948 0.150429 + C 2.026498 -1.044203 -0.586142 + C 0.498930 -1.306896 -0.566465 + C -0.147030 -0.639526 0.661258 + C -1.581197 -1.124792 0.951507 + C -2.592198 -0.546326 -0.003822 + H -3.167521 1.068200 -1.258953 + H -0.853577 1.958438 -1.236444 + H -1.593505 2.452356 0.270346 + H -0.102437 1.305419 1.570738 + H 1.631430 2.308512 0.341104 + H 1.198571 1.479432 -1.167091 + H 3.389420 0.629607 -0.188364 + H 2.504168 0.074939 1.241728 + H 2.569297 -1.896472 -0.124979 + H 2.377926 -0.986995 -1.638153 + H 0.029218 -0.904569 -1.490008 + H 0.289515 -2.396715 -0.565148 + H 0.467285 -0.940830 1.537659 + H -1.856772 -0.838121 1.993632 + H -1.615388 -2.234394 0.931363 + H -3.495038 -1.131436 -0.247732 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.558120 1.262394 -1.058591 + 1 C 6.0000 0 12.011 -2.317285 2.928029 -0.510925 + 2 C 6.0000 0 12.011 -0.106294 1.715178 1.009726 + 3 C 6.0000 0 12.011 2.491771 2.506374 -0.133689 + 4 C 6.0000 0 12.011 4.532263 0.496899 0.284270 + 5 C 6.0000 0 12.011 3.829526 -1.973257 -1.107648 + 6 C 6.0000 0 12.011 0.942842 -2.469676 -1.070463 + 7 C 6.0000 0 12.011 -0.277846 -1.208529 1.249596 + 8 C 6.0000 0 12.011 -2.988029 -2.125549 1.798088 + 9 C 6.0000 0 12.011 -4.898543 -1.032406 -0.007223 + 10 H 1.0000 0 1.008 -5.985748 2.018605 -2.379077 + 11 H 1.0000 0 1.008 -1.613027 3.700912 -2.336541 + 12 H 1.0000 0 1.008 -3.011288 4.634281 0.510880 + 13 H 1.0000 0 1.008 -0.193577 2.466884 2.968265 + 14 H 1.0000 0 1.008 3.082956 4.362456 0.644592 + 15 H 1.0000 0 1.008 2.264971 2.795722 -2.205483 + 16 H 1.0000 0 1.008 6.405075 1.189785 -0.355957 + 17 H 1.0000 0 1.008 4.732192 0.141614 2.346526 + 18 H 1.0000 0 1.008 4.855267 -3.583813 -0.236175 + 19 H 1.0000 0 1.008 4.493629 -1.865149 -3.095660 + 20 H 1.0000 0 1.008 0.055214 -1.709388 -2.815707 + 21 H 1.0000 0 1.008 0.547105 -4.529136 -1.067975 + 22 H 1.0000 0 1.008 0.883040 -1.777911 2.905755 + 23 H 1.0000 0 1.008 -3.508791 -1.583819 3.767418 + 24 H 1.0000 0 1.008 -3.052640 -4.222394 1.760021 + 25 H 1.0000 0 1.008 -6.604665 -2.138104 -0.468146 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505657680565 0.00000000 0.00000000 + C 2 1 0 1.558322896547 116.71804587 0.00000000 + C 3 2 1 1.559352356520 110.54934646 137.74314590 + C 4 3 2 1.531535216087 112.28095497 209.13961948 + C 5 4 3 1.545790593344 110.40798976 63.53692943 + C 6 5 4 1.550115319003 111.98277689 324.30376630 + C 7 6 5 1.539464427171 110.49680714 333.40992169 + C 8 7 6 1.541610238145 113.83147923 194.09598995 + C 1 2 3 1.347830993627 123.58949901 10.07089907 + H 1 2 3 1.104150735007 116.64789631 189.17871893 + H 2 1 3 1.113311773164 108.15954176 125.11310027 + H 2 1 3 1.114671883201 107.94372073 236.50147615 + H 3 2 1 1.111089941812 107.63877307 255.01133997 + H 4 3 2 1.110044641062 110.00417755 84.69736853 + H 4 3 2 1.113473514909 108.90178589 329.04649717 + H 5 4 3 1.109684087746 110.86417455 186.22472979 + H 5 4 3 1.112417686963 109.03043462 302.17485061 + H 6 5 4 1.110704968766 109.47854910 201.69620607 + H 6 5 4 1.110631025448 109.37025748 85.77621301 + H 7 6 5 1.111498167508 110.15479495 94.11873998 + H 7 6 5 1.109757484383 110.63393132 211.06576934 + H 8 7 6 1.111866023774 106.21851585 310.68601500 + H 9 8 7 1.115412698868 108.95632715 163.36682299 + H 9 8 7 1.110311956302 109.86525181 48.31994033 + H 10 1 2 1.103162607777 119.73486087 178.88823306 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.845280667702 0.00000000 0.00000000 + C 2 1 0 2.944803502692 116.71804587 0.00000000 + C 3 2 1 2.946748900107 110.54934646 137.74314590 + C 4 3 2 2.894182122860 112.28095497 209.13961948 + C 5 4 3 2.921120881811 110.40798976 63.53692943 + C 6 5 4 2.929293428911 111.98277689 324.30376630 + C 7 6 5 2.909166160268 110.49680714 333.40992169 + C 8 7 6 2.913221155342 113.83147923 194.09598995 + C 1 2 3 2.547031452767 123.58949901 10.07089907 + H 1 2 3 2.086542499731 116.64789631 189.17871893 + H 2 1 3 2.103854352950 108.15954176 125.11310027 + H 2 1 3 2.106424588432 107.94372073 236.50147615 + H 3 2 1 2.099655700179 107.63877307 255.01133997 + H 4 3 2 2.097680368035 110.00417755 84.69736853 + H 4 3 2 2.104160000552 108.90178589 329.04649717 + H 5 4 3 2.096999021010 110.86417455 186.22472979 + H 5 4 3 2.102164774891 109.03043462 302.17485061 + H 6 5 4 2.098928206553 109.47854910 201.69620607 + H 6 5 4 2.098788473932 109.37025748 85.77621301 + H 7 6 5 2.100427134945 110.15479495 94.11873998 + H 7 6 5 2.097137720553 110.63393132 211.06576934 + H 8 7 6 2.101122282546 106.21851585 310.68601500 + H 9 8 7 2.107824527158 108.95632715 163.36682299 + H 9 8 7 2.098185520630 109.86525181 48.31994033 + H 10 1 2 2.084675209882 119.73486087 178.88823306 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5555 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13933 + la=0 lb=0: 1860 shell pairs + la=1 lb=0: 2098 shell pairs + la=1 lb=1: 616 shell pairs + la=2 lb=0: 589 shell pairs + la=2 lb=1: 339 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.72 + MB left = 4085.28 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.256000878921 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.408e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.014 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 ... 110254 +Total number of batches ... 1735 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4241 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8599752699548162 0.00e+00 7.22e-04 5.05e-03 1.97e-02 0.700 0.2 + 2 -389.8609408640212450 -9.66e-04 6.49e-04 4.63e-03 1.53e-02 0.700 0.3 + ***Turning on AO-DIIS*** + 3 -389.8616851565309389 -7.44e-04 5.03e-04 3.51e-03 1.11e-02 0.700 0.2 + 4 -389.8622135568506337 -5.28e-04 1.24e-03 8.45e-03 7.88e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8634503188194458 -1.24e-03 4.67e-05 2.59e-04 1.29e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8634509530821788 -6.34e-07 3.90e-05 2.70e-04 4.58e-05 0.2 + 7 -389.8634511012934354 -1.48e-07 1.04e-05 7.04e-05 1.47e-05 0.2 + 8 -389.8634510891200762 1.22e-08 6.98e-06 5.29e-05 3.39e-05 0.3 + 9 -389.8634511072849591 -1.82e-08 4.59e-06 4.59e-05 1.49e-05 0.2 + 10 -389.8634511014587360 5.83e-09 3.19e-06 2.86e-05 2.15e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86345111022240 Eh -10608.72384 eV + +Components: +Nuclear Repulsion : 555.25600087892110 Eh 15109.28393 eV +Electronic Energy : -945.11945198914350 Eh -25718.00777 eV +One Electron Energy: -1626.27442048119678 Eh -44253.17677 eV +Two Electron Energy: 681.15496849205329 Eh 18535.16900 eV + +Virial components: +Potential Energy : -774.80799206717415 Eh -21083.59733 eV +Kinetic Energy : 384.94454095695181 Eh 10474.87349 eV +Virial Ratio : 2.01277823070576 + +DFT components: +N(Alpha) : 37.999981700720 electrons +N(Beta) : 37.999981700720 electrons +N(Total) : 75.999963401440 electrons +E(X) : -57.060198608595 Eh +E(C) : -2.516194638622 Eh +E(XC) : -59.576393247217 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.8262e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8620e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1858e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2878e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.1520e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.9650e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 3 sec +Finished LeanSCF after 3.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.4 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028111786 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.891562895772 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000577411 0.000221189 -0.000202742 + 2 C : -0.000288060 0.000539040 -0.000112825 + 3 C : 0.000017310 0.000332822 0.000185095 + 4 C : 0.000375970 0.000441375 -0.000023398 + 5 C : 0.000534329 0.000072063 0.000059317 + 6 C : 0.000446690 -0.000304716 -0.000192414 + 7 C : 0.000222695 -0.000507360 -0.000237905 + 8 C : -0.000025524 -0.000239346 0.000242866 + 9 C : -0.000346930 -0.000371301 0.000326054 + 10 C : -0.000590674 -0.000167131 -0.000005399 + 11 H : -0.000115822 0.000045688 -0.000071609 + 12 H : -0.000078402 0.000152153 -0.000079606 + 13 H : -0.000082030 0.000149858 -0.000002641 + 14 H : 0.000008924 0.000127683 0.000117393 + 15 H : 0.000101038 0.000135824 0.000021732 + 16 H : 0.000106134 0.000113288 -0.000044514 + 17 H : 0.000127775 0.000030126 -0.000005406 + 18 H : 0.000144275 0.000020100 0.000037616 + 19 H : 0.000106907 -0.000088648 -0.000030024 + 20 H : 0.000100754 -0.000069880 -0.000078695 + 21 H : 0.000059830 -0.000126117 -0.000114516 + 22 H : 0.000047050 -0.000170862 -0.000060794 + 23 H : 0.000015131 -0.000084524 0.000106140 + 24 H : -0.000091334 -0.000082272 0.000119302 + 25 H : -0.000084643 -0.000118938 0.000067686 + 26 H : -0.000133982 -0.000050116 -0.000020713 + +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 ... 0.0018846505 +RMS gradient ... 0.0002133946 +MAX gradient ... 0.0005906745 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000561404 0.001219651 -0.001559899 + 2 C : 0.001713236 0.000212736 0.000655348 + 3 C : -0.001100177 -0.000660831 0.000442895 + 4 C : 0.001119760 0.000842058 -0.000889812 + 5 C : 0.000978168 0.000349641 -0.000306651 + 6 C : 0.000301645 -0.000616590 -0.000389635 + 7 C : -0.000382668 -0.001725580 -0.000151341 + 8 C : 0.001163605 0.002446340 0.001171436 + 9 C : -0.000232378 -0.001820906 0.001441721 + 10 C : -0.001275605 -0.001616644 0.000624281 + 11 H : -0.000042646 -0.000170147 -0.000412011 + 12 H : -0.000835860 0.000690054 0.000299206 + 13 H : -0.000660723 -0.000108013 0.000007613 + 14 H : 0.000593305 -0.000069461 -0.000292456 + 15 H : 0.000040308 -0.000070900 0.000258373 + 16 H : -0.000258497 -0.000030992 -0.000273960 + 17 H : 0.000130899 -0.000065869 0.000291203 + 18 H : -0.000241374 0.000179249 0.000418275 + 19 H : -0.000071486 -0.000059228 0.000095989 + 20 H : -0.000231853 0.000368598 -0.000016829 + 21 H : 0.000608367 0.000483669 -0.000486401 + 22 H : -0.000309060 0.000164886 0.000327904 + 23 H : 0.000048177 -0.000829997 -0.000492544 + 24 H : 0.000184077 0.000501188 -0.000277066 + 25 H : -0.000426794 0.000303472 0.000000627 + 26 H : -0.000251020 0.000083615 -0.000486265 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0004621754 -0.0000689003 0.0000156350 + +Norm of the Cartesian gradient ... 0.0064865056 +RMS gradient ... 0.0007344521 +MAX gradient ... 0.0024463397 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.096 sec + +Densities .... 0.007 sec ( 0.6%) +One electron gradient .... 0.076 sec ( 6.9%) +RI-J Coulomb gradient .... 0.248 sec ( 22.6%) +XC gradient .... 0.714 sec ( 65.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.891562896 Eh +Current gradient norm .... 0.006486506 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.824582951 +Lowest eigenvalues of augmented Hessian: + -0.000624619 0.000927921 0.005673592 0.016140504 0.023691014 +Length of the computed step .... 0.686093579 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000557 + iter: 5 x= -0.001142 g= 265.943754 f(x)= 0.000006 +The output lambda is .... -0.001142 (7 iterations) +The final length of the internal step .... 0.466666667 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0390246271 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0809355842 RMS(Int)= 0.0389714010 + Iter 5: RMS(Cart)= 0.0000001720 RMS(Int)= 0.0000001154 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000353951 +Previously predicted energy change .... -0.000164180 +Actually observed energy change .... -0.000251134 +Ratio of predicted to observed change .... 1.529630114 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002511341 0.0000050000 NO + RMS gradient 0.0004131435 0.0001000000 NO + MAX gradient 0.0018645512 0.0003000000 NO + RMS step 0.0390246271 0.0020000000 NO + MAX step 0.1109061448 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0025 Max(Angles) 0.65 + Max(Dihed) 6.35 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) 1.5057 0.001183 0.0002 1.5059 + 2. B(C 2,C 1) 1.5583 0.000756 -0.0005 1.5579 + 3. B(C 3,C 2) 1.5594 0.001542 0.0021 1.5615 + 4. B(C 4,C 3) 1.5315 0.000540 0.0010 1.5326 + 5. B(C 5,C 4) 1.5458 0.000884 -0.0002 1.5456 + 6. B(C 6,C 5) 1.5501 0.000535 0.0007 1.5508 + 7. B(C 7,C 2) 1.5550 0.000179 -0.0000 1.5550 + 8. B(C 7,C 6) 1.5395 0.000747 -0.0007 1.5387 + 9. B(C 8,C 7) 1.5416 0.001865 0.0025 1.5441 + 10. B(C 9,C 8) 1.5065 0.001281 -0.0003 1.5061 + 11. B(C 9,C 0) 1.3478 0.001757 0.0008 1.3486 + 12. B(H 10,C 0) 1.1042 0.000227 0.0002 1.1044 + 13. B(H 11,C 1) 1.1133 -0.000290 0.0010 1.1143 + 14. B(H 12,C 1) 1.1147 0.000137 -0.0000 1.1147 + 15. B(H 13,C 2) 1.1111 -0.000320 0.0001 1.1112 + 16. B(H 14,C 3) 1.1100 0.000046 -0.0003 1.1098 + 17. B(H 15,C 3) 1.1135 0.000289 0.0000 1.1135 + 18. B(H 16,C 4) 1.1097 0.000006 -0.0005 1.1092 + 19. B(H 17,C 4) 1.1124 0.000357 0.0005 1.1129 + 20. B(H 18,C 5) 1.1107 0.000047 -0.0000 1.1107 + 21. B(H 19,C 5) 1.1106 -0.000035 0.0003 1.1109 + 22. B(H 20,C 6) 1.1115 0.000327 0.0007 1.1122 + 23. B(H 21,C 6) 1.1098 -0.000105 -0.0002 1.1096 + 24. B(H 22,C 7) 1.1119 -0.000138 -0.0003 1.1116 + 25. B(H 23,C 8) 1.1154 -0.000179 -0.0001 1.1153 + 26. B(H 24,C 8) 1.1103 -0.000287 0.0000 1.1103 + 27. B(H 25,C 9) 1.1032 0.000269 0.0003 1.1034 + 28. A(C 1,C 0,H 10) 116.65 0.000252 -0.33 116.32 + 29. A(C 9,C 0,H 10) 119.76 -0.000002 0.03 119.78 + 30. A(C 1,C 0,C 9) 123.59 -0.000252 0.30 123.89 + 31. A(H 11,C 1,H 12) 103.51 -0.000234 -0.29 103.22 + 32. A(C 2,C 1,H 12) 109.30 0.000424 0.19 109.49 + 33. A(C 2,C 1,H 11) 110.37 0.000356 0.11 110.48 + 34. A(C 0,C 1,H 11) 108.16 -0.000491 -0.24 107.92 + 35. A(C 0,C 1,C 2) 116.72 0.000422 0.14 116.86 + 36. A(C 0,C 1,H 12) 107.94 -0.000577 0.04 107.99 + 37. A(C 7,C 2,H 13) 106.12 0.000112 -0.11 106.01 + 38. A(C 1,C 2,H 13) 107.64 0.000072 -0.18 107.46 + 39. A(C 3,C 2,H 13) 107.61 -0.000344 0.31 107.92 + 40. A(C 1,C 2,C 7) 114.09 0.000057 -0.52 113.57 + 41. A(C 1,C 2,C 3) 110.55 0.000019 0.21 110.76 + 42. A(C 3,C 2,C 7) 110.50 0.000059 0.30 110.81 + 43. A(H 14,C 3,H 15) 105.90 0.000134 0.31 106.21 + 44. A(C 4,C 3,H 15) 108.28 0.000263 -0.16 108.12 + 45. A(C 2,C 3,H 14) 110.00 0.000106 -0.23 109.77 + 46. A(C 2,C 3,C 4) 112.28 -0.000325 0.22 112.50 + 47. A(C 4,C 3,H 14) 111.23 -0.000056 -0.06 111.17 + 48. A(C 2,C 3,H 15) 108.90 -0.000093 -0.06 108.84 + 49. A(C 5,C 4,H 16) 110.41 0.000078 0.07 110.48 + 50. A(C 3,C 4,H 16) 110.86 0.000126 0.06 110.92 + 51. A(C 3,C 4,C 5) 110.41 0.000042 -0.08 110.33 + 52. A(H 16,C 4,H 17) 105.69 -0.000071 0.15 105.84 + 53. A(C 5,C 4,H 17) 110.33 0.000157 -0.13 110.20 + 54. A(C 3,C 4,H 17) 109.03 -0.000341 -0.09 108.94 + 55. A(C 4,C 5,C 6) 111.98 0.000245 0.35 112.33 + 56. A(H 18,C 5,H 19) 106.15 0.000353 -0.12 106.03 + 57. A(C 6,C 5,H 19) 109.43 -0.000258 0.15 109.58 + 58. A(C 4,C 5,H 19) 109.37 -0.000158 -0.65 108.72 + 59. A(C 6,C 5,H 18) 110.26 -0.000197 0.14 110.40 + 60. A(C 4,C 5,H 18) 109.48 0.000018 0.10 109.58 + 61. A(H 20,C 6,H 21) 106.06 0.000385 0.02 106.09 + 62. A(C 5,C 6,H 21) 110.63 0.000459 0.10 110.73 + 63. A(C 7,C 6,H 20) 109.17 0.000414 0.01 109.18 + 64. A(C 5,C 6,H 20) 110.15 -0.000469 -0.33 109.82 + 65. A(C 7,C 6,H 21) 110.22 -0.000513 -0.09 110.13 + 66. A(C 5,C 6,C 7) 110.50 -0.000254 0.27 110.76 + 67. A(C 8,C 7,H 22) 106.28 -0.000162 -0.19 106.09 + 68. A(C 6,C 7,H 22) 106.22 -0.000398 0.08 106.29 + 69. A(C 2,C 7,H 22) 107.56 0.000458 0.14 107.70 + 70. A(C 6,C 7,C 8) 113.83 -0.000234 0.05 113.88 + 71. A(C 2,C 7,C 8) 112.51 0.000042 0.09 112.60 + 72. A(C 2,C 7,C 6) 109.98 0.000290 -0.15 109.83 + 73. A(H 23,C 8,H 24) 105.44 0.000063 0.03 105.47 + 74. A(C 7,C 8,C 9) 112.59 0.000142 0.45 113.03 + 75. A(C 9,C 8,H 24) 110.58 -0.000418 -0.06 110.52 + 76. A(C 7,C 8,H 24) 109.87 0.000412 -0.16 109.70 + 77. A(C 9,C 8,H 23) 109.15 0.000063 -0.15 109.00 + 78. A(C 7,C 8,H 23) 108.96 -0.000270 -0.15 108.81 + 79. A(C 0,C 9,C 8) 121.20 -0.000413 0.28 121.48 + 80. A(C 8,C 9,H 25) 119.06 0.000661 -0.12 118.94 + 81. A(C 0,C 9,H 25) 119.73 -0.000247 -0.16 119.58 + 82. D(C 2,C 1,C 0,H 10) -170.82 0.000241 -4.55 -175.37 + 83. D(H 11,C 1,C 0,H 10) -45.71 0.000625 -4.50 -50.21 + 84. D(H 11,C 1,C 0,C 9) 135.18 0.000781 -4.84 130.34 + 85. D(C 2,C 1,C 0,C 9) 10.07 0.000398 -4.89 5.18 + 86. D(H 12,C 1,C 0,C 9) -113.43 0.000001 -5.28 -118.70 + 87. D(C 7,C 2,C 1,H 12) 135.28 -0.000451 6.18 141.46 + 88. D(C 3,C 2,C 1,C 0) 137.74 -0.000200 6.04 143.79 + 89. D(C 3,C 2,C 1,H 11) 13.75 -0.000165 6.16 19.92 + 90. D(C 7,C 2,C 1,H 11) -111.51 -0.000304 5.99 -105.52 + 91. D(C 3,C 2,C 1,H 12) -99.46 -0.000312 6.35 -93.10 + 92. D(C 7,C 2,C 1,C 0) 12.48 -0.000339 5.87 18.35 + 93. D(H 14,C 3,C 2,C 1) 84.70 -0.000032 4.15 88.84 + 94. D(C 4,C 3,C 2,C 7) -23.59 -0.000126 3.76 -19.83 + 95. D(C 4,C 3,C 2,C 1) -150.86 -0.000260 4.04 -146.82 + 96. D(C 4,C 3,C 2,H 13) 91.85 -0.000156 3.95 95.80 + 97. D(H 14,C 3,C 2,H 13) -32.59 0.000072 4.06 -28.53 + 98. D(H 14,C 3,C 2,C 7) -148.04 0.000102 3.87 -144.17 + 99. D(H 16,C 4,C 3,H 14) -50.01 -0.000066 -1.35 -51.37 + 100. D(C 5,C 4,C 3,H 15) -56.73 0.000006 -1.19 -57.92 + 101. D(H 16,C 4,C 3,C 2) -173.78 0.000078 -1.15 -174.92 + 102. D(C 5,C 4,C 3,H 14) -172.70 -0.000280 -1.43 -174.13 + 103. D(C 5,C 4,C 3,C 2) 63.54 -0.000137 -1.23 62.31 + 104. D(H 16,C 4,C 3,H 15) 65.96 0.000221 -1.11 64.85 + 105. D(H 18,C 5,C 4,H 17) -37.72 -0.000175 -3.53 -41.24 + 106. D(H 18,C 5,C 4,H 16) 78.74 -0.000121 -3.38 75.37 + 107. D(H 18,C 5,C 4,C 3) -158.30 0.000121 -3.31 -161.61 + 108. D(C 6,C 5,C 4,H 17) 84.89 -0.000247 -3.04 81.86 + 109. D(C 6,C 5,C 4,H 16) -158.65 -0.000193 -2.89 -161.53 + 110. D(C 6,C 5,C 4,C 3) -35.70 0.000049 -2.82 -38.51 + 111. D(C 7,C 6,C 5,H 18) 95.57 0.000010 3.98 99.55 + 112. D(C 7,C 6,C 5,C 4) -26.59 -0.000043 3.51 -23.08 + 113. D(H 20,C 6,C 5,H 19) -27.32 0.000219 3.97 -23.35 + 114. D(H 20,C 6,C 5,H 18) -143.72 0.000056 3.95 -139.77 + 115. D(H 20,C 6,C 5,C 4) 94.12 0.000003 3.48 97.60 + 116. D(C 7,C 6,C 5,H 19) -148.03 0.000172 4.00 -144.03 + 117. D(C 8,C 7,C 6,H 20) 72.80 0.000563 -0.65 72.16 + 118. D(C 8,C 7,C 6,C 5) -165.90 0.000089 -0.88 -166.78 + 119. D(C 2,C 7,C 6,H 21) -170.62 0.000036 -0.67 -171.28 + 120. D(C 2,C 7,C 6,H 20) -54.50 0.000450 -0.68 -55.18 + 121. D(C 2,C 7,C 6,C 5) 66.80 -0.000024 -0.92 65.88 + 122. D(C 8,C 7,C 2,H 13) 76.45 0.000410 -3.48 72.97 + 123. D(C 8,C 7,C 2,C 3) -167.17 0.000096 -3.02 -170.20 + 124. D(C 8,C 7,C 2,C 1) -41.89 0.000214 -2.89 -44.78 + 125. D(C 6,C 7,C 2,H 13) -155.52 0.000365 -3.46 -158.98 + 126. D(C 6,C 7,C 2,C 3) -39.14 0.000052 -3.00 -42.15 + 127. D(C 8,C 7,C 6,H 21) -43.32 0.000149 -0.63 -43.95 + 128. D(C 6,C 7,C 2,C 1) 86.14 0.000170 -2.87 83.27 + 129. D(H 23,C 8,C 7,H 22) 46.81 0.000622 -1.31 45.50 + 130. D(H 23,C 8,C 7,C 6) 163.37 -0.000095 -1.32 162.04 + 131. D(H 23,C 8,C 7,C 2) -70.66 0.000144 -1.41 -72.07 + 132. D(C 9,C 8,C 7,H 22) 168.04 0.000608 -1.30 166.74 + 133. D(C 9,C 8,C 7,C 6) -75.40 -0.000110 -1.31 -76.71 + 134. D(C 9,C 8,C 7,C 2) 50.57 0.000130 -1.39 49.18 + 135. D(H 25,C 9,C 8,H 23) -88.71 -0.000251 3.32 -85.38 + 136. D(H 25,C 9,C 8,C 7) 150.17 -0.000046 3.31 153.48 + 137. D(C 0,C 9,C 8,H 24) -153.22 -0.000305 2.86 -150.37 + 138. D(C 0,C 9,C 8,H 23) 91.22 -0.000182 2.93 94.15 + 139. D(C 0,C 9,C 8,C 7) -29.90 0.000023 2.92 -26.98 + 140. D(H 25,C 9,C 0,H 10) -0.19 0.000130 -0.43 -0.62 + 141. D(H 25,C 9,C 0,C 1) 178.89 -0.000030 -0.08 178.81 + 142. D(C 8,C 9,C 0,H 10) 179.88 0.000060 -0.03 179.85 + 143. D(C 8,C 9,C 0,C 1) -1.04 -0.000099 0.32 -0.72 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.534 %) +Internal coordinates : 0.000 s ( 0.617 %) +B/P matrices and projection : 0.002 s (31.474 %) +Hessian update/contruction : 0.001 s (11.565 %) +Making the step : 0.003 s (42.669 %) +Converting the step to Cartesian: 0.000 s ( 3.782 %) +Storing new data : 0.000 s ( 0.644 %) +Checking convergence : 0.000 s ( 0.959 %) +Final printing : 0.001 s ( 7.756 %) +Total time : 0.007 s + +Time for energy+gradient : 7.125 s +Time for complete geometry iter : 7.807 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.425321 0.660506 -0.550166 + C -1.206452 1.518828 -0.337540 + C -0.061817 0.907968 0.524173 + C 1.335796 1.340509 -0.021144 + C 2.400437 0.255143 0.173115 + C 2.018779 -1.018073 -0.616223 + C 0.495341 -1.305103 -0.569103 + C -0.146302 -0.638191 0.660116 + C -1.578790 -1.128908 0.963319 + C -2.611205 -0.538774 0.038518 + H -3.198896 1.066330 -1.225860 + H -0.822425 1.823824 -1.338164 + H -1.537467 2.483185 0.112914 + H -0.167249 1.312511 1.553732 + H 1.645065 2.295285 0.452520 + H 1.248146 1.548557 -1.111525 + H 3.400252 0.620381 -0.138842 + H 2.486683 0.023368 1.258227 + H 2.588866 -1.885802 -0.221634 + H 2.341611 -0.893438 -1.671851 + H 0.009747 -0.916742 -1.491210 + H 0.301016 -2.397443 -0.556162 + H 0.472570 -0.935275 1.534376 + H -1.836335 -0.859542 2.014523 + H -1.610703 -2.238131 0.925475 + H -3.541350 -1.100974 -0.152094 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.583192 1.248176 -1.039663 + 1 C 6.0000 0 12.011 -2.279865 2.870168 -0.637857 + 2 C 6.0000 0 12.011 -0.116818 1.715812 0.990543 + 3 C 6.0000 0 12.011 2.524289 2.533195 -0.039956 + 4 C 6.0000 0 12.011 4.536169 0.482150 0.327140 + 5 C 6.0000 0 12.011 3.814940 -1.923880 -1.164493 + 6 C 6.0000 0 12.011 0.936059 -2.466287 -1.075449 + 7 C 6.0000 0 12.011 -0.276471 -1.206007 1.247438 + 8 C 6.0000 0 12.011 -2.983481 -2.133327 1.820410 + 9 C 6.0000 0 12.011 -4.934462 -1.018136 0.072788 + 10 H 1.0000 0 1.008 -6.045036 2.015072 -2.316540 + 11 H 1.0000 0 1.008 -1.554157 3.446528 -2.528764 + 12 H 1.0000 0 1.008 -2.905391 4.692539 0.213376 + 13 H 1.0000 0 1.008 -0.316054 2.480287 2.936128 + 14 H 1.0000 0 1.008 3.108722 4.337461 0.855139 + 15 H 1.0000 0 1.008 2.358654 2.926348 -2.100477 + 16 H 1.0000 0 1.008 6.425544 1.172351 -0.262374 + 17 H 1.0000 0 1.008 4.699150 0.044159 2.377704 + 18 H 1.0000 0 1.008 4.892248 -3.563648 -0.418828 + 19 H 1.0000 0 1.008 4.425003 -1.688352 -3.159341 + 20 H 1.0000 0 1.008 0.018419 -1.732392 -2.817979 + 21 H 1.0000 0 1.008 0.568837 -4.530510 -1.050993 + 22 H 1.0000 0 1.008 0.893028 -1.767414 2.899551 + 23 H 1.0000 0 1.008 -3.470171 -1.624299 3.806897 + 24 H 1.0000 0 1.008 -3.043787 -4.229454 1.748895 + 25 H 1.0000 0 1.008 -6.692181 -2.080539 -0.287417 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505843899536 0.00000000 0.00000000 + C 2 1 0 1.557525804217 116.70656998 0.00000000 + C 3 2 1 1.561340735794 110.85220890 143.74233768 + C 4 3 2 1.532715324809 112.41613071 213.23471368 + C 5 4 3 1.545896640207 110.30529423 62.28926154 + C 6 5 4 1.550957759501 112.29735547 321.49531436 + C 7 6 5 1.538654180835 110.71214364 336.91580896 + C 8 7 6 1.544265845835 113.95096774 193.16653165 + C 1 2 3 1.348842448668 123.82882001 5.14576795 + H 1 2 3 1.104388316792 116.35324963 184.61517250 + H 2 1 3 1.114338573007 107.94860645 125.15841561 + H 2 1 3 1.114658293957 108.04876593 236.14149559 + H 3 2 1 1.111199295615 107.46343427 261.45141651 + H 4 3 2 1.109775810909 109.79917760 88.88850910 + H 4 3 2 1.113506738699 108.86306471 333.00697795 + H 5 4 3 1.109209500480 110.93370982 185.05852243 + H 5 4 3 1.112935461766 108.95794273 301.18709770 + H 6 5 4 1.110698793916 109.59237927 198.39540391 + H 6 5 4 1.110902745827 108.72630314 82.92248959 + H 7 6 5 1.112163221039 109.81967401 97.58526936 + H 7 6 5 1.109565500220 110.76749488 214.42816191 + H 8 7 6 1.111572606286 106.27912977 309.62789082 + H 9 8 7 1.115310470337 108.81499993 162.06571524 + H 9 8 7 1.110326680124 109.71978034 47.13583442 + H 10 1 2 1.103436011645 119.58934953 178.82013771 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.845632570560 0.00000000 0.00000000 + C 2 1 0 2.943297216486 116.70656998 0.00000000 + C 3 2 1 2.950506392386 110.85220890 143.74233768 + C 4 3 2 2.896412205154 112.41613071 213.23471368 + C 5 4 3 2.921321281340 110.30529423 62.28926154 + C 6 5 4 2.930885410737 112.29735547 321.49531436 + C 7 6 5 2.907635016591 110.71214364 336.91580896 + C 8 7 6 2.918239526596 113.95096774 193.16653165 + C 1 2 3 2.548942825791 123.82882001 5.14576795 + H 1 2 3 2.086991464238 116.35324963 184.61517250 + H 2 1 3 2.105794723449 107.94860645 125.15841561 + H 2 1 3 2.106398908482 108.04876593 236.14149559 + H 3 2 1 2.099862348919 107.46343427 261.45141651 + H 4 3 2 2.097172352668 109.79917760 88.88850910 + H 4 3 2 2.104222784417 108.86306471 333.00697795 + H 5 4 3 2.096102181050 110.93370982 185.05852243 + H 5 4 3 2.103143227466 108.95794273 301.18709770 + H 6 5 4 2.098916537778 109.59237927 198.39540391 + H 6 5 4 2.099301951034 108.72630314 82.92248959 + H 7 6 5 2.101683903984 109.81967401 97.58526936 + H 7 6 5 2.096774923064 110.76749488 214.42816191 + H 8 7 6 2.100567803849 106.27912977 309.62789082 + H 9 8 7 2.107631343232 108.81499993 162.06571524 + H 9 8 7 2.098213344621 109.71978034 47.13583442 + H 10 1 2 2.085191868315 119.58934953 178.82013771 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5555 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13942 + la=0 lb=0: 1861 shell pairs + la=1 lb=0: 2097 shell pairs + la=1 lb=1: 617 shell pairs + la=2 lb=0: 588 shell pairs + la=2 lb=1: 339 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.73 + MB left = 4085.27 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 554.969845381125 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.487e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110294 +Total number of batches ... 1738 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4242 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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: 13.7 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 -389.8574452286069345 0.00e+00 9.55e-04 8.06e-03 2.95e-02 0.700 0.2 + 2 -389.8592477548266970 -1.80e-03 8.69e-04 7.38e-03 2.28e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8606421583336896 -1.39e-03 6.77e-04 5.60e-03 1.66e-02 0.700 0.2 + 4 -389.8616334889778727 -9.91e-04 1.67e-03 1.35e-02 1.18e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8639551623659827 -2.32e-03 6.76e-05 4.06e-04 1.95e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8639566259763569 -1.46e-06 5.97e-05 4.42e-04 8.75e-05 0.2 + 7 -389.8639569961485449 -3.70e-07 1.40e-05 1.10e-04 2.36e-05 0.2 + 8 -389.8639569696695162 2.65e-08 8.92e-06 8.40e-05 5.88e-05 0.2 + 9 -389.8639570089953850 -3.93e-08 6.44e-06 5.27e-05 1.86e-05 0.2 + 10 -389.8639570032429447 5.75e-09 4.22e-06 3.20e-05 2.41e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86395701265212 Eh -10608.73761 eV + +Components: +Nuclear Repulsion : 554.96984538112531 Eh 15101.49724 eV +Electronic Energy : -944.83380239377743 Eh -25710.23485 eV +One Electron Energy: -1625.70241754033486 Eh -44237.61178 eV +Two Electron Energy: 680.86861514655743 Eh 18527.37693 eV + +Virial components: +Potential Energy : -774.79196949250093 Eh -21083.16134 eV +Kinetic Energy : 384.92801247984880 Eh 10474.42373 eV +Virial Ratio : 2.01282303280815 + +DFT components: +N(Alpha) : 37.999962405269 electrons +N(Beta) : 37.999962405269 electrons +N(Total) : 75.999924810538 electrons +E(X) : -57.056835649831 Eh +E(C) : -2.515900904773 Eh +E(XC) : -59.572736554604 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.7524e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1983e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.2242e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9491e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4052e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.2239e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028093822 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.892050834478 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000573735 0.000221068 -0.000201710 + 2 C : -0.000287545 0.000533300 -0.000140050 + 3 C : 0.000014914 0.000332857 0.000181026 + 4 C : 0.000374933 0.000443547 -0.000003612 + 5 C : 0.000535507 0.000067855 0.000067258 + 6 C : 0.000448755 -0.000301982 -0.000202406 + 7 C : 0.000220960 -0.000510229 -0.000239277 + 8 C : -0.000026173 -0.000238745 0.000243104 + 9 C : -0.000343150 -0.000370494 0.000329773 + 10 C : -0.000590544 -0.000162863 0.000008128 + 11 H : -0.000115570 0.000045473 -0.000068926 + 12 H : -0.000082496 0.000150973 -0.000089391 + 13 H : -0.000081066 0.000149194 -0.000011370 + 14 H : 0.000005483 0.000127615 0.000114857 + 15 H : 0.000100939 0.000135473 0.000029520 + 16 H : 0.000105176 0.000116414 -0.000038661 + 17 H : 0.000127840 0.000029307 -0.000003161 + 18 H : 0.000144554 0.000018470 0.000038696 + 19 H : 0.000105805 -0.000087633 -0.000033832 + 20 H : 0.000103001 -0.000068545 -0.000081858 + 21 H : 0.000057613 -0.000127098 -0.000115385 + 22 H : 0.000046701 -0.000171227 -0.000061007 + 23 H : 0.000015131 -0.000083753 0.000105483 + 24 H : -0.000090394 -0.000081675 0.000120880 + 25 H : -0.000083735 -0.000118926 0.000067708 + 26 H : -0.000132906 -0.000048376 -0.000015785 + +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 ... 0.0018851603 +RMS gradient ... 0.0002134524 +MAX gradient ... 0.0005905440 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000619687 0.001546941 -0.002331474 + 2 C : 0.001239168 0.000406625 0.001121229 + 3 C : 0.000517937 -0.000129779 0.000172222 + 4 C : 0.001518016 0.000986860 -0.000949163 + 5 C : 0.002819805 0.001195293 -0.001255856 + 6 C : -0.001294913 -0.001222953 -0.000326751 + 7 C : -0.000011133 -0.002180430 0.000907137 + 8 C : 0.001887921 0.002459951 0.001431049 + 9 C : -0.001345530 -0.002844034 0.001566614 + 10 C : -0.001712515 -0.002745408 0.001187869 + 11 H : 0.000053733 0.000103712 -0.000536266 + 12 H : -0.001184416 0.001242241 0.000237846 + 13 H : -0.000969770 0.000013549 -0.000321978 + 14 H : 0.000480059 -0.000203730 -0.000282012 + 15 H : -0.000402242 -0.000165022 0.000675734 + 16 H : -0.000264981 -0.000407368 -0.000511833 + 17 H : -0.000007407 -0.000103900 0.000463118 + 18 H : -0.000653841 0.000032031 0.000782896 + 19 H : -0.000091184 -0.000266277 -0.000188123 + 20 H : 0.000049792 0.000854932 0.000095449 + 21 H : 0.000902137 0.000730764 -0.000944113 + 22 H : -0.000434796 0.000224133 0.000385144 + 23 H : 0.000025022 -0.000951787 -0.000560394 + 24 H : 0.000302180 0.000735706 -0.000334009 + 25 H : -0.000302611 0.000448908 -0.000057826 + 26 H : -0.000500744 0.000239044 -0.000426508 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002181955 0.0003705220 0.0000100154 + +Norm of the Cartesian gradient ... 0.0092044161 +RMS gradient ... 0.0010421949 +MAX gradient ... 0.0028440344 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.498 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.061 sec ( 4.1%) +RI-J Coulomb gradient .... 0.283 sec ( 18.9%) +XC gradient .... 1.113 sec ( 74.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.892050834 Eh +Current gradient norm .... 0.009204416 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.820390432 +Lowest eigenvalues of augmented Hessian: + -0.000767832 0.001013395 0.005664221 0.016141717 0.023691156 +Length of the computed step .... 0.696989795 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000557 + iter: 5 x= -0.002332 g= 70.502040 f(x)= 0.003589 +The output lambda is .... -0.002334 (8 iterations) +The final length of the internal step .... 0.311111111 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0260164181 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0537718817 RMS(Int)= 0.0259770645 + Iter 5: RMS(Cart)= 0.0000000182 RMS(Int)= 0.0000000124 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000328261 +Previously predicted energy change .... -0.000353951 +Actually observed energy change .... -0.000487939 +Ratio of predicted to observed change .... 1.378548669 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004879387 0.0000050000 NO + RMS gradient 0.0006389951 0.0001000000 NO + MAX gradient 0.0032303364 0.0003000000 NO + RMS step 0.0260164181 0.0020000000 NO + MAX step 0.0754944674 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.30 + Max(Dihed) 4.33 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) 1.5058 0.001602 -0.0002 1.5056 + 2. B(C 2,C 1) 1.5575 0.002087 -0.0015 1.5561 + 3. B(C 3,C 2) 1.5613 0.001784 0.0011 1.5624 + 4. B(C 4,C 3) 1.5327 0.000775 0.0004 1.5331 + 5. B(C 5,C 4) 1.5459 0.001444 -0.0007 1.5452 + 6. B(C 6,C 5) 1.5510 0.000156 0.0007 1.5516 + 7. B(C 7,C 2) 1.5544 0.000911 -0.0003 1.5541 + 8. B(C 7,C 6) 1.5387 0.000500 -0.0001 1.5385 + 9. B(C 8,C 7) 1.5443 0.003230 0.0003 1.5445 + 10. B(C 9,C 8) 1.5065 0.001531 -0.0006 1.5058 + 11. B(C 9,C 0) 1.3488 0.002919 -0.0001 1.3487 + 12. B(H 10,C 0) 1.1044 0.000330 0.0001 1.1044 + 13. B(H 11,C 1) 1.1143 -0.000282 0.0007 1.1150 + 14. B(H 12,C 1) 1.1147 0.000170 -0.0000 1.1146 + 15. B(H 13,C 2) 1.1112 -0.000380 0.0001 1.1113 + 16. B(H 14,C 3) 1.1098 0.000036 -0.0001 1.1096 + 17. B(H 15,C 3) 1.1135 0.000442 -0.0001 1.1134 + 18. B(H 16,C 4) 1.1092 -0.000173 -0.0001 1.1091 + 19. B(H 17,C 4) 1.1129 0.000710 -0.0000 1.1129 + 20. B(H 18,C 5) 1.1107 0.000095 -0.0001 1.1106 + 21. B(H 19,C 5) 1.1109 0.000018 0.0001 1.1110 + 22. B(H 20,C 6) 1.1122 0.000645 0.0001 1.1123 + 23. B(H 21,C 6) 1.1096 -0.000141 -0.0001 1.1095 + 24. B(H 22,C 7) 1.1116 -0.000174 -0.0001 1.1115 + 25. B(H 23,C 8) 1.1153 -0.000211 -0.0000 1.1153 + 26. B(H 24,C 8) 1.1103 -0.000436 0.0002 1.1105 + 27. B(H 25,C 9) 1.1034 0.000375 0.0001 1.1035 + 28. A(C 1,C 0,H 10) 116.35 -0.000184 -0.16 116.19 + 29. A(C 9,C 0,H 10) 119.82 0.000223 -0.01 119.80 + 30. A(C 1,C 0,C 9) 123.83 -0.000042 0.17 124.00 + 31. A(H 11,C 1,H 12) 103.20 -0.000575 -0.08 103.12 + 32. A(C 2,C 1,H 12) 109.51 0.000817 0.06 109.57 + 33. A(C 2,C 1,H 11) 110.54 0.000593 0.00 110.54 + 34. A(C 0,C 1,H 11) 107.95 -0.000791 -0.12 107.83 + 35. A(C 0,C 1,C 2) 116.71 0.000641 0.06 116.77 + 36. A(C 0,C 1,H 12) 108.05 -0.000876 0.07 108.12 + 37. A(C 7,C 2,H 13) 106.02 0.000040 -0.01 106.01 + 38. A(C 1,C 2,H 13) 107.46 -0.000148 -0.05 107.42 + 39. A(C 3,C 2,H 13) 107.92 -0.000221 0.20 108.12 + 40. A(C 1,C 2,C 7) 113.49 -0.000257 -0.30 113.19 + 41. A(C 1,C 2,C 3) 110.85 0.000472 -0.00 110.85 + 42. A(C 3,C 2,C 7) 110.78 0.000078 0.17 110.95 + 43. A(H 14,C 3,H 15) 106.21 0.000634 0.08 106.29 + 44. A(C 4,C 3,H 15) 108.13 -0.000163 -0.06 108.07 + 45. A(C 2,C 3,H 14) 109.80 -0.000257 -0.06 109.74 + 46. A(C 2,C 3,C 4) 112.42 -0.000070 0.17 112.58 + 47. A(C 4,C 3,H 14) 111.20 0.000045 -0.07 111.12 + 48. A(C 2,C 3,H 15) 108.86 -0.000150 -0.05 108.82 + 49. A(C 5,C 4,H 16) 110.50 0.000468 -0.04 110.46 + 50. A(C 3,C 4,H 16) 110.93 0.000340 -0.04 110.89 + 51. A(C 3,C 4,C 5) 110.31 -0.000490 0.05 110.35 + 52. A(H 16,C 4,H 17) 105.84 0.000094 0.03 105.87 + 53. A(C 5,C 4,H 17) 110.21 -0.000077 -0.03 110.17 + 54. A(C 3,C 4,H 17) 108.96 -0.000321 0.00 108.96 + 55. A(C 4,C 5,C 6) 112.30 0.000670 0.18 112.48 + 56. A(H 18,C 5,H 19) 106.03 0.000309 -0.07 105.95 + 57. A(C 6,C 5,H 19) 109.58 0.000162 0.08 109.66 + 58. A(C 4,C 5,H 19) 108.73 -0.000801 -0.26 108.47 + 59. A(C 6,C 5,H 18) 110.41 -0.000518 0.07 110.48 + 60. A(C 4,C 5,H 18) 109.59 0.000150 -0.02 109.57 + 61. A(H 20,C 6,H 21) 106.08 0.000519 -0.00 106.08 + 62. A(C 5,C 6,H 21) 110.77 0.000558 0.01 110.78 + 63. A(C 7,C 6,H 20) 109.20 0.000557 -0.01 109.19 + 64. A(C 5,C 6,H 20) 109.82 -0.000895 -0.08 109.74 + 65. A(C 7,C 6,H 21) 110.14 -0.000648 -0.06 110.08 + 66. A(C 5,C 6,C 7) 110.71 -0.000070 0.13 110.84 + 67. A(C 8,C 7,H 22) 106.09 -0.000208 -0.12 105.97 + 68. A(C 6,C 7,H 22) 106.28 -0.000400 0.06 106.34 + 69. A(C 2,C 7,H 22) 107.72 0.000533 0.06 107.78 + 70. A(C 6,C 7,C 8) 113.95 -0.000197 0.04 113.99 + 71. A(C 2,C 7,C 8) 112.56 0.000232 0.02 112.58 + 72. A(C 2,C 7,C 6) 109.79 0.000040 -0.05 109.74 + 73. A(H 23,C 8,H 24) 105.47 0.000176 -0.03 105.44 + 74. A(C 7,C 8,C 9) 113.00 0.000399 0.27 113.27 + 75. A(C 9,C 8,H 24) 110.53 -0.000361 -0.06 110.47 + 76. A(C 7,C 8,H 24) 109.72 0.000282 -0.10 109.62 + 77. A(C 9,C 8,H 23) 109.01 0.000048 -0.08 108.93 + 78. A(C 7,C 8,H 23) 108.81 -0.000569 -0.03 108.78 + 79. A(C 0,C 9,C 8) 121.45 -0.000708 0.22 121.67 + 80. A(C 8,C 9,H 25) 118.96 0.000976 -0.12 118.83 + 81. A(C 0,C 9,H 25) 119.59 -0.000268 -0.09 119.50 + 82. D(C 2,C 1,C 0,H 10) -175.38 0.000222 -3.07 -178.46 + 83. D(H 11,C 1,C 0,H 10) -50.23 0.000834 -3.12 -53.35 + 84. D(H 11,C 1,C 0,C 9) 130.30 0.001150 -3.48 126.83 + 85. D(C 2,C 1,C 0,C 9) 5.15 0.000537 -3.43 1.72 + 86. D(H 12,C 1,C 0,C 9) -118.71 -0.000301 -3.61 -122.32 + 87. D(C 7,C 2,C 1,H 12) 141.44 -0.000619 4.33 145.76 + 88. D(C 3,C 2,C 1,C 0) 143.74 -0.000314 4.11 147.86 + 89. D(C 3,C 2,C 1,H 11) 19.90 -0.000244 4.23 24.13 + 90. D(C 7,C 2,C 1,H 11) -105.51 -0.000530 4.25 -101.26 + 91. D(C 3,C 2,C 1,H 12) -93.15 -0.000333 4.31 -88.84 + 92. D(C 7,C 2,C 1,C 0) 18.33 -0.000600 4.13 22.46 + 93. D(H 14,C 3,C 2,C 1) 88.89 -0.000134 2.80 91.69 + 94. D(C 4,C 3,C 2,C 7) -19.85 -0.000236 2.50 -17.34 + 95. D(C 4,C 3,C 2,C 1) -146.77 -0.000318 2.76 -144.01 + 96. D(C 4,C 3,C 2,H 13) 95.80 -0.000272 2.68 98.49 + 97. D(H 14,C 3,C 2,H 13) -28.54 -0.000089 2.72 -25.82 + 98. D(H 14,C 3,C 2,C 7) -144.19 -0.000052 2.54 -141.65 + 99. D(H 16,C 4,C 3,H 14) -51.37 -0.000261 -0.95 -52.32 + 100. D(C 5,C 4,C 3,H 15) -57.91 -0.000056 -0.89 -58.80 + 101. D(H 16,C 4,C 3,C 2) -174.94 0.000093 -0.92 -175.86 + 102. D(C 5,C 4,C 3,H 14) -174.14 -0.000750 -0.91 -175.05 + 103. D(C 5,C 4,C 3,C 2) 62.29 -0.000396 -0.87 61.42 + 104. D(H 16,C 4,C 3,H 15) 64.86 0.000433 -0.94 63.92 + 105. D(H 18,C 5,C 4,H 17) -41.25 -0.000515 -1.86 -43.11 + 106. D(H 18,C 5,C 4,H 16) 75.37 -0.000166 -1.87 73.50 + 107. D(H 18,C 5,C 4,C 3) -161.60 0.000249 -1.92 -163.53 + 108. D(C 6,C 5,C 4,H 17) 81.85 -0.000608 -1.64 80.20 + 109. D(C 6,C 5,C 4,H 16) -161.53 -0.000259 -1.65 -163.18 + 110. D(C 6,C 5,C 4,C 3) -38.50 0.000156 -1.71 -40.21 + 111. D(C 7,C 6,C 5,H 18) 99.55 0.000182 2.38 101.94 + 112. D(C 7,C 6,C 5,C 4) -23.08 -0.000108 2.21 -20.87 + 113. D(H 20,C 6,C 5,H 19) -23.35 0.000418 2.39 -20.97 + 114. D(H 20,C 6,C 5,H 18) -139.78 0.000248 2.39 -137.39 + 115. D(H 20,C 6,C 5,C 4) 97.59 -0.000042 2.22 99.81 + 116. D(C 7,C 6,C 5,H 19) -144.02 0.000353 2.38 -141.64 + 117. D(C 8,C 7,C 6,H 20) 72.13 0.000869 -0.50 71.64 + 118. D(C 8,C 7,C 6,C 5) -166.83 0.000074 -0.52 -167.36 + 119. D(C 2,C 7,C 6,H 21) -171.28 0.000097 -0.47 -171.76 + 120. D(C 2,C 7,C 6,H 20) -55.17 0.000678 -0.51 -55.68 + 121. D(C 2,C 7,C 6,C 5) 65.86 -0.000117 -0.54 65.32 + 122. D(C 8,C 7,C 2,H 13) 72.96 0.000358 -2.32 70.64 + 123. D(C 8,C 7,C 2,C 3) -170.21 0.000159 -2.01 -172.22 + 124. D(C 8,C 7,C 2,C 1) -44.76 0.000654 -2.11 -46.88 + 125. D(C 6,C 7,C 2,H 13) -158.96 0.000308 -2.29 -161.25 + 126. D(C 6,C 7,C 2,C 3) -42.14 0.000109 -1.98 -44.11 + 127. D(C 8,C 7,C 6,H 21) -43.98 0.000288 -0.45 -44.44 + 128. D(C 6,C 7,C 2,C 1) 83.31 0.000605 -2.08 81.23 + 129. D(H 23,C 8,C 7,H 22) 45.49 0.000750 -0.95 44.54 + 130. D(H 23,C 8,C 7,C 6) 162.07 0.000020 -0.94 161.13 + 131. D(H 23,C 8,C 7,C 2) -72.08 0.000107 -0.95 -73.03 + 132. D(C 9,C 8,C 7,H 22) 166.72 0.000674 -0.87 165.85 + 133. D(C 9,C 8,C 7,C 6) -76.71 -0.000057 -0.86 -77.56 + 134. D(C 9,C 8,C 7,C 2) 49.15 0.000031 -0.87 48.28 + 135. D(H 25,C 9,C 8,H 23) -85.39 -0.000245 2.16 -83.22 + 136. D(H 25,C 9,C 8,C 7) 153.49 0.000180 2.07 155.56 + 137. D(C 0,C 9,C 8,H 24) -150.35 -0.000232 1.91 -148.45 + 138. D(C 0,C 9,C 8,H 23) 94.16 -0.000271 2.02 96.18 + 139. D(C 0,C 9,C 8,C 7) -26.96 0.000155 1.93 -25.03 + 140. D(H 25,C 9,C 0,H 10) -0.63 0.000142 -0.23 -0.87 + 141. D(H 25,C 9,C 0,C 1) 178.82 -0.000186 0.13 178.95 + 142. D(C 8,C 9,C 0,H 10) 179.82 0.000162 -0.09 179.73 + 143. D(C 8,C 9,C 0,C 1) -0.72 -0.000166 0.27 -0.45 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.384 %) +Internal coordinates : 0.000 s ( 0.467 %) +B/P matrices and projection : 0.002 s (32.638 %) +Hessian update/contruction : 0.000 s ( 5.643 %) +Making the step : 0.003 s (46.511 %) +Converting the step to Cartesian: 0.000 s ( 2.905 %) +Storing new data : 0.000 s ( 0.501 %) +Checking convergence : 0.000 s ( 0.785 %) +Final printing : 0.001 s (10.167 %) +Total time : 0.006 s + +Time for energy+gradient : 6.836 s +Time for complete geometry iter : 7.369 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.431692 0.657842 -0.542677 + C -1.191146 1.495675 -0.381460 + C -0.067012 0.907138 0.518359 + C 1.343423 1.349300 0.012879 + C 2.399076 0.250905 0.186937 + C 2.013034 -0.999546 -0.635392 + C 0.492563 -1.303453 -0.572357 + C -0.146234 -0.637602 0.658604 + C -1.576483 -1.130435 0.970956 + C -2.621527 -0.530677 0.066945 + H -3.215733 1.068232 -1.203480 + H -0.799145 1.726052 -1.399557 + H -1.494190 2.496330 0.004858 + H -0.211310 1.316032 1.541628 + H 1.649990 2.284334 0.525718 + H 1.276223 1.595341 -1.070872 + H 3.403089 0.616230 -0.110762 + H 2.477351 -0.008374 1.266382 + H 2.599476 -1.873897 -0.281730 + H 2.317640 -0.834342 -1.690994 + H -0.004376 -0.924976 -1.492656 + H 0.309329 -2.397519 -0.552333 + H 0.476055 -0.932125 1.531159 + H -1.822041 -0.874216 2.028270 + H -1.608785 -2.239341 0.920286 + H -3.567577 -1.076905 -0.089221 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.595233 1.243141 -1.025511 + 1 C 6.0000 0 12.011 -2.250941 2.826416 -0.720855 + 2 C 6.0000 0 12.011 -0.126633 1.714242 0.979557 + 3 C 6.0000 0 12.011 2.538702 2.549807 0.024338 + 4 C 6.0000 0 12.011 4.533597 0.474142 0.353260 + 5 C 6.0000 0 12.011 3.804084 -1.888869 -1.200717 + 6 C 6.0000 0 12.011 0.930809 -2.463169 -1.081599 + 7 C 6.0000 0 12.011 -0.276343 -1.204894 1.244581 + 8 C 6.0000 0 12.011 -2.979121 -2.136213 1.834840 + 9 C 6.0000 0 12.011 -4.953968 -1.002835 0.126508 + 10 H 1.0000 0 1.008 -6.076855 2.018666 -2.274248 + 11 H 1.0000 0 1.008 -1.510165 3.261765 -2.644779 + 12 H 1.0000 0 1.008 -2.823610 4.717379 0.009180 + 13 H 1.0000 0 1.008 -0.399318 2.486941 2.913254 + 14 H 1.0000 0 1.008 3.118030 4.316765 0.993463 + 15 H 1.0000 0 1.008 2.411712 3.014757 -2.023654 + 16 H 1.0000 0 1.008 6.430907 1.164505 -0.209310 + 17 H 1.0000 0 1.008 4.681515 -0.015824 2.393115 + 18 H 1.0000 0 1.008 4.912298 -3.541153 -0.532392 + 19 H 1.0000 0 1.008 4.379704 -1.576678 -3.195516 + 20 H 1.0000 0 1.008 -0.008270 -1.747951 -2.820711 + 21 H 1.0000 0 1.008 0.584547 -4.530654 -1.043759 + 22 H 1.0000 0 1.008 0.899614 -1.761462 2.893472 + 23 H 1.0000 0 1.008 -3.443159 -1.652029 3.832875 + 24 H 1.0000 0 1.008 -3.040163 -4.231741 1.739089 + 25 H 1.0000 0 1.008 -6.741743 -2.035055 -0.168604 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505625899106 0.00000000 0.00000000 + C 2 1 0 1.555548251614 116.54054683 0.00000000 + C 3 2 1 1.562159938789 110.99014982 147.79087964 + C 4 3 2 1.533352402222 112.46430419 216.07661699 + C 5 4 3 1.545601119214 110.31569502 61.38787899 + C 6 5 4 1.551826701579 112.42975123 319.80307149 + C 7 6 5 1.538403110999 110.76792574 339.10817252 + C 8 7 6 1.544687557127 114.09052892 192.55680484 + C 1 2 3 1.349167690524 123.90090838 1.68693720 + H 1 2 3 1.104446295954 116.24456891 181.53552085 + H 2 1 3 1.115015552992 107.87094533 125.08491933 + H 2 1 3 1.114623963137 108.22013767 235.98548319 + H 3 2 1 1.111348175850 107.43222913 265.80156465 + H 4 3 2 1.109628817385 109.77977970 91.75899458 + H 4 3 2 1.113358584175 108.84610501 335.81196141 + H 5 4 3 1.109111950895 110.90403558 184.11665558 + H 5 4 3 1.112902944857 108.99058337 300.28224045 + H 6 5 4 1.110621767403 109.61015667 196.48315752 + H 6 5 4 1.111023212698 108.46506276 81.23272931 + H 7 6 5 1.112269040607 109.72490174 99.77575098 + H 7 6 5 1.109484321116 110.83419944 216.58014672 + H 8 7 6 1.111459001532 106.31930368 308.97545641 + H 9 8 7 1.115285377022 108.80002955 161.15636138 + H 9 8 7 1.110532480032 109.65092855 46.30857380 + H 10 1 2 1.103522867294 119.52006214 178.96470997 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.845220609449 0.00000000 0.00000000 + C 2 1 0 2.939560183651 116.54054683 0.00000000 + C 3 2 1 2.952054461694 110.99014982 147.79087964 + C 4 3 2 2.897616106989 112.46430419 216.07661699 + C 5 4 3 2.920762827597 110.31569502 61.38787899 + C 6 5 4 2.932527473291 112.42975123 319.80307149 + C 7 6 5 2.907160563360 110.76792574 339.10817252 + C 8 7 6 2.919036445445 114.09052892 192.55680484 + C 1 2 3 2.549557443826 123.90090838 1.68693720 + H 1 2 3 2.087101028977 116.24456891 181.53552085 + H 2 1 3 2.107074030218 107.87094533 125.08491933 + H 2 1 3 2.106334032635 108.22013767 235.98548319 + H 3 2 1 2.100143691789 107.43222913 265.80156465 + H 4 3 2 2.096894575164 109.77977970 91.75899458 + H 4 3 2 2.103942812941 108.84610501 335.81196141 + H 5 4 3 2.095917839050 110.90403558 184.11665558 + H 5 4 3 2.103081779415 108.99058337 300.28224045 + H 6 5 4 2.098770978764 109.61015667 196.48315752 + H 6 5 4 2.099529600429 108.46506276 81.23272931 + H 7 6 5 2.101883873986 109.72490174 99.77575098 + H 7 6 5 2.096621516789 110.83419944 216.58014672 + H 8 7 6 2.100353121977 106.31930368 308.97545641 + H 9 8 7 2.107583923738 108.80002955 161.15636138 + H 9 8 7 2.098602250085 109.65092855 46.30857380 + H 10 1 2 2.085356001705 119.52006214 178.96470997 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5561 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13958 + la=0 lb=0: 1862 shell pairs + la=1 lb=0: 2102 shell pairs + la=1 lb=1: 616 shell pairs + la=2 lb=0: 588 shell pairs + la=2 lb=1: 340 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.73 + MB left = 4085.27 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.040396009090 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.524e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110310 +Total number of batches ... 1738 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4243 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8615113656352378 0.00e+00 6.22e-04 5.69e-03 2.01e-02 0.700 0.2 + 2 -389.8623101393714023 -7.99e-04 5.69e-04 5.20e-03 1.56e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8629283465703566 -6.18e-04 4.44e-04 3.95e-03 1.13e-02 0.700 0.2 + 4 -389.8633679158912173 -4.40e-04 1.10e-03 9.48e-03 8.04e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8643973349470571 -1.03e-03 4.54e-05 2.78e-04 1.33e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8643980039687449 -6.69e-07 4.01e-05 2.95e-04 6.18e-05 0.2 + 7 -389.8643981697579193 -1.66e-07 7.80e-06 4.82e-05 7.33e-06 0.2 + 8 -389.8643981678649197 1.89e-09 4.45e-06 3.22e-05 2.01e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86439817790767 Eh -10608.74961 eV + +Components: +Nuclear Repulsion : 555.04039600908982 Eh 15103.41702 eV +Electronic Energy : -944.90479418699749 Eh -25712.16663 eV +One Electron Energy: -1625.84118969453357 Eh -44241.38796 eV +Two Electron Energy: 680.93639550753608 Eh 18529.22133 eV + +Virial components: +Potential Energy : -774.79019555975583 Eh -21083.11307 eV +Kinetic Energy : 384.92579738184816 Eh 10474.36345 eV +Virial Ratio : 2.01283000731479 + +DFT components: +N(Alpha) : 38.000018548351 electrons +N(Beta) : 38.000018548351 electrons +N(Total) : 76.000037096703 electrons +E(X) : -57.056690069601 Eh +E(C) : -2.515944544847 Eh +E(XC) : -59.572634614448 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.8930e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2175e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.4532e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3316e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.0126e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.1337e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.4 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.5 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028104907 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.892503084877 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000571485 0.000221506 -0.000200645 + 2 C : -0.000287024 0.000528303 -0.000158118 + 3 C : 0.000012565 0.000332243 0.000178521 + 4 C : 0.000374281 0.000445522 0.000009737 + 5 C : 0.000537040 0.000065353 0.000072322 + 6 C : 0.000451218 -0.000300517 -0.000208466 + 7 C : 0.000219663 -0.000511683 -0.000240657 + 8 C : -0.000026676 -0.000238284 0.000242630 + 9 C : -0.000341365 -0.000369940 0.000332424 + 10 C : -0.000590588 -0.000159253 0.000017276 + 11 H : -0.000115773 0.000045615 -0.000067289 + 12 H : -0.000085287 0.000149666 -0.000095604 + 13 H : -0.000080255 0.000148825 -0.000017351 + 14 H : 0.000003047 0.000127298 0.000112963 + 15 H : 0.000100706 0.000135423 0.000034623 + 16 H : 0.000104394 0.000118724 -0.000034613 + 17 H : 0.000128022 0.000028871 -0.000001863 + 18 H : 0.000144923 0.000017455 0.000039538 + 19 H : 0.000105344 -0.000086932 -0.000036215 + 20 H : 0.000104975 -0.000067942 -0.000083957 + 21 H : 0.000056021 -0.000127499 -0.000116054 + 22 H : 0.000046598 -0.000171756 -0.000061271 + 23 H : 0.000015325 -0.000083374 0.000104944 + 24 H : -0.000089819 -0.000081360 0.000121926 + 25 H : -0.000083308 -0.000119119 0.000067788 + 26 H : -0.000132541 -0.000047146 -0.000012592 + +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 ... 0.0018863955 +RMS gradient ... 0.0002135922 +MAX gradient ... 0.0005905876 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000544188 0.001484964 -0.002436144 + 2 C : 0.001169820 0.000429805 0.001224279 + 3 C : 0.000866036 -0.000120293 0.000078283 + 4 C : 0.001658225 0.001081835 -0.000988344 + 5 C : 0.003274310 0.001341919 -0.001270642 + 6 C : -0.001807776 -0.001413966 -0.000249673 + 7 C : 0.000102986 -0.002248656 0.001139014 + 8 C : 0.001952848 0.002663605 0.001241124 + 9 C : -0.001561127 -0.003019108 0.001645786 + 10 C : -0.001835899 -0.003052251 0.001422400 + 11 H : 0.000155439 0.000251373 -0.000598269 + 12 H : -0.001318159 0.001400775 0.000153577 + 13 H : -0.001091499 0.000081896 -0.000457299 + 14 H : 0.000492330 -0.000266372 -0.000204773 + 15 H : -0.000629301 -0.000191305 0.000728444 + 16 H : -0.000298965 -0.000603818 -0.000539177 + 17 H : -0.000047291 -0.000125848 0.000507144 + 18 H : -0.000757816 -0.000015648 0.000836030 + 19 H : -0.000051737 -0.000292129 -0.000326656 + 20 H : 0.000171135 0.000966142 0.000128437 + 21 H : 0.000989712 0.000818402 -0.001043969 + 22 H : -0.000480049 0.000243383 0.000353384 + 23 H : 0.000014063 -0.000978001 -0.000547596 + 24 H : 0.000330754 0.000800644 -0.000326588 + 25 H : -0.000206531 0.000460273 -0.000064663 + 26 H : -0.000547323 0.000302378 -0.000404109 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0003592392 0.0004918951 0.0000327606 + +Norm of the Cartesian gradient ... 0.0100422944 +RMS gradient ... 0.0011370659 +MAX gradient ... 0.0032743096 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.294 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.061 sec ( 4.7%) +RI-J Coulomb gradient .... 0.267 sec ( 20.6%) +XC gradient .... 0.921 sec ( 71.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.892503085 Eh +Current gradient norm .... 0.010042294 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.819744509 +Lowest eigenvalues of augmented Hessian: + -0.000844519 0.001049183 0.005674550 0.016144078 0.023688574 +Length of the computed step .... 0.698668147 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000557 + iter: 5 x= -0.002524 g= 67.426916 f(x)= 0.005448 +The output lambda is .... -0.002527 (9 iterations) +The final length of the internal step .... 0.311111111 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0260164181 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0534198625 RMS(Int)= 0.5216064907 + Iter 5: RMS(Cart)= 0.0000000183 RMS(Int)= 0.0000000124 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000363148 +Previously predicted energy change .... -0.000328261 +Actually observed energy change .... -0.000452250 +Ratio of predicted to observed change .... 1.377716903 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004522504 0.0000050000 NO + RMS gradient 0.0006937449 0.0001000000 NO + MAX gradient 0.0034515946 0.0003000000 NO + RMS step 0.0260164181 0.0020000000 NO + MAX step 0.0753620463 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0018 Max(Angles) 0.28 + Max(Dihed) 4.32 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) 1.5056 0.001560 -0.0001 1.5055 + 2. B(C 2,C 1) 1.5555 0.002350 -0.0018 1.5538 + 3. B(C 3,C 2) 1.5622 0.001712 0.0013 1.5635 + 4. B(C 4,C 3) 1.5334 0.000861 0.0002 1.5336 + 5. B(C 5,C 4) 1.5456 0.001538 -0.0009 1.5447 + 6. B(C 6,C 5) 1.5518 0.000013 0.0008 1.5527 + 7. B(C 7,C 2) 1.5531 0.000911 -0.0002 1.5529 + 8. B(C 7,C 6) 1.5384 0.000438 0.0001 1.5385 + 9. B(C 8,C 7) 1.5447 0.003452 0.0001 1.5448 + 10. B(C 9,C 8) 1.5063 0.001503 -0.0006 1.5058 + 11. B(C 9,C 0) 1.3492 0.003178 -0.0003 1.3489 + 12. B(H 10,C 0) 1.1044 0.000343 0.0000 1.1045 + 13. B(H 11,C 1) 1.1150 -0.000315 0.0007 1.1157 + 14. B(H 12,C 1) 1.1146 0.000213 -0.0001 1.1145 + 15. B(H 13,C 2) 1.1113 -0.000349 0.0001 1.1114 + 16. B(H 14,C 3) 1.1096 0.000004 -0.0001 1.1095 + 17. B(H 15,C 3) 1.1134 0.000403 -0.0001 1.1133 + 18. B(H 16,C 4) 1.1091 -0.000223 -0.0000 1.1091 + 19. B(H 17,C 4) 1.1129 0.000767 -0.0001 1.1128 + 20. B(H 18,C 5) 1.1106 0.000099 -0.0001 1.1105 + 21. B(H 19,C 5) 1.1110 0.000067 0.0000 1.1111 + 22. B(H 20,C 6) 1.1123 0.000702 0.0000 1.1123 + 23. B(H 21,C 6) 1.1095 -0.000156 -0.0001 1.1094 + 24. B(H 22,C 7) 1.1115 -0.000165 -0.0001 1.1113 + 25. B(H 23,C 8) 1.1153 -0.000205 -0.0000 1.1152 + 26. B(H 24,C 8) 1.1105 -0.000448 0.0002 1.1107 + 27. B(H 25,C 9) 1.1035 0.000378 0.0001 1.1036 + 28. A(C 1,C 0,H 10) 116.24 -0.000468 -0.11 116.13 + 29. A(C 9,C 0,H 10) 119.85 0.000367 -0.03 119.82 + 30. A(C 1,C 0,C 9) 123.90 0.000100 0.15 124.05 + 31. A(H 11,C 1,H 12) 103.09 -0.000690 -0.05 103.04 + 32. A(C 2,C 1,H 12) 109.61 0.000987 0.03 109.64 + 33. A(C 2,C 1,H 11) 110.63 0.000715 -0.02 110.61 + 34. A(C 0,C 1,H 11) 107.87 -0.000902 -0.11 107.76 + 35. A(C 0,C 1,C 2) 116.54 0.000657 0.08 116.62 + 36. A(C 0,C 1,H 12) 108.22 -0.000983 0.08 108.30 + 37. A(C 7,C 2,H 13) 106.03 0.000026 0.02 106.05 + 38. A(C 1,C 2,H 13) 107.43 -0.000196 -0.03 107.40 + 39. A(C 3,C 2,H 13) 108.12 -0.000223 0.18 108.30 + 40. A(C 1,C 2,C 7) 113.06 -0.000334 -0.28 112.78 + 41. A(C 1,C 2,C 3) 110.99 0.000599 -0.07 110.92 + 42. A(C 3,C 2,C 7) 110.90 0.000087 0.19 111.09 + 43. A(H 14,C 3,H 15) 106.28 0.000834 0.04 106.32 + 44. A(C 4,C 3,H 15) 108.08 -0.000320 -0.02 108.06 + 45. A(C 2,C 3,H 14) 109.78 -0.000422 -0.02 109.76 + 46. A(C 2,C 3,C 4) 112.46 -0.000001 0.19 112.66 + 47. A(C 4,C 3,H 14) 111.16 0.000114 -0.13 111.03 + 48. A(C 2,C 3,H 15) 108.85 -0.000159 -0.04 108.80 + 49. A(C 5,C 4,H 16) 110.47 0.000554 -0.06 110.42 + 50. A(C 3,C 4,H 16) 110.90 0.000415 -0.07 110.84 + 51. A(C 3,C 4,C 5) 110.32 -0.000701 0.12 110.44 + 52. A(H 16,C 4,H 17) 105.87 0.000146 0.00 105.87 + 53. A(C 5,C 4,H 17) 110.19 -0.000118 -0.03 110.16 + 54. A(C 3,C 4,H 17) 108.99 -0.000270 -0.01 108.98 + 55. A(C 4,C 5,C 6) 112.43 0.000768 0.19 112.62 + 56. A(H 18,C 5,H 19) 105.95 0.000243 -0.05 105.90 + 57. A(C 6,C 5,H 19) 109.65 0.000325 0.05 109.71 + 58. A(C 4,C 5,H 19) 108.47 -0.000983 -0.21 108.25 + 59. A(C 6,C 5,H 18) 110.50 -0.000568 0.05 110.55 + 60. A(C 4,C 5,H 18) 109.61 0.000175 -0.05 109.56 + 61. A(H 20,C 6,H 21) 106.06 0.000543 0.01 106.07 + 62. A(C 5,C 6,H 21) 110.83 0.000536 -0.01 110.83 + 63. A(C 7,C 6,H 20) 109.22 0.000582 -0.02 109.21 + 64. A(C 5,C 6,H 20) 109.72 -0.000953 -0.06 109.67 + 65. A(C 7,C 6,H 21) 110.11 -0.000636 -0.08 110.02 + 66. A(C 5,C 6,C 7) 110.77 -0.000050 0.14 110.91 + 67. A(C 8,C 7,H 22) 105.97 -0.000252 -0.11 105.86 + 68. A(C 6,C 7,H 22) 106.32 -0.000377 0.06 106.38 + 69. A(C 2,C 7,H 22) 107.81 0.000525 0.08 107.89 + 70. A(C 6,C 7,C 8) 114.09 -0.000169 0.00 114.09 + 71. A(C 2,C 7,C 8) 112.51 0.000320 -0.00 112.51 + 72. A(C 2,C 7,C 6) 109.70 -0.000050 -0.01 109.69 + 73. A(H 23,C 8,H 24) 105.44 0.000195 -0.05 105.39 + 74. A(C 7,C 8,C 9) 113.20 0.000451 0.28 113.48 + 75. A(C 9,C 8,H 24) 110.49 -0.000286 -0.09 110.40 + 76. A(C 7,C 8,H 24) 109.65 0.000182 -0.07 109.58 + 77. A(C 9,C 8,H 23) 108.95 0.000074 -0.08 108.87 + 78. A(C 7,C 8,H 23) 108.80 -0.000644 -0.02 108.78 + 79. A(C 0,C 9,C 8) 121.62 -0.000860 0.23 121.86 + 80. A(C 8,C 9,H 25) 118.86 0.001105 -0.14 118.72 + 81. A(C 0,C 9,H 25) 119.52 -0.000245 -0.10 119.42 + 82. D(C 2,C 1,C 0,H 10) -178.46 0.000212 -3.06 -181.52 + 83. D(H 11,C 1,C 0,H 10) -53.38 0.000908 -3.12 -56.50 + 84. D(H 11,C 1,C 0,C 9) 126.77 0.001271 -3.50 123.27 + 85. D(C 2,C 1,C 0,C 9) 1.69 0.000575 -3.45 -1.76 + 86. D(H 12,C 1,C 0,C 9) -122.33 -0.000417 -3.60 -125.93 + 87. D(C 7,C 2,C 1,H 12) 145.73 -0.000669 4.32 150.05 + 88. D(C 3,C 2,C 1,C 0) 147.79 -0.000326 4.10 151.89 + 89. D(C 3,C 2,C 1,H 11) 24.11 -0.000219 4.21 28.32 + 90. D(C 7,C 2,C 1,H 11) -101.24 -0.000553 4.24 -97.01 + 91. D(C 3,C 2,C 1,H 12) -88.91 -0.000335 4.29 -84.62 + 92. D(C 7,C 2,C 1,C 0) 22.43 -0.000660 4.13 26.57 + 93. D(H 14,C 3,C 2,C 1) 91.76 -0.000230 2.90 94.65 + 94. D(C 4,C 3,C 2,C 7) -17.37 -0.000314 2.56 -14.81 + 95. D(C 4,C 3,C 2,C 1) -143.92 -0.000397 2.82 -141.10 + 96. D(C 4,C 3,C 2,H 13) 98.48 -0.000365 2.77 101.25 + 97. D(H 14,C 3,C 2,H 13) -25.83 -0.000198 2.84 -22.99 + 98. D(H 14,C 3,C 2,C 7) -141.69 -0.000146 2.63 -139.05 + 99. D(H 16,C 4,C 3,H 14) -52.33 -0.000347 -1.06 -53.39 + 100. D(C 5,C 4,C 3,H 15) -58.79 0.000030 -1.06 -59.85 + 101. D(H 16,C 4,C 3,C 2) -175.88 0.000121 -1.04 -176.93 + 102. D(C 5,C 4,C 3,H 14) -175.06 -0.000851 -1.01 -176.07 + 103. D(C 5,C 4,C 3,C 2) 61.39 -0.000383 -0.99 60.40 + 104. D(H 16,C 4,C 3,H 15) 63.94 0.000533 -1.11 62.83 + 105. D(H 18,C 5,C 4,H 17) -43.13 -0.000623 -1.69 -44.82 + 106. D(H 18,C 5,C 4,H 16) 73.50 -0.000184 -1.74 71.76 + 107. D(H 18,C 5,C 4,C 3) -163.52 0.000240 -1.80 -165.32 + 108. D(C 6,C 5,C 4,H 17) 80.19 -0.000690 -1.50 78.69 + 109. D(C 6,C 5,C 4,H 16) -163.18 -0.000252 -1.56 -164.74 + 110. D(C 6,C 5,C 4,C 3) -40.20 0.000173 -1.62 -41.81 + 111. D(C 7,C 6,C 5,H 18) 101.93 0.000237 2.33 104.26 + 112. D(C 7,C 6,C 5,C 4) -20.89 -0.000120 2.20 -18.69 + 113. D(H 20,C 6,C 5,H 19) -20.97 0.000464 2.35 -18.62 + 114. D(H 20,C 6,C 5,H 18) -137.40 0.000308 2.35 -135.05 + 115. D(H 20,C 6,C 5,C 4) 99.78 -0.000049 2.23 102.00 + 116. D(C 7,C 6,C 5,H 19) -141.64 0.000394 2.33 -139.31 + 117. D(C 8,C 7,C 6,H 20) 71.59 0.001031 -0.62 70.98 + 118. D(C 8,C 7,C 6,C 5) -167.44 0.000193 -0.61 -168.05 + 119. D(C 2,C 7,C 6,H 21) -171.76 0.000142 -0.56 -172.31 + 120. D(C 2,C 7,C 6,H 20) -55.67 0.000774 -0.61 -56.28 + 121. D(C 2,C 7,C 6,C 5) 65.29 -0.000065 -0.60 64.69 + 122. D(C 8,C 7,C 2,H 13) 70.61 0.000323 -2.25 68.36 + 123. D(C 8,C 7,C 2,C 3) -172.25 0.000117 -1.94 -174.19 + 124. D(C 8,C 7,C 2,C 1) -46.85 0.000727 -2.10 -48.94 + 125. D(C 6,C 7,C 2,H 13) -161.24 0.000307 -2.26 -163.50 + 126. D(C 6,C 7,C 2,C 3) -44.10 0.000101 -1.94 -46.05 + 127. D(C 8,C 7,C 6,H 21) -44.49 0.000400 -0.56 -45.06 + 128. D(C 6,C 7,C 2,C 1) 81.30 0.000711 -2.10 79.20 + 129. D(H 23,C 8,C 7,H 22) 44.53 0.000774 -0.96 43.58 + 130. D(H 23,C 8,C 7,C 6) 161.16 0.000059 -0.97 160.19 + 131. D(H 23,C 8,C 7,C 2) -73.05 0.000122 -0.98 -74.02 + 132. D(C 9,C 8,C 7,H 22) 165.81 0.000709 -0.87 164.94 + 133. D(C 9,C 8,C 7,C 6) -77.57 -0.000006 -0.88 -78.45 + 134. D(C 9,C 8,C 7,C 2) 48.23 0.000057 -0.89 47.34 + 135. D(H 25,C 9,C 8,H 23) -83.23 -0.000242 2.14 -81.09 + 136. D(H 25,C 9,C 8,C 7) 155.58 0.000227 2.03 157.61 + 137. D(C 0,C 9,C 8,H 24) -148.43 -0.000170 1.88 -146.55 + 138. D(C 0,C 9,C 8,H 23) 96.18 -0.000288 2.03 98.21 + 139. D(C 0,C 9,C 8,C 7) -25.01 0.000181 1.92 -23.09 + 140. D(H 25,C 9,C 0,H 10) -0.88 0.000144 -0.21 -1.09 + 141. D(H 25,C 9,C 0,C 1) 178.96 -0.000232 0.18 179.15 + 142. D(C 8,C 9,C 0,H 10) 179.71 0.000182 -0.10 179.61 + 143. D(C 8,C 9,C 0,C 1) -0.45 -0.000194 0.29 -0.15 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.384 %) +Internal coordinates : 0.000 s ( 0.467 %) +B/P matrices and projection : 0.002 s (32.888 %) +Hessian update/contruction : 0.000 s ( 5.556 %) +Making the step : 0.003 s (48.056 %) +Converting the step to Cartesian: 0.000 s ( 2.653 %) +Storing new data : 0.000 s ( 0.484 %) +Checking convergence : 0.000 s ( 0.584 %) +Final printing : 0.001 s ( 8.927 %) +Total time : 0.006 s + +Time for energy+gradient : 6.369 s +Time for complete geometry iter : 6.913 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.436490 0.656928 -0.535637 + C -1.174721 1.470537 -0.424070 + C -0.072541 0.905652 0.513040 + C 1.349341 1.358031 0.047097 + C 2.397127 0.247931 0.198567 + C 2.006950 -0.980254 -0.654207 + C 0.489953 -1.302684 -0.574855 + C -0.146317 -0.637397 0.657561 + C -1.574719 -1.131423 0.978023 + C -2.630794 -0.520650 0.094222 + H -3.229635 1.072981 -1.181951 + H -0.775726 1.625037 -1.454511 + H -1.447911 2.502460 -0.103612 + H -0.255159 1.319079 1.528422 + H 1.652975 2.271433 0.598958 + H 1.301637 1.643664 -1.027852 + H 3.404251 0.613847 -0.087578 + H 2.470672 -0.037486 1.271641 + H 2.609722 -1.858594 -0.340406 + H 2.291965 -0.776433 -1.708568 + H -0.018868 -0.935865 -1.493436 + H 0.319046 -2.398478 -0.546437 + H 0.478866 -0.929858 1.528589 + H -1.809038 -0.888852 2.041049 + H -1.609130 -2.239784 0.913984 + H -3.591458 -1.049822 -0.028544 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.604298 1.241414 -1.012208 + 1 C 6.0000 0 12.011 -2.219902 2.778912 -0.801376 + 2 C 6.0000 0 12.011 -0.137083 1.711435 0.969506 + 3 C 6.0000 0 12.011 2.549885 2.566306 0.089001 + 4 C 6.0000 0 12.011 4.529913 0.468522 0.375237 + 5 C 6.0000 0 12.011 3.792587 -1.852411 -1.236271 + 6 C 6.0000 0 12.011 0.925877 -2.461716 -1.086319 + 7 C 6.0000 0 12.011 -0.276498 -1.204506 1.242610 + 8 C 6.0000 0 12.011 -2.975787 -2.138079 1.848196 + 9 C 6.0000 0 12.011 -4.971480 -0.983886 0.178054 + 10 H 1.0000 0 1.008 -6.103125 2.027640 -2.233564 + 11 H 1.0000 0 1.008 -1.465909 3.070875 -2.748627 + 12 H 1.0000 0 1.008 -2.736154 4.728965 -0.195798 + 13 H 1.0000 0 1.008 -0.482181 2.492698 2.888299 + 14 H 1.0000 0 1.008 3.123669 4.292387 1.131866 + 15 H 1.0000 0 1.008 2.459737 3.106076 -1.942358 + 16 H 1.0000 0 1.008 6.433102 1.160002 -0.165498 + 17 H 1.0000 0 1.008 4.668893 -0.070837 2.403053 + 18 H 1.0000 0 1.008 4.931660 -3.512233 -0.643274 + 19 H 1.0000 0 1.008 4.331185 -1.467246 -3.228726 + 20 H 1.0000 0 1.008 -0.035656 -1.768529 -2.822185 + 21 H 1.0000 0 1.008 0.602909 -4.532467 -1.032616 + 22 H 1.0000 0 1.008 0.904925 -1.757177 2.888614 + 23 H 1.0000 0 1.008 -3.418586 -1.679687 3.857023 + 24 H 1.0000 0 1.008 -3.040814 -4.232579 1.727180 + 25 H 1.0000 0 1.008 -6.786872 -1.983876 -0.053940 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505478645786 0.00000000 0.00000000 + C 2 1 0 1.553084410954 116.29157739 0.00000000 + C 3 2 1 1.563169364895 111.12561804 151.80032683 + C 4 3 2 1.533987852876 112.48543968 219.01216027 + C 5 4 3 1.545282565244 110.37798155 60.35919603 + C 6 5 4 1.552912956240 112.54938526 318.20847972 + C 7 6 5 1.538276687835 110.80568971 341.27764959 + C 8 7 6 1.545021184464 114.22302750 191.82640479 + C 1 2 3 1.349506276955 123.89451634 358.20787004 + H 1 2 3 1.104491083595 116.20913332 178.47563601 + H 2 1 3 1.115740099791 107.82494862 124.98952243 + H 2 1 3 1.114536835245 108.43606327 235.86317668 + H 3 2 1 1.111427223319 107.41815907 270.10511837 + H 4 3 2 1.109526071798 109.81051961 94.75514219 + H 4 3 2 1.113273429908 108.84978737 338.75810745 + H 5 4 3 1.109085892490 110.85595535 183.04752739 + H 5 4 3 1.112816010750 109.02406948 299.20413274 + H 6 5 4 1.110533819686 109.61101352 194.70034961 + H 6 5 4 1.111060214326 108.24735517 79.62878514 + H 7 6 5 1.112315616176 109.64511325 101.95754715 + H 7 6 5 1.109405840976 110.90875542 218.73756847 + H 8 7 6 1.111339453728 106.34542091 308.20764767 + H 9 8 7 1.115243963907 108.80833274 160.22444847 + H 9 8 7 1.110743307683 109.61820158 45.44388988 + H 10 1 2 1.103616595707 119.45988024 179.16954752 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.844942341002 0.00000000 0.00000000 + C 2 1 0 2.934904199565 116.29157739 0.00000000 + C 3 2 1 2.953962000587 111.12561804 151.80032683 + C 4 3 2 2.898816934697 112.48543968 219.01216027 + C 5 4 3 2.920160847835 110.37798155 60.35919603 + C 6 5 4 2.934580197112 112.54938526 318.20847972 + C 7 6 5 2.906921658203 110.80568971 341.27764959 + C 8 7 6 2.919666909743 114.22302750 191.82640479 + C 1 2 3 2.550197279453 123.89451634 358.20787004 + H 1 2 3 2.087185665353 116.20913332 178.47563601 + H 2 1 3 2.108443225238 107.82494862 124.98952243 + H 2 1 3 2.106169384780 108.43606327 235.86317668 + H 3 2 1 2.100293069858 107.41815907 270.10511837 + H 4 3 2 2.096700414143 109.81051961 94.75514219 + H 4 3 2 2.103781894698 108.84978737 338.75810745 + H 5 4 3 2.095868595801 110.85595535 183.04752739 + H 5 4 3 2.102917497761 109.02406948 299.20413274 + H 6 5 4 2.098604781664 109.61101352 194.70034961 + H 6 5 4 2.099599523373 108.24735517 79.62878514 + H 7 6 5 2.101971889056 109.64511325 101.95754715 + H 7 6 5 2.096473210817 110.90875542 218.73756847 + H 8 7 6 2.100127209368 106.34542091 308.20764767 + H 9 8 7 2.107505664294 108.80833274 160.22444847 + H 9 8 7 2.099000656606 109.61820158 45.44388988 + H 10 1 2 2.085533122736 119.45988024 179.16954752 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5565 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13963 + la=0 lb=0: 1862 shell pairs + la=1 lb=0: 2104 shell pairs + la=1 lb=1: 619 shell pairs + la=2 lb=0: 588 shell pairs + la=2 lb=1: 339 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.74 + MB left = 4085.26 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 555.171349881552 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.565e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110281 +Total number of batches ... 1738 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4242 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8619976927836888 0.00e+00 6.15e-04 5.74e-03 1.99e-02 0.700 0.2 + 2 -389.8627883996350647 -7.91e-04 5.64e-04 5.25e-03 1.54e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8634004187400706 -6.12e-04 4.41e-04 3.98e-03 1.12e-02 0.700 0.2 + 4 -389.8638356074960711 -4.35e-04 1.09e-03 9.56e-03 7.98e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8648547395450805 -1.02e-03 4.53e-05 2.76e-04 1.32e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8648554034980407 -6.64e-07 3.99e-05 2.87e-04 6.58e-05 0.2 + 7 -389.8648555719669275 -1.68e-07 6.89e-06 4.90e-05 5.56e-06 0.2 + 8 -389.8648555726023233 -6.35e-10 3.79e-06 2.95e-05 8.01e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86485558115794 Eh -10608.76206 eV + +Components: +Nuclear Repulsion : 555.17134988155249 Eh 15106.98045 eV +Electronic Energy : -945.03620546271043 Eh -25715.74251 eV +One Electron Energy: -1626.10075817590291 Eh -44248.45118 eV +Two Electron Energy: 681.06455271319248 Eh 18532.70866 eV + +Virial components: +Potential Energy : -774.78876781231156 Eh -21083.07421 eV +Kinetic Energy : 384.92391223115368 Eh 10474.31216 eV +Virial Ratio : 2.01283615590771 + +DFT components: +N(Alpha) : 38.000052681395 electrons +N(Beta) : 38.000052681395 electrons +N(Total) : 76.000105362791 electrons +E(X) : -57.056586083547 Eh +E(C) : -2.516002009505 Eh +E(XC) : -59.572588093052 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.3540e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9507e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.7892e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3167e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.0101e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2430e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028123014 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.892978594988 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000569208 0.000222393 -0.000199590 + 2 C : -0.000286552 0.000522364 -0.000175723 + 3 C : 0.000009973 0.000331296 0.000176178 + 4 C : 0.000373684 0.000447863 0.000023172 + 5 C : 0.000538935 0.000063293 0.000076833 + 6 C : 0.000454160 -0.000299152 -0.000214278 + 7 C : 0.000218183 -0.000513007 -0.000241780 + 8 C : -0.000027322 -0.000237930 0.000242093 + 9 C : -0.000339908 -0.000369257 0.000334891 + 10 C : -0.000590596 -0.000154992 0.000026054 + 11 H : -0.000116078 0.000045938 -0.000065793 + 12 H : -0.000088011 0.000147752 -0.000101347 + 13 H : -0.000079306 0.000148528 -0.000023406 + 14 H : 0.000000542 0.000126773 0.000110875 + 15 H : 0.000100317 0.000135350 0.000039595 + 16 H : 0.000103406 0.000121217 -0.000030524 + 17 H : 0.000128216 0.000028518 -0.000000771 + 18 H : 0.000145315 0.000016549 0.000040284 + 19 H : 0.000105004 -0.000086179 -0.000038520 + 20 H : 0.000107301 -0.000067504 -0.000086066 + 21 H : 0.000054465 -0.000127964 -0.000116629 + 22 H : 0.000046563 -0.000172395 -0.000061289 + 23 H : 0.000015519 -0.000083169 0.000104585 + 24 H : -0.000089297 -0.000081101 0.000122869 + 25 H : -0.000082976 -0.000119362 0.000067852 + 26 H : -0.000132329 -0.000045821 -0.000009561 + +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 ... 0.0018879412 +RMS gradient ... 0.0002137672 +MAX gradient ... 0.0005905959 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000486927 0.001440109 -0.002417316 + 2 C : 0.001218528 0.000254143 0.001370367 + 3 C : 0.000885758 -0.000235085 0.000125433 + 4 C : 0.001872584 0.001220907 -0.000945151 + 5 C : 0.003536683 0.001399883 -0.001177839 + 6 C : -0.002069443 -0.001549327 -0.000212788 + 7 C : 0.000118889 -0.002296815 0.001223313 + 8 C : 0.001990183 0.003003324 0.000980822 + 9 C : -0.001585945 -0.003146520 0.001814317 + 10 C : -0.001993702 -0.003285832 0.001587732 + 11 H : 0.000237067 0.000385743 -0.000668152 + 12 H : -0.001467479 0.001479177 -0.000066463 + 13 H : -0.001137273 0.000158841 -0.000649977 + 14 H : 0.000489287 -0.000362869 -0.000140519 + 15 H : -0.000769670 -0.000193719 0.000710385 + 16 H : -0.000329487 -0.000657232 -0.000562325 + 17 H : -0.000064219 -0.000144844 0.000541642 + 18 H : -0.000803079 -0.000037894 0.000860811 + 19 H : -0.000020648 -0.000283416 -0.000397307 + 20 H : 0.000263057 0.001022310 0.000174996 + 21 H : 0.001040342 0.000922179 -0.001130740 + 22 H : -0.000539489 0.000267316 0.000314680 + 23 H : -0.000000330 -0.001020693 -0.000552081 + 24 H : 0.000345737 0.000829194 -0.000315792 + 25 H : -0.000147432 0.000477292 -0.000061837 + 26 H : -0.000582991 0.000353828 -0.000406211 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0005565895 0.0003674071 0.0003727540 + +Norm of the Cartesian gradient ... 0.0106611237 +RMS gradient ... 0.0012071345 +MAX gradient ... 0.0035366833 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.299 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.063 sec ( 4.8%) +RI-J Coulomb gradient .... 0.276 sec ( 21.2%) +XC gradient .... 0.918 sec ( 70.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.4 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.892978595 Eh +Current gradient norm .... 0.010661124 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.776244396 +Lowest eigenvalues of augmented Hessian: + -0.001985514 0.001295277 0.003788952 0.015544240 0.022956496 +Length of the computed step .... 0.812156722 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000861 + iter: 5 x= -0.005282 g= 71.842592 f(x)= 0.075579 + iter: 10 x= -0.005880 g= 28.629115 f(x)= 0.000000 +The output lambda is .... -0.005880 (10 iterations) +The final length of the internal step .... 0.311111111 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0260164181 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0473708329 RMS(Int)= 0.0258807482 + Iter 5: RMS(Cart)= 0.0000000219 RMS(Int)= 0.0000000160 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000796415 +Previously predicted energy change .... -0.000363148 +Actually observed energy change .... -0.000475510 +Ratio of predicted to observed change .... 1.309412289 +New trust radius .... 0.311111111 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004755101 0.0000050000 NO + RMS gradient 0.0007365458 0.0001000000 NO + MAX gradient 0.0036013543 0.0003000000 NO + RMS step 0.0260164181 0.0020000000 NO + MAX step 0.0874010383 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0074 Max(Angles) 1.12 + Max(Dihed) 5.01 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) 1.5055 0.001473 -0.0035 1.5020 + 2. B(C 2,C 1) 1.5531 0.002488 -0.0074 1.5457 + 3. B(C 3,C 2) 1.5632 0.001795 -0.0053 1.5578 + 4. B(C 4,C 3) 1.5340 0.000931 -0.0011 1.5328 + 5. B(C 5,C 4) 1.5453 0.001590 -0.0018 1.5435 + 6. B(C 6,C 5) 1.5529 0.000003 0.0003 1.5532 + 7. B(C 7,C 2) 1.5516 0.000770 -0.0016 1.5499 + 8. B(C 7,C 6) 1.5383 0.000430 -0.0011 1.5372 + 9. B(C 8,C 7) 1.5450 0.003601 -0.0066 1.5384 + 10. B(C 9,C 8) 1.5065 0.001501 -0.0019 1.5045 + 11. B(C 9,C 0) 1.3495 0.003321 -0.0022 1.3474 + 12. B(H 10,C 0) 1.1045 0.000368 -0.0006 1.1039 + 13. B(H 11,C 1) 1.1157 -0.000261 0.0014 1.1172 + 14. B(H 12,C 1) 1.1145 0.000243 -0.0007 1.1138 + 15. B(H 13,C 2) 1.1114 -0.000341 0.0007 1.1121 + 16. B(H 14,C 3) 1.1095 -0.000014 0.0003 1.1098 + 17. B(H 15,C 3) 1.1133 0.000380 -0.0007 1.1126 + 18. B(H 16,C 4) 1.1091 -0.000248 0.0006 1.1097 + 19. B(H 17,C 4) 1.1128 0.000792 -0.0018 1.1110 + 20. B(H 18,C 5) 1.1105 0.000100 -0.0003 1.1102 + 21. B(H 19,C 5) 1.1111 0.000090 -0.0002 1.1109 + 22. B(H 20,C 6) 1.1123 0.000767 -0.0014 1.1109 + 23. B(H 21,C 6) 1.1094 -0.000175 0.0005 1.1100 + 24. B(H 22,C 7) 1.1113 -0.000167 0.0004 1.1117 + 25. B(H 23,C 8) 1.1152 -0.000200 0.0004 1.1157 + 26. B(H 24,C 8) 1.1107 -0.000466 0.0014 1.1121 + 27. B(H 25,C 9) 1.1036 0.000383 -0.0005 1.1031 + 28. A(C 1,C 0,H 10) 116.21 -0.000726 0.38 116.59 + 29. A(C 9,C 0,H 10) 119.90 0.000504 0.08 119.97 + 30. A(C 1,C 0,C 9) 123.89 0.000223 -0.47 123.42 + 31. A(H 11,C 1,H 12) 103.00 -0.000795 0.44 103.44 + 32. A(C 2,C 1,H 12) 109.71 0.001100 -0.22 109.49 + 33. A(C 2,C 1,H 11) 110.72 0.000876 -0.38 110.35 + 34. A(C 0,C 1,H 11) 107.82 -0.001062 0.51 108.34 + 35. A(C 0,C 1,C 2) 116.29 0.000731 -1.12 115.17 + 36. A(C 0,C 1,H 12) 108.44 -0.001093 0.97 109.40 + 37. A(C 7,C 2,H 13) 106.08 -0.000026 0.26 106.35 + 38. A(C 1,C 2,H 13) 107.42 -0.000190 0.11 107.53 + 39. A(C 3,C 2,H 13) 108.31 -0.000236 0.56 108.86 + 40. A(C 1,C 2,C 7) 112.59 -0.000462 -0.65 111.94 + 41. A(C 1,C 2,C 3) 111.13 0.000732 -0.16 110.96 + 42. A(C 3,C 2,C 7) 111.03 0.000133 -0.06 110.97 + 43. A(H 14,C 3,H 15) 106.31 0.000899 -0.79 105.51 + 44. A(C 4,C 3,H 15) 108.08 -0.000344 0.10 108.18 + 45. A(C 2,C 3,H 14) 109.81 -0.000510 0.54 110.35 + 46. A(C 2,C 3,C 4) 112.49 0.000003 0.01 112.50 + 47. A(C 4,C 3,H 14) 111.08 0.000166 0.01 111.09 + 48. A(C 2,C 3,H 15) 108.85 -0.000163 0.07 108.92 + 49. A(C 5,C 4,H 16) 110.43 0.000613 -0.19 110.24 + 50. A(C 3,C 4,H 16) 110.86 0.000471 -0.40 110.45 + 51. A(C 3,C 4,C 5) 110.38 -0.000879 0.37 110.75 + 52. A(H 16,C 4,H 17) 105.87 0.000159 -0.26 105.60 + 53. A(C 5,C 4,H 17) 110.18 -0.000115 0.06 110.24 + 54. A(C 3,C 4,H 17) 109.02 -0.000213 0.42 109.45 + 55. A(C 4,C 5,C 6) 112.55 0.000845 -0.08 112.47 + 56. A(H 18,C 5,H 19) 105.90 0.000193 -0.22 105.68 + 57. A(C 6,C 5,H 19) 109.70 0.000451 0.12 109.82 + 58. A(C 4,C 5,H 19) 108.25 -0.001112 0.61 108.86 + 59. A(C 6,C 5,H 18) 110.58 -0.000602 -0.18 110.40 + 60. A(C 4,C 5,H 18) 109.61 0.000175 -0.26 109.35 + 61. A(H 20,C 6,H 21) 106.05 0.000558 -0.42 105.62 + 62. A(C 5,C 6,H 21) 110.91 0.000509 -0.23 110.67 + 63. A(C 7,C 6,H 20) 109.26 0.000604 -0.08 109.18 + 64. A(C 5,C 6,H 20) 109.65 -0.000954 0.79 110.43 + 65. A(C 7,C 6,H 21) 110.06 -0.000633 0.16 110.22 + 66. A(C 5,C 6,C 7) 110.81 -0.000060 -0.20 110.61 + 67. A(C 8,C 7,H 22) 105.87 -0.000305 0.09 105.96 + 68. A(C 6,C 7,H 22) 106.35 -0.000365 0.34 106.69 + 69. A(C 2,C 7,H 22) 107.94 0.000516 -0.29 107.65 + 70. A(C 6,C 7,C 8) 114.22 -0.000118 0.41 114.63 + 71. A(C 2,C 7,C 8) 112.41 0.000419 -0.43 111.98 + 72. A(C 2,C 7,C 6) 109.62 -0.000154 -0.11 109.52 + 73. A(H 23,C 8,H 24) 105.40 0.000180 -0.33 105.06 + 74. A(C 7,C 8,C 9) 113.38 0.000502 0.01 113.38 + 75. A(C 9,C 8,H 24) 110.43 -0.000245 0.03 110.46 + 76. A(C 7,C 8,H 24) 109.62 0.000129 -0.12 109.49 + 77. A(C 9,C 8,H 23) 108.89 0.000116 0.02 108.91 + 78. A(C 7,C 8,H 23) 108.81 -0.000716 0.38 109.19 + 79. A(C 0,C 9,C 8) 121.78 -0.001046 0.26 122.04 + 80. A(C 8,C 9,H 25) 118.76 0.001255 -0.45 118.31 + 81. A(C 0,C 9,H 25) 119.46 -0.000210 0.18 119.64 + 82. D(C 2,C 1,C 0,H 10) 178.48 0.000157 -3.30 175.17 + 83. D(H 11,C 1,C 0,H 10) -56.53 0.000989 -4.21 -60.74 + 84. D(H 11,C 1,C 0,C 9) 123.20 0.001377 -5.01 118.19 + 85. D(C 2,C 1,C 0,C 9) -1.79 0.000545 -4.10 -5.89 + 86. D(H 12,C 1,C 0,C 9) -125.93 -0.000565 -3.79 -129.72 + 87. D(C 7,C 2,C 1,H 12) 150.01 -0.000644 4.55 154.56 + 88. D(C 3,C 2,C 1,C 0) 151.80 -0.000240 3.54 155.34 + 89. D(C 3,C 2,C 1,H 11) 28.30 -0.000103 4.03 32.33 + 90. D(C 7,C 2,C 1,H 11) -96.97 -0.000498 4.76 -92.22 + 91. D(C 3,C 2,C 1,H 12) -84.72 -0.000248 3.83 -80.89 + 92. D(C 7,C 2,C 1,C 0) 26.53 -0.000635 4.26 30.79 + 93. D(H 14,C 3,C 2,C 1) 94.76 -0.000254 2.32 97.07 + 94. D(C 4,C 3,C 2,C 7) -14.85 -0.000367 1.73 -13.12 + 95. D(C 4,C 3,C 2,C 1) -140.99 -0.000416 2.74 -138.24 + 96. D(C 4,C 3,C 2,H 13) 101.25 -0.000464 2.34 103.58 + 97. D(H 14,C 3,C 2,H 13) -23.01 -0.000301 1.91 -21.10 + 98. D(H 14,C 3,C 2,C 7) -139.10 -0.000204 1.30 -137.80 + 99. D(H 16,C 4,C 3,H 14) -53.40 -0.000397 -1.18 -54.58 + 100. D(C 5,C 4,C 3,H 15) -59.83 0.000081 -1.80 -61.64 + 101. D(H 16,C 4,C 3,C 2) -176.95 0.000144 -1.91 -178.87 + 102. D(C 5,C 4,C 3,H 14) -176.09 -0.000892 -0.90 -176.99 + 103. D(C 5,C 4,C 3,C 2) 60.36 -0.000351 -1.63 58.73 + 104. D(H 16,C 4,C 3,H 15) 62.85 0.000576 -2.08 60.77 + 105. D(H 18,C 5,C 4,H 17) -44.84 -0.000687 1.48 -43.36 + 106. D(H 18,C 5,C 4,H 16) 71.77 -0.000195 1.08 72.84 + 107. D(H 18,C 5,C 4,C 3) -165.30 0.000220 0.68 -164.62 + 108. D(C 6,C 5,C 4,H 17) 78.67 -0.000742 1.02 79.69 + 109. D(C 6,C 5,C 4,H 16) -164.73 -0.000250 0.62 -164.11 + 110. D(C 6,C 5,C 4,C 3) -41.79 0.000165 0.22 -41.57 + 111. D(C 7,C 6,C 5,H 18) 104.24 0.000242 0.17 104.41 + 112. D(C 7,C 6,C 5,C 4) -18.72 -0.000147 0.67 -18.05 + 113. D(H 20,C 6,C 5,H 19) -18.63 0.000484 0.16 -18.47 + 114. D(H 20,C 6,C 5,H 18) -135.08 0.000333 0.45 -134.62 + 115. D(H 20,C 6,C 5,C 4) 101.96 -0.000056 0.96 102.92 + 116. D(C 7,C 6,C 5,H 19) -139.31 0.000393 -0.13 -139.44 + 117. D(C 8,C 7,C 6,H 20) 70.92 0.001201 -1.82 69.10 + 118. D(C 8,C 7,C 6,C 5) -168.17 0.000370 -1.01 -169.19 + 119. D(C 2,C 7,C 6,H 21) -172.32 0.000194 -0.99 -173.31 + 120. D(C 2,C 7,C 6,H 20) -56.26 0.000857 -1.46 -57.72 + 121. D(C 2,C 7,C 6,C 5) 64.65 0.000026 -0.66 63.99 + 122. D(C 8,C 7,C 2,H 13) 68.32 0.000238 -1.80 66.52 + 123. D(C 8,C 7,C 2,C 3) -174.22 0.000011 -1.01 -175.23 + 124. D(C 8,C 7,C 2,C 1) -48.90 0.000732 -1.78 -50.68 + 125. D(C 6,C 7,C 2,H 13) -163.49 0.000282 -1.69 -165.18 + 126. D(C 6,C 7,C 2,C 3) -46.03 0.000056 -0.90 -46.93 + 127. D(C 8,C 7,C 6,H 21) -45.14 0.000538 -1.35 -46.49 + 128. D(C 6,C 7,C 2,C 1) 79.29 0.000777 -1.67 77.62 + 129. D(H 23,C 8,C 7,H 22) 43.57 0.000806 -2.33 41.23 + 130. D(H 23,C 8,C 7,C 6) 160.22 0.000098 -1.62 158.60 + 131. D(H 23,C 8,C 7,C 2) -74.05 0.000145 -1.81 -75.86 + 132. D(C 9,C 8,C 7,H 22) 164.88 0.000776 -2.04 162.84 + 133. D(C 9,C 8,C 7,C 6) -78.46 0.000068 -1.33 -79.79 + 134. D(C 9,C 8,C 7,C 2) 47.27 0.000114 -1.52 45.75 + 135. D(H 25,C 9,C 8,H 23) -81.10 -0.000229 2.46 -78.64 + 136. D(H 25,C 9,C 8,C 7) 157.62 0.000268 1.97 159.59 + 137. D(C 0,C 9,C 8,H 24) -146.52 -0.000114 2.06 -144.47 + 138. D(C 0,C 9,C 8,H 23) 98.21 -0.000262 2.42 100.63 + 139. D(C 0,C 9,C 8,C 7) -23.07 0.000235 1.93 -21.14 + 140. D(H 25,C 9,C 0,H 10) -1.11 0.000158 -0.13 -1.24 + 141. D(H 25,C 9,C 0,C 1) 179.17 -0.000240 0.70 179.87 + 142. D(C 8,C 9,C 0,H 10) 179.59 0.000180 -0.09 179.50 + 143. D(C 8,C 9,C 0,C 1) -0.14 -0.000218 0.75 0.61 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.391 %) +Internal coordinates : 0.000 s ( 0.488 %) +B/P matrices and projection : 0.002 s (34.093 %) +Hessian update/contruction : 0.000 s ( 6.301 %) +Making the step : 0.003 s (46.662 %) +Converting the step to Cartesian: 0.000 s ( 2.638 %) +Storing new data : 0.000 s ( 0.456 %) +Checking convergence : 0.000 s ( 0.554 %) +Final printing : 0.001 s ( 8.417 %) +Total time : 0.006 s + +Time for energy+gradient : 6.218 s +Time for complete geometry iter : 6.790 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.437021 0.669403 -0.521473 + C -1.155374 1.449939 -0.455070 + C -0.082772 0.901349 0.515328 + C 1.339371 1.363340 0.076584 + C 2.389978 0.254988 0.197814 + C 2.002911 -0.966094 -0.661766 + C 0.489631 -1.303980 -0.576358 + C -0.150517 -0.643289 0.655559 + C -1.573443 -1.134395 0.971461 + C -2.633328 -0.500975 0.114119 + H -3.240292 1.095670 -1.147357 + H -0.737212 1.523374 -1.488439 + H -1.385224 2.507572 -0.191940 + H -0.299830 1.315335 1.524432 + H 1.643555 2.263300 0.650321 + H 1.299576 1.687865 -0.986867 + H 3.388384 0.634032 -0.103774 + H 2.492222 -0.042193 1.263457 + H 2.611585 -1.840728 -0.350190 + H 2.284533 -0.764854 -1.717344 + H -0.038351 -0.956342 -1.489918 + H 0.338314 -2.403050 -0.542530 + H 0.472179 -0.928175 1.531357 + H -1.803300 -0.924700 2.042863 + H -1.610962 -2.242069 0.879349 + H -3.604615 -1.015321 0.019872 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.605301 1.264988 -0.985440 + 1 C 6.0000 0 12.011 -2.183340 2.739987 -0.859957 + 2 C 6.0000 0 12.011 -0.156416 1.703303 0.973829 + 3 C 6.0000 0 12.011 2.531045 2.576338 0.144722 + 4 C 6.0000 0 12.011 4.516403 0.481858 0.373815 + 5 C 6.0000 0 12.011 3.784953 -1.825654 -1.250557 + 6 C 6.0000 0 12.011 0.925269 -2.464165 -1.089159 + 7 C 6.0000 0 12.011 -0.284437 -1.215640 1.238827 + 8 C 6.0000 0 12.011 -2.973376 -2.143695 1.835795 + 9 C 6.0000 0 12.011 -4.976269 -0.946706 0.215655 + 10 H 1.0000 0 1.008 -6.123264 2.070516 -2.168190 + 11 H 1.0000 0 1.008 -1.393128 2.878760 -2.812741 + 12 H 1.0000 0 1.008 -2.617695 4.738624 -0.362714 + 13 H 1.0000 0 1.008 -0.566597 2.485622 2.880759 + 14 H 1.0000 0 1.008 3.105869 4.277018 1.228929 + 15 H 1.0000 0 1.008 2.455843 3.189603 -1.864908 + 16 H 1.0000 0 1.008 6.403118 1.198146 -0.196104 + 17 H 1.0000 0 1.008 4.709616 -0.079733 2.387587 + 18 H 1.0000 0 1.008 4.935181 -3.478472 -0.661764 + 19 H 1.0000 0 1.008 4.317141 -1.445364 -3.245310 + 20 H 1.0000 0 1.008 -0.072473 -1.807225 -2.815538 + 21 H 1.0000 0 1.008 0.639320 -4.541106 -1.025233 + 22 H 1.0000 0 1.008 0.892289 -1.753997 2.893845 + 23 H 1.0000 0 1.008 -3.407743 -1.747431 3.860452 + 24 H 1.0000 0 1.008 -3.044277 -4.236896 1.661728 + 25 H 1.0000 0 1.008 -6.811735 -1.918678 0.037553 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502086505543 0.00000000 0.00000000 + C 2 1 0 1.546964124650 115.78918948 0.00000000 + C 3 2 1 1.558339450539 110.54949970 155.56056276 + C 4 3 2 1.531963865293 112.89771685 221.59109342 + C 5 4 3 1.542641465994 110.88592391 58.82879560 + C 6 5 4 1.552892896640 112.71169933 318.36840211 + C 7 6 5 1.537504980568 110.87332353 341.99395011 + C 8 7 6 1.538081910043 114.36453660 191.07217133 + C 1 2 3 1.346216551488 123.73215852 354.18304473 + H 1 2 3 1.103937947719 116.44069937 175.18972009 + H 2 1 3 1.117185437038 108.21813930 124.14332096 + H 2 1 3 1.113847889388 109.13403952 236.11855863 + H 3 2 1 1.112110404237 107.56894532 274.29659164 + H 4 3 2 1.109789126132 110.18141005 96.90535215 + H 4 3 2 1.112577055819 108.84123531 341.66210746 + H 5 4 3 1.109704697736 110.38833493 181.19992398 + H 5 4 3 1.111019795354 109.42268926 297.02452789 + H 6 5 4 1.110201656788 109.24771677 195.33925682 + H 6 5 4 1.110879217390 108.81246868 80.40807591 + H 7 6 5 1.110949919875 110.47606327 103.02073695 + H 7 6 5 1.109953178686 110.48592501 219.59220162 + H 8 7 6 1.111725438009 106.73113346 307.87122204 + H 9 8 7 1.115665436820 109.13691920 158.50816378 + H 9 8 7 1.112130859569 109.40340257 44.06650048 + H 10 1 2 1.103101150918 119.56611331 179.83242455 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.838532124935 0.00000000 0.00000000 + C 2 1 0 2.923338534591 115.78918948 0.00000000 + C 3 2 1 2.944834785205 110.54949970 155.56056276 + C 4 3 2 2.894992152466 112.89771685 221.59109342 + C 5 4 3 2.915169893560 110.88592391 58.82879560 + C 6 5 4 2.934542289961 112.71169933 318.36840211 + C 7 6 5 2.905463342813 110.87332353 341.99395011 + C 8 7 6 2.906553581520 114.36453660 191.07217133 + C 1 2 3 2.543980599265 123.73215852 354.18304473 + H 1 2 3 2.086140390033 116.44069937 175.18972009 + H 2 1 3 2.111174516807 108.21813930 124.14332096 + H 2 1 3 2.104867465790 109.13403952 236.11855863 + H 3 2 1 2.101584094693 107.56894532 274.29659164 + H 4 3 2 2.097197514794 110.18141005 96.90535215 + H 4 3 2 2.102465938383 108.84123531 341.66210746 + H 5 4 3 2.097037968247 110.38833493 181.19992398 + H 5 4 3 2.099523142584 109.42268926 297.02452789 + H 6 5 4 2.097977084755 109.24771677 195.33925682 + H 6 5 4 2.099257488731 108.81246868 80.40807591 + H 7 6 5 2.099391097066 110.47606327 103.02073695 + H 7 6 5 2.097507529191 110.48592501 219.59220162 + H 8 7 6 2.100856613951 106.73113346 307.87122204 + H 9 8 7 2.108302132672 109.13691920 158.50816378 + H 9 8 7 2.101622749668 109.40340257 44.06650048 + H 10 1 2 2.084559073249 119.56611331 179.83242455 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5563 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13986 + la=0 lb=0: 1862 shell pairs + la=1 lb=0: 2102 shell pairs + la=1 lb=1: 619 shell pairs + la=2 lb=0: 588 shell pairs + la=2 lb=1: 339 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.74 + MB left = 4085.26 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.020060439039 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.533e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110274 +Total number of batches ... 1737 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4241 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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: 13.7 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 -389.8631440562235184 0.00e+00 5.82e-04 5.95e-03 1.83e-02 0.700 0.2 + 2 -389.8638161929744683 -6.72e-04 5.36e-04 5.44e-03 1.42e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8643361962456311 -5.20e-04 4.18e-04 4.13e-03 1.03e-02 0.700 0.2 + 4 -389.8647059509316932 -3.70e-04 1.04e-03 9.92e-03 7.35e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8655725504336260 -8.67e-04 4.57e-05 2.54e-04 1.24e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8655732106851701 -6.60e-07 4.22e-05 2.72e-04 7.75e-05 0.2 + 7 -389.8655733512708821 -1.41e-07 1.69e-05 8.87e-05 2.15e-05 0.2 + 8 -389.8655733848706859 -3.36e-08 1.11e-05 7.14e-05 2.11e-05 0.2 + 9 -389.8655734033666249 -1.85e-08 2.60e-06 2.02e-05 3.66e-06 0.2 + 10 -389.8655733943998030 8.97e-09 1.64e-06 1.56e-05 9.99e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86557340092372 Eh -10608.78159 eV + +Components: +Nuclear Repulsion : 556.02006043903873 Eh 15130.07504 eV +Electronic Energy : -945.88563383996245 Eh -25738.85663 eV +One Electron Energy: -1627.78433912583705 Eh -44294.26374 eV +Two Electron Energy: 681.89870528587460 Eh 18555.40711 eV + +Virial components: +Potential Energy : -774.84129498883203 Eh -21084.50355 eV +Kinetic Energy : 384.97572158790825 Eh 10475.72196 eV +Virial Ratio : 2.01270171478047 + +DFT components: +N(Alpha) : 38.000064526708 electrons +N(Beta) : 38.000064526708 electrons +N(Total) : 76.000129053415 electrons +E(X) : -57.069139488317 Eh +E(C) : -2.517169879971 Eh +E(XC) : -59.586309368288 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.9668e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5553e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6419e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2438e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.9937e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9113e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.6 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028181529 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.893754929595 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000567891 0.000225625 -0.000196222 + 2 C : -0.000282304 0.000516873 -0.000189438 + 3 C : 0.000004572 0.000329076 0.000175881 + 4 C : 0.000371561 0.000453188 0.000033342 + 5 C : 0.000544652 0.000064563 0.000077448 + 6 C : 0.000460150 -0.000300633 -0.000215820 + 7 C : 0.000216393 -0.000515979 -0.000242017 + 8 C : -0.000029910 -0.000239465 0.000240507 + 9 C : -0.000340562 -0.000371148 0.000333127 + 10 C : -0.000590824 -0.000148889 0.000032137 + 11 H : -0.000116891 0.000047059 -0.000064043 + 12 H : -0.000090113 0.000145742 -0.000104921 + 13 H : -0.000077434 0.000148493 -0.000028112 + 14 H : -0.000002170 0.000125216 0.000109676 + 15 H : 0.000099869 0.000135405 0.000043609 + 16 H : 0.000101768 0.000124209 -0.000027386 + 17 H : 0.000128312 0.000029071 -0.000001193 + 18 H : 0.000145839 0.000016191 0.000041139 + 19 H : 0.000105619 -0.000085424 -0.000039138 + 20 H : 0.000108950 -0.000068051 -0.000087769 + 21 H : 0.000052618 -0.000129008 -0.000117189 + 22 H : 0.000047057 -0.000172676 -0.000061150 + 23 H : 0.000015482 -0.000083316 0.000105211 + 24 H : -0.000089013 -0.000081814 0.000123002 + 25 H : -0.000082986 -0.000119995 0.000066416 + 26 H : -0.000132743 -0.000044313 -0.000007098 + +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 ... 0.0018918927 +RMS gradient ... 0.0002142147 +MAX gradient ... 0.0005908243 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000321121 -0.001111489 0.000076099 + 2 C : 0.000622356 -0.000414052 0.001350539 + 3 C : 0.000547992 0.000976268 0.000109625 + 4 C : 0.000152750 -0.000905853 -0.000900543 + 5 C : 0.001251633 0.000227706 -0.000027187 + 6 C : -0.001261730 -0.000380654 0.000383073 + 7 C : 0.000021772 -0.000762810 0.000015455 + 8 C : -0.000711731 0.000724872 -0.000424518 + 9 C : -0.000403747 -0.000224433 0.000245490 + 10 C : -0.000142562 -0.000197174 0.000448280 + 11 H : 0.000481731 0.000226797 -0.000437600 + 12 H : -0.000209758 0.001092528 -0.000558172 + 13 H : -0.000594013 -0.000104925 0.000017973 + 14 H : 0.000204062 -0.000168991 0.000202245 + 15 H : -0.000670122 0.000201285 -0.000147242 + 16 H : -0.000249400 0.000007603 0.000117832 + 17 H : -0.000021932 0.000037085 0.000226324 + 18 H : -0.000094153 0.000239699 -0.000181188 + 19 H : -0.000054204 0.000040245 -0.000216439 + 20 H : 0.000377738 0.000275767 0.000140923 + 21 H : 0.000306304 -0.000001628 -0.000010414 + 22 H : -0.000100901 -0.000012022 -0.000135319 + 23 H : -0.000337757 -0.000421166 0.000020846 + 24 H : 0.000228412 0.000536305 -0.000058359 + 25 H : 0.000286978 -0.000035053 -0.000017014 + 26 H : 0.000049160 0.000154089 -0.000240709 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0004188466 0.0002838210 0.0006136669 + +Norm of the Cartesian gradient ... 0.0041150266 +RMS gradient ... 0.0004659350 +MAX gradient ... 0.0013505388 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.538 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.066 sec ( 4.3%) +RI-J Coulomb gradient .... 0.292 sec ( 19.0%) +XC gradient .... 1.132 sec ( 73.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.893754930 Eh +Current gradient norm .... 0.004115027 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.311 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.733064746 +Lowest eigenvalues of augmented Hessian: + -0.001505958 0.001549941 0.004139125 0.015430607 0.022186237 +Length of the computed step .... 0.927829181 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000850 + iter: 5 x= -0.004567 g= 74.065702 f(x)= 0.053350 + iter: 10 x= -0.004846 g= 38.062340 f(x)= 0.000000 +The output lambda is .... -0.004846 (10 iterations) +The final length of the internal step .... 0.311111111 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0260164181 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0516723489 RMS(Int)= 0.7417265125 + Iter 5: RMS(Cart)= 0.0000000238 RMS(Int)= 0.0000000166 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000507543 +Previously predicted energy change .... -0.000796415 +Actually observed energy change .... -0.000776335 +Ratio of predicted to observed change .... 0.974786318 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007763346 0.0000050000 NO + RMS gradient 0.0002806781 0.0001000000 NO + MAX gradient 0.0008746863 0.0003000000 NO + RMS step 0.0260164181 0.0020000000 NO + MAX step 0.0783941931 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0024 Max(Angles) 0.41 + Max(Dihed) 4.49 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5021 -0.000170 -0.0005 1.5016 + 2. B(C 2,C 1) 1.5470 -0.000563 -0.0024 1.5446 + 3. B(C 3,C 2) 1.5583 -0.000345 0.0004 1.5587 + 4. B(C 4,C 3) 1.5320 0.000296 -0.0001 1.5318 + 5. B(C 5,C 4) 1.5426 0.000413 -0.0012 1.5414 + 6. B(C 6,C 5) 1.5529 -0.000128 0.0007 1.5536 + 7. B(C 7,C 2) 1.5525 0.000219 -0.0009 1.5516 + 8. B(C 7,C 6) 1.5375 0.000236 -0.0006 1.5369 + 9. B(C 8,C 7) 1.5381 -0.000192 -0.0005 1.5376 + 10. B(C 9,C 8) 1.5032 -0.000362 0.0001 1.5033 + 11. B(C 9,C 0) 1.3462 -0.000232 -0.0000 1.3462 + 12. B(H 10,C 0) 1.1039 -0.000013 -0.0000 1.1039 + 13. B(H 11,C 1) 1.1172 0.000508 -0.0002 1.1170 + 14. B(H 12,C 1) 1.1138 0.000031 -0.0003 1.1136 + 15. B(H 13,C 2) 1.1121 0.000082 -0.0000 1.1121 + 16. B(H 14,C 3) 1.1098 -0.000095 0.0002 1.1100 + 17. B(H 15,C 3) 1.1126 -0.000108 0.0001 1.1126 + 18. B(H 16,C 4) 1.1097 -0.000071 0.0002 1.1099 + 19. B(H 17,C 4) 1.1110 -0.000241 0.0001 1.1111 + 20. B(H 18,C 5) 1.1102 -0.000121 0.0001 1.1103 + 21. B(H 19,C 5) 1.1109 0.000012 -0.0001 1.1108 + 22. B(H 20,C 6) 1.1109 -0.000133 0.0001 1.1110 + 23. B(H 21,C 6) 1.1100 0.000021 0.0000 1.1100 + 24. B(H 22,C 7) 1.1117 -0.000067 0.0001 1.1118 + 25. B(H 23,C 8) 1.1157 -0.000007 0.0000 1.1157 + 26. B(H 24,C 8) 1.1121 0.000027 0.0004 1.1125 + 27. B(H 25,C 9) 1.1031 -0.000096 0.0002 1.1033 + 28. A(C 1,C 0,H 10) 116.44 -0.000875 0.20 116.64 + 29. A(C 9,C 0,H 10) 119.82 0.000320 -0.05 119.77 + 30. A(C 1,C 0,C 9) 123.73 0.000557 -0.15 123.58 + 31. A(H 11,C 1,H 12) 103.49 -0.000336 0.16 103.65 + 32. A(C 2,C 1,H 12) 109.37 0.000484 -0.10 109.27 + 33. A(C 2,C 1,H 11) 110.12 0.000378 -0.17 109.95 + 34. A(C 0,C 1,H 11) 108.22 -0.000169 0.10 108.32 + 35. A(C 0,C 1,C 2) 115.79 -0.000128 -0.32 115.47 + 36. A(C 0,C 1,H 12) 109.13 -0.000264 0.41 109.55 + 37. A(C 7,C 2,H 13) 106.25 0.000092 0.04 106.29 + 38. A(C 1,C 2,H 13) 107.57 0.000097 -0.03 107.54 + 39. A(C 3,C 2,H 13) 108.86 0.000034 0.20 109.05 + 40. A(C 1,C 2,C 7) 112.29 -0.000189 -0.36 111.92 + 41. A(C 1,C 2,C 3) 110.55 -0.000245 0.11 110.65 + 42. A(C 3,C 2,C 7) 111.11 0.000228 0.07 111.18 + 43. A(H 14,C 3,H 15) 105.51 0.000015 -0.16 105.35 + 44. A(C 4,C 3,H 15) 108.13 0.000324 -0.06 108.08 + 45. A(C 2,C 3,H 14) 110.18 -0.000409 0.27 110.45 + 46. A(C 2,C 3,C 4) 112.90 0.000044 0.08 112.98 + 47. A(C 4,C 3,H 14) 110.97 0.000249 -0.18 110.79 + 48. A(C 2,C 3,H 15) 108.84 -0.000219 0.03 108.87 + 49. A(C 5,C 4,H 16) 110.16 0.000290 -0.14 110.02 + 50. A(C 3,C 4,H 16) 110.39 0.000184 -0.21 110.18 + 51. A(C 3,C 4,C 5) 110.89 -0.000363 0.25 111.14 + 52. A(H 16,C 4,H 17) 105.62 -0.000118 -0.06 105.56 + 53. A(C 5,C 4,H 17) 110.23 0.000178 -0.04 110.20 + 54. A(C 3,C 4,H 17) 109.42 -0.000156 0.17 109.59 + 55. A(C 4,C 5,C 6) 112.71 0.000577 -0.05 112.66 + 56. A(H 18,C 5,H 19) 105.69 -0.000214 0.01 105.70 + 57. A(C 6,C 5,H 19) 109.80 0.000464 0.02 109.82 + 58. A(C 4,C 5,H 19) 108.81 -0.000650 0.16 108.97 + 59. A(C 6,C 5,H 18) 110.33 -0.000165 -0.04 110.29 + 60. A(C 4,C 5,H 18) 109.25 -0.000072 -0.12 109.12 + 61. A(H 20,C 6,H 21) 105.67 -0.000112 -0.06 105.61 + 62. A(C 5,C 6,H 21) 110.49 0.000226 -0.07 110.42 + 63. A(C 7,C 6,H 20) 109.06 0.000245 -0.06 109.00 + 64. A(C 5,C 6,H 20) 110.48 -0.000218 0.19 110.67 + 65. A(C 7,C 6,H 21) 110.14 0.000222 -0.07 110.07 + 66. A(C 5,C 6,C 7) 110.87 -0.000346 0.06 110.93 + 67. A(C 8,C 7,H 22) 105.94 -0.000687 0.15 106.08 + 68. A(C 6,C 7,H 22) 106.73 0.000251 0.13 106.86 + 69. A(C 2,C 7,H 22) 107.56 0.000271 0.01 107.56 + 70. A(C 6,C 7,C 8) 114.36 -0.000197 0.13 114.49 + 71. A(C 2,C 7,C 8) 112.12 0.000212 -0.20 111.93 + 72. A(C 2,C 7,C 6) 109.69 0.000152 -0.17 109.53 + 73. A(H 23,C 8,H 24) 105.06 0.000104 -0.19 104.87 + 74. A(C 7,C 8,C 9) 113.62 -0.000086 0.26 113.88 + 75. A(C 9,C 8,H 24) 110.41 0.000297 -0.13 110.28 + 76. A(C 7,C 8,H 24) 109.40 -0.000296 0.01 109.41 + 77. A(C 9,C 8,H 23) 108.86 0.000182 -0.10 108.76 + 78. A(C 7,C 8,H 23) 109.14 -0.000188 0.12 109.25 + 79. A(C 0,C 9,C 8) 122.19 -0.000394 0.30 122.50 + 80. A(C 8,C 9,H 25) 118.23 0.000461 -0.29 117.94 + 81. A(C 0,C 9,H 25) 119.57 -0.000067 -0.02 119.55 + 82. D(C 2,C 1,C 0,H 10) 175.19 0.000223 -3.32 171.87 + 83. D(H 11,C 1,C 0,H 10) -60.67 0.000496 -3.70 -64.37 + 84. D(H 11,C 1,C 0,C 9) 118.33 0.000642 -4.27 114.05 + 85. D(C 2,C 1,C 0,C 9) -5.82 0.000370 -3.89 -9.71 + 86. D(H 12,C 1,C 0,C 9) -129.70 0.000033 -3.86 -133.56 + 87. D(C 7,C 2,C 1,H 12) 154.61 -0.000485 4.46 159.08 + 88. D(C 3,C 2,C 1,C 0) 155.56 -0.000458 4.13 159.70 + 89. D(C 3,C 2,C 1,H 11) 32.41 -0.000444 4.39 36.81 + 90. D(C 7,C 2,C 1,H 11) -92.30 -0.000417 4.49 -87.81 + 91. D(C 3,C 2,C 1,H 12) -80.68 -0.000512 4.37 -76.31 + 92. D(C 7,C 2,C 1,C 0) 30.85 -0.000432 4.23 35.08 + 93. D(H 14,C 3,C 2,C 1) 96.91 -0.000287 2.80 99.70 + 94. D(C 4,C 3,C 2,C 7) -13.03 -0.000499 2.46 -10.57 + 95. D(C 4,C 3,C 2,C 1) -138.41 -0.000240 2.82 -135.59 + 96. D(C 4,C 3,C 2,H 13) 103.64 -0.000235 2.69 106.33 + 97. D(H 14,C 3,C 2,H 13) -21.04 -0.000282 2.66 -18.38 + 98. D(H 14,C 3,C 2,C 7) -137.72 -0.000545 2.44 -135.28 + 99. D(H 16,C 4,C 3,H 14) -54.54 -0.000167 -1.02 -55.56 + 100. D(C 5,C 4,C 3,H 15) -61.65 -0.000074 -1.19 -62.84 + 101. D(H 16,C 4,C 3,C 2) -178.80 0.000147 -1.30 -180.10 + 102. D(C 5,C 4,C 3,H 14) -176.91 -0.000415 -0.86 -177.78 + 103. D(C 5,C 4,C 3,C 2) 58.83 -0.000100 -1.14 57.68 + 104. D(H 16,C 4,C 3,H 15) 60.72 0.000173 -1.35 59.38 + 105. D(H 18,C 5,C 4,H 17) -43.33 -0.000163 -0.62 -43.95 + 106. D(H 18,C 5,C 4,H 16) 72.84 -0.000030 -0.79 72.04 + 107. D(H 18,C 5,C 4,C 3) -164.66 0.000156 -0.98 -165.65 + 108. D(C 6,C 5,C 4,H 17) 79.70 -0.000031 -0.77 78.93 + 109. D(C 6,C 5,C 4,H 16) -164.13 0.000103 -0.94 -165.07 + 110. D(C 6,C 5,C 4,C 3) -41.63 0.000289 -1.13 -42.76 + 111. D(C 7,C 6,C 5,H 18) 104.42 0.000154 1.40 105.82 + 112. D(C 7,C 6,C 5,C 4) -18.01 -0.000038 1.60 -16.41 + 113. D(H 20,C 6,C 5,H 19) -18.46 0.000004 1.49 -16.97 + 114. D(H 20,C 6,C 5,H 18) -134.56 0.000087 1.49 -133.06 + 115. D(H 20,C 6,C 5,C 4) 103.02 -0.000106 1.69 104.71 + 116. D(C 7,C 6,C 5,H 19) -139.49 0.000072 1.40 -138.09 + 117. D(C 8,C 7,C 6,H 20) 69.21 0.000282 -0.86 68.36 + 118. D(C 8,C 7,C 6,C 5) -168.93 -0.000051 -0.61 -169.54 + 119. D(C 2,C 7,C 6,H 21) -173.28 -0.000106 -0.40 -173.68 + 120. D(C 2,C 7,C 6,H 20) -57.74 0.000023 -0.54 -58.29 + 121. D(C 2,C 7,C 6,C 5) 64.11 -0.000310 -0.30 63.81 + 122. D(C 8,C 7,C 2,H 13) 66.58 0.000083 -1.98 64.60 + 123. D(C 8,C 7,C 2,C 3) -175.16 0.000302 -1.68 -176.84 + 124. D(C 8,C 7,C 2,C 1) -50.76 0.000012 -1.77 -52.53 + 125. D(C 6,C 7,C 2,H 13) -165.21 0.000108 -2.14 -167.35 + 126. D(C 6,C 7,C 2,C 3) -46.95 0.000326 -1.83 -48.78 + 127. D(C 8,C 7,C 6,H 21) -46.33 0.000153 -0.71 -47.03 + 128. D(C 6,C 7,C 2,C 1) 77.45 0.000037 -1.92 75.53 + 129. D(H 23,C 8,C 7,H 22) 41.25 0.000269 -1.56 39.69 + 130. D(H 23,C 8,C 7,C 6) 158.51 0.000019 -1.28 157.23 + 131. D(H 23,C 8,C 7,C 2) -75.80 0.000245 -1.58 -77.38 + 132. D(C 9,C 8,C 7,H 22) 162.93 0.000308 -1.43 161.50 + 133. D(C 9,C 8,C 7,C 6) -79.81 0.000057 -1.15 -80.96 + 134. D(C 9,C 8,C 7,C 2) 45.88 0.000284 -1.45 44.43 + 135. D(H 25,C 9,C 8,H 23) -78.61 -0.000295 2.46 -76.15 + 136. D(H 25,C 9,C 8,C 7) 159.56 -0.000127 2.21 161.77 + 137. D(C 0,C 9,C 8,H 24) -144.53 0.000080 2.00 -142.53 + 138. D(C 0,C 9,C 8,H 23) 100.64 -0.000311 2.35 102.99 + 139. D(C 0,C 9,C 8,C 7) -21.20 -0.000144 2.10 -19.09 + 140. D(H 25,C 9,C 0,H 10) -1.21 -0.000018 -0.15 -1.36 + 141. D(H 25,C 9,C 0,C 1) 179.83 -0.000159 0.44 180.27 + 142. D(C 8,C 9,C 0,H 10) 179.56 -0.000005 -0.04 179.52 + 143. D(C 8,C 9,C 0,C 1) 0.60 -0.000145 0.55 1.15 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.397 %) +Internal coordinates : 0.000 s ( 0.412 %) +B/P matrices and projection : 0.002 s (31.574 %) +Hessian update/contruction : 0.001 s ( 9.481 %) +Making the step : 0.003 s (45.480 %) +Converting the step to Cartesian: 0.000 s ( 3.057 %) +Storing new data : 0.000 s ( 0.794 %) +Checking convergence : 0.000 s ( 0.720 %) +Final printing : 0.001 s ( 8.085 %) +Total time : 0.007 s + +Time for energy+gradient : 6.964 s +Time for complete geometry iter : 7.558 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 16 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.442695 0.676120 -0.510838 + C -1.139994 1.422642 -0.495608 + C -0.090143 0.898889 0.508550 + C 1.340308 1.370869 0.108101 + C 2.385678 0.255365 0.207058 + C 1.999448 -0.947665 -0.676139 + C 0.489675 -1.301245 -0.579284 + C -0.150007 -0.644388 0.654094 + C -1.571504 -1.136379 0.973014 + C -2.640955 -0.485428 0.140353 + H -3.256497 1.111494 -1.116459 + H -0.717139 1.413372 -1.529420 + H -1.330594 2.502144 -0.299664 + H -0.344149 1.316992 1.507248 + H 1.643028 2.249905 0.714462 + H 1.319225 1.732134 -0.944037 + H 3.384379 0.638783 -0.088720 + H 2.490572 -0.064156 1.266022 + H 2.619349 -1.823261 -0.390127 + H 2.266484 -0.722036 -1.730521 + H -0.050646 -0.964508 -1.489777 + H 0.351088 -2.401819 -0.539796 + H 0.476281 -0.923810 1.529231 + H -1.792420 -0.949862 2.050608 + H -1.614330 -2.242291 0.860000 + H -3.624446 -0.981864 0.081139 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.616025 1.277681 -0.965344 + 1 C 6.0000 0 12.011 -2.154276 2.688405 -0.936563 + 2 C 6.0000 0 12.011 -0.170345 1.698654 0.961021 + 3 C 6.0000 0 12.011 2.532816 2.590566 0.204282 + 4 C 6.0000 0 12.011 4.508278 0.482570 0.391283 + 5 C 6.0000 0 12.011 3.778409 -1.790827 -1.277717 + 6 C 6.0000 0 12.011 0.925351 -2.458997 -1.094688 + 7 C 6.0000 0 12.011 -0.283472 -1.217716 1.236059 + 8 C 6.0000 0 12.011 -2.969712 -2.147444 1.838730 + 9 C 6.0000 0 12.011 -4.990681 -0.917326 0.265229 + 10 H 1.0000 0 1.008 -6.153887 2.100420 -2.109802 + 11 H 1.0000 0 1.008 -1.355197 2.670886 -2.890184 + 12 H 1.0000 0 1.008 -2.514459 4.728367 -0.566283 + 13 H 1.0000 0 1.008 -0.650347 2.488754 2.848286 + 14 H 1.0000 0 1.008 3.104874 4.251704 1.350138 + 15 H 1.0000 0 1.008 2.492974 3.273259 -1.783972 + 16 H 1.0000 0 1.008 6.395550 1.207126 -0.167657 + 17 H 1.0000 0 1.008 4.706500 -0.121237 2.392434 + 18 H 1.0000 0 1.008 4.949852 -3.445464 -0.737233 + 19 H 1.0000 0 1.008 4.283033 -1.364450 -3.270211 + 20 H 1.0000 0 1.008 -0.095706 -1.822655 -2.815271 + 21 H 1.0000 0 1.008 0.663459 -4.538780 -1.020066 + 22 H 1.0000 0 1.008 0.900041 -1.745747 2.889828 + 23 H 1.0000 0 1.008 -3.387183 -1.794978 3.875087 + 24 H 1.0000 0 1.008 -3.050641 -4.237316 1.625165 + 25 H 1.0000 0 1.008 -6.849210 -1.855453 0.153330 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.501518621565 0.00000000 0.00000000 + C 2 1 0 1.544292379413 115.32711580 0.00000000 + C 3 2 1 1.558625543404 110.74176723 159.67920221 + C 4 3 2 1.531971922338 112.90234248 224.44451214 + C 5 4 3 1.541587313626 111.11663002 57.69348568 + C 6 5 4 1.553645539232 112.66551074 317.25793021 + C 7 6 5 1.536840040641 110.93073489 343.57551026 + C 8 7 6 1.537666219370 114.48682624 190.40678945 + C 1 2 3 1.346310068181 123.49085777 350.31230490 + H 1 2 3 1.103902353010 116.68403839 171.90111145 + H 2 1 3 1.116986431528 108.35637330 123.72982131 + H 2 1 3 1.113573334788 109.58796287 236.16655038 + H 3 2 1 1.112082069095 107.52704202 278.73955671 + H 4 3 2 1.109963078826 110.47285693 99.73623116 + H 4 3 2 1.112633436235 108.89819972 344.49960822 + H 5 4 3 1.109909025226 110.19680054 179.90888609 + H 5 4 3 1.111080945899 109.59587566 295.66295417 + H 6 5 4 1.110292255520 109.14497613 194.36582971 + H 6 5 4 1.110827834663 108.96941516 79.39965482 + H 7 6 5 1.111006659403 110.64236640 104.69018290 + H 7 6 5 1.109967696715 110.43863410 221.24868507 + H 8 7 6 1.111835555294 106.84683494 307.53768223 + H 9 8 7 1.115706420923 109.26134631 157.24810417 + H 9 8 7 1.112496523005 109.42565704 42.94632973 + H 10 1 2 1.103272144764 119.57273820 180.28203995 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.837458979740 0.00000000 0.00000000 + C 2 1 0 2.918289667793 115.32711580 0.00000000 + C 3 2 1 2.945375422368 110.74176723 159.67920221 + C 4 3 2 2.895007378076 112.90234248 224.44451214 + C 5 4 3 2.913177834281 111.11663002 57.69348568 + C 6 5 4 2.935964578336 112.66551074 317.25793021 + C 7 6 5 2.904206788455 110.93073489 343.57551026 + C 8 7 6 2.905768039992 114.48682624 190.40678945 + C 1 2 3 2.544157320204 123.49085777 350.31230490 + H 1 2 3 2.086073125781 116.68403839 171.90111145 + H 2 1 3 2.110798450894 108.35637330 123.72982131 + H 2 1 3 2.104348632787 109.58796287 236.16655038 + H 3 2 1 2.101530549034 107.52704202 278.73955671 + H 4 3 2 2.097526237746 110.47285693 99.73623116 + H 4 3 2 2.102572481928 108.89819972 344.49960822 + H 5 4 3 2.097424091245 110.19680054 179.90888609 + H 5 4 3 2.099638700367 109.59587566 295.66295417 + H 6 5 4 2.098148291546 109.14497613 194.36582971 + H 6 5 4 2.099160389450 108.96941516 79.39965482 + H 7 6 5 2.099498319234 110.64236640 104.69018290 + H 7 6 5 2.097534964291 110.43863410 221.24868507 + H 8 7 6 2.101064705463 106.84683494 307.53768223 + H 9 8 7 2.108379581401 109.26134631 157.24810417 + H 9 8 7 2.102313753420 109.42565704 42.94632973 + H 10 1 2 2.084882204788 119.57273820 180.28203995 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5564 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 14007 + la=0 lb=0: 1864 shell pairs + la=1 lb=0: 2100 shell pairs + la=1 lb=1: 619 shell pairs + la=2 lb=0: 588 shell pairs + la=2 lb=1: 340 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.74 + MB left = 4085.26 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.323042396417 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.568e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110258 +Total number of batches ... 1736 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4241 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8632369517800953 0.00e+00 5.98e-04 6.11e-03 2.02e-02 0.700 0.3 + 2 -389.8640059413858125 -7.69e-04 5.55e-04 5.57e-03 1.56e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8646017804566100 -5.96e-04 4.35e-04 4.22e-03 1.14e-02 0.700 0.2 + 4 -389.8650257489258593 -4.24e-04 1.08e-03 1.01e-02 8.07e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8660190055717294 -9.93e-04 4.61e-05 2.76e-04 1.35e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8660197406185262 -7.35e-07 4.23e-05 3.06e-04 8.88e-05 0.3 + 7 -389.8660199393779067 -1.99e-07 8.68e-06 5.81e-05 1.33e-05 0.2 + 8 -389.8660199328379576 6.54e-09 5.02e-06 4.28e-05 3.07e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86601994767693 Eh -10608.79374 eV + +Components: +Nuclear Repulsion : 556.32304239641724 Eh 15138.31960 eV +Electronic Energy : -946.18906234409417 Eh -25747.11334 eV +One Electron Energy: -1628.38545105894809 Eh -44310.62083 eV +Two Electron Energy: 682.19638871485392 Eh 18563.50749 eV + +Virial components: +Potential Energy : -774.84660212118672 Eh -21084.64797 eV +Kinetic Energy : 384.98058217350979 Eh 10475.85422 eV +Virial Ratio : 2.01269008880028 + +DFT components: +N(Alpha) : 38.000091060196 electrons +N(Beta) : 38.000091060196 electrons +N(Total) : 76.000182120391 electrons +E(X) : -57.070532302920 Eh +E(C) : -2.517408165626 Eh +E(XC) : -59.587940468546 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -6.5399e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.2834e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.0166e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3453e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.0666e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.3506e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028213885 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.894233832521 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000565619 0.000228022 -0.000193565 + 2 C : -0.000281636 0.000508500 -0.000205874 + 3 C : 0.000001093 0.000327224 0.000172672 + 4 C : 0.000370660 0.000455810 0.000045645 + 5 C : 0.000546569 0.000063645 0.000081675 + 6 C : 0.000463661 -0.000299483 -0.000219564 + 7 C : 0.000214908 -0.000515021 -0.000243498 + 8 C : -0.000030075 -0.000239300 0.000239280 + 9 C : -0.000339988 -0.000371590 0.000333905 + 10 C : -0.000590494 -0.000143204 0.000040681 + 11 H : -0.000117331 0.000047782 -0.000062178 + 12 H : -0.000092530 0.000142169 -0.000109272 + 13 H : -0.000076082 0.000148487 -0.000034175 + 14 H : -0.000004998 0.000124137 0.000106878 + 15 H : 0.000099310 0.000135481 0.000047964 + 16 H : 0.000100251 0.000126517 -0.000023543 + 17 H : 0.000128556 0.000029129 -0.000000386 + 18 H : 0.000146105 0.000015499 0.000041984 + 19 H : 0.000105701 -0.000084707 -0.000040747 + 20 H : 0.000111393 -0.000067997 -0.000089659 + 21 H : 0.000051468 -0.000129150 -0.000117498 + 22 H : 0.000047176 -0.000173320 -0.000061122 + 23 H : 0.000016007 -0.000082958 0.000104864 + 24 H : -0.000088517 -0.000082210 0.000123643 + 25 H : -0.000082911 -0.000120637 0.000065965 + 26 H : -0.000132678 -0.000042824 -0.000004073 + +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 ... 0.0018921133 +RMS gradient ... 0.0002142396 +MAX gradient ... 0.0005904937 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000374932 -0.000905458 0.000629231 + 2 C : 0.000235226 -0.000810412 0.000767668 + 3 C : 0.000159157 0.000831598 -0.000359851 + 4 C : 0.000291088 -0.001158448 -0.000438365 + 5 C : 0.000306429 -0.000122858 0.000358012 + 6 C : -0.000771155 -0.000056297 0.000266670 + 7 C : 0.000048013 0.000070807 -0.000047416 + 8 C : -0.000784041 0.000331062 -0.000704022 + 9 C : -0.000067029 0.000143184 0.000267694 + 10 C : -0.000134715 0.000082346 0.000153948 + 11 H : 0.000439144 0.000230249 -0.000451979 + 12 H : -0.000235318 0.000820954 -0.000231836 + 13 H : -0.000348845 -0.000034521 0.000012208 + 14 H : 0.000121134 -0.000398244 0.000170740 + 15 H : -0.000370329 0.000431121 -0.000380733 + 16 H : -0.000038790 0.000132190 0.000171050 + 17 H : -0.000048273 0.000078417 0.000068541 + 18 H : 0.000081968 0.000138720 -0.000076265 + 19 H : -0.000004546 0.000012142 -0.000036454 + 20 H : 0.000328669 0.000037857 0.000064521 + 21 H : -0.000000213 0.000000216 0.000036158 + 22 H : -0.000044022 0.000016801 -0.000150916 + 23 H : -0.000059797 -0.000210804 0.000104480 + 24 H : 0.000163585 0.000369216 0.000018208 + 25 H : 0.000280850 -0.000049064 0.000050064 + 26 H : 0.000076879 0.000019227 -0.000261354 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0003868242 -0.0000186415 0.0004778669 + +Norm of the Cartesian gradient ... 0.0031695401 +RMS gradient ... 0.0003588797 +MAX gradient ... 0.0011584476 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.589 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.082 sec ( 5.2%) +RI-J Coulomb gradient .... 0.283 sec ( 17.8%) +XC gradient .... 1.168 sec ( 73.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.894233833 Eh +Current gradient norm .... 0.003169540 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.829281927 +Lowest eigenvalues of augmented Hessian: + -0.000823922 0.001466137 0.003263790 0.014809654 0.018449142 +Length of the computed step .... 0.673872712 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000199 + iter: 5 x= -0.001577 g= 178.832477 f(x)= 0.002298 +The output lambda is .... -0.001577 (8 iterations) +The final length of the internal step .... 0.466666667 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0390246271 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0759541612 RMS(Int)= 0.0389034838 + Iter 5: RMS(Cart)= 0.0000002187 RMS(Int)= 0.0000001515 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000465428 +Previously predicted energy change .... -0.000507543 +Actually observed energy change .... -0.000478903 +Ratio of predicted to observed change .... 0.943571919 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004789029 0.0000050000 NO + RMS gradient 0.0002142552 0.0001000000 NO + MAX gradient 0.0008250944 0.0003000000 NO + RMS step 0.0390246271 0.0020000000 NO + MAX step 0.1129883893 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0034 Max(Angles) 0.59 + Max(Dihed) 6.47 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5015 -0.000456 0.0003 1.5019 + 2. B(C 2,C 1) 1.5443 -0.000602 -0.0034 1.5409 + 3. B(C 3,C 2) 1.5586 -0.000146 0.0013 1.5599 + 4. B(C 4,C 3) 1.5320 -0.000013 0.0011 1.5331 + 5. B(C 5,C 4) 1.5416 0.000000 -0.0002 1.5414 + 6. B(C 6,C 5) 1.5536 -0.000186 0.0015 1.5552 + 7. B(C 7,C 2) 1.5513 -0.000214 -0.0011 1.5502 + 8. B(C 7,C 6) 1.5368 -0.000116 0.0007 1.5375 + 9. B(C 8,C 7) 1.5377 -0.000418 0.0018 1.5394 + 10. B(C 9,C 8) 1.5036 -0.000321 0.0008 1.5043 + 11. B(C 9,C 0) 1.3463 -0.000504 0.0010 1.3473 + 12. B(H 10,C 0) 1.1039 0.000015 -0.0000 1.1039 + 13. B(H 11,C 1) 1.1170 0.000116 0.0010 1.1180 + 14. B(H 12,C 1) 1.1136 0.000032 -0.0002 1.1133 + 15. B(H 13,C 2) 1.1121 -0.000023 0.0002 1.1123 + 16. B(H 14,C 3) 1.1100 0.000033 -0.0003 1.1097 + 17. B(H 15,C 3) 1.1126 -0.000123 0.0001 1.1128 + 18. B(H 16,C 4) 1.1099 -0.000036 0.0001 1.1100 + 19. B(H 17,C 4) 1.1111 -0.000103 -0.0000 1.1111 + 20. B(H 18,C 5) 1.1103 -0.000022 -0.0001 1.1102 + 21. B(H 19,C 5) 1.1108 0.000028 -0.0001 1.1107 + 22. B(H 20,C 6) 1.1110 -0.000025 0.0000 1.1111 + 23. B(H 21,C 6) 1.1100 -0.000017 -0.0001 1.1099 + 24. B(H 22,C 7) 1.1118 0.000100 -0.0005 1.1114 + 25. B(H 23,C 8) 1.1157 0.000044 -0.0002 1.1155 + 26. B(H 24,C 8) 1.1125 0.000033 0.0003 1.1128 + 27. B(H 25,C 9) 1.1033 -0.000064 0.0003 1.1036 + 28. A(C 1,C 0,H 10) 116.68 -0.000825 0.23 116.92 + 29. A(C 9,C 0,H 10) 119.81 0.000350 -0.02 119.78 + 30. A(C 1,C 0,C 9) 123.49 0.000476 -0.22 123.27 + 31. A(H 11,C 1,H 12) 103.63 -0.000251 0.02 103.66 + 32. A(C 2,C 1,H 12) 109.31 0.000232 0.14 109.46 + 33. A(C 2,C 1,H 11) 109.98 0.000284 -0.01 109.96 + 34. A(C 0,C 1,H 11) 108.36 -0.000112 -0.04 108.31 + 35. A(C 0,C 1,C 2) 115.33 -0.000003 -0.52 114.80 + 36. A(C 0,C 1,H 12) 109.59 -0.000181 0.48 110.07 + 37. A(C 7,C 2,H 13) 106.32 -0.000104 0.24 106.56 + 38. A(C 1,C 2,H 13) 107.53 0.000083 -0.09 107.44 + 39. A(C 3,C 2,H 13) 109.06 0.000025 0.17 109.23 + 40. A(C 1,C 2,C 7) 111.85 -0.000251 -0.59 111.26 + 41. A(C 1,C 2,C 3) 110.74 0.000160 0.02 110.76 + 42. A(C 3,C 2,C 7) 111.15 0.000081 0.22 111.37 + 43. A(H 14,C 3,H 15) 105.34 -0.000190 0.17 105.51 + 44. A(C 4,C 3,H 15) 108.09 0.000230 0.01 108.10 + 45. A(C 2,C 3,H 14) 110.47 -0.000188 0.09 110.57 + 46. A(C 2,C 3,C 4) 112.90 -0.000039 0.06 112.97 + 47. A(C 4,C 3,H 14) 110.81 0.000193 -0.32 110.49 + 48. A(C 2,C 3,H 15) 108.90 -0.000010 -0.02 108.88 + 49. A(C 5,C 4,H 16) 110.02 0.000153 -0.08 109.94 + 50. A(C 3,C 4,H 16) 110.20 0.000032 -0.16 110.04 + 51. A(C 3,C 4,C 5) 111.12 -0.000320 0.34 111.46 + 52. A(H 16,C 4,H 17) 105.57 -0.000112 -0.01 105.56 + 53. A(C 5,C 4,H 17) 110.20 0.000222 -0.11 110.08 + 54. A(C 3,C 4,H 17) 109.60 0.000039 0.02 109.62 + 55. A(C 4,C 5,C 6) 112.67 0.000308 0.15 112.81 + 56. A(H 18,C 5,H 19) 105.69 -0.000209 0.03 105.73 + 57. A(C 6,C 5,H 19) 109.82 0.000395 -0.03 109.79 + 58. A(C 4,C 5,H 19) 108.97 -0.000365 -0.15 108.82 + 59. A(C 6,C 5,H 18) 110.31 -0.000091 0.01 110.31 + 60. A(C 4,C 5,H 18) 109.14 -0.000077 -0.02 109.12 + 61. A(H 20,C 6,H 21) 105.60 -0.000111 0.04 105.64 + 62. A(C 5,C 6,H 21) 110.44 -0.000030 0.09 110.53 + 63. A(C 7,C 6,H 20) 109.01 0.000070 0.04 109.05 + 64. A(C 5,C 6,H 20) 110.64 0.000162 -0.18 110.46 + 65. A(C 7,C 6,H 21) 110.08 0.000167 -0.17 109.91 + 66. A(C 5,C 6,C 7) 110.93 -0.000246 0.17 111.10 + 67. A(C 8,C 7,H 22) 106.09 -0.000306 -0.02 106.07 + 68. A(C 6,C 7,H 22) 106.85 0.000123 0.01 106.86 + 69. A(C 2,C 7,H 22) 107.59 0.000020 0.24 107.82 + 70. A(C 6,C 7,C 8) 114.49 -0.000024 -0.00 114.48 + 71. A(C 2,C 7,C 8) 111.93 0.000184 -0.12 111.81 + 72. A(C 2,C 7,C 6) 109.50 -0.000007 -0.08 109.43 + 73. A(H 23,C 8,H 24) 104.87 -0.000009 -0.18 104.69 + 74. A(C 7,C 8,C 9) 113.84 -0.000007 0.45 114.29 + 75. A(C 9,C 8,H 24) 110.29 0.000325 -0.25 110.04 + 76. A(C 7,C 8,H 24) 109.43 -0.000319 0.03 109.46 + 77. A(C 9,C 8,H 23) 108.76 0.000151 -0.19 108.57 + 78. A(C 7,C 8,H 23) 109.26 -0.000141 0.09 109.36 + 79. A(C 0,C 9,C 8) 122.45 -0.000443 0.42 122.88 + 80. A(C 8,C 9,H 25) 117.97 0.000380 -0.32 117.65 + 81. A(C 0,C 9,H 25) 119.57 0.000063 -0.11 119.46 + 82. D(C 2,C 1,C 0,H 10) 171.90 0.000166 -5.13 166.77 + 83. D(H 11,C 1,C 0,H 10) -64.37 0.000450 -5.57 -69.94 + 84. D(H 11,C 1,C 0,C 9) 114.04 0.000458 -5.99 108.06 + 85. D(C 2,C 1,C 0,C 9) -9.69 0.000174 -5.55 -15.24 + 86. D(H 12,C 1,C 0,C 9) -133.52 0.000013 -5.75 -139.27 + 87. D(C 7,C 2,C 1,H 12) 159.08 -0.000324 6.37 165.45 + 88. D(C 3,C 2,C 1,C 0) 159.68 -0.000226 5.84 165.51 + 89. D(C 3,C 2,C 1,H 11) 36.81 -0.000302 6.31 43.12 + 90. D(C 7,C 2,C 1,H 11) -87.77 -0.000343 6.47 -81.29 + 91. D(C 3,C 2,C 1,H 12) -76.34 -0.000283 6.21 -70.13 + 92. D(C 7,C 2,C 1,C 0) 35.10 -0.000267 6.00 41.10 + 93. D(H 14,C 3,C 2,C 1) 99.74 -0.000226 4.28 104.01 + 94. D(C 4,C 3,C 2,C 7) -10.58 -0.000294 3.42 -7.17 + 95. D(C 4,C 3,C 2,C 1) -135.56 -0.000146 3.99 -131.56 + 96. D(C 4,C 3,C 2,H 13) 106.31 -0.000358 3.92 110.23 + 97. D(H 14,C 3,C 2,H 13) -18.40 -0.000438 4.20 -14.19 + 98. D(H 14,C 3,C 2,C 7) -135.29 -0.000374 3.70 -131.59 + 99. D(H 16,C 4,C 3,H 14) -55.57 -0.000035 -2.10 -57.67 + 100. D(C 5,C 4,C 3,H 15) -62.83 -0.000027 -2.07 -64.90 + 101. D(H 16,C 4,C 3,C 2) 179.91 0.000093 -2.05 177.86 + 102. D(C 5,C 4,C 3,H 14) -177.78 -0.000035 -2.10 -179.88 + 103. D(C 5,C 4,C 3,C 2) 57.69 0.000094 -2.04 55.65 + 104. D(H 16,C 4,C 3,H 15) 59.39 -0.000028 -2.07 57.32 + 105. D(H 18,C 5,C 4,H 17) -43.95 -0.000016 -1.35 -45.30 + 106. D(H 18,C 5,C 4,H 16) 72.05 0.000067 -1.47 70.58 + 107. D(H 18,C 5,C 4,C 3) -165.63 -0.000003 -1.52 -167.15 + 108. D(C 6,C 5,C 4,H 17) 78.94 0.000022 -1.26 77.68 + 109. D(C 6,C 5,C 4,H 16) -165.06 0.000105 -1.38 -166.44 + 110. D(C 6,C 5,C 4,C 3) -42.74 0.000035 -1.43 -44.17 + 111. D(C 7,C 6,C 5,H 18) 105.82 -0.000022 2.67 108.49 + 112. D(C 7,C 6,C 5,C 4) -16.42 -0.000072 2.60 -13.83 + 113. D(H 20,C 6,C 5,H 19) -16.97 -0.000064 2.75 -14.22 + 114. D(H 20,C 6,C 5,H 18) -133.07 0.000010 2.73 -130.34 + 115. D(H 20,C 6,C 5,C 4) 104.69 -0.000040 2.65 107.34 + 116. D(C 7,C 6,C 5,H 19) -138.09 -0.000096 2.70 -135.39 + 117. D(C 8,C 7,C 6,H 20) 68.34 0.000197 -1.46 66.88 + 118. D(C 8,C 7,C 6,C 5) -169.59 0.000287 -1.54 -171.13 + 119. D(C 2,C 7,C 6,H 21) -173.68 -0.000026 -1.19 -174.87 + 120. D(C 2,C 7,C 6,H 20) -58.29 -0.000027 -1.21 -59.50 + 121. D(C 2,C 7,C 6,C 5) 63.78 0.000063 -1.29 62.49 + 122. D(C 8,C 7,C 2,H 13) 64.59 -0.000107 -2.39 62.20 + 123. D(C 8,C 7,C 2,C 3) -176.86 -0.000095 -1.94 -178.80 + 124. D(C 8,C 7,C 2,C 1) -52.51 -0.000011 -2.19 -54.70 + 125. D(C 6,C 7,C 2,H 13) -167.34 -0.000003 -2.56 -169.90 + 126. D(C 6,C 7,C 2,C 3) -48.79 0.000008 -2.11 -50.90 + 127. D(C 8,C 7,C 6,H 21) -47.06 0.000197 -1.44 -48.49 + 128. D(C 6,C 7,C 2,C 1) 75.56 0.000093 -2.37 73.19 + 129. D(H 23,C 8,C 7,H 22) 39.68 0.000133 -2.49 37.20 + 130. D(H 23,C 8,C 7,C 6) 157.25 0.000069 -2.47 154.78 + 131. D(H 23,C 8,C 7,C 2) -77.39 0.000195 -2.70 -80.09 + 132. D(C 9,C 8,C 7,H 22) 161.48 0.000219 -2.36 159.12 + 133. D(C 9,C 8,C 7,C 6) -80.96 0.000155 -2.35 -83.30 + 134. D(C 9,C 8,C 7,C 2) 44.41 0.000281 -2.58 41.83 + 135. D(H 25,C 9,C 8,H 23) -76.14 -0.000250 4.22 -71.92 + 136. D(H 25,C 9,C 8,C 7) 161.79 -0.000175 3.94 165.72 + 137. D(C 0,C 9,C 8,H 24) -142.52 0.000040 3.34 -139.19 + 138. D(C 0,C 9,C 8,H 23) 102.98 -0.000210 3.80 106.78 + 139. D(C 0,C 9,C 8,C 7) -19.09 -0.000134 3.52 -15.57 + 140. D(H 25,C 9,C 0,H 10) -1.35 -0.000015 -0.29 -1.64 + 141. D(H 25,C 9,C 0,C 1) -179.72 -0.000005 0.15 -179.57 + 142. D(C 8,C 9,C 0,H 10) 179.54 -0.000058 0.14 179.67 + 143. D(C 8,C 9,C 0,C 1) 1.17 -0.000049 0.57 1.75 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.410 %) +Internal coordinates : 0.000 s ( 0.458 %) +B/P matrices and projection : 0.002 s (32.365 %) +Hessian update/contruction : 0.000 s ( 7.196 %) +Making the step : 0.003 s (46.284 %) +Converting the step to Cartesian: 0.000 s ( 3.140 %) +Storing new data : 0.000 s ( 0.931 %) +Checking convergence : 0.000 s ( 0.742 %) +Final printing : 0.001 s ( 8.474 %) +Total time : 0.006 s + +Time for energy+gradient : 7.162 s +Time for complete geometry iter : 7.744 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 17 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.447954 0.691501 -0.495771 + C -1.115161 1.381231 -0.549856 + C -0.099300 0.893745 0.500654 + C 1.339929 1.382896 0.150388 + C 2.384265 0.262403 0.213825 + C 1.996251 -0.921117 -0.694622 + C 0.494182 -1.306592 -0.576168 + C -0.150914 -0.647939 0.654015 + C -1.574455 -1.142044 0.969695 + C -2.654288 -0.458354 0.175626 + H -3.273362 1.150176 -1.067469 + H -0.693574 1.253945 -1.577457 + H -1.249187 2.482434 -0.455626 + H -0.402453 1.320279 1.482168 + H 1.634980 2.227387 0.807058 + H 1.338687 1.796184 -0.882771 + H 3.380617 0.653644 -0.079832 + H 2.497145 -0.083306 1.263680 + H 2.638259 -1.793021 -0.449582 + H 2.234894 -0.657912 -1.746997 + H -0.059957 -0.994401 -1.487163 + H 0.378662 -2.408977 -0.518740 + H 0.472546 -0.924251 1.531542 + H -1.785082 -0.995929 2.055362 + H -1.627581 -2.243118 0.817270 + H -3.657152 -0.918863 0.170263 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.625962 1.306748 -0.936872 + 1 C 6.0000 0 12.011 -2.107349 2.610149 -1.039077 + 2 C 6.0000 0 12.011 -0.187651 1.688934 0.946099 + 3 C 6.0000 0 12.011 2.532098 2.613295 0.284193 + 4 C 6.0000 0 12.011 4.505608 0.495870 0.404071 + 5 C 6.0000 0 12.011 3.772368 -1.740658 -1.312646 + 6 C 6.0000 0 12.011 0.933869 -2.469101 -1.088800 + 7 C 6.0000 0 12.011 -0.285185 -1.224427 1.235910 + 8 C 6.0000 0 12.011 -2.975288 -2.158151 1.832457 + 9 C 6.0000 0 12.011 -5.015878 -0.866164 0.331885 + 10 H 1.0000 0 1.008 -6.185757 2.173518 -2.017223 + 11 H 1.0000 0 1.008 -1.310664 2.369613 -2.980963 + 12 H 1.0000 0 1.008 -2.360622 4.691120 -0.861009 + 13 H 1.0000 0 1.008 -0.760525 2.494966 2.800892 + 14 H 1.0000 0 1.008 3.089665 4.209151 1.525118 + 15 H 1.0000 0 1.008 2.529752 3.394296 -1.668195 + 16 H 1.0000 0 1.008 6.388440 1.235208 -0.150861 + 17 H 1.0000 0 1.008 4.718921 -0.157425 2.388008 + 18 H 1.0000 0 1.008 4.985586 -3.388318 -0.849586 + 19 H 1.0000 0 1.008 4.223338 -1.243273 -3.301345 + 20 H 1.0000 0 1.008 -0.113303 -1.879146 -2.810331 + 21 H 1.0000 0 1.008 0.715567 -4.552307 -0.980277 + 22 H 1.0000 0 1.008 0.892983 -1.746582 2.894195 + 23 H 1.0000 0 1.008 -3.373316 -1.882032 3.884071 + 24 H 1.0000 0 1.008 -3.075682 -4.238879 1.544416 + 25 H 1.0000 0 1.008 -6.911015 -1.736400 0.321750 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.501661868531 0.00000000 0.00000000 + C 2 1 0 1.540515128983 114.54240808 0.00000000 + C 3 2 1 1.559914986077 110.85859530 165.53668386 + C 4 3 2 1.533025639798 112.95677203 228.52690340 + C 5 4 3 1.541606184050 111.42496727 55.69380995 + C 6 5 4 1.555260439777 112.86027370 315.85511285 + C 7 6 5 1.537310292732 111.10209551 346.16760313 + C 8 7 6 1.539565886750 114.49275406 188.83456000 + C 1 2 3 1.347410944941 123.08122923 344.81271098 + H 1 2 3 1.103865197805 117.01033359 166.82542112 + H 2 1 3 1.117990517479 108.39092767 123.23867881 + H 2 1 3 1.113323373690 110.14614739 235.98580083 + H 3 2 1 1.112295995644 107.49783286 284.85597717 + H 4 3 2 1.109700175540 110.55301438 104.09204472 + H 4 3 2 1.112756283184 108.89985136 348.63365492 + H 5 4 3 1.109964225176 110.05490727 177.88776475 + H 5 4 3 1.111058582498 109.61714111 293.57903970 + H 6 5 4 1.110151000720 109.10692632 192.85464974 + H 6 5 4 1.110728925596 108.80369037 77.96226938 + H 7 6 5 1.111056248321 110.46286130 107.33134838 + H 7 6 5 1.109908092500 110.52614876 223.88061507 + H 8 7 6 1.111352356211 106.85340628 305.96902217 + H 9 8 7 1.115520835753 109.39656463 154.76860360 + H 9 8 7 1.112843123687 109.48746421 40.55648934 + H 10 1 2 1.103554562100 119.52825744 180.43481588 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.837729677277 0.00000000 0.00000000 + C 2 1 0 2.911151698941 114.54240808 0.00000000 + C 3 2 1 2.947812115885 110.85859530 165.53668386 + C 4 3 2 2.896998615498 112.95677203 228.52690340 + C 5 4 3 2.913213494214 111.42496727 55.69380995 + C 6 5 4 2.939016298101 112.86027370 315.85511285 + C 7 6 5 2.905095436122 111.10209551 346.16760313 + C 8 7 6 2.909357891086 114.49275406 188.83456000 + C 1 2 3 2.546237675786 123.08122923 344.81271098 + H 1 2 3 2.086002912618 117.01033359 166.82542112 + H 2 1 3 2.112695898356 108.39092767 123.23867881 + H 2 1 3 2.103876274768 110.14614739 235.98580083 + H 3 2 1 2.101934811624 107.49783286 284.85597717 + H 4 3 2 2.097029422535 110.55301438 104.09204472 + H 4 3 2 2.102804629019 108.89985136 348.63365492 + H 5 4 3 2.097528404032 110.05490727 177.88776475 + H 5 4 3 2.099596439663 109.61714111 293.57903970 + H 6 5 4 2.097881358659 109.10692632 192.85464974 + H 6 5 4 2.098973478402 108.80369037 77.96226938 + H 7 6 5 2.099592028709 110.46286130 107.33134838 + H 7 6 5 2.097422328649 110.52614876 223.88061507 + H 8 7 6 2.100151591527 106.85340628 305.96902217 + H 9 8 7 2.108028876257 109.39656463 154.76860360 + H 9 8 7 2.102968733786 109.48746421 40.55648934 + H 10 1 2 2.085415896208 119.52825744 180.43481588 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5560 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13994 + la=0 lb=0: 1862 shell pairs + la=1 lb=0: 2099 shell pairs + la=1 lb=1: 618 shell pairs + la=2 lb=0: 588 shell pairs + la=2 lb=1: 340 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.74 + MB left = 4085.26 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.392396135018 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.647e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110276 +Total number of batches ... 1737 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4241 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8602780270687163 0.00e+00 8.82e-04 8.69e-03 2.89e-02 0.700 0.3 + 2 -389.8619587405607945 -1.68e-03 8.22e-04 7.91e-03 2.24e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8632624059530372 -1.30e-03 6.46e-04 5.99e-03 1.63e-02 0.700 0.2 + 4 -389.8641905527974814 -9.28e-04 1.61e-03 1.44e-02 1.16e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8663654334744706 -2.17e-03 6.86e-05 3.78e-04 2.11e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8663671392887409 -1.71e-06 6.30e-05 4.47e-04 1.44e-04 0.3 + 7 -389.8663676205375168 -4.81e-07 9.81e-06 7.07e-05 9.34e-06 0.2 + 8 -389.8663676102287354 1.03e-08 5.46e-06 4.19e-05 1.30e-05 0.2 + 9 -389.8663676284421626 -1.82e-08 1.91e-06 2.00e-05 4.45e-06 0.2 + 10 -389.8663676251959487 3.25e-09 1.15e-06 1.56e-05 1.17e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86636762851708 Eh -10608.80320 eV + +Components: +Nuclear Repulsion : 556.39239613501763 Eh 15140.20681 eV +Electronic Energy : -946.25876376353472 Eh -25749.01002 eV +One Electron Energy: -1628.52254574389167 Eh -44314.35137 eV +Two Electron Energy: 682.26378198035695 Eh 18565.34135 eV + +Virial components: +Potential Energy : -774.83828760865140 Eh -21084.42172 eV +Kinetic Energy : 384.97191998013432 Eh 10475.61851 eV +Virial Ratio : 2.01271377831566 + +DFT components: +N(Alpha) : 37.999977249106 electrons +N(Beta) : 37.999977249106 electrons +N(Total) : 75.999954498212 electrons +E(X) : -57.068627061938 Eh +E(C) : -2.517289414256 Eh +E(XC) : -59.585916476194 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.2462e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5588e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1511e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.1051e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.1679e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8091e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 3.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028232975 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.894600603362 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000561762 0.000233083 -0.000189542 + 2 C : -0.000280299 0.000495391 -0.000227932 + 3 C : -0.000003358 0.000324647 0.000169016 + 4 C : 0.000368572 0.000460349 0.000062654 + 5 C : 0.000549606 0.000064805 0.000085502 + 6 C : 0.000468406 -0.000296849 -0.000224865 + 7 C : 0.000212970 -0.000516318 -0.000243213 + 8 C : -0.000031879 -0.000240290 0.000237839 + 9 C : -0.000339137 -0.000372628 0.000332453 + 10 C : -0.000589887 -0.000133194 0.000051759 + 11 H : -0.000117553 0.000049369 -0.000059485 + 12 H : -0.000095523 0.000135712 -0.000114183 + 13 H : -0.000073872 0.000148393 -0.000043094 + 14 H : -0.000008614 0.000122403 0.000102775 + 15 H : 0.000097993 0.000135193 0.000053854 + 16 H : 0.000097539 0.000129774 -0.000018314 + 17 H : 0.000128642 0.000029455 0.000000314 + 18 H : 0.000146143 0.000015183 0.000042647 + 19 H : 0.000105817 -0.000083431 -0.000042793 + 20 H : 0.000115312 -0.000067758 -0.000092041 + 21 H : 0.000051006 -0.000131492 -0.000117855 + 22 H : 0.000047251 -0.000173799 -0.000059481 + 23 H : 0.000015875 -0.000083539 0.000105749 + 24 H : -0.000087967 -0.000083126 0.000123764 + 25 H : -0.000082931 -0.000121314 0.000064395 + 26 H : -0.000132351 -0.000040020 0.000000078 + +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 ... 0.0018924203 +RMS gradient ... 0.0002142744 +MAX gradient ... 0.0005898867 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000380638 -0.000071344 0.000855894 + 2 C : 0.000603052 -0.001419079 0.001114447 + 3 C : -0.000822396 0.000624248 -0.000324306 + 4 C : 0.000565016 -0.000239759 0.000059303 + 5 C : 0.000623265 0.000131573 0.000347813 + 6 C : -0.000465831 -0.000313148 0.000194502 + 7 C : -0.000212150 -0.000203905 -0.000299227 + 8 C : -0.000311169 0.000631658 -0.000719180 + 9 C : 0.000181211 -0.000093773 0.000787422 + 10 C : -0.000525878 -0.000675637 0.000064444 + 11 H : 0.000421816 0.000416686 -0.000447369 + 12 H : -0.000489427 0.000442914 -0.000685043 + 13 H : -0.000001900 0.000192763 -0.000538149 + 14 H : 0.000083793 -0.000480513 0.000325513 + 15 H : -0.000232864 0.000329714 -0.000315570 + 16 H : -0.000013925 0.000038988 -0.000007584 + 17 H : -0.000096339 0.000149727 -0.000020678 + 18 H : 0.000137603 0.000133090 -0.000074543 + 19 H : -0.000083510 -0.000020627 0.000085008 + 20 H : 0.000305451 0.000114731 0.000141891 + 21 H : 0.000115848 0.000289844 -0.000127767 + 22 H : -0.000106568 0.000015854 -0.000116723 + 23 H : -0.000226200 -0.000313435 -0.000110071 + 24 H : 0.000098024 0.000210585 0.000010920 + 25 H : 0.000133365 0.000035718 0.000014335 + 26 H : -0.000060927 0.000073126 -0.000215284 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0005445819 -0.0000601490 0.0005551347 + +Norm of the Cartesian gradient ... 0.0035436557 +RMS gradient ... 0.0004012400 +MAX gradient ... 0.0014190787 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.621 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.081 sec ( 5.0%) +RI-J Coulomb gradient .... 0.285 sec ( 17.6%) +XC gradient .... 1.198 sec ( 73.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.894600603 Eh +Current gradient norm .... 0.003543656 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.983118730 +Lowest eigenvalues of augmented Hessian: + -0.000151078 0.001717394 0.003012391 0.014646899 0.017912053 +Length of the computed step .... 0.186110529 +The final length of the internal step .... 0.186110529 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0155633443 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0290318657 RMS(Int)= 0.7425240731 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000078155 +Previously predicted energy change .... -0.000465428 +Actually observed energy change .... -0.000366771 +Ratio of predicted to observed change .... 0.788029776 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003667708 0.0000050000 NO + RMS gradient 0.0002562335 0.0001000000 NO + MAX gradient 0.0010004112 0.0003000000 NO + RMS step 0.0155633443 0.0020000000 NO + MAX step 0.0481061609 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0017 Max(Angles) 0.53 + Max(Dihed) 2.76 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) 1.5017 -0.000499 -0.0002 1.5015 + 2. B(C 2,C 1) 1.5405 -0.000693 -0.0002 1.5403 + 3. B(C 3,C 2) 1.5599 0.000529 -0.0015 1.5584 + 4. B(C 4,C 3) 1.5330 0.000029 -0.0005 1.5325 + 5. B(C 5,C 4) 1.5416 0.000246 -0.0017 1.5399 + 6. B(C 6,C 5) 1.5553 0.000208 -0.0001 1.5552 + 7. B(C 7,C 2) 1.5502 -0.000133 0.0006 1.5508 + 8. B(C 7,C 6) 1.5373 0.000163 -0.0006 1.5367 + 9. B(C 8,C 7) 1.5396 0.000097 -0.0006 1.5390 + 10. B(C 9,C 8) 1.5047 -0.000025 0.0003 1.5050 + 11. B(C 9,C 0) 1.3474 0.000100 -0.0003 1.3471 + 12. B(H 10,C 0) 1.1039 0.000090 -0.0003 1.1036 + 13. B(H 11,C 1) 1.1180 0.000390 -0.0010 1.1170 + 14. B(H 12,C 1) 1.1133 0.000150 -0.0006 1.1128 + 15. B(H 13,C 2) 1.1123 0.000082 -0.0001 1.1122 + 16. B(H 14,C 3) 1.1097 0.000003 0.0001 1.1098 + 17. B(H 15,C 3) 1.1128 0.000015 0.0001 1.1128 + 18. B(H 16,C 4) 1.1100 -0.000030 0.0003 1.1102 + 19. B(H 17,C 4) 1.1111 -0.000096 0.0002 1.1112 + 20. B(H 18,C 5) 1.1102 -0.000014 0.0001 1.1103 + 21. B(H 19,C 5) 1.1107 -0.000038 0.0000 1.1108 + 22. B(H 20,C 6) 1.1111 0.000135 -0.0003 1.1108 + 23. B(H 21,C 6) 1.1099 -0.000012 0.0001 1.1100 + 24. B(H 22,C 7) 1.1114 -0.000138 0.0003 1.1117 + 25. B(H 23,C 8) 1.1155 0.000016 0.0000 1.1155 + 26. B(H 24,C 8) 1.1128 -0.000043 0.0004 1.1132 + 27. B(H 25,C 9) 1.1036 0.000025 0.0000 1.1036 + 28. A(C 1,C 0,H 10) 117.01 -0.001000 0.53 117.54 + 29. A(C 9,C 0,H 10) 119.88 0.000470 -0.09 119.79 + 30. A(C 1,C 0,C 9) 123.08 0.000528 -0.45 122.63 + 31. A(H 11,C 1,H 12) 103.64 -0.000410 0.43 104.07 + 32. A(C 2,C 1,H 12) 109.55 0.000155 -0.10 109.45 + 33. A(C 2,C 1,H 11) 110.00 0.000615 -0.44 109.56 + 34. A(C 0,C 1,H 11) 108.39 -0.000384 0.26 108.65 + 35. A(C 0,C 1,C 2) 114.54 0.000194 -0.51 114.03 + 36. A(C 0,C 1,H 12) 110.15 -0.000230 0.47 110.62 + 37. A(C 7,C 2,H 13) 106.56 -0.000245 0.15 106.71 + 38. A(C 1,C 2,H 13) 107.50 0.000234 -0.18 107.32 + 39. A(C 3,C 2,H 13) 109.23 0.000008 0.08 109.31 + 40. A(C 1,C 2,C 7) 111.11 -0.000468 -0.15 110.96 + 41. A(C 1,C 2,C 3) 110.86 0.000178 0.06 110.92 + 42. A(C 3,C 2,C 7) 111.40 0.000282 0.02 111.42 + 43. A(H 14,C 3,H 15) 105.49 -0.000044 -0.08 105.41 + 44. A(C 4,C 3,H 15) 108.10 0.000037 -0.04 108.06 + 45. A(C 2,C 3,H 14) 110.55 -0.000032 0.25 110.80 + 46. A(C 2,C 3,C 4) 112.96 -0.000020 -0.01 112.94 + 47. A(C 4,C 3,H 14) 110.52 0.000079 -0.22 110.30 + 48. A(C 2,C 3,H 15) 108.90 -0.000022 0.09 108.99 + 49. A(C 5,C 4,H 16) 109.92 0.000235 -0.17 109.75 + 50. A(C 3,C 4,H 16) 110.05 0.000063 -0.11 109.94 + 51. A(C 3,C 4,C 5) 111.42 -0.000524 0.37 111.79 + 52. A(H 16,C 4,H 17) 105.57 -0.000110 -0.06 105.52 + 53. A(C 5,C 4,H 17) 110.09 0.000263 -0.16 109.93 + 54. A(C 3,C 4,H 17) 109.62 0.000101 0.10 109.72 + 55. A(C 4,C 5,C 6) 112.86 0.000498 -0.08 112.78 + 56. A(H 18,C 5,H 19) 105.72 -0.000133 0.03 105.75 + 57. A(C 6,C 5,H 19) 109.78 0.000355 -0.10 109.68 + 58. A(C 4,C 5,H 19) 108.80 -0.000545 0.36 109.16 + 59. A(C 6,C 5,H 18) 110.31 -0.000157 -0.04 110.27 + 60. A(C 4,C 5,H 18) 109.11 -0.000067 -0.14 108.96 + 61. A(H 20,C 6,H 21) 105.64 -0.000031 -0.12 105.52 + 62. A(C 5,C 6,H 21) 110.53 -0.000003 -0.15 110.37 + 63. A(C 7,C 6,H 20) 109.05 0.000157 -0.18 108.88 + 64. A(C 5,C 6,H 20) 110.46 -0.000017 0.21 110.67 + 65. A(C 7,C 6,H 21) 109.91 0.000098 -0.08 109.82 + 66. A(C 5,C 6,C 7) 111.10 -0.000193 0.32 111.42 + 67. A(C 8,C 7,H 22) 106.08 -0.000439 0.38 106.47 + 68. A(C 6,C 7,H 22) 106.85 0.000064 0.27 107.12 + 69. A(C 2,C 7,H 22) 107.86 0.000155 -0.03 107.83 + 70. A(C 6,C 7,C 8) 114.49 0.000237 -0.22 114.27 + 71. A(C 2,C 7,C 8) 111.73 0.000271 -0.30 111.43 + 72. A(C 2,C 7,C 6) 109.45 -0.000297 -0.04 109.41 + 73. A(H 23,C 8,H 24) 104.71 -0.000040 -0.18 104.52 + 74. A(C 7,C 8,C 9) 114.18 0.000021 0.15 114.32 + 75. A(C 9,C 8,H 24) 110.06 0.000122 -0.12 109.94 + 76. A(C 7,C 8,H 24) 109.49 -0.000118 0.07 109.56 + 77. A(C 9,C 8,H 23) 108.58 0.000181 -0.10 108.48 + 78. A(C 7,C 8,H 23) 109.40 -0.000171 0.16 109.55 + 79. A(C 0,C 9,C 8) 122.74 -0.000737 0.26 123.00 + 80. A(C 8,C 9,H 25) 117.72 0.000586 -0.32 117.39 + 81. A(C 0,C 9,H 25) 119.53 0.000152 0.06 119.58 + 82. D(C 2,C 1,C 0,H 10) 166.83 -0.000159 -2.02 164.80 + 83. D(H 11,C 1,C 0,H 10) -69.94 0.000483 -2.76 -72.69 + 84. D(H 11,C 1,C 0,C 9) 108.05 0.000406 -2.63 105.42 + 85. D(C 2,C 1,C 0,C 9) -15.19 -0.000236 -1.89 -17.08 + 86. D(H 12,C 1,C 0,C 9) -139.20 -0.000404 -1.76 -140.96 + 87. D(C 7,C 2,C 1,H 12) 165.42 0.000088 2.15 167.58 + 88. D(C 3,C 2,C 1,C 0) 165.54 0.000281 1.97 167.51 + 89. D(C 3,C 2,C 1,H 11) 43.17 0.000172 2.35 45.52 + 90. D(C 7,C 2,C 1,H 11) -81.27 0.000017 2.37 -78.90 + 91. D(C 3,C 2,C 1,H 12) -70.13 0.000243 2.13 -68.00 + 92. D(C 7,C 2,C 1,C 0) 41.09 0.000127 1.99 43.08 + 93. D(H 14,C 3,C 2,C 1) 104.09 -0.000078 1.76 105.85 + 94. D(C 4,C 3,C 2,C 7) -7.19 -0.000285 1.52 -5.67 + 95. D(C 4,C 3,C 2,C 1) -131.47 -0.000013 1.66 -129.81 + 96. D(C 4,C 3,C 2,H 13) 110.25 -0.000413 1.78 112.03 + 97. D(H 14,C 3,C 2,H 13) -14.18 -0.000478 1.87 -12.31 + 98. D(H 14,C 3,C 2,C 7) -131.62 -0.000350 1.62 -130.00 + 99. D(H 16,C 4,C 3,H 14) -57.66 -0.000027 -0.32 -57.98 + 100. D(C 5,C 4,C 3,H 15) -64.87 -0.000003 -0.50 -65.38 + 101. D(H 16,C 4,C 3,C 2) 177.89 -0.000031 -0.48 177.41 + 102. D(C 5,C 4,C 3,H 14) -179.86 -0.000013 -0.26 -180.12 + 103. D(C 5,C 4,C 3,C 2) 55.69 -0.000017 -0.42 55.27 + 104. D(H 16,C 4,C 3,H 15) 57.32 -0.000016 -0.56 56.76 + 105. D(H 18,C 5,C 4,H 17) -45.30 -0.000010 -0.48 -45.78 + 106. D(H 18,C 5,C 4,H 16) 70.58 0.000146 -0.74 69.84 + 107. D(H 18,C 5,C 4,C 3) -167.15 0.000035 -0.76 -167.91 + 108. D(C 6,C 5,C 4,H 17) 77.70 0.000082 -0.69 77.00 + 109. D(C 6,C 5,C 4,H 16) -166.42 0.000238 -0.95 -167.37 + 110. D(C 6,C 5,C 4,C 3) -44.14 0.000126 -0.98 -45.12 + 111. D(C 7,C 6,C 5,H 18) 108.50 -0.000076 0.99 109.48 + 112. D(C 7,C 6,C 5,C 4) -13.83 -0.000225 1.26 -12.57 + 113. D(H 20,C 6,C 5,H 19) -14.23 -0.000061 1.06 -13.16 + 114. D(H 20,C 6,C 5,H 18) -130.34 -0.000017 1.11 -129.23 + 115. D(H 20,C 6,C 5,C 4) 107.33 -0.000166 1.39 108.72 + 116. D(C 7,C 6,C 5,H 19) -135.39 -0.000120 0.94 -134.45 + 117. D(C 8,C 7,C 6,H 20) 66.85 0.000404 -1.33 65.52 + 118. D(C 8,C 7,C 6,C 5) -171.17 0.000364 -0.98 -172.14 + 119. D(C 2,C 7,C 6,H 21) -174.84 -0.000004 -0.40 -175.25 + 120. D(C 2,C 7,C 6,H 20) -59.48 0.000102 -0.70 -60.18 + 121. D(C 2,C 7,C 6,C 5) 62.51 0.000062 -0.35 62.16 + 122. D(C 8,C 7,C 2,H 13) 62.19 -0.000282 -0.61 61.58 + 123. D(C 8,C 7,C 2,C 3) -178.76 -0.000266 -0.41 -179.18 + 124. D(C 8,C 7,C 2,C 1) -54.62 -0.000172 -0.42 -55.04 + 125. D(C 6,C 7,C 2,H 13) -169.93 0.000003 -1.18 -171.11 + 126. D(C 6,C 7,C 2,C 3) -50.88 0.000019 -0.98 -51.86 + 127. D(C 8,C 7,C 6,H 21) -48.52 0.000298 -1.03 -49.55 + 128. D(C 6,C 7,C 2,C 1) 73.26 0.000113 -0.99 72.27 + 129. D(H 23,C 8,C 7,H 22) 37.19 0.000186 -1.30 35.90 + 130. D(H 23,C 8,C 7,C 6) 154.77 0.000106 -0.83 153.94 + 131. D(H 23,C 8,C 7,C 2) -80.10 0.000119 -1.34 -81.44 + 132. D(C 9,C 8,C 7,H 22) 159.08 0.000308 -1.20 157.89 + 133. D(C 9,C 8,C 7,C 6) -83.34 0.000228 -0.73 -84.07 + 134. D(C 9,C 8,C 7,C 2) 41.79 0.000241 -1.24 40.55 + 135. D(H 25,C 9,C 8,H 23) -71.92 -0.000097 1.75 -70.17 + 136. D(H 25,C 9,C 8,C 7) 165.74 -0.000026 1.51 167.25 + 137. D(C 0,C 9,C 8,H 24) -139.18 0.000099 1.18 -138.00 + 138. D(C 0,C 9,C 8,H 23) 106.75 -0.000018 1.51 108.26 + 139. D(C 0,C 9,C 8,C 7) -15.59 0.000053 1.28 -14.31 + 140. D(H 25,C 9,C 0,H 10) -1.63 -0.000010 0.14 -1.49 + 141. D(H 25,C 9,C 0,C 1) -179.57 0.000097 0.00 -179.56 + 142. D(C 8,C 9,C 0,H 10) 179.72 -0.000096 0.38 180.10 + 143. D(C 8,C 9,C 0,C 1) 1.79 0.000011 0.25 2.03 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.481 %) +Internal coordinates : 0.000 s ( 0.586 %) +B/P matrices and projection : 0.002 s (42.971 %) +Hessian update/contruction : 0.000 s ( 9.644 %) +Making the step : 0.001 s (29.665 %) +Converting the step to Cartesian: 0.000 s ( 3.640 %) +Storing new data : 0.000 s ( 1.025 %) +Checking convergence : 0.000 s ( 1.318 %) +Final printing : 0.001 s (10.649 %) +Total time : 0.005 s + +Time for energy+gradient : 7.553 s +Time for complete geometry iter : 8.207 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 18 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.448593 0.698444 -0.494415 + C -1.106562 1.367740 -0.570595 + C -0.103373 0.892985 0.497793 + C 1.337237 1.386784 0.166422 + C 2.378305 0.262935 0.215399 + C 1.993902 -0.909474 -0.705424 + C 0.496756 -1.307622 -0.571347 + C -0.148259 -0.648835 0.658395 + C -1.572820 -1.142611 0.966294 + C -2.653770 -0.447014 0.184031 + H -3.281922 1.163075 -1.049030 + H -0.678915 1.193812 -1.587676 + H -1.217035 2.473275 -0.508875 + H -0.426068 1.325788 1.470231 + H 1.635094 2.217295 0.839588 + H 1.344708 1.819611 -0.858738 + H 3.375199 0.656973 -0.073632 + H 2.493037 -0.097529 1.260264 + H 2.645896 -1.778561 -0.476791 + H 2.215575 -0.634949 -1.758649 + H -0.070879 -1.010201 -1.478628 + H 0.393684 -2.410895 -0.505299 + H 0.475405 -0.917405 1.538561 + H -1.785189 -1.014216 2.053880 + H -1.630432 -2.241626 0.798529 + H -3.660984 -0.897778 0.199201 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.627169 1.319868 -0.934308 + 1 C 6.0000 0 12.011 -2.091099 2.584654 -1.078268 + 2 C 6.0000 0 12.011 -0.195346 1.687497 0.940693 + 3 C 6.0000 0 12.011 2.527011 2.620641 0.314492 + 4 C 6.0000 0 12.011 4.494344 0.496874 0.407046 + 5 C 6.0000 0 12.011 3.767929 -1.718656 -1.333058 + 6 C 6.0000 0 12.011 0.938733 -2.471048 -1.079688 + 7 C 6.0000 0 12.011 -0.280168 -1.226120 1.244187 + 8 C 6.0000 0 12.011 -2.972199 -2.159221 1.826031 + 9 C 6.0000 0 12.011 -5.014898 -0.844735 0.347768 + 10 H 1.0000 0 1.008 -6.201933 2.197894 -1.982379 + 11 H 1.0000 0 1.008 -1.282962 2.255978 -3.000273 + 12 H 1.0000 0 1.008 -2.299863 4.673812 -0.961634 + 13 H 1.0000 0 1.008 -0.805153 2.505377 2.778335 + 14 H 1.0000 0 1.008 3.089879 4.190080 1.586591 + 15 H 1.0000 0 1.008 2.541130 3.438567 -1.622780 + 16 H 1.0000 0 1.008 6.378201 1.241499 -0.139144 + 17 H 1.0000 0 1.008 4.711157 -0.184302 2.381553 + 18 H 1.0000 0 1.008 5.000019 -3.360993 -0.901005 + 19 H 1.0000 0 1.008 4.186830 -1.199879 -3.323366 + 20 H 1.0000 0 1.008 -0.133942 -1.909004 -2.794202 + 21 H 1.0000 0 1.008 0.743955 -4.555931 -0.954878 + 22 H 1.0000 0 1.008 0.898385 -1.733644 2.907459 + 23 H 1.0000 0 1.008 -3.373518 -1.916591 3.881272 + 24 H 1.0000 0 1.008 -3.081069 -4.236059 1.509001 + 25 H 1.0000 0 1.008 -6.918256 -1.696555 0.376436 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.501601486879 0.00000000 0.00000000 + C 2 1 0 1.540530461600 114.17038421 0.00000000 + C 3 2 1 1.558524669707 110.90575711 167.48373763 + C 4 3 2 1.532728773275 112.87525749 230.13204867 + C 5 4 3 1.539552525007 111.69540668 55.19798457 + C 6 5 4 1.554974901641 112.57013226 314.87319038 + C 7 6 5 1.536980703658 111.30278821 347.40473808 + C 8 7 6 1.538827891704 114.27111250 187.83514593 + C 1 2 3 1.347019276638 122.73206187 342.90875134 + H 1 2 3 1.103593261729 117.49753138 164.79936907 + H 2 1 3 1.116954192463 108.60084952 122.51661779 + H 2 1 3 1.112753916229 110.56603330 236.11806583 + H 3 2 1 1.112244348172 107.30718631 286.81847605 + H 4 3 2 1.109783575526 110.86845058 105.80272339 + H 4 3 2 1.112811207104 108.98444150 350.20087906 + H 5 4 3 1.110226883898 109.95812606 177.36345399 + H 5 4 3 1.111233022997 109.75640010 292.98897383 + H 6 5 4 1.110261698894 109.04508617 192.10252393 + H 6 5 4 1.110759330401 109.21355701 76.98335004 + H 7 6 5 1.110778556082 110.67290372 108.68124069 + H 7 6 5 1.110043278646 110.42722963 225.12818068 + H 8 7 6 1.111655093871 107.12733671 305.49888474 + H 9 8 7 1.115539959851 109.53470173 153.94577873 + H 9 8 7 1.113237896033 109.54417871 39.85258422 + H 10 1 2 1.103584017026 119.55620905 180.44444600 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.837615572491 0.00000000 0.00000000 + C 2 1 0 2.911180673387 114.17038421 0.00000000 + C 3 2 1 2.945184798706 110.90575711 167.48373763 + C 4 3 2 2.896437619070 112.87525749 230.13204867 + C 5 4 3 2.909332641050 111.69540668 55.19798457 + C 6 5 4 2.938476709222 112.57013226 314.87319038 + C 7 6 5 2.904472603035 111.30278821 347.40473808 + C 8 7 6 2.907963282560 114.27111250 187.83514593 + C 1 2 3 2.545497529958 122.73206187 342.90875134 + H 1 2 3 2.085489027909 117.49753138 164.79936907 + H 2 1 3 2.110737527891 108.60084952 122.51661779 + H 2 1 3 2.102800156121 110.56603330 236.11806583 + H 3 2 1 2.101837212047 107.30718631 286.81847605 + H 4 3 2 2.097187025667 110.86845058 105.80272339 + H 4 3 2 2.102908420186 108.98444150 350.20087906 + H 5 4 3 2.098024757084 109.95812606 177.36345399 + H 5 4 3 2.099926084433 109.75640010 292.98897383 + H 6 5 4 2.098090547892 109.04508617 192.10252393 + H 6 5 4 2.099030935156 109.21355701 76.98335004 + H 7 6 5 2.099067266428 110.67290372 108.68124069 + H 7 6 5 2.097677793442 110.42722963 225.12818068 + H 8 7 6 2.100723682794 107.12733671 305.49888474 + H 9 8 7 2.108065015564 109.53470173 153.94577873 + H 9 8 7 2.103714745406 109.54417871 39.85258422 + H 10 1 2 2.085471557951 119.55620905 180.44444600 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5558 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13995 + la=0 lb=0: 1862 shell pairs + la=1 lb=0: 2099 shell pairs + la=1 lb=1: 618 shell pairs + la=2 lb=0: 586 shell pairs + la=2 lb=1: 340 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.74 + MB left = 4085.26 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.714350548954 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.625e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110243 +Total number of batches ... 1737 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4240 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8655109533630139 0.00e+00 3.60e-04 3.33e-03 1.02e-02 0.700 0.3 + 2 -389.8657615869765323 -2.51e-04 3.32e-04 3.03e-03 7.93e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8659554907119400 -1.94e-04 2.58e-04 2.29e-03 5.76e-03 0.700 0.2 + 4 -389.8660934126165785 -1.38e-04 6.41e-04 5.50e-03 4.09e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8664165728667967 -3.23e-04 2.65e-05 1.23e-04 7.94e-05 0.3 + *** Restarting incremental Fock matrix formation *** + 6 -389.8664168189728798 -2.46e-07 2.40e-05 1.40e-04 5.39e-05 0.3 + 7 -389.8664168845069753 -6.55e-08 6.51e-06 4.21e-05 1.00e-05 0.2 + 8 -389.8664168852362764 -7.29e-10 3.78e-06 3.62e-05 2.28e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86641689219391 Eh -10608.80454 eV + +Components: +Nuclear Repulsion : 556.71435054895437 Eh 15148.96764 eV +Electronic Energy : -946.58076744114828 Eh -25757.77218 eV +One Electron Energy: -1629.16246386048601 Eh -44331.76442 eV +Two Electron Energy: 682.58169641933773 Eh 18573.99224 eV + +Virial components: +Potential Energy : -774.84775307540531 Eh -21084.67929 eV +Kinetic Energy : 384.98133618321145 Eh 10475.87474 eV +Virial Ratio : 2.01268913645896 + +DFT components: +N(Alpha) : 37.999936072671 electrons +N(Beta) : 37.999936072671 electrons +N(Total) : 75.999872145342 electrons +E(X) : -57.070897774827 Eh +E(C) : -2.517606052662 Eh +E(XC) : -59.588503827489 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.2930e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.6153e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.7814e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.9440e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.2779e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.9859e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.7 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028264515 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.894681406796 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000561111 0.000235013 -0.000189267 + 2 C : -0.000279972 0.000490793 -0.000235636 + 3 C : -0.000005450 0.000323707 0.000167613 + 4 C : 0.000368307 0.000462272 0.000068833 + 5 C : 0.000550680 0.000064426 0.000087163 + 6 C : 0.000470786 -0.000295705 -0.000228063 + 7 C : 0.000212225 -0.000516281 -0.000241337 + 8 C : -0.000030854 -0.000240422 0.000238939 + 9 C : -0.000339986 -0.000373712 0.000331233 + 10 C : -0.000589712 -0.000129501 0.000054409 + 11 H : -0.000117780 0.000049803 -0.000058520 + 12 H : -0.000096492 0.000133296 -0.000115282 + 13 H : -0.000073081 0.000148657 -0.000046322 + 14 H : -0.000010135 0.000121936 0.000100943 + 15 H : 0.000097722 0.000135173 0.000055930 + 16 H : 0.000096621 0.000130927 -0.000016511 + 17 H : 0.000128996 0.000029629 0.000000487 + 18 H : 0.000145995 0.000014726 0.000042525 + 19 H : 0.000105954 -0.000082757 -0.000043909 + 20 H : 0.000116884 -0.000067847 -0.000093701 + 21 H : 0.000050254 -0.000132379 -0.000116945 + 22 H : 0.000047528 -0.000174195 -0.000058416 + 23 H : 0.000016117 -0.000083100 0.000106791 + 24 H : -0.000087979 -0.000083592 0.000123789 + 25 H : -0.000083023 -0.000121717 0.000063759 + 26 H : -0.000132492 -0.000039150 0.000001494 + +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 ... 0.0018935743 +RMS gradient ... 0.0002144051 +MAX gradient ... 0.0005897124 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000131019 -0.000119490 0.000834545 + 2 C : -0.000093535 -0.000871523 0.000300595 + 3 C : -0.000519698 0.000314151 -0.000733136 + 4 C : -0.000054223 -0.000150265 0.000421447 + 5 C : -0.001108634 -0.000411452 0.000597655 + 6 C : 0.000425732 0.000125911 0.000124741 + 7 C : -0.000187676 0.000977092 -0.000500121 + 8 C : 0.000125093 -0.000534751 -0.000269486 + 9 C : 0.000446105 0.000521179 0.000328561 + 10 C : -0.000154279 0.000072073 -0.000529844 + 11 H : 0.000177100 0.000200795 -0.000119906 + 12 H : -0.000248565 -0.000099421 0.000064006 + 13 H : 0.000321507 0.000108696 -0.000265833 + 14 H : -0.000052000 -0.000302525 0.000125674 + 15 H : 0.000186441 0.000394363 -0.000449335 + 16 H : 0.000045442 -0.000010738 -0.000015562 + 17 H : -0.000079388 0.000094257 -0.000159976 + 18 H : 0.000247883 -0.000075514 0.000020058 + 19 H : 0.000003458 -0.000056946 0.000255122 + 20 H : 0.000010829 -0.000294222 -0.000068584 + 21 H : -0.000061229 0.000204392 0.000120801 + 22 H : 0.000051471 0.000005832 -0.000222031 + 23 H : 0.000216083 -0.000028310 0.000141029 + 24 H : 0.000054733 0.000011655 0.000037383 + 25 H : 0.000053500 -0.000042679 0.000054460 + 26 H : 0.000062830 -0.000032560 -0.000092265 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0004019993 0.0001084700 0.0006347914 + +Norm of the Cartesian gradient ... 0.0029141604 +RMS gradient ... 0.0003299637 +MAX gradient ... 0.0011086343 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.508 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.078 sec ( 5.2%) +RI-J Coulomb gradient .... 0.271 sec ( 18.0%) +XC gradient .... 1.110 sec ( 73.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.894681407 Eh +Current gradient norm .... 0.002914160 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.966567299 +Lowest eigenvalues of augmented Hessian: + -0.000149421 0.001053482 0.003702219 0.015445797 0.022874716 +Length of the computed step .... 0.265282159 +The final length of the internal step .... 0.265282159 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0221840086 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0427054385 RMS(Int)= 0.7418954833 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000079968 +Previously predicted energy change .... -0.000078155 +Actually observed energy change .... -0.000080803 +Ratio of predicted to observed change .... 1.033881982 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000808034 0.0000050000 NO + RMS gradient 0.0001969455 0.0001000000 NO + MAX gradient 0.0006038914 0.0003000000 NO + RMS step 0.0221840086 0.0020000000 NO + MAX step 0.0629229432 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0013 Max(Angles) 0.41 + Max(Dihed) 3.61 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) 1.5016 -0.000489 0.0011 1.5027 + 2. B(C 2,C 1) 1.5405 -0.000604 0.0003 1.5409 + 3. B(C 3,C 2) 1.5585 -0.000147 0.0007 1.5592 + 4. B(C 4,C 3) 1.5327 -0.000213 0.0009 1.5337 + 5. B(C 5,C 4) 1.5396 -0.000382 -0.0007 1.5389 + 6. B(C 6,C 5) 1.5550 -0.000352 0.0011 1.5560 + 7. B(C 7,C 2) 1.5508 -0.000260 -0.0003 1.5505 + 8. B(C 7,C 6) 1.5370 -0.000239 0.0011 1.5380 + 9. B(C 8,C 7) 1.5388 -0.000393 0.0013 1.5402 + 10. B(C 9,C 8) 1.5047 0.000064 -0.0004 1.5044 + 11. B(C 9,C 0) 1.3470 -0.000505 0.0003 1.3473 + 12. B(H 10,C 0) 1.1036 0.000012 -0.0002 1.1034 + 13. B(H 11,C 1) 1.1170 -0.000141 0.0007 1.1176 + 14. B(H 12,C 1) 1.1128 0.000066 -0.0003 1.1124 + 15. B(H 13,C 2) 1.1122 0.000009 0.0000 1.1123 + 16. B(H 14,C 3) 1.1098 0.000074 -0.0005 1.1093 + 17. B(H 15,C 3) 1.1128 0.000005 -0.0003 1.1125 + 18. B(H 16,C 4) 1.1102 0.000002 -0.0002 1.1101 + 19. B(H 17,C 4) 1.1112 0.000073 -0.0001 1.1111 + 20. B(H 18,C 5) 1.1103 0.000100 -0.0003 1.1099 + 21. B(H 19,C 5) 1.1108 -0.000005 0.0002 1.1109 + 22. B(H 20,C 6) 1.1108 -0.000008 -0.0002 1.1105 + 23. B(H 21,C 6) 1.1100 -0.000024 -0.0001 1.1100 + 24. B(H 22,C 7) 1.1117 0.000237 -0.0004 1.1113 + 25. B(H 23,C 8) 1.1155 0.000024 -0.0001 1.1154 + 26. B(H 24,C 8) 1.1132 0.000031 0.0001 1.1133 + 27. B(H 25,C 9) 1.1036 -0.000047 -0.0000 1.1035 + 28. A(C 1,C 0,H 10) 117.50 -0.000351 0.02 117.52 + 29. A(C 9,C 0,H 10) 119.74 0.000274 -0.07 119.67 + 30. A(C 1,C 0,C 9) 122.73 0.000074 0.08 122.81 + 31. A(H 11,C 1,H 12) 104.08 -0.000081 0.02 104.10 + 32. A(C 2,C 1,H 12) 109.41 -0.000198 0.16 109.58 + 33. A(C 2,C 1,H 11) 109.52 0.000126 -0.01 109.52 + 34. A(C 0,C 1,H 11) 108.60 -0.000138 -0.11 108.49 + 35. A(C 0,C 1,C 2) 114.17 0.000214 -0.01 114.16 + 36. A(C 0,C 1,H 12) 110.57 0.000053 -0.07 110.50 + 37. A(C 7,C 2,H 13) 106.73 -0.000173 0.19 106.92 + 38. A(C 1,C 2,H 13) 107.31 0.000055 -0.23 107.07 + 39. A(C 3,C 2,H 13) 109.32 0.000019 -0.00 109.32 + 40. A(C 1,C 2,C 7) 111.06 -0.000199 -0.11 110.95 + 41. A(C 1,C 2,C 3) 110.91 0.000299 -0.09 110.82 + 42. A(C 3,C 2,C 7) 111.33 -0.000014 0.23 111.56 + 43. A(H 14,C 3,H 15) 105.42 -0.000154 0.37 105.79 + 44. A(C 4,C 3,H 15) 108.06 -0.000059 0.10 108.16 + 45. A(C 2,C 3,H 14) 110.87 0.000229 -0.28 110.59 + 46. A(C 2,C 3,C 4) 112.88 -0.000252 0.01 112.89 + 47. A(C 4,C 3,H 14) 110.31 0.000037 -0.21 110.09 + 48. A(C 2,C 3,H 15) 108.98 0.000201 0.03 109.01 + 49. A(C 5,C 4,H 16) 109.80 -0.000227 0.09 109.89 + 50. A(C 3,C 4,H 16) 109.96 -0.000128 0.17 110.13 + 51. A(C 3,C 4,C 5) 111.70 0.000032 0.08 111.78 + 52. A(H 16,C 4,H 17) 105.50 0.000032 0.00 105.50 + 53. A(C 5,C 4,H 17) 109.95 0.000090 -0.14 109.81 + 54. A(C 3,C 4,H 17) 109.76 0.000201 -0.22 109.54 + 55. A(C 4,C 5,C 6) 112.57 -0.000184 0.19 112.76 + 56. A(H 18,C 5,H 19) 105.76 -0.000008 -0.07 105.68 + 57. A(C 6,C 5,H 19) 109.71 -0.000063 -0.06 109.65 + 58. A(C 4,C 5,H 19) 109.21 0.000127 -0.41 108.80 + 59. A(C 6,C 5,H 18) 110.32 0.000040 0.21 110.53 + 60. A(C 4,C 5,H 18) 109.05 0.000101 0.12 109.17 + 61. A(H 20,C 6,H 21) 105.50 -0.000121 -0.03 105.47 + 62. A(C 5,C 6,H 21) 110.43 -0.000336 0.14 110.57 + 63. A(C 7,C 6,H 20) 108.92 0.000015 0.03 108.95 + 64. A(C 5,C 6,H 20) 110.67 0.000241 -0.32 110.35 + 65. A(C 7,C 6,H 21) 109.84 0.000225 -0.18 109.66 + 66. A(C 5,C 6,C 7) 111.30 -0.000020 0.35 111.66 + 67. A(C 8,C 7,H 22) 106.46 0.000156 -0.14 106.32 + 68. A(C 6,C 7,H 22) 107.13 -0.000036 0.06 107.19 + 69. A(C 2,C 7,H 22) 107.82 -0.000049 0.17 107.98 + 70. A(C 6,C 7,C 8) 114.27 0.000260 -0.36 113.91 + 71. A(C 2,C 7,C 8) 111.50 -0.000064 -0.02 111.48 + 72. A(C 2,C 7,C 6) 109.34 -0.000267 0.30 109.64 + 73. A(H 23,C 8,H 24) 104.52 -0.000085 0.06 104.58 + 74. A(C 7,C 8,C 9) 114.37 0.000121 0.18 114.55 + 75. A(C 9,C 8,H 24) 109.93 0.000051 -0.08 109.85 + 76. A(C 7,C 8,H 24) 109.54 -0.000104 -0.05 109.50 + 77. A(C 9,C 8,H 23) 108.47 0.000081 -0.06 108.41 + 78. A(C 7,C 8,H 23) 109.53 -0.000081 -0.06 109.47 + 79. A(C 0,C 9,C 8) 123.06 -0.000295 0.21 123.27 + 80. A(C 8,C 9,H 25) 117.37 0.000166 -0.08 117.29 + 81. A(C 0,C 9,H 25) 119.56 0.000129 -0.14 119.41 + 82. D(C 2,C 1,C 0,H 10) 164.80 -0.000122 -1.90 162.89 + 83. D(H 11,C 1,C 0,H 10) -72.68 0.000085 -2.01 -74.69 + 84. D(H 11,C 1,C 0,C 9) 105.43 -0.000025 -1.45 103.98 + 85. D(C 2,C 1,C 0,C 9) -17.09 -0.000232 -1.34 -18.43 + 86. D(H 12,C 1,C 0,C 9) -140.97 -0.000171 -1.51 -142.49 + 87. D(C 7,C 2,C 1,H 12) 167.62 0.000290 1.92 169.55 + 88. D(C 3,C 2,C 1,C 0) 167.48 0.000275 2.00 169.48 + 89. D(C 3,C 2,C 1,H 11) 45.47 0.000210 2.16 47.63 + 90. D(C 7,C 2,C 1,H 11) -78.89 0.000154 2.03 -76.85 + 91. D(C 3,C 2,C 1,H 12) -68.02 0.000346 2.05 -65.97 + 92. D(C 7,C 2,C 1,C 0) 43.12 0.000220 1.88 45.00 + 93. D(H 14,C 3,C 2,C 1) 105.80 -0.000031 2.64 108.44 + 94. D(C 4,C 3,C 2,C 7) -5.66 -0.000044 2.13 -3.54 + 95. D(C 4,C 3,C 2,C 1) -129.87 0.000005 2.17 -127.70 + 96. D(C 4,C 3,C 2,H 13) 112.01 -0.000254 2.46 114.47 + 97. D(H 14,C 3,C 2,H 13) -12.32 -0.000290 2.93 -9.39 + 98. D(H 14,C 3,C 2,C 7) -129.99 -0.000080 2.60 -127.39 + 99. D(H 16,C 4,C 3,H 14) -58.00 0.000137 -1.00 -59.00 + 100. D(C 5,C 4,C 3,H 15) -65.40 0.000298 -0.88 -66.28 + 101. D(H 16,C 4,C 3,C 2) 177.36 -0.000005 -0.50 176.87 + 102. D(C 5,C 4,C 3,H 14) 179.83 0.000494 -1.26 178.58 + 103. D(C 5,C 4,C 3,C 2) 55.20 0.000352 -0.76 54.44 + 104. D(H 16,C 4,C 3,H 15) 56.77 -0.000059 -0.62 56.15 + 105. D(H 18,C 5,C 4,H 17) -45.80 0.000184 -2.94 -48.74 + 106. D(H 18,C 5,C 4,H 16) 69.85 0.000144 -2.97 66.88 + 107. D(H 18,C 5,C 4,C 3) -167.90 -0.000156 -2.65 -170.55 + 108. D(C 6,C 5,C 4,H 17) 76.97 0.000182 -2.45 74.52 + 109. D(C 6,C 5,C 4,H 16) -167.38 0.000142 -2.48 -169.86 + 110. D(C 6,C 5,C 4,C 3) -45.13 -0.000158 -2.16 -47.29 + 111. D(C 7,C 6,C 5,H 18) 109.46 -0.000301 3.54 113.00 + 112. D(C 7,C 6,C 5,C 4) -12.60 -0.000331 3.10 -9.49 + 113. D(H 20,C 6,C 5,H 19) -13.15 -0.000155 3.61 -9.55 + 114. D(H 20,C 6,C 5,H 18) -129.26 -0.000131 3.60 -125.67 + 115. D(H 20,C 6,C 5,C 4) 108.68 -0.000161 3.16 111.84 + 116. D(C 7,C 6,C 5,H 19) -134.43 -0.000324 3.55 -130.88 + 117. D(C 8,C 7,C 6,H 20) 65.54 0.000087 -1.69 63.85 + 118. D(C 8,C 7,C 6,C 5) -172.16 0.000385 -1.84 -174.01 + 119. D(C 2,C 7,C 6,H 21) -175.31 0.000205 -1.50 -176.81 + 120. D(C 2,C 7,C 6,H 20) -60.22 0.000191 -1.62 -61.84 + 121. D(C 2,C 7,C 6,C 5) 62.08 0.000490 -1.78 60.30 + 122. D(C 8,C 7,C 2,H 13) 61.57 -0.000207 -1.14 60.43 + 123. D(C 8,C 7,C 2,C 3) -179.21 -0.000299 -0.93 -180.13 + 124. D(C 8,C 7,C 2,C 1) -55.09 -0.000066 -0.96 -56.04 + 125. D(C 6,C 7,C 2,H 13) -171.10 -0.000119 -1.38 -172.47 + 126. D(C 6,C 7,C 2,C 3) -51.87 -0.000211 -1.17 -53.04 + 127. D(C 8,C 7,C 6,H 21) -49.55 0.000100 -1.56 -51.11 + 128. D(C 6,C 7,C 2,C 1) 72.25 0.000021 -1.19 71.05 + 129. D(H 23,C 8,C 7,H 22) 35.90 -0.000041 -0.50 35.40 + 130. D(H 23,C 8,C 7,C 6) 153.95 0.000167 -0.69 153.26 + 131. D(H 23,C 8,C 7,C 2) -81.44 -0.000041 -0.59 -82.03 + 132. D(C 9,C 8,C 7,H 22) 157.90 0.000088 -0.50 157.40 + 133. D(C 9,C 8,C 7,C 6) -84.06 0.000297 -0.69 -84.75 + 134. D(C 9,C 8,C 7,C 2) 40.56 0.000088 -0.60 39.96 + 135. D(H 25,C 9,C 8,H 23) -70.17 -0.000034 1.53 -68.64 + 136. D(H 25,C 9,C 8,C 7) 167.26 -0.000073 1.53 168.79 + 137. D(C 0,C 9,C 8,H 24) -138.00 -0.000028 1.33 -136.67 + 138. D(C 0,C 9,C 8,H 23) 108.28 0.000003 1.33 109.61 + 139. D(C 0,C 9,C 8,C 7) -14.30 -0.000036 1.34 -12.96 + 140. D(H 25,C 9,C 0,H 10) -1.49 -0.000021 0.02 -1.47 + 141. D(H 25,C 9,C 0,C 1) -179.56 0.000103 -0.56 -180.12 + 142. D(C 8,C 9,C 0,H 10) -179.90 -0.000059 0.22 -179.68 + 143. D(C 8,C 9,C 0,C 1) 2.03 0.000064 -0.36 1.67 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.491 %) +Internal coordinates : 0.000 s ( 0.603 %) +B/P matrices and projection : 0.002 s (44.608 %) +Hessian update/contruction : 0.000 s ( 8.529 %) +Making the step : 0.001 s (30.096 %) +Converting the step to Cartesian: 0.000 s ( 3.416 %) +Storing new data : 0.000 s ( 0.625 %) +Checking convergence : 0.000 s ( 0.893 %) +Final printing : 0.000 s (10.717 %) +Total time : 0.004 s + +Time for energy+gradient : 6.940 s +Time for complete geometry iter : 7.493 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 19 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.441630 0.697917 -0.502871 + C -1.090544 1.348912 -0.594724 + C -0.104279 0.891498 0.496306 + C 1.339920 1.392602 0.189827 + C 2.376716 0.262410 0.215666 + C 1.983921 -0.889869 -0.726322 + C 0.497443 -1.318881 -0.559374 + C -0.147649 -0.648347 0.664934 + C -1.575093 -1.140004 0.970398 + C -2.654502 -0.437266 0.191844 + H -3.275403 1.170218 -1.049971 + H -0.659856 1.133779 -1.603321 + H -1.186731 2.456949 -0.572412 + H -0.451110 1.332675 1.456641 + H 1.633126 2.196921 0.895271 + H 1.356751 1.856137 -0.821413 + H 3.377336 0.654180 -0.062750 + H 2.485502 -0.119434 1.253417 + H 2.660873 -1.751899 -0.551422 + H 2.165960 -0.573185 -1.775495 + H -0.085539 -1.053539 -1.466571 + H 0.416220 -2.422075 -0.467956 + H 0.470724 -0.915210 1.548885 + H -1.787247 -1.015786 2.058382 + H -1.636169 -2.237927 0.796139 + H -3.668741 -0.870774 0.226383 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.614012 1.318872 -0.950288 + 1 C 6.0000 0 12.011 -2.060829 2.549074 -1.123865 + 2 C 6.0000 0 12.011 -0.197058 1.684686 0.937882 + 3 C 6.0000 0 12.011 2.532081 2.631636 0.358721 + 4 C 6.0000 0 12.011 4.491343 0.495883 0.407549 + 5 C 6.0000 0 12.011 3.749067 -1.681608 -1.372550 + 6 C 6.0000 0 12.011 0.940031 -2.492324 -1.057063 + 7 C 6.0000 0 12.011 -0.279016 -1.225198 1.256543 + 8 C 6.0000 0 12.011 -2.976494 -2.154296 1.833787 + 9 C 6.0000 0 12.011 -5.016282 -0.826314 0.362533 + 10 H 1.0000 0 1.008 -6.189615 2.211392 -1.984158 + 11 H 1.0000 0 1.008 -1.246946 2.142532 -3.029837 + 12 H 1.0000 0 1.008 -2.242597 4.642961 -1.081703 + 13 H 1.0000 0 1.008 -0.852475 2.518390 2.752652 + 14 H 1.0000 0 1.008 3.086160 4.151579 1.691817 + 15 H 1.0000 0 1.008 2.563887 3.507591 -1.552246 + 16 H 1.0000 0 1.008 6.382240 1.236222 -0.118580 + 17 H 1.0000 0 1.008 4.696918 -0.225697 2.368614 + 18 H 1.0000 0 1.008 5.028321 -3.310610 -1.042036 + 19 H 1.0000 0 1.008 4.093072 -1.083162 -3.355200 + 20 H 1.0000 0 1.008 -0.161645 -1.990900 -2.771417 + 21 H 1.0000 0 1.008 0.786541 -4.577059 -0.884308 + 22 H 1.0000 0 1.008 0.889539 -1.729496 2.926968 + 23 H 1.0000 0 1.008 -3.377407 -1.919557 3.889777 + 24 H 1.0000 0 1.008 -3.091911 -4.229070 1.504486 + 25 H 1.0000 0 1.008 -6.932915 -1.645525 0.427801 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502553228732 0.00000000 0.00000000 + C 2 1 0 1.540224567164 113.81699612 0.00000000 + C 3 2 1 1.559084372628 111.00534342 169.39352682 + C 4 3 2 1.533931994603 112.70445124 232.42194766 + C 5 4 3 1.539277949562 111.63942866 54.41232506 + C 6 5 4 1.556129346244 112.61168795 312.75388623 + C 7 6 5 1.537754865296 111.46466558 350.48595212 + C 8 7 6 1.540334440575 114.04560885 185.88649609 + C 1 2 3 1.347807435462 122.57735787 341.61143906 + H 1 2 3 1.103433214050 117.62541604 162.95336235 + H 2 1 3 1.117605823715 108.55941997 122.33441273 + H 2 1 3 1.112428077873 110.64475701 235.94983648 + H 3 2 1 1.112282219450 107.10509536 288.68306785 + H 4 3 2 1.109301904203 110.66310849 108.55108688 + H 4 3 2 1.112544288589 109.06276808 352.58667583 + H 5 4 3 1.110062651161 110.18239621 176.84930403 + H 5 4 3 1.111110044022 109.57955508 292.50654548 + H 6 5 4 1.109932800779 109.22749037 189.48129112 + H 6 5 4 1.110941568605 108.82854267 74.56178481 + H 7 6 5 1.110531531162 110.36183897 111.78834890 + H 7 6 5 1.109951582808 110.65571903 228.11757512 + H 8 7 6 1.111291670231 107.16650355 303.28602283 + H 9 8 7 1.115413720597 109.52081606 153.27524365 + H 9 8 7 1.113342282226 109.54621019 39.09233992 + H 10 1 2 1.103540396949 119.48218515 179.90546882 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839414103942 0.00000000 0.00000000 + C 2 1 0 2.910602616678 113.81699612 0.00000000 + C 3 2 1 2.946242483944 111.00534342 169.39352682 + C 4 3 2 2.898711377858 112.70445124 232.42194766 + C 5 4 3 2.908813768655 111.63942866 54.41232506 + C 6 5 4 2.940658293360 112.61168795 312.75388623 + C 7 6 5 2.905935556515 111.46466558 350.48595212 + C 8 7 6 2.910810247334 114.04560885 185.88649609 + C 1 2 3 2.546986934285 122.57735787 341.61143906 + H 1 2 3 2.085186581626 117.62541604 162.95336235 + H 2 1 3 2.111968932496 108.55941997 122.33441273 + H 2 1 3 2.102184410864 110.64475701 235.94983648 + H 3 2 1 2.101908778390 107.10509536 288.68306785 + H 4 3 2 2.096276798781 110.66310849 108.55108688 + H 4 3 2 2.102404017291 109.06276808 352.58667583 + H 5 4 3 2.097714402189 110.18239621 176.84930403 + H 5 4 3 2.099693687851 109.57955508 292.50654548 + H 6 5 4 2.097469020528 109.22749037 189.48129112 + H 6 5 4 2.099375315452 108.82854267 74.56178481 + H 7 6 5 2.098600456980 110.36183897 111.78834890 + H 7 6 5 2.097504513420 110.65571903 228.11757512 + H 8 7 6 2.100036911645 107.16650355 303.28602283 + H 9 8 7 2.107826457946 109.52081606 153.27524365 + H 9 8 7 2.103912006721 109.54621019 39.09233992 + H 10 1 2 2.085389127951 119.48218515 179.90546882 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5562 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13997 + la=0 lb=0: 1863 shell pairs + la=1 lb=0: 2100 shell pairs + la=1 lb=1: 621 shell pairs + la=2 lb=0: 586 shell pairs + la=2 lb=1: 339 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.74 + MB left = 4085.26 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.838944460871 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.636e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.008 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110271 +Total number of batches ... 1739 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4241 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8646800812405218 0.00e+00 5.13e-04 3.98e-03 1.07e-02 0.700 0.3 + 2 -389.8651856398169002 -5.06e-04 4.70e-04 3.64e-03 8.28e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8655752449133161 -3.90e-04 3.66e-04 2.77e-03 6.01e-03 0.700 0.2 + 4 -389.8658518718424375 -2.77e-04 9.03e-04 6.67e-03 4.27e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8664993238703573 -6.47e-04 3.37e-05 1.80e-04 7.77e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8664996549455282 -3.31e-07 2.67e-05 1.25e-04 3.79e-05 0.3 + 7 -389.8664997374684162 -8.25e-08 5.72e-06 3.94e-05 5.42e-06 0.2 + 8 -389.8664997281169917 9.35e-09 3.68e-06 2.28e-05 9.17e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86649973984515 Eh -10608.80680 eV + +Components: +Nuclear Repulsion : 556.83894446087083 Eh 15152.35801 eV +Electronic Energy : -946.70544420071599 Eh -25761.16481 eV +One Electron Energy: -1629.41260224694656 Eh -44338.57104 eV +Two Electron Energy: 682.70715804623057 Eh 18577.40623 eV + +Virial components: +Potential Energy : -774.84098240383310 Eh -21084.49505 eV +Kinetic Energy : 384.97448266398794 Eh 10475.68825 eV +Virial Ratio : 2.01270738008921 + +DFT components: +N(Alpha) : 37.999933010238 electrons +N(Beta) : 37.999933010238 electrons +N(Total) : 75.999866020476 electrons +E(X) : -57.069385141956 Eh +E(C) : -2.517495178962 Eh +E(XC) : -59.586880320918 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.3514e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2761e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.6772e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 7.7652e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.1701e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0237e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028287675 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.894787414792 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000560024 0.000236266 -0.000192187 + 2 C : -0.000280941 0.000486652 -0.000244669 + 3 C : -0.000006393 0.000323316 0.000167697 + 4 C : 0.000368991 0.000464075 0.000078300 + 5 C : 0.000552397 0.000063902 0.000088043 + 6 C : 0.000472916 -0.000292348 -0.000235927 + 7 C : 0.000211247 -0.000520588 -0.000236874 + 8 C : -0.000031489 -0.000240503 0.000241043 + 9 C : -0.000340315 -0.000372180 0.000332217 + 10 C : -0.000589829 -0.000125190 0.000056688 + 11 H : -0.000117780 0.000050253 -0.000058686 + 12 H : -0.000097313 0.000130557 -0.000116925 + 13 H : -0.000072548 0.000148933 -0.000050495 + 14 H : -0.000011574 0.000121540 0.000098932 + 15 H : 0.000097246 0.000134717 0.000059075 + 16 H : 0.000095647 0.000132132 -0.000013867 + 17 H : 0.000129396 0.000029354 0.000000805 + 18 H : 0.000145905 0.000014272 0.000041817 + 19 H : 0.000105657 -0.000081731 -0.000046480 + 20 H : 0.000119952 -0.000067270 -0.000096089 + 21 H : 0.000049498 -0.000135213 -0.000115934 + 22 H : 0.000047719 -0.000174864 -0.000055792 + 23 H : 0.000015592 -0.000083577 0.000108738 + 24 H : -0.000088237 -0.000083123 0.000124031 + 25 H : -0.000082998 -0.000121424 0.000063848 + 26 H : -0.000132725 -0.000037957 0.000002691 + +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 ... 0.0018973473 +RMS gradient ... 0.0002148323 +MAX gradient ... 0.0005898290 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000119576 0.000098452 0.000107384 + 2 C : 0.000243124 -0.000243490 0.001067752 + 3 C : -0.000361101 -0.000376409 0.000035453 + 4 C : -0.000150377 0.001061163 0.000011859 + 5 C : -0.000306711 -0.000000024 0.000231849 + 6 C : 0.000357082 -0.000586414 0.000406096 + 7 C : -0.000598914 0.000215444 -0.000469329 + 8 C : 0.000890369 0.000227115 -0.000309139 + 9 C : 0.000256086 0.000104988 0.000584998 + 10 C : -0.000295844 -0.000620786 -0.000220897 + 11 H : 0.000198476 0.000319074 0.000052589 + 12 H : -0.000433078 -0.000300797 -0.000340549 + 13 H : 0.000306260 0.000050783 -0.000661899 + 14 H : -0.000184481 -0.000074448 0.000046628 + 15 H : -0.000051923 0.000015423 -0.000184277 + 16 H : -0.000039754 -0.000295564 -0.000123121 + 17 H : -0.000003518 -0.000063133 0.000130344 + 18 H : -0.000057123 -0.000008683 -0.000058090 + 19 H : 0.000098036 0.000096713 -0.000017754 + 20 H : -0.000060965 -0.000048907 0.000023592 + 21 H : 0.000379112 0.000387694 0.000013116 + 22 H : -0.000175186 0.000026101 -0.000394304 + 23 H : -0.000078728 -0.000273742 0.000089156 + 24 H : 0.000098577 0.000117610 0.000023085 + 25 H : 0.000057776 -0.000030074 -0.000070268 + 26 H : 0.000032382 0.000201913 0.000025726 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0000574479 0.0004690283 0.0006831922 + +Norm of the Cartesian gradient ... 0.0028214934 +RMS gradient ... 0.0003194712 +MAX gradient ... 0.0010677517 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.450 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.071 sec ( 4.9%) +RI-J Coulomb gradient .... 0.269 sec ( 18.6%) +XC gradient .... 1.067 sec ( 73.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.894787415 Eh +Current gradient norm .... 0.002821493 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.953759185 +Lowest eigenvalues of augmented Hessian: + -0.000256723 0.000969678 0.003621122 0.011947041 0.019126183 +Length of the computed step .... 0.315144348 +The final length of the internal step .... 0.315144348 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0263536943 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0497412395 RMS(Int)= 0.0263127381 + Iter 5: RMS(Cart)= 0.0000000172 RMS(Int)= 0.0000000117 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000141110 +Previously predicted energy change .... -0.000079968 +Actually observed energy change .... -0.000106008 +Ratio of predicted to observed change .... 1.325626985 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001060080 0.0000050000 NO + RMS gradient 0.0002089958 0.0001000000 NO + MAX gradient 0.0005562049 0.0003000000 NO + RMS step 0.0263536943 0.0020000000 NO + MAX step 0.0858284731 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0017 Max(Angles) 0.59 + Max(Dihed) 4.92 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) 1.5026 -0.000227 0.0012 1.5037 + 2. B(C 2,C 1) 1.5402 -0.000250 0.0010 1.5412 + 3. B(C 3,C 2) 1.5591 -0.000094 0.0003 1.5593 + 4. B(C 4,C 3) 1.5339 0.000139 0.0008 1.5348 + 5. B(C 5,C 4) 1.5393 0.000010 -0.0012 1.5381 + 6. B(C 6,C 5) 1.5561 -0.000089 0.0012 1.5573 + 7. B(C 7,C 2) 1.5497 -0.000094 -0.0012 1.5484 + 8. B(C 7,C 6) 1.5378 0.000124 0.0007 1.5385 + 9. B(C 8,C 7) 1.5403 0.000008 0.0017 1.5420 + 10. B(C 9,C 8) 1.5050 0.000095 0.0001 1.5051 + 11. B(C 9,C 0) 1.3478 0.000015 0.0007 1.3485 + 12. B(H 10,C 0) 1.1034 -0.000037 -0.0003 1.1032 + 13. B(H 11,C 1) 1.1176 0.000201 -0.0001 1.1175 + 14. B(H 12,C 1) 1.1124 0.000013 -0.0005 1.1119 + 15. B(H 13,C 2) 1.1123 0.000068 -0.0001 1.1122 + 16. B(H 14,C 3) 1.1093 -0.000119 -0.0004 1.1089 + 17. B(H 15,C 3) 1.1125 -0.000016 -0.0004 1.1121 + 18. B(H 16,C 4) 1.1101 -0.000061 -0.0001 1.1100 + 19. B(H 17,C 4) 1.1111 -0.000050 0.0000 1.1111 + 20. B(H 18,C 5) 1.1099 -0.000014 -0.0003 1.1096 + 21. B(H 19,C 5) 1.1109 -0.000051 0.0004 1.1113 + 22. B(H 20,C 6) 1.1105 -0.000116 -0.0001 1.1104 + 23. B(H 21,C 6) 1.1100 -0.000044 -0.0000 1.1099 + 24. B(H 22,C 7) 1.1113 0.000091 -0.0004 1.1108 + 25. B(H 23,C 8) 1.1154 0.000015 -0.0001 1.1153 + 26. B(H 24,C 8) 1.1133 0.000035 0.0001 1.1134 + 27. B(H 25,C 9) 1.1035 -0.000110 0.0000 1.1036 + 28. A(C 1,C 0,H 10) 117.63 -0.000362 0.35 117.97 + 29. A(C 9,C 0,H 10) 119.78 0.000358 -0.01 119.77 + 30. A(C 1,C 0,C 9) 122.58 0.000006 -0.31 122.26 + 31. A(H 11,C 1,H 12) 104.07 -0.000232 0.23 104.30 + 32. A(C 2,C 1,H 12) 109.69 0.000082 0.28 109.97 + 33. A(C 2,C 1,H 11) 109.59 0.000343 -0.09 109.50 + 34. A(C 0,C 1,H 11) 108.56 -0.000384 0.12 108.68 + 35. A(C 0,C 1,C 2) 113.82 0.000265 -0.51 113.31 + 36. A(C 0,C 1,H 12) 110.64 -0.000118 0.04 110.69 + 37. A(C 7,C 2,H 13) 106.94 -0.000015 0.23 107.18 + 38. A(C 1,C 2,H 13) 107.11 -0.000047 -0.34 106.77 + 39. A(C 3,C 2,H 13) 109.33 -0.000009 -0.11 109.23 + 40. A(C 1,C 2,C 7) 110.75 -0.000244 -0.21 110.53 + 41. A(C 1,C 2,C 3) 111.01 0.000128 0.11 111.12 + 42. A(C 3,C 2,C 7) 111.51 0.000175 0.28 111.79 + 43. A(H 14,C 3,H 15) 105.78 0.000196 0.38 106.16 + 44. A(C 4,C 3,H 15) 108.18 -0.000185 0.22 108.40 + 45. A(C 2,C 3,H 14) 110.66 0.000018 -0.28 110.38 + 46. A(C 2,C 3,C 4) 112.70 -0.000327 -0.13 112.58 + 47. A(C 4,C 3,H 14) 110.17 0.000066 -0.27 109.91 + 48. A(C 2,C 3,H 15) 109.06 0.000265 0.14 109.20 + 49. A(C 5,C 4,H 16) 109.92 -0.000167 0.13 110.06 + 50. A(C 3,C 4,H 16) 110.18 0.000062 0.25 110.44 + 51. A(C 3,C 4,C 5) 111.64 -0.000007 0.00 111.64 + 52. A(H 16,C 4,H 17) 105.50 0.000089 -0.04 105.46 + 53. A(C 5,C 4,H 17) 109.83 -0.000024 -0.16 109.67 + 54. A(C 3,C 4,H 17) 109.58 0.000053 -0.21 109.37 + 55. A(C 4,C 5,C 6) 112.61 -0.000027 0.05 112.66 + 56. A(H 18,C 5,H 19) 105.68 0.000084 -0.13 105.55 + 57. A(C 6,C 5,H 19) 109.66 -0.000155 -0.06 109.60 + 58. A(C 4,C 5,H 19) 108.83 -0.000125 -0.34 108.49 + 59. A(C 6,C 5,H 18) 110.58 0.000057 0.27 110.86 + 60. A(C 4,C 5,H 18) 109.23 0.000170 0.20 109.43 + 61. A(H 20,C 6,H 21) 105.45 -0.000193 -0.14 105.31 + 62. A(C 5,C 6,H 21) 110.66 -0.000160 0.17 110.83 + 63. A(C 7,C 6,H 20) 109.03 0.000275 0.09 109.11 + 64. A(C 5,C 6,H 20) 110.36 -0.000107 -0.22 110.14 + 65. A(C 7,C 6,H 21) 109.70 0.000364 -0.38 109.32 + 66. A(C 5,C 6,C 7) 111.46 -0.000170 0.44 111.90 + 67. A(C 8,C 7,H 22) 106.34 -0.000288 0.00 106.34 + 68. A(C 6,C 7,H 22) 107.17 0.000080 0.08 107.25 + 69. A(C 2,C 7,H 22) 108.04 0.000256 0.12 108.16 + 70. A(C 6,C 7,C 8) 114.05 0.000287 -0.59 113.45 + 71. A(C 2,C 7,C 8) 111.39 -0.000120 -0.13 111.25 + 72. A(C 2,C 7,C 6) 109.57 -0.000201 0.54 110.11 + 73. A(H 23,C 8,H 24) 104.60 0.000040 0.05 104.65 + 74. A(C 7,C 8,C 9) 114.39 0.000259 -0.07 114.33 + 75. A(C 9,C 8,H 24) 109.89 -0.000050 -0.06 109.82 + 76. A(C 7,C 8,H 24) 109.55 -0.000106 0.00 109.55 + 77. A(C 9,C 8,H 23) 108.43 0.000078 -0.02 108.41 + 78. A(C 7,C 8,H 23) 109.52 -0.000241 0.11 109.63 + 79. A(C 0,C 9,C 8) 123.14 -0.000368 0.10 123.24 + 80. A(C 8,C 9,H 25) 117.36 0.000324 -0.06 117.29 + 81. A(C 0,C 9,H 25) 119.48 0.000043 -0.05 119.43 + 82. D(C 2,C 1,C 0,H 10) 162.95 -0.000309 -1.04 161.91 + 83. D(H 11,C 1,C 0,H 10) -74.71 0.000029 -1.40 -76.11 + 84. D(H 11,C 1,C 0,C 9) 103.95 0.000128 -0.39 103.55 + 85. D(C 2,C 1,C 0,C 9) -18.39 -0.000211 -0.04 -18.43 + 86. D(H 12,C 1,C 0,C 9) -142.44 -0.000427 -0.05 -142.49 + 87. D(C 7,C 2,C 1,H 12) 169.52 0.000414 0.33 169.85 + 88. D(C 3,C 2,C 1,C 0) 169.39 0.000451 0.76 170.15 + 89. D(C 3,C 2,C 1,H 11) 47.63 0.000511 1.02 48.65 + 90. D(C 7,C 2,C 1,H 11) -76.81 0.000370 0.70 -76.11 + 91. D(C 3,C 2,C 1,H 12) -66.04 0.000556 0.65 -65.39 + 92. D(C 7,C 2,C 1,C 0) 44.96 0.000310 0.44 45.40 + 93. D(H 14,C 3,C 2,C 1) 108.55 -0.000048 3.03 111.58 + 94. D(C 4,C 3,C 2,C 7) -3.58 -0.000284 2.35 -1.22 + 95. D(C 4,C 3,C 2,C 1) -127.58 -0.000189 2.35 -125.23 + 96. D(C 4,C 3,C 2,H 13) 114.48 -0.000202 2.77 117.24 + 97. D(H 14,C 3,C 2,H 13) -9.39 -0.000062 3.44 -5.95 + 98. D(H 14,C 3,C 2,C 7) -127.45 -0.000144 3.03 -124.42 + 99. D(H 16,C 4,C 3,H 14) -59.01 0.000024 -1.45 -60.46 + 100. D(C 5,C 4,C 3,H 15) -66.26 0.000364 -1.38 -67.64 + 101. D(H 16,C 4,C 3,C 2) 176.85 0.000189 -0.77 176.08 + 102. D(C 5,C 4,C 3,H 14) 178.55 0.000199 -1.81 176.74 + 103. D(C 5,C 4,C 3,C 2) 54.41 0.000363 -1.13 53.28 + 104. D(H 16,C 4,C 3,H 15) 56.18 0.000189 -1.02 55.16 + 105. D(H 18,C 5,C 4,H 17) -48.76 -0.000119 -3.45 -52.21 + 106. D(H 18,C 5,C 4,H 16) 66.89 -0.000121 -3.53 63.37 + 107. D(H 18,C 5,C 4,C 3) -170.52 -0.000164 -3.10 -173.62 + 108. D(C 6,C 5,C 4,H 17) 74.51 0.000060 -2.92 71.60 + 109. D(C 6,C 5,C 4,H 16) -169.83 0.000058 -2.99 -172.82 + 110. D(C 6,C 5,C 4,C 3) -47.25 0.000015 -2.57 -49.81 + 111. D(C 7,C 6,C 5,H 18) 113.00 -0.000237 4.68 117.67 + 112. D(C 7,C 6,C 5,C 4) -9.51 -0.000480 4.17 -5.34 + 113. D(H 20,C 6,C 5,H 19) -9.55 -0.000032 4.88 -4.67 + 114. D(H 20,C 6,C 5,H 18) -125.70 -0.000076 4.92 -120.78 + 115. D(H 20,C 6,C 5,C 4) 111.79 -0.000319 4.42 116.20 + 116. D(C 7,C 6,C 5,H 19) -130.85 -0.000193 4.64 -126.21 + 117. D(C 8,C 7,C 6,H 20) 63.81 0.000395 -3.34 60.47 + 118. D(C 8,C 7,C 6,C 5) -174.11 0.000336 -3.27 -177.38 + 119. D(C 2,C 7,C 6,H 21) -176.82 0.000377 -2.80 -179.62 + 120. D(C 2,C 7,C 6,H 20) -61.81 0.000500 -3.14 -64.95 + 121. D(C 2,C 7,C 6,C 5) 60.27 0.000441 -3.07 57.20 + 122. D(C 8,C 7,C 2,H 13) 60.41 -0.000278 -0.43 59.98 + 123. D(C 8,C 7,C 2,C 3) 179.89 -0.000199 -0.23 179.65 + 124. D(C 8,C 7,C 2,C 1) -55.97 -0.000085 -0.02 -55.98 + 125. D(C 6,C 7,C 2,H 13) -172.46 -0.000146 -0.88 -173.35 + 126. D(C 6,C 7,C 2,C 3) -52.98 -0.000066 -0.69 -53.67 + 127. D(C 8,C 7,C 6,H 21) -51.20 0.000273 -3.00 -54.20 + 128. D(C 6,C 7,C 2,C 1) 71.16 0.000048 -0.47 70.69 + 129. D(H 23,C 8,C 7,H 22) 35.40 0.000064 -0.67 34.72 + 130. D(H 23,C 8,C 7,C 6) 153.28 0.000136 -0.91 152.37 + 131. D(H 23,C 8,C 7,C 2) -82.07 -0.000007 -0.77 -82.84 + 132. D(C 9,C 8,C 7,H 22) 157.34 0.000166 -0.66 156.68 + 133. D(C 9,C 8,C 7,C 6) -84.78 0.000238 -0.90 -85.68 + 134. D(C 9,C 8,C 7,C 2) 39.87 0.000095 -0.75 39.12 + 135. D(H 25,C 9,C 8,H 23) -68.64 0.000035 1.28 -67.36 + 136. D(H 25,C 9,C 8,C 7) 168.82 0.000110 1.20 170.02 + 137. D(C 0,C 9,C 8,H 24) -136.65 0.000058 1.18 -135.47 + 138. D(C 0,C 9,C 8,H 23) 109.58 -0.000006 1.17 110.75 + 139. D(C 0,C 9,C 8,C 7) -12.96 0.000069 1.09 -11.87 + 140. D(H 25,C 9,C 0,H 10) -1.46 0.000001 0.25 -1.22 + 141. D(H 25,C 9,C 0,C 1) 179.91 -0.000090 -0.79 179.12 + 142. D(C 8,C 9,C 0,H 10) -179.65 0.000037 0.37 -179.28 + 143. D(C 8,C 9,C 0,C 1) 1.72 -0.000053 -0.66 1.06 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.481 %) +Internal coordinates : 0.000 s ( 0.634 %) +B/P matrices and projection : 0.002 s (43.981 %) +Hessian update/contruction : 0.000 s ( 8.718 %) +Making the step : 0.001 s (30.653 %) +Converting the step to Cartesian: 0.000 s ( 3.474 %) +Storing new data : 0.000 s ( 0.568 %) +Checking convergence : 0.000 s ( 0.765 %) +Final printing : 0.000 s (10.728 %) +Total time : 0.005 s + +Time for energy+gradient : 6.695 s +Time for complete geometry iter : 7.237 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 20 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.430091 0.696189 -0.522669 + C -1.074066 1.340500 -0.610759 + C -0.102566 0.891088 0.499084 + C 1.344227 1.397616 0.212076 + C 2.376728 0.262490 0.204538 + C 1.968370 -0.869990 -0.752301 + C 0.500438 -1.340278 -0.531695 + C -0.147911 -0.647126 0.679267 + C -1.580754 -1.136291 0.970512 + C -2.651670 -0.429188 0.185495 + H -3.263232 1.171345 -1.067740 + H -0.631818 1.105346 -1.609681 + H -1.167301 2.448486 -0.605298 + H -0.468056 1.343228 1.447194 + H 1.637220 2.168731 0.953210 + H 1.365862 1.898218 -0.780748 + H 3.378716 0.651858 -0.072046 + H 2.489345 -0.140135 1.234024 + H 2.675750 -1.717898 -0.643415 + H 2.092109 -0.511317 -1.796867 + H -0.108413 -1.133786 -1.437093 + H 0.455490 -2.440525 -0.392603 + H 0.458774 -0.908274 1.572414 + H -1.803268 -1.016283 2.056816 + H -1.643192 -2.233250 0.790180 + H -3.670695 -0.850754 0.227596 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.592207 1.315606 -0.987701 + 1 C 6.0000 0 12.011 -2.029691 2.533178 -1.154168 + 2 C 6.0000 0 12.011 -0.193821 1.683913 0.943132 + 3 C 6.0000 0 12.011 2.540221 2.641112 0.400765 + 4 C 6.0000 0 12.011 4.491365 0.496034 0.386521 + 5 C 6.0000 0 12.011 3.719680 -1.644044 -1.421644 + 6 C 6.0000 0 12.011 0.945691 -2.532758 -1.004758 + 7 C 6.0000 0 12.011 -0.279511 -1.222891 1.283628 + 8 C 6.0000 0 12.011 -2.987193 -2.147279 1.834002 + 9 C 6.0000 0 12.011 -5.010930 -0.811048 0.350534 + 10 H 1.0000 0 1.008 -6.166615 2.213520 -2.017735 + 11 H 1.0000 0 1.008 -1.193962 2.088802 -3.041856 + 12 H 1.0000 0 1.008 -2.205878 4.626968 -1.143847 + 13 H 1.0000 0 1.008 -0.884498 2.538334 2.734800 + 14 H 1.0000 0 1.008 3.093898 4.098308 1.801305 + 15 H 1.0000 0 1.008 2.581105 3.587113 -1.475399 + 16 H 1.0000 0 1.008 6.384848 1.231834 -0.136148 + 17 H 1.0000 0 1.008 4.704181 -0.264816 2.331967 + 18 H 1.0000 0 1.008 5.056435 -3.246357 -1.215879 + 19 H 1.0000 0 1.008 3.953513 -0.966248 -3.395586 + 20 H 1.0000 0 1.008 -0.204872 -2.142546 -2.715713 + 21 H 1.0000 0 1.008 0.860752 -4.611925 -0.741912 + 22 H 1.0000 0 1.008 0.866958 -1.716388 2.971432 + 23 H 1.0000 0 1.008 -3.407682 -1.920497 3.886819 + 24 H 1.0000 0 1.008 -3.105183 -4.220231 1.493224 + 25 H 1.0000 0 1.008 -6.936608 -1.607692 0.430095 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503895389152 0.00000000 0.00000000 + C 2 1 0 1.541926431183 113.64540221 0.00000000 + C 3 2 1 1.559536621102 110.93930994 170.20804067 + C 4 3 2 1.534479274784 112.63517878 234.67153230 + C 5 4 3 1.537793762428 111.66328570 53.26090663 + C 6 5 4 1.557132712907 112.61901888 310.18655566 + C 7 6 5 1.538584880544 111.88197441 354.71301230 + C 8 7 6 1.541799859005 113.41299275 182.72639452 + C 1 2 3 1.347985675802 122.45685004 341.52977873 + H 1 2 3 1.103176710622 117.87153024 161.85327308 + H 2 1 3 1.117463486216 108.60563034 122.04986696 + H 2 1 3 1.111914941805 110.54978397 235.93056148 + H 3 2 1 1.112171442196 106.74156957 289.13924644 + H 4 3 2 1.108937471413 110.36286229 111.47060887 + H 4 3 2 1.112100847251 109.18059636 355.13492106 + H 5 4 3 1.109994337618 110.43394925 176.06947716 + H 5 4 3 1.111139211922 109.37172520 291.69187229 + H 6 5 4 1.109589986339 109.41474834 186.39968795 + H 6 5 4 1.111339342898 108.51708990 71.71772810 + H 7 6 5 1.110443620215 110.19460641 116.25292261 + H 7 6 5 1.109915053614 110.81315956 232.42699988 + H 8 7 6 1.110845265567 107.26334798 299.81181220 + H 9 8 7 1.115334078973 109.58777334 152.36156019 + H 9 8 7 1.113435030263 109.51742102 38.12202073 + H 10 1 2 1.103586350346 119.38905110 179.10891441 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.841950419564 0.00000000 0.00000000 + C 2 1 0 2.913818673591 113.64540221 0.00000000 + C 3 2 1 2.947097109704 110.93930994 170.20804067 + C 4 3 2 2.899745587520 112.63517878 234.67153230 + C 5 4 3 2.906009061440 111.66328570 53.26090663 + C 6 5 4 2.942554381564 112.61901888 310.18655566 + C 7 6 5 2.907504058020 111.88197441 354.71301230 + C 8 7 6 2.913579486838 113.41299275 182.72639452 + C 1 2 3 2.547323759715 122.45685004 341.52977873 + H 1 2 3 2.084701860396 117.87153024 161.85327308 + H 2 1 3 2.111699953605 108.60563034 122.04986696 + H 2 1 3 2.101214724227 110.54978397 235.93056148 + H 3 2 1 2.101699439718 106.74156957 289.13924644 + H 4 3 2 2.095588120614 110.36286229 111.47060887 + H 4 3 2 2.101566034606 109.18059636 355.13492106 + H 5 4 3 2.097585308302 110.43394925 176.06947716 + H 5 4 3 2.099748807194 109.37172520 291.69187229 + H 6 5 4 2.096821195123 109.41474834 186.39968795 + H 6 5 4 2.100126999930 108.51708990 71.71772810 + H 7 6 5 2.098434329366 110.19460641 116.25292261 + H 7 6 5 2.097435483247 110.81315956 232.42699988 + H 8 7 6 2.099193329084 107.26334798 299.81181220 + H 9 8 7 2.107675957088 109.58777334 152.36156019 + H 9 8 7 2.104087275111 109.51742102 38.12202073 + H 10 1 2 2.085475967287 119.38905110 179.10891441 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5563 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13982 + la=0 lb=0: 1863 shell pairs + la=1 lb=0: 2100 shell pairs + la=1 lb=1: 622 shell pairs + la=2 lb=0: 586 shell pairs + la=2 lb=1: 339 shell pairs + la=2 lb=2: 53 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.74 + MB left = 4085.26 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 556.793598407069 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.614e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110289 +Total number of batches ... 1737 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4242 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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: 13.7 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 -389.8642664009552163 0.00e+00 6.11e-04 4.89e-03 1.61e-02 0.700 0.2 + 2 -389.8649467873128742 -6.80e-04 5.58e-04 4.48e-03 1.25e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8654692750716322 -5.22e-04 4.34e-04 3.41e-03 9.06e-03 0.700 0.2 + 4 -389.8658397633610093 -3.70e-04 1.07e-03 8.22e-03 6.44e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8667064635219504 -8.67e-04 3.79e-05 2.27e-04 9.90e-05 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8667068160998497 -3.53e-07 2.82e-05 1.60e-04 3.35e-05 0.2 + 7 -389.8667068928385788 -7.67e-08 6.62e-06 5.00e-05 6.17e-06 0.2 + 8 -389.8667068852803368 7.56e-09 4.28e-06 2.79e-05 7.86e-06 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86670689952837 Eh -10608.81244 eV + +Components: +Nuclear Repulsion : 556.79359840706877 Eh 15151.12408 eV +Electronic Energy : -946.66030530659714 Eh -25759.93652 eV +One Electron Energy: -1629.32507394583649 Eh -44336.18927 eV +Two Electron Energy: 682.66476863923936 Eh 18576.25275 eV + +Virial components: +Potential Energy : -774.83561069359735 Eh -21084.34887 eV +Kinetic Energy : 384.96890379406904 Eh 10475.53644 eV +Virial Ratio : 2.01272259410355 + +DFT components: +N(Alpha) : 37.999947386232 electrons +N(Beta) : 37.999947386232 electrons +N(Total) : 75.999894772465 electrons +E(X) : -57.068109812499 Eh +E(C) : -2.517222948250 Eh +E(XC) : -59.585332760749 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.5582e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7853e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.2808e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.9005e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.8593e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6307e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.8 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028291279 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.894998178393 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000559352 0.000237521 -0.000198847 + 2 C : -0.000282127 0.000487839 -0.000249394 + 3 C : -0.000006409 0.000324382 0.000170005 + 4 C : 0.000370003 0.000465635 0.000087071 + 5 C : 0.000554871 0.000063829 0.000084744 + 6 C : 0.000474449 -0.000289038 -0.000246561 + 7 C : 0.000210904 -0.000530329 -0.000225185 + 8 C : -0.000032715 -0.000241406 0.000246578 + 9 C : -0.000341177 -0.000370631 0.000331005 + 10 C : -0.000590394 -0.000121706 0.000053915 + 11 H : -0.000117226 0.000050237 -0.000059730 + 12 H : -0.000097146 0.000129274 -0.000117809 + 13 H : -0.000072054 0.000148863 -0.000053139 + 14 H : -0.000012132 0.000121693 0.000097815 + 15 H : 0.000097126 0.000133518 0.000061951 + 16 H : 0.000094571 0.000132940 -0.000011710 + 17 H : 0.000129632 0.000029002 0.000000049 + 18 H : 0.000145453 0.000013867 0.000039833 + 19 H : 0.000104928 -0.000080274 -0.000049715 + 20 H : 0.000122789 -0.000066862 -0.000099371 + 21 H : 0.000048542 -0.000139926 -0.000113057 + 22 H : 0.000048032 -0.000174863 -0.000050620 + 23 H : 0.000014308 -0.000083989 0.000112538 + 24 H : -0.000089006 -0.000082269 0.000123710 + 25 H : -0.000082903 -0.000120368 0.000063278 + 26 H : -0.000132968 -0.000036938 0.000002646 + +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 ... 0.0019041259 +RMS gradient ... 0.0002155998 +MAX gradient ... 0.0005903935 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000694683 -0.000174597 -0.001052517 + 2 C : 0.000352505 0.001582134 0.001362464 + 3 C : 0.000546367 -0.001354107 0.001158569 + 4 C : -0.000270845 0.002016908 -0.000953908 + 5 C : 0.000167284 0.000591837 -0.000531955 + 6 C : 0.000552127 -0.001074316 0.001082417 + 7 C : -0.001010678 -0.000386737 -0.000113198 + 8 C : 0.001589210 0.000375144 -0.000001906 + 9 C : -0.000234608 -0.000217440 0.000126631 + 10 C : 0.000069656 -0.000730039 0.000106348 + 11 H : 0.000043756 0.000229507 0.000429521 + 12 H : -0.000441184 -0.000591425 -0.000147190 + 13 H : 0.000044175 -0.000124540 -0.000695211 + 14 H : -0.000319639 0.000374582 -0.000240941 + 15 H : -0.000275730 -0.000505797 0.000198493 + 16 H : -0.000088489 -0.000496267 -0.000181676 + 17 H : 0.000149334 -0.000321579 0.000416960 + 18 H : -0.000333990 0.000104058 -0.000141356 + 19 H : 0.000278676 0.000347591 -0.000319830 + 20 H : -0.000000173 -0.000000134 -0.000002107 + 21 H : 0.000615122 0.000287238 -0.000040899 + 22 H : -0.000406037 0.000032477 -0.000482533 + 23 H : -0.000478715 -0.000502941 0.000008753 + 24 H : 0.000112419 0.000157677 0.000009544 + 25 H : 0.000030531 -0.000019805 -0.000204714 + 26 H : 0.000003608 0.000400571 0.000210240 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0002652331 0.0005575288 0.0003987547 + +Norm of the Cartesian gradient ... 0.0052034858 +RMS gradient ... 0.0005891787 +MAX gradient ... 0.0020169083 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.258 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.059 sec ( 4.7%) +RI-J Coulomb gradient .... 0.258 sec ( 20.5%) +XC gradient .... 0.897 sec ( 71.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.894998178 Eh +Current gradient norm .... 0.005203486 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.828083316 +Lowest eigenvalues of augmented Hessian: + -0.000521253 0.000633201 0.003386999 0.013004102 0.017740533 +Length of the computed step .... 0.676991118 +The final length of the internal step .... 0.676991118 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0566128413 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1137947123 RMS(Int)= 0.8952936114 + Iter 5: RMS(Cart)= 0.0000022730 RMS(Int)= 0.0000015726 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000380076 +Previously predicted energy change .... -0.000141110 +Actually observed energy change .... -0.000210764 +Ratio of predicted to observed change .... 1.493610910 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002107636 0.0000050000 NO + RMS gradient 0.0002976202 0.0001000000 NO + MAX gradient 0.0008270498 0.0003000000 NO + RMS step 0.0566128413 0.0020000000 NO + MAX step 0.1904926356 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0041 Max(Angles) 1.32 + Max(Dihed) 10.91 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5039 0.000392 0.0019 1.5058 + 2. B(C 2,C 1) 1.5419 0.000490 0.0033 1.5452 + 3. B(C 3,C 2) 1.5595 -0.000033 0.0006 1.5602 + 4. B(C 4,C 3) 1.5345 0.000391 0.0001 1.5346 + 5. B(C 5,C 4) 1.5378 0.000159 -0.0041 1.5337 + 6. B(C 6,C 5) 1.5571 0.000506 0.0013 1.5585 + 7. B(C 7,C 2) 1.5494 0.000427 -0.0014 1.5480 + 8. B(C 7,C 6) 1.5386 0.000213 0.0014 1.5400 + 9. B(C 8,C 7) 1.5418 0.000326 0.0010 1.5428 + 10. B(C 9,C 8) 1.5044 -0.000045 -0.0019 1.5025 + 11. B(C 9,C 0) 1.3480 0.000175 -0.0003 1.3476 + 12. B(H 10,C 0) 1.1032 -0.000144 -0.0003 1.1028 + 13. B(H 11,C 1) 1.1175 0.000087 0.0002 1.1177 + 14. B(H 12,C 1) 1.1119 -0.000131 -0.0007 1.1112 + 15. B(H 13,C 2) 1.1122 0.000051 -0.0000 1.1122 + 16. B(H 14,C 3) 1.1089 -0.000292 -0.0003 1.1086 + 17. B(H 15,C 3) 1.1121 -0.000064 -0.0008 1.1113 + 18. B(H 16,C 4) 1.1100 -0.000084 0.0000 1.1100 + 19. B(H 17,C 4) 1.1111 -0.000197 0.0001 1.1113 + 20. B(H 18,C 5) 1.1096 -0.000115 -0.0006 1.1090 + 21. B(H 19,C 5) 1.1113 -0.000005 0.0008 1.1121 + 22. B(H 20,C 6) 1.1104 -0.000254 -0.0000 1.1104 + 23. B(H 21,C 6) 1.1099 -0.000074 0.0002 1.1101 + 24. B(H 22,C 7) 1.1108 -0.000137 -0.0006 1.1102 + 25. B(H 23,C 8) 1.1153 0.000003 -0.0001 1.1152 + 26. B(H 24,C 8) 1.1134 0.000047 0.0001 1.1135 + 27. B(H 25,C 9) 1.1036 -0.000149 0.0001 1.1037 + 28. A(C 1,C 0,H 10) 117.87 0.000076 0.37 118.24 + 29. A(C 9,C 0,H 10) 119.67 0.000197 -0.27 119.40 + 30. A(C 1,C 0,C 9) 122.46 -0.000271 -0.07 122.39 + 31. A(H 11,C 1,H 12) 104.32 -0.000151 0.51 104.83 + 32. A(C 2,C 1,H 12) 109.86 0.000458 -0.02 109.84 + 33. A(C 2,C 1,H 11) 109.43 0.000189 -0.28 109.15 + 34. A(C 0,C 1,H 11) 108.61 -0.000509 0.33 108.93 + 35. A(C 0,C 1,C 2) 113.65 0.000217 -0.12 113.52 + 36. A(C 0,C 1,H 12) 110.55 -0.000244 -0.37 110.18 + 37. A(C 7,C 2,H 13) 107.15 0.000322 0.23 107.38 + 38. A(C 1,C 2,H 13) 106.74 -0.000431 -0.49 106.25 + 39. A(C 3,C 2,H 13) 109.25 0.000033 -0.14 109.11 + 40. A(C 1,C 2,C 7) 110.77 -0.000016 0.04 110.81 + 41. A(C 1,C 2,C 3) 110.94 -0.000193 -0.19 110.75 + 42. A(C 3,C 2,C 7) 111.78 0.000271 0.52 112.30 + 43. A(H 14,C 3,H 15) 106.17 0.000560 0.45 106.62 + 44. A(C 4,C 3,H 15) 108.39 -0.000209 0.31 108.70 + 45. A(C 2,C 3,H 14) 110.36 -0.000191 -0.45 109.91 + 46. A(C 2,C 3,C 4) 112.64 -0.000394 0.11 112.75 + 47. A(C 4,C 3,H 14) 109.87 -0.000031 -0.47 109.40 + 48. A(C 2,C 3,H 15) 109.18 0.000328 0.12 109.30 + 49. A(C 5,C 4,H 16) 110.06 -0.000224 0.19 110.25 + 50. A(C 3,C 4,H 16) 110.43 0.000248 0.39 110.82 + 51. A(C 3,C 4,C 5) 111.66 0.000364 -0.00 111.66 + 52. A(H 16,C 4,H 17) 105.46 0.000093 -0.15 105.31 + 53. A(C 5,C 4,H 17) 109.67 -0.000194 -0.22 109.45 + 54. A(C 3,C 4,H 17) 109.37 -0.000310 -0.27 109.10 + 55. A(C 4,C 5,C 6) 112.62 0.000072 0.10 112.72 + 56. A(H 18,C 5,H 19) 105.54 -0.000008 -0.26 105.27 + 57. A(C 6,C 5,H 19) 109.61 -0.000167 -0.06 109.55 + 58. A(C 4,C 5,H 19) 108.52 -0.000306 -0.58 107.94 + 59. A(C 6,C 5,H 18) 110.87 0.000225 0.48 111.35 + 60. A(C 4,C 5,H 18) 109.41 0.000166 0.28 109.70 + 61. A(H 20,C 6,H 21) 105.33 -0.000382 -0.23 105.09 + 62. A(C 5,C 6,H 21) 110.81 0.000171 0.15 110.96 + 63. A(C 7,C 6,H 20) 109.08 0.000594 -0.07 109.01 + 64. A(C 5,C 6,H 20) 110.19 -0.000407 -0.13 110.06 + 65. A(C 7,C 6,H 21) 109.32 0.000396 -0.81 108.52 + 66. A(C 5,C 6,C 7) 111.88 -0.000357 1.01 112.89 + 67. A(C 8,C 7,H 22) 106.33 -0.000827 0.13 106.46 + 68. A(C 6,C 7,H 22) 107.26 0.000153 0.34 107.61 + 69. A(C 2,C 7,H 22) 108.11 0.000695 -0.05 108.06 + 70. A(C 6,C 7,C 8) 113.41 0.000138 -1.32 112.09 + 71. A(C 2,C 7,C 8) 111.35 -0.000372 -0.17 111.18 + 72. A(C 2,C 7,C 6) 110.08 0.000235 1.12 111.20 + 73. A(H 23,C 8,H 24) 104.63 0.000237 0.08 104.71 + 74. A(C 7,C 8,C 9) 114.45 0.000463 -0.22 114.23 + 75. A(C 9,C 8,H 24) 109.79 -0.000189 -0.08 109.72 + 76. A(C 7,C 8,H 24) 109.52 -0.000129 -0.05 109.47 + 77. A(C 9,C 8,H 23) 108.40 -0.000099 0.10 108.50 + 78. A(C 7,C 8,H 23) 109.59 -0.000303 0.18 109.77 + 79. A(C 0,C 9,C 8) 123.34 0.000009 0.25 123.58 + 80. A(C 8,C 9,H 25) 117.25 0.000178 -0.14 117.11 + 81. A(C 0,C 9,H 25) 119.39 -0.000192 -0.11 119.28 + 82. D(C 2,C 1,C 0,H 10) 161.85 -0.000303 -0.68 161.17 + 83. D(H 11,C 1,C 0,H 10) -76.10 -0.000285 -0.86 -76.95 + 84. D(H 11,C 1,C 0,C 9) 103.58 0.000121 0.65 104.23 + 85. D(C 2,C 1,C 0,C 9) -18.47 0.000103 0.83 -17.64 + 86. D(H 12,C 1,C 0,C 9) -142.54 -0.000474 1.23 -141.31 + 87. D(C 7,C 2,C 1,H 12) 169.90 0.000264 -0.00 169.90 + 88. D(C 3,C 2,C 1,C 0) 170.21 0.000267 1.16 171.37 + 89. D(C 3,C 2,C 1,H 11) 48.62 0.000637 0.98 49.60 + 90. D(C 7,C 2,C 1,H 11) -76.13 0.000438 0.42 -75.71 + 91. D(C 3,C 2,C 1,H 12) -65.35 0.000462 0.57 -64.78 + 92. D(C 7,C 2,C 1,C 0) 45.46 0.000069 0.59 46.05 + 93. D(H 14,C 3,C 2,C 1) 111.47 -0.000210 6.38 117.85 + 94. D(C 4,C 3,C 2,C 7) -1.15 -0.000640 5.77 4.62 + 95. D(C 4,C 3,C 2,C 1) -125.33 -0.000675 5.47 -119.86 + 96. D(C 4,C 3,C 2,H 13) 117.26 -0.000054 6.29 123.55 + 97. D(H 14,C 3,C 2,H 13) -5.94 0.000411 7.20 1.26 + 98. D(H 14,C 3,C 2,C 7) -124.35 -0.000175 6.68 -117.67 + 99. D(H 16,C 4,C 3,H 14) -60.46 -0.000131 -2.42 -62.88 + 100. D(C 5,C 4,C 3,H 15) -67.65 0.000259 -2.51 -70.16 + 101. D(H 16,C 4,C 3,C 2) 176.07 0.000419 -1.51 174.56 + 102. D(C 5,C 4,C 3,H 14) 176.74 -0.000275 -2.96 173.78 + 103. D(C 5,C 4,C 3,C 2) 53.26 0.000276 -2.05 51.21 + 104. D(H 16,C 4,C 3,H 15) 55.15 0.000402 -1.97 53.18 + 105. D(H 18,C 5,C 4,H 17) -52.20 -0.000388 -7.66 -59.86 + 106. D(H 18,C 5,C 4,H 16) 63.38 -0.000514 -7.86 55.52 + 107. D(H 18,C 5,C 4,C 3) -173.60 -0.000105 -7.21 -180.81 + 108. D(C 6,C 5,C 4,H 17) 71.58 0.000076 -6.75 64.83 + 109. D(C 6,C 5,C 4,H 16) -172.84 -0.000050 -6.95 -179.79 + 110. D(C 6,C 5,C 4,C 3) -49.81 0.000359 -6.31 -56.12 + 111. D(C 7,C 6,C 5,H 18) 117.69 -0.000259 10.42 128.11 + 112. D(C 7,C 6,C 5,C 4) -5.29 -0.000696 9.61 4.32 + 113. D(H 20,C 6,C 5,H 19) -4.66 -0.000007 10.84 6.18 + 114. D(H 20,C 6,C 5,H 18) -120.77 -0.000029 10.91 -109.86 + 115. D(H 20,C 6,C 5,C 4) 116.25 -0.000465 10.10 126.35 + 116. D(C 7,C 6,C 5,H 19) -126.20 -0.000238 10.35 -115.85 + 117. D(C 8,C 7,C 6,H 20) 60.55 0.000330 -6.82 53.73 + 118. D(C 8,C 7,C 6,C 5) -177.27 -0.000010 -6.36 -183.64 + 119. D(C 2,C 7,C 6,H 21) -179.65 0.000450 -5.70 -185.35 + 120. D(C 2,C 7,C 6,H 20) -64.96 0.000534 -6.47 -71.43 + 121. D(C 2,C 7,C 6,C 5) 57.22 0.000194 -6.01 51.20 + 122. D(C 8,C 7,C 2,H 13) 60.01 -0.000136 -1.63 58.38 + 123. D(C 8,C 7,C 2,C 3) 179.67 0.000267 -1.34 178.34 + 124. D(C 8,C 7,C 2,C 1) -56.06 0.000202 -1.17 -57.23 + 125. D(C 6,C 7,C 2,H 13) -173.32 -0.000056 -2.64 -175.96 + 126. D(C 6,C 7,C 2,C 3) -53.66 0.000347 -2.35 -56.00 + 127. D(C 8,C 7,C 6,H 21) -54.14 0.000246 -6.05 -60.19 + 128. D(C 6,C 7,C 2,C 1) 70.61 0.000282 -2.18 68.43 + 129. D(H 23,C 8,C 7,H 22) 34.73 0.000124 0.27 34.99 + 130. D(H 23,C 8,C 7,C 6) 152.36 -0.000143 0.02 152.38 + 131. D(H 23,C 8,C 7,C 2) -82.81 -0.000020 0.34 -82.48 + 132. D(C 9,C 8,C 7,H 22) 156.72 0.000091 0.39 157.11 + 133. D(C 9,C 8,C 7,C 6) -85.65 -0.000177 0.14 -85.50 + 134. D(C 9,C 8,C 7,C 2) 39.18 -0.000053 0.46 39.64 + 135. D(H 25,C 9,C 8,H 23) -67.35 0.000107 0.57 -66.78 + 136. D(H 25,C 9,C 8,C 7) 170.01 0.000257 0.41 170.41 + 137. D(C 0,C 9,C 8,H 24) -135.48 0.000044 1.17 -134.31 + 138. D(C 0,C 9,C 8,H 23) 110.77 -0.000085 1.06 111.84 + 139. D(C 0,C 9,C 8,C 7) -11.87 0.000065 0.90 -10.97 + 140. D(H 25,C 9,C 0,H 10) -1.22 0.000029 0.50 -0.72 + 141. D(H 25,C 9,C 0,C 1) 179.11 -0.000383 -1.04 178.07 + 142. D(C 8,C 9,C 0,H 10) -179.31 0.000219 0.01 -179.30 + 143. D(C 8,C 9,C 0,C 1) 1.02 -0.000194 -1.53 -0.51 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.527 %) +Internal coordinates : 0.000 s ( 0.659 %) +B/P matrices and projection : 0.002 s (42.440 %) +Hessian update/contruction : 0.000 s ( 8.703 %) +Making the step : 0.001 s (31.055 %) +Converting the step to Cartesian: 0.000 s ( 3.978 %) +Storing new data : 0.000 s ( 0.571 %) +Checking convergence : 0.000 s ( 0.791 %) +Final printing : 0.001 s (11.253 %) +Total time : 0.005 s + +Time for energy+gradient : 6.187 s +Time for complete geometry iter : 6.894 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 21 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.392447 0.674814 -0.578220 + C -1.032205 1.317686 -0.645364 + C -0.097919 0.891173 0.507909 + C 1.356250 1.403344 0.269130 + C 2.369486 0.252438 0.183858 + C 1.914612 -0.818140 -0.816474 + C 0.497629 -1.372358 -0.479157 + C -0.146563 -0.639922 0.712073 + C -1.586336 -1.119602 0.989073 + C -2.634904 -0.423476 0.166434 + H -3.216855 1.136448 -1.146988 + H -0.555478 1.056241 -1.621872 + H -1.128468 2.424530 -0.664083 + H -0.505580 1.364280 1.428164 + H 1.653818 2.099731 1.078784 + H 1.392762 1.982808 -0.678405 + H 3.378011 0.630276 -0.084948 + H 2.486975 -0.205972 1.189334 + H 2.667581 -1.630595 -0.869904 + H 1.904883 -0.360823 -1.830147 + H -0.166785 -1.286008 -1.364676 + H 0.533368 -2.458190 -0.251232 + H 0.446812 -0.886572 1.617454 + H -1.830468 -0.977566 2.067954 + H -1.649886 -2.219470 0.827168 + H -3.658297 -0.835076 0.203625 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.521069 1.275214 -1.092677 + 1 C 6.0000 0 12.011 -1.950585 2.490067 -1.219561 + 2 C 6.0000 0 12.011 -0.185039 1.684073 0.959809 + 3 C 6.0000 0 12.011 2.562941 2.651937 0.508582 + 4 C 6.0000 0 12.011 4.477680 0.477040 0.347442 + 5 C 6.0000 0 12.011 3.618092 -1.546060 -1.542913 + 6 C 6.0000 0 12.011 0.940383 -2.593380 -0.905476 + 7 C 6.0000 0 12.011 -0.276963 -1.209277 1.345623 + 8 C 6.0000 0 12.011 -2.997741 -2.115742 1.869078 + 9 C 6.0000 0 12.011 -4.979247 -0.800253 0.314515 + 10 H 1.0000 0 1.008 -6.078975 2.147576 -2.167494 + 11 H 1.0000 0 1.008 -1.049702 1.996007 -3.064894 + 12 H 1.0000 0 1.008 -2.132496 4.581698 -1.254936 + 13 H 1.0000 0 1.008 -0.955408 2.578115 2.698839 + 14 H 1.0000 0 1.008 3.125263 3.967917 2.038607 + 15 H 1.0000 0 1.008 2.631939 3.746964 -1.282000 + 16 H 1.0000 0 1.008 6.383516 1.191049 -0.160528 + 17 H 1.0000 0 1.008 4.699702 -0.389232 2.247516 + 18 H 1.0000 0 1.008 5.040998 -3.081378 -1.643880 + 19 H 1.0000 0 1.008 3.599707 -0.681856 -3.458477 + 20 H 1.0000 0 1.008 -0.315178 -2.430202 -2.578864 + 21 H 1.0000 0 1.008 1.007919 -4.645307 -0.474760 + 22 H 1.0000 0 1.008 0.844353 -1.675378 3.056545 + 23 H 1.0000 0 1.008 -3.459083 -1.847331 3.907866 + 24 H 1.0000 0 1.008 -3.117832 -4.194191 1.563122 + 25 H 1.0000 0 1.008 -6.913180 -1.578065 0.384795 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506004641745 0.00000000 0.00000000 + C 2 1 0 1.544294077202 113.28124570 0.00000000 + C 3 2 1 1.560109200509 111.03517037 171.07074328 + C 4 3 2 1.535741988534 112.17514754 240.22721236 + C 5 4 3 1.534181764083 111.31776786 51.00271327 + C 6 5 4 1.558454521260 112.12377724 303.97792977 + C 7 6 5 1.539634889853 112.25393543 4.24413783 + C 8 7 6 1.542650386530 112.42710037 176.11729105 + C 1 2 3 1.348901675522 122.31162130 342.31849431 + H 1 2 3 1.102838290981 118.26198611 161.18847134 + H 2 1 3 1.117671916367 108.92629652 121.81063120 + H 2 1 3 1.111179267044 110.34742621 236.32651645 + H 3 2 1 1.112154306747 106.18196855 289.64103455 + H 4 3 2 1.108621403064 110.15896304 117.94524577 + H 4 3 2 1.111275626970 109.40909678 1.02400650 + H 5 4 3 1.110018209238 110.96508671 174.42020853 + H 5 4 3 1.111272013566 109.18723995 290.01946849 + H 6 5 4 1.109009071085 109.95761595 179.27177375 + H 6 5 4 1.112100088843 108.05681526 64.87821427 + H 7 6 5 1.110426154450 110.10656727 126.18894606 + H 7 6 5 1.110071838300 111.28602198 242.21014142 + H 8 7 6 1.110245289457 107.55610602 292.99155263 + H 9 8 7 1.115238883579 109.78016772 152.50178235 + H 9 8 7 1.113535411638 109.52911447 38.05070875 + H 10 1 2 1.103689958753 119.26920504 178.12802694 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.845936329313 0.00000000 0.00000000 + C 2 1 0 2.918292876149 113.28124570 0.00000000 + C 3 2 1 2.948179127972 111.03517037 171.07074328 + C 4 3 2 2.902131770693 112.17514754 240.22721236 + C 5 4 3 2.899183373774 111.31776786 51.00271327 + C 6 5 4 2.945052237353 112.12377724 303.97792977 + C 7 6 5 2.909488288053 112.25393543 4.24413783 + C 8 7 6 2.915186750930 112.42710037 176.11729105 + C 1 2 3 2.549054748324 122.31162130 342.31849431 + H 1 2 3 2.084062339955 118.26198611 161.18847134 + H 2 1 3 2.112093829508 108.92629652 121.81063120 + H 2 1 3 2.099824500404 110.34742621 236.32651645 + H 3 2 1 2.101667058413 106.18196855 289.64103455 + H 4 3 2 2.094990837995 110.15896304 117.94524577 + H 4 3 2 2.100006594275 109.40909678 1.02400650 + H 5 4 3 2.097630419125 110.96508671 174.42020853 + H 5 4 3 2.099999765931 109.18723995 290.01946849 + H 6 5 4 2.095723424384 109.95761595 179.27177375 + H 6 5 4 2.101564601424 108.05681526 64.87821427 + H 7 6 5 2.098401323854 110.10656727 126.18894606 + H 7 6 5 2.097731763365 111.28602198 242.21014142 + H 8 7 6 2.098059538550 107.55610602 292.99155263 + H 9 8 7 2.107496063864 109.78016772 152.50178235 + H 9 8 7 2.104276968419 109.52911447 38.05070875 + H 10 1 2 2.085671758803 119.26920504 178.12802694 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5566 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 13994 + la=0 lb=0: 1864 shell pairs + la=1 lb=0: 2097 shell pairs + la=1 lb=1: 623 shell pairs + la=2 lb=0: 588 shell pairs + la=2 lb=1: 340 shell pairs + la=2 lb=2: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.74 + MB left = 4085.26 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 557.700078888479 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.513e-04 +Time for diagonalization ... 0.005 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.009 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110261 +Total number of batches ... 1735 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4241 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.3 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.7 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 -389.8545078176529159 0.00e+00 1.33e-03 1.21e-02 3.71e-02 0.700 0.3 + 2 -389.8579909192180821 -3.48e-03 1.21e-03 1.11e-02 2.87e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8606659105895460 -2.67e-03 9.43e-04 8.45e-03 2.09e-02 0.700 0.2 + 4 -389.8625626278931122 -1.90e-03 2.32e-03 2.04e-02 1.48e-02 0.000 0.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8669995299992479 -4.44e-03 8.32e-05 5.51e-04 2.30e-04 0.3 + *** Restarting incremental Fock matrix formation *** + 6 -389.8670012868283266 -1.76e-06 6.23e-05 3.80e-04 8.01e-05 0.3 + 7 -389.8670016463213415 -3.59e-07 1.65e-05 1.31e-04 1.64e-05 0.2 + 8 -389.8670016281038215 1.82e-08 1.13e-05 6.96e-05 2.00e-05 0.2 + 9 -389.8670016728564178 -4.48e-08 1.51e-06 1.10e-05 1.09e-06 0.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86700166576475 Eh -10608.82046 eV + +Components: +Nuclear Repulsion : 557.70007888847886 Eh 15175.79067 eV +Electronic Energy : -947.56708055424360 Eh -25784.61113 eV +One Electron Energy: -1631.13754453944421 Eh -44385.50910 eV +Two Electron Energy: 683.57046398520060 Eh 18600.89798 eV + +Virial components: +Potential Energy : -774.83327143121960 Eh -21084.28522 eV +Kinetic Energy : 384.96626976545485 Eh 10475.46476 eV +Virial Ratio : 2.01273028908038 + +DFT components: +N(Alpha) : 37.999941911373 electrons +N(Beta) : 37.999941911373 electrons +N(Total) : 75.999883822745 electrons +E(X) : -57.067599536288 Eh +E(C) : -2.517368350427 Eh +E(XC) : -59.584967886715 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.4753e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1019e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.5119e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3035e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.0941e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.9981e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 3.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028404198 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.895405864160 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000561619 0.000237102 -0.000217145 + 2 C : -0.000284895 0.000490074 -0.000259738 + 3 C : -0.000005799 0.000325636 0.000175117 + 4 C : 0.000374402 0.000465914 0.000106988 + 5 C : 0.000560615 0.000059230 0.000078561 + 6 C : 0.000476567 -0.000279775 -0.000273274 + 7 C : 0.000210327 -0.000544670 -0.000202623 + 8 C : -0.000033127 -0.000240486 0.000258592 + 9 C : -0.000345492 -0.000364336 0.000336033 + 10 C : -0.000593151 -0.000117632 0.000047262 + 11 H : -0.000117085 0.000049554 -0.000064150 + 12 H : -0.000094520 0.000126028 -0.000119389 + 13 H : -0.000072409 0.000150399 -0.000058146 + 14 H : -0.000014051 0.000122104 0.000095974 + 15 H : 0.000097615 0.000131389 0.000068666 + 16 H : 0.000093340 0.000133631 -0.000005703 + 17 H : 0.000131612 0.000027790 -0.000001258 + 18 H : 0.000145128 0.000011829 0.000035618 + 19 H : 0.000103744 -0.000078100 -0.000058395 + 20 H : 0.000129250 -0.000065304 -0.000106720 + 21 H : 0.000045291 -0.000146908 -0.000104982 + 22 H : 0.000049723 -0.000176442 -0.000041499 + 23 H : 0.000013191 -0.000083669 0.000119133 + 24 H : -0.000090991 -0.000079133 0.000124526 + 25 H : -0.000083102 -0.000118277 0.000064978 + 26 H : -0.000134562 -0.000035947 0.000001573 + +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 ... 0.0019209057 +RMS gradient ... 0.0002174997 +MAX gradient ... 0.0005931508 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001399358 -0.000042396 -0.002939459 + 2 C : 0.000292025 0.003899398 0.001489396 + 3 C : 0.001723926 -0.004166479 0.002938028 + 4 C : -0.000525732 0.003674665 -0.002675380 + 5 C : -0.000355524 0.000633326 -0.001237359 + 6 C : 0.001778268 -0.001253926 0.001585236 + 7 C : -0.001874660 -0.000340619 0.001113193 + 8 C : 0.002969543 0.001365207 -0.000348575 + 9 C : -0.000867299 -0.000774588 -0.000435048 + 10 C : 0.000743339 -0.000691129 0.001170310 + 11 H : -0.000244459 -0.000039304 0.000885760 + 12 H : 0.000021898 -0.001143401 -0.000059252 + 13 H : -0.000241822 -0.000449250 -0.000349603 + 14 H : -0.000630199 0.000886654 -0.000666174 + 15 H : -0.000386051 -0.001097842 0.000411295 + 16 H : -0.000086314 -0.000699208 -0.000194010 + 17 H : 0.000540459 -0.001016722 0.000958938 + 18 H : -0.000811097 0.000303893 -0.000113055 + 19 H : 0.000714728 0.001200461 -0.000844776 + 20 H : 0.000058810 0.000058120 0.000008716 + 21 H : 0.000463100 -0.000326136 -0.000125108 + 22 H : -0.001245627 0.000005178 -0.000595668 + 23 H : -0.000861399 -0.000566975 -0.000054714 + 24 H : 0.000089508 0.000172812 -0.000006659 + 25 H : 0.000107707 -0.000060114 -0.000288172 + 26 H : 0.000026231 0.000468375 0.000372140 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0002993063 0.0006543069 0.0004598392 + +Norm of the Cartesian gradient ... 0.0110742818 +RMS gradient ... 0.0012539155 +MAX gradient ... 0.0041664786 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.528 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.080 sec ( 5.2%) +RI-J Coulomb gradient .... 0.278 sec ( 18.2%) +XC gradient .... 1.122 sec ( 73.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.895405864 Eh +Current gradient norm .... 0.011074282 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.888916579 +Lowest eigenvalues of augmented Hessian: + -0.000602562 0.000616432 0.002757066 0.010409349 0.018344169 +Length of the computed step .... 0.515311705 +The final length of the internal step .... 0.515311705 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0430925296 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0949648516 RMS(Int)= 0.5217387743 + Iter 5: RMS(Cart)= 0.0000004032 RMS(Int)= 0.0000002649 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000381285 +Previously predicted energy change .... -0.000380076 +Actually observed energy change .... -0.000407686 +Ratio of predicted to observed change .... 1.072643519 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0004076858 0.0000050000 NO + RMS gradient 0.0005565805 0.0001000000 NO + MAX gradient 0.0018815449 0.0003000000 NO + RMS step 0.0430925296 0.0020000000 NO + MAX step 0.1381576072 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0041 Max(Angles) 0.72 + Max(Dihed) 7.92 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) 1.5060 0.001134 0.0006 1.5066 + 2. B(C 2,C 1) 1.5443 0.001157 0.0015 1.5458 + 3. B(C 3,C 2) 1.5601 -0.000129 0.0003 1.5604 + 4. B(C 4,C 3) 1.5357 0.000539 0.0010 1.5367 + 5. B(C 5,C 4) 1.5342 -0.000426 -0.0018 1.5324 + 6. B(C 6,C 5) 1.5585 0.001882 -0.0024 1.5560 + 7. B(C 7,C 2) 1.5454 -0.000202 -0.0041 1.5413 + 8. B(C 7,C 6) 1.5396 -0.000486 0.0017 1.5413 + 9. B(C 8,C 7) 1.5427 0.000532 -0.0005 1.5421 + 10. B(C 9,C 8) 1.5036 -0.000430 -0.0003 1.5033 + 11. B(C 9,C 0) 1.3489 0.000707 0.0008 1.3497 + 12. B(H 10,C 0) 1.1028 -0.000288 0.0001 1.1029 + 13. B(H 11,C 1) 1.1177 0.000330 -0.0004 1.1173 + 14. B(H 12,C 1) 1.1112 -0.000418 0.0001 1.1113 + 15. B(H 13,C 2) 1.1122 0.000058 -0.0001 1.1121 + 16. B(H 14,C 3) 1.1086 -0.000489 0.0005 1.1091 + 17. B(H 15,C 3) 1.1113 -0.000209 -0.0005 1.1108 + 18. B(H 16,C 4) 1.1100 -0.000091 0.0002 1.1102 + 19. B(H 17,C 4) 1.1113 -0.000305 0.0004 1.1117 + 20. B(H 18,C 5) 1.1090 -0.000352 -0.0000 1.1090 + 21. B(H 19,C 5) 1.1121 0.000012 0.0006 1.1127 + 22. B(H 20,C 6) 1.1104 -0.000201 0.0003 1.1108 + 23. B(H 21,C 6) 1.1101 -0.000168 0.0005 1.1105 + 24. B(H 22,C 7) 1.1102 -0.000382 0.0000 1.1103 + 25. B(H 23,C 8) 1.1152 -0.000010 0.0001 1.1153 + 26. B(H 24,C 8) 1.1135 0.000096 -0.0001 1.1134 + 27. B(H 25,C 9) 1.1037 -0.000187 0.0003 1.1040 + 28. A(C 1,C 0,H 10) 118.26 0.000972 0.16 118.42 + 29. A(C 9,C 0,H 10) 119.42 0.000004 -0.27 119.14 + 30. A(C 1,C 0,C 9) 122.31 -0.000988 0.06 122.37 + 31. A(H 11,C 1,H 12) 104.79 0.000198 0.30 105.09 + 32. A(C 2,C 1,H 12) 109.88 0.000674 -0.30 109.58 + 33. A(C 2,C 1,H 11) 109.26 -0.000365 0.03 109.29 + 34. A(C 0,C 1,H 11) 108.93 -0.000327 0.49 109.42 + 35. A(C 0,C 1,C 2) 113.28 0.000200 -0.19 113.09 + 36. A(C 0,C 1,H 12) 110.35 -0.000394 -0.29 110.06 + 37. A(C 7,C 2,H 13) 107.49 0.000642 0.10 107.59 + 38. A(C 1,C 2,H 13) 106.18 -0.000847 -0.16 106.02 + 39. A(C 3,C 2,H 13) 109.19 0.000050 -0.15 109.04 + 40. A(C 1,C 2,C 7) 110.69 0.000426 -0.00 110.68 + 41. A(C 1,C 2,C 3) 111.04 -0.000828 0.15 111.19 + 42. A(C 3,C 2,C 7) 112.01 0.000527 0.02 112.03 + 43. A(H 14,C 3,H 15) 106.64 0.000838 -0.06 106.58 + 44. A(C 4,C 3,H 15) 108.77 -0.000117 0.24 109.01 + 45. A(C 2,C 3,H 14) 110.16 -0.000402 0.09 110.25 + 46. A(C 2,C 3,C 4) 112.18 -0.000840 -0.11 112.06 + 47. A(C 4,C 3,H 14) 109.52 -0.000139 -0.13 109.40 + 48. A(C 2,C 3,H 15) 109.41 0.000752 -0.03 109.38 + 49. A(C 5,C 4,H 16) 110.43 -0.000612 0.35 110.77 + 50. A(C 3,C 4,H 16) 110.97 0.000538 0.09 111.05 + 51. A(C 3,C 4,C 5) 111.32 0.000950 -0.42 110.90 + 52. A(H 16,C 4,H 17) 105.28 0.000090 -0.19 105.08 + 53. A(C 5,C 4,H 17) 109.48 -0.000335 0.01 109.48 + 54. A(C 3,C 4,H 17) 109.19 -0.000704 0.16 109.34 + 55. A(C 4,C 5,C 6) 112.12 -0.000196 -0.65 111.48 + 56. A(H 18,C 5,H 19) 105.26 -0.000131 -0.13 105.13 + 57. A(C 6,C 5,H 19) 109.61 -0.000095 0.10 109.71 + 58. A(C 4,C 5,H 19) 108.06 -0.000352 -0.09 107.96 + 59. A(C 6,C 5,H 18) 111.54 0.000746 0.16 111.71 + 60. A(C 4,C 5,H 18) 109.96 -0.000003 0.59 110.55 + 61. A(H 20,C 6,H 21) 105.01 -0.000845 -0.05 104.96 + 62. A(C 5,C 6,H 21) 111.29 0.000822 0.25 111.53 + 63. A(C 7,C 6,H 20) 109.25 0.000875 0.19 109.44 + 64. A(C 5,C 6,H 20) 110.11 -0.000209 0.16 110.27 + 65. A(C 7,C 6,H 21) 108.66 0.000064 -0.56 108.10 + 66. A(C 5,C 6,C 7) 112.25 -0.000698 -0.01 112.24 + 67. A(C 8,C 7,H 22) 106.46 -0.001279 0.34 106.80 + 68. A(C 6,C 7,H 22) 107.56 0.000302 0.16 107.71 + 69. A(C 2,C 7,H 22) 108.12 0.000950 -0.33 107.79 + 70. A(C 6,C 7,C 8) 112.43 -0.000391 -0.72 111.71 + 71. A(C 2,C 7,C 8) 111.17 -0.000510 -0.01 111.16 + 72. A(C 2,C 7,C 6) 110.85 0.000925 0.55 111.40 + 73. A(H 23,C 8,H 24) 104.71 0.000377 -0.07 104.65 + 74. A(C 7,C 8,C 9) 114.12 0.000549 -0.49 113.63 + 75. A(C 9,C 8,H 24) 109.75 -0.000167 -0.03 109.72 + 76. A(C 7,C 8,H 24) 109.53 -0.000199 0.02 109.55 + 77. A(C 9,C 8,H 23) 108.52 -0.000275 0.26 108.78 + 78. A(C 7,C 8,H 23) 109.78 -0.000301 0.35 110.13 + 79. A(C 0,C 9,C 8) 123.62 0.000587 0.15 123.77 + 80. A(C 8,C 9,H 25) 117.10 -0.000182 -0.11 116.99 + 81. A(C 0,C 9,H 25) 119.27 -0.000409 -0.02 119.25 + 82. D(C 2,C 1,C 0,H 10) 161.19 -0.000151 1.54 162.73 + 83. D(H 11,C 1,C 0,H 10) -77.00 -0.000718 1.81 -75.19 + 84. D(H 11,C 1,C 0,C 9) 104.13 0.000015 2.26 106.39 + 85. D(C 2,C 1,C 0,C 9) -17.68 0.000582 1.99 -15.69 + 86. D(H 12,C 1,C 0,C 9) -141.35 -0.000147 2.75 -138.61 + 87. D(C 7,C 2,C 1,H 12) 169.94 -0.000002 -1.96 167.98 + 88. D(C 3,C 2,C 1,C 0) 171.07 0.000246 -1.05 170.02 + 89. D(C 3,C 2,C 1,H 11) 49.45 0.000793 -1.59 47.86 + 90. D(C 7,C 2,C 1,H 11) -75.62 0.000401 -1.74 -77.35 + 91. D(C 3,C 2,C 1,H 12) -65.00 0.000389 -1.81 -66.81 + 92. D(C 7,C 2,C 1,C 0) 46.01 -0.000145 -1.20 44.81 + 93. D(H 14,C 3,C 2,C 1) 117.95 -0.000395 4.77 122.71 + 94. D(C 4,C 3,C 2,C 7) 4.54 -0.001116 4.71 9.25 + 95. D(C 4,C 3,C 2,C 1) -119.77 -0.001441 4.59 -115.18 + 96. D(C 4,C 3,C 2,H 13) 123.49 0.000044 4.79 128.27 + 97. D(H 14,C 3,C 2,H 13) 1.20 0.001091 4.97 6.17 + 98. D(H 14,C 3,C 2,C 7) -117.74 -0.000069 4.89 -112.85 + 99. D(H 16,C 4,C 3,H 14) -62.94 -0.000230 -2.86 -65.80 + 100. D(C 5,C 4,C 3,H 15) -70.16 0.000351 -3.10 -73.26 + 101. D(H 16,C 4,C 3,C 2) 174.42 0.000955 -2.80 171.62 + 102. D(C 5,C 4,C 3,H 14) 173.64 -0.000509 -3.10 170.55 + 103. D(C 5,C 4,C 3,C 2) 51.00 0.000676 -3.03 47.97 + 104. D(H 16,C 4,C 3,H 15) 53.25 0.000630 -2.87 50.39 + 105. D(H 18,C 5,C 4,H 17) -59.92 -0.000905 -3.90 -63.81 + 106. D(H 18,C 5,C 4,H 16) 55.55 -0.001338 -3.93 51.62 + 107. D(H 18,C 5,C 4,C 3) 179.27 -0.000413 -3.85 175.42 + 108. D(C 6,C 5,C 4,H 17) 64.79 -0.000079 -3.70 61.09 + 109. D(C 6,C 5,C 4,H 16) -179.75 -0.000513 -3.73 -183.48 + 110. D(C 6,C 5,C 4,C 3) -56.02 0.000413 -3.66 -59.68 + 111. D(C 7,C 6,C 5,H 18) 128.07 -0.000514 7.56 135.63 + 112. D(C 7,C 6,C 5,C 4) 4.24 -0.000926 7.10 11.35 + 113. D(H 20,C 6,C 5,H 19) 6.19 0.000201 7.91 14.10 + 114. D(H 20,C 6,C 5,H 18) -109.99 -0.000022 7.92 -102.07 + 115. D(H 20,C 6,C 5,C 4) 126.19 -0.000433 7.46 133.65 + 116. D(C 7,C 6,C 5,H 19) -115.76 -0.000292 7.56 -108.20 + 117. D(C 8,C 7,C 6,H 20) 53.68 0.000055 -5.92 47.77 + 118. D(C 8,C 7,C 6,C 5) 176.12 -0.000062 -5.58 170.54 + 119. D(C 2,C 7,C 6,H 21) 174.51 0.000814 -5.53 168.98 + 120. D(C 2,C 7,C 6,H 20) -71.44 0.000309 -5.78 -77.21 + 121. D(C 2,C 7,C 6,C 5) 51.00 0.000192 -5.44 45.56 + 122. D(C 8,C 7,C 2,H 13) 58.33 -0.000048 -0.68 57.65 + 123. D(C 8,C 7,C 2,C 3) 178.27 0.000744 -0.76 177.51 + 124. D(C 8,C 7,C 2,C 1) -57.23 0.000371 -0.53 -57.75 + 125. D(C 6,C 7,C 2,H 13) -175.85 -0.000246 -1.21 -177.06 + 126. D(C 6,C 7,C 2,C 3) -55.91 0.000547 -1.29 -57.19 + 127. D(C 8,C 7,C 6,H 21) -60.37 0.000560 -5.67 -66.04 + 128. D(C 6,C 7,C 2,C 1) 68.60 0.000173 -1.06 67.54 + 129. D(H 23,C 8,C 7,H 22) 34.97 0.000168 0.73 35.70 + 130. D(H 23,C 8,C 7,C 6) 152.50 -0.000473 0.74 153.24 + 131. D(H 23,C 8,C 7,C 2) -82.55 0.000059 0.92 -81.64 + 132. D(C 9,C 8,C 7,H 22) 157.04 -0.000030 0.98 158.02 + 133. D(C 9,C 8,C 7,C 6) -85.43 -0.000671 0.99 -84.44 + 134. D(C 9,C 8,C 7,C 2) 39.51 -0.000140 1.17 40.68 + 135. D(H 25,C 9,C 8,H 23) -66.78 0.000142 -1.05 -67.83 + 136. D(H 25,C 9,C 8,C 7) 170.46 0.000360 -1.36 169.10 + 137. D(C 0,C 9,C 8,H 24) -134.27 0.000100 -0.14 -134.41 + 138. D(C 0,C 9,C 8,H 23) 111.85 -0.000110 -0.18 111.67 + 139. D(C 0,C 9,C 8,C 7) -10.91 0.000108 -0.49 -11.40 + 140. D(H 25,C 9,C 0,H 10) -0.73 0.000109 0.26 -0.47 + 141. D(H 25,C 9,C 0,C 1) 178.13 -0.000622 -0.17 177.96 + 142. D(C 8,C 9,C 0,H 10) -179.33 0.000362 -0.63 -179.96 + 143. D(C 8,C 9,C 0,C 1) -0.47 -0.000369 -1.06 -1.53 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.505 %) +Internal coordinates : 0.000 s ( 0.568 %) +B/P matrices and projection : 0.002 s (44.718 %) +Hessian update/contruction : 0.000 s ( 9.301 %) +Making the step : 0.001 s (29.630 %) +Converting the step to Cartesian: 0.000 s ( 3.998 %) +Storing new data : 0.000 s ( 0.673 %) +Checking convergence : 0.000 s ( 0.884 %) +Final printing : 0.000 s ( 9.680 %) +Total time : 0.005 s + +Time for energy+gradient : 7.634 s +Time for complete geometry iter : 8.265 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 22 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.353375 0.651744 -0.630609 + C -0.999312 1.311658 -0.658218 + C -0.092788 0.892845 0.522283 + C 1.367348 1.401343 0.315547 + C 2.366157 0.245741 0.152231 + C 1.857725 -0.783978 -0.863065 + C 0.493485 -1.396291 -0.431329 + C -0.149634 -0.632455 0.742647 + C -1.594431 -1.103701 1.004654 + C -2.616393 -0.428123 0.134254 + H -3.162204 1.087534 -1.240760 + H -0.486924 1.067958 -1.620744 + H -1.115484 2.416822 -0.663683 + H -0.522106 1.378422 1.425968 + H 1.675775 2.036461 1.170930 + H 1.408665 2.045616 -0.588369 + H 3.367816 0.624190 -0.140997 + H 2.519940 -0.248674 1.136003 + H 2.622392 -1.568935 -1.033366 + H 1.744770 -0.271011 -1.843971 + H -0.211095 -1.411126 -1.289883 + H 0.603543 -2.459748 -0.130924 + H 0.434610 -0.864759 1.657767 + H -1.865119 -0.935209 2.073409 + H -1.656441 -2.207147 0.869353 + H -3.636922 -0.849177 0.140363 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.447234 1.231617 -1.191678 + 1 C 6.0000 0 12.011 -1.888426 2.478674 -1.243851 + 2 C 6.0000 0 12.011 -0.175345 1.687233 0.986971 + 3 C 6.0000 0 12.011 2.583912 2.648154 0.596297 + 4 C 6.0000 0 12.011 4.471388 0.464384 0.287674 + 5 C 6.0000 0 12.011 3.510591 -1.481503 -1.630957 + 6 C 6.0000 0 12.011 0.932552 -2.638607 -0.815093 + 7 C 6.0000 0 12.011 -0.282767 -1.195167 1.403399 + 8 C 6.0000 0 12.011 -3.013038 -2.085693 1.898521 + 9 C 6.0000 0 12.011 -4.944266 -0.809035 0.253703 + 10 H 1.0000 0 1.008 -5.975699 2.055142 -2.344697 + 11 H 1.0000 0 1.008 -0.920153 2.018147 -3.062763 + 12 H 1.0000 0 1.008 -2.107960 4.567132 -1.254178 + 13 H 1.0000 0 1.008 -0.986637 2.604841 2.694690 + 14 H 1.0000 0 1.008 3.166755 3.848353 2.212737 + 15 H 1.0000 0 1.008 2.661991 3.865655 -1.111857 + 16 H 1.0000 0 1.008 6.364250 1.179548 -0.266447 + 17 H 1.0000 0 1.008 4.761996 -0.469926 2.146734 + 18 H 1.0000 0 1.008 4.955602 -2.964858 -1.952779 + 19 H 1.0000 0 1.008 3.297138 -0.512136 -3.484601 + 20 H 1.0000 0 1.008 -0.398911 -2.666641 -2.437525 + 21 H 1.0000 0 1.008 1.140531 -4.648249 -0.247410 + 22 H 1.0000 0 1.008 0.821293 -1.634157 3.132726 + 23 H 1.0000 0 1.008 -3.524563 -1.767288 3.918175 + 24 H 1.0000 0 1.008 -3.130220 -4.170903 1.642838 + 25 H 1.0000 0 1.008 -6.872787 -1.604712 0.265248 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.506563922731 0.00000000 0.00000000 + C 2 1 0 1.546211350579 113.22257145 0.00000000 + C 3 2 1 1.559905851247 111.05771295 170.09656500 + C 4 3 2 1.536133589862 112.17802325 244.78366817 + C 5 4 3 1.532856911050 111.10672011 48.03986870 + C 6 5 4 1.556429551776 111.79455701 300.30943406 + C 7 6 5 1.541189217673 112.46244816 11.47517913 + C 8 7 6 1.542128237289 111.64892738 170.67326563 + C 1 2 3 1.349186715113 122.42462748 344.29322609 + H 1 2 3 1.102906427292 118.41877527 162.70788551 + H 2 1 3 1.117313599415 109.41554933 122.12080530 + H 2 1 3 1.111266940783 109.98366540 237.09494524 + H 3 2 1 1.112091038498 106.00981091 288.43607434 + H 4 3 2 1.109136006016 110.16635015 122.66990701 + H 4 3 2 1.110792518445 109.37427572 5.85494749 + H 5 4 3 1.110192351155 110.99488865 171.66694466 + H 5 4 3 1.111711848166 109.29466282 287.13495981 + H 6 5 4 1.108997858645 110.39499165 175.41351712 + H 6 5 4 1.112686098868 107.93191613 61.02563133 + H 7 6 5 1.110751035834 110.29456473 133.78064223 + H 7 6 5 1.110538914241 111.40136019 249.99371549 + H 8 7 6 1.110293241951 107.73153195 287.63412654 + H 9 8 7 1.115302131504 110.12254953 153.22792085 + H 9 8 7 1.113438352042 109.53427615 38.67730127 + H 10 1 2 1.103994990976 119.24884408 177.93553745 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.846993217207 0.00000000 0.00000000 + C 2 1 0 2.921915997755 113.22257145 0.00000000 + C 3 2 1 2.947794853557 111.05771295 170.09656500 + C 4 3 2 2.902871789956 112.17802325 244.78366817 + C 5 4 3 2.896679764374 111.10672011 48.03986870 + C 6 5 4 2.941225599598 111.79455701 300.30943406 + C 7 6 5 2.912425541955 112.46244816 11.47517913 + C 8 7 6 2.914200031863 111.64892738 170.67326563 + C 1 2 3 2.549593395089 122.42462748 344.29322609 + H 1 2 3 2.084191098923 118.41877527 162.70788551 + H 2 1 3 2.111416708601 109.41554933 122.12080530 + H 2 1 3 2.099990179761 109.98366540 237.09494524 + H 3 2 1 2.101547498750 106.00981091 288.43607434 + H 4 3 2 2.095963296642 110.16635015 122.66990701 + H 4 3 2 2.099093651469 109.37427572 5.85494749 + H 5 4 3 2.097959499657 110.99488865 171.66694466 + H 5 4 3 2.100830932869 109.29466282 287.13495981 + H 6 5 4 2.095702235943 110.39499165 175.41351712 + H 6 5 4 2.102671999882 107.93191613 61.02563133 + H 7 6 5 2.099015260695 110.29456473 133.78064223 + H 7 6 5 2.098614408979 111.40136019 249.99371549 + H 8 7 6 2.098150155631 107.73153195 287.63412654 + H 9 8 7 2.107615585121 110.12254953 153.22792085 + H 9 8 7 2.104093552365 109.53427615 38.67730127 + H 10 1 2 2.086248186165 119.24884408 177.93553745 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5573 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 14021 + la=0 lb=0: 1865 shell pairs + la=1 lb=0: 2102 shell pairs + la=1 lb=1: 622 shell pairs + la=2 lb=0: 590 shell pairs + la=2 lb=1: 340 shell pairs + la=2 lb=2: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.76 + MB left = 4085.24 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 558.509124342776 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.411e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110265 +Total number of batches ... 1734 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4241 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.4 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: 13.8 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 -389.8589699248300349 0.00e+00 1.07e-03 8.77e-03 3.07e-02 0.700 0.3 + 2 -389.8613305044633535 -2.36e-03 9.67e-04 8.03e-03 2.38e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8631445346111377 -1.81e-03 7.51e-04 6.09e-03 1.72e-02 0.700 0.2 + 4 -389.8644314109478728 -1.29e-03 1.85e-03 1.47e-02 1.22e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8674426811224976 -3.01e-03 6.95e-05 3.94e-04 1.84e-04 0.3 + *** Restarting incremental Fock matrix formation *** + 6 -389.8674440561056826 -1.37e-06 5.57e-05 2.70e-04 9.01e-05 0.3 + 7 -389.8674443717860640 -3.16e-07 1.25e-05 9.52e-05 1.33e-05 0.2 + 8 -389.8674443600316408 1.18e-08 8.21e-06 5.41e-05 1.83e-05 0.2 + 9 -389.8674443883534195 -2.83e-08 1.77e-06 1.64e-05 4.73e-06 0.2 + 10 -389.8674443837373929 4.62e-09 1.11e-06 1.24e-05 1.21e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86744438999960 Eh -10608.83250 eV + +Components: +Nuclear Repulsion : 558.50912434277598 Eh 15197.80591 eV +Electronic Energy : -948.37656873277558 Eh -25806.63842 eV +One Electron Energy: -1632.75590538980623 Eh -44429.54694 eV +Two Electron Energy: 684.37933665703065 Eh 18622.90852 eV + +Virial components: +Potential Energy : -774.83308231798082 Eh -21084.28007 eV +Kinetic Energy : 384.96563792798128 Eh 10475.44757 eV +Virial Ratio : 2.01273310129289 + +DFT components: +N(Alpha) : 38.000015378549 electrons +N(Beta) : 38.000015378549 electrons +N(Total) : 76.000030757098 electrons +E(X) : -57.067630522970 Eh +E(C) : -2.517557684225 Eh +E(XC) : -59.585188207195 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.6160e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2419e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.1081e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8384e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2114e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7677e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 3 sec +Finished LeanSCF after 3.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 15.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028499948 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.895944337742 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000565706 0.000235720 -0.000234396 + 2 C : -0.000284223 0.000496604 -0.000262130 + 3 C : -0.000004654 0.000327629 0.000181248 + 4 C : 0.000378539 0.000464324 0.000121825 + 5 C : 0.000566733 0.000055689 0.000067266 + 6 C : 0.000476397 -0.000274645 -0.000294613 + 7 C : 0.000210730 -0.000556497 -0.000181240 + 8 C : -0.000035127 -0.000239201 0.000269595 + 9 C : -0.000350458 -0.000358488 0.000340349 + 10 C : -0.000596441 -0.000118197 0.000036616 + 11 H : -0.000116910 0.000048434 -0.000069336 + 12 H : -0.000090158 0.000125821 -0.000119925 + 13 H : -0.000073296 0.000151949 -0.000059244 + 14 H : -0.000014500 0.000122742 0.000096724 + 15 H : 0.000098738 0.000128922 0.000073485 + 16 H : 0.000092820 0.000133643 -0.000000715 + 17 H : 0.000133214 0.000027164 -0.000004062 + 18 H : 0.000145067 0.000010046 0.000031713 + 19 H : 0.000102531 -0.000077450 -0.000065451 + 20 H : 0.000132360 -0.000064456 -0.000112065 + 21 H : 0.000042818 -0.000151910 -0.000096468 + 22 H : 0.000051961 -0.000176887 -0.000033928 + 23 H : 0.000012300 -0.000082584 0.000124470 + 24 H : -0.000093012 -0.000076119 0.000124922 + 25 H : -0.000083622 -0.000116127 0.000066644 + 26 H : -0.000136101 -0.000036125 -0.000001285 + +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 ... 0.0019367985 +RMS gradient ... 0.0002192992 +MAX gradient ... 0.0005964410 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.001325411 0.000163521 -0.003366234 + 2 C : 0.000136409 0.004417530 0.000557904 + 3 C : 0.002204053 -0.005639597 0.003978040 + 4 C : -0.000388404 0.003755332 -0.003358768 + 5 C : -0.001035798 0.000837642 -0.001332296 + 6 C : 0.001955024 -0.000943216 0.001572506 + 7 C : -0.001980322 -0.000699888 0.001199212 + 8 C : 0.002922425 0.002106303 -0.000954703 + 9 C : -0.001240632 -0.000969015 -0.001152500 + 10 C : 0.001358389 -0.000055465 0.001815643 + 11 H : -0.000539189 -0.000408053 0.000910388 + 12 H : 0.000650512 -0.001166584 0.000139320 + 13 H : -0.000511482 -0.000541412 0.000354060 + 14 H : -0.000618205 0.001003009 -0.000774328 + 15 H : -0.000246179 -0.000955554 0.000409849 + 16 H : -0.000035246 -0.000847979 -0.000070084 + 17 H : 0.000768246 -0.001185669 0.001099708 + 18 H : -0.000590975 0.000508231 0.000064567 + 19 H : 0.000711272 0.001394215 -0.001053281 + 20 H : 0.000249741 0.000104712 -0.000162094 + 21 H : 0.000035555 -0.000482387 0.000083404 + 22 H : -0.001616350 -0.000128362 -0.000104845 + 23 H : -0.000901893 -0.000317875 -0.000066043 + 24 H : -0.000059687 -0.000096633 0.000018173 + 25 H : 0.000133298 -0.000028478 -0.000180750 + 26 H : -0.000035150 0.000175670 0.000373151 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002834518 0.0002143567 -0.0003406879 + +Norm of the Cartesian gradient ... 0.0130207950 +RMS gradient ... 0.0014743147 +MAX gradient ... 0.0056395968 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.497 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.077 sec ( 5.1%) +RI-J Coulomb gradient .... 0.287 sec ( 19.2%) +XC gradient .... 1.092 sec ( 72.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.895944338 Eh +Current gradient norm .... 0.013020795 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.870688774 +Lowest eigenvalues of augmented Hessian: + -0.000980513 0.000585375 0.002828338 0.008310475 0.017884285 +Length of the computed step .... 0.564879664 +The final length of the internal step .... 0.564879664 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0472376106 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1103563473 RMS(Int)= 0.5258978780 + Iter 5: RMS(Cart)= 0.0000004910 RMS(Int)= 0.0000003190 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000646692 +Previously predicted energy change .... -0.000381285 +Actually observed energy change .... -0.000538474 +Ratio of predicted to observed change .... 1.412259016 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005384736 0.0000050000 NO + RMS gradient 0.0006666309 0.0001000000 NO + MAX gradient 0.0025192954 0.0003000000 NO + RMS step 0.0472376106 0.0020000000 NO + MAX step 0.1383123596 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0069 Max(Angles) 0.70 + Max(Dihed) 7.92 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) 1.5066 0.001398 -0.0013 1.5052 + 2. B(C 2,C 1) 1.5462 0.001303 0.0005 1.5468 + 3. B(C 3,C 2) 1.5599 0.000040 -0.0013 1.5586 + 4. B(C 4,C 3) 1.5361 0.000237 0.0005 1.5367 + 5. B(C 5,C 4) 1.5329 -0.000296 -0.0003 1.5325 + 6. B(C 6,C 5) 1.5564 0.002519 -0.0069 1.5495 + 7. B(C 7,C 2) 1.5422 -0.001025 -0.0019 1.5403 + 8. B(C 7,C 6) 1.5412 -0.001122 0.0034 1.5446 + 9. B(C 8,C 7) 1.5421 0.000482 -0.0018 1.5403 + 10. B(C 9,C 8) 1.5028 -0.000913 -0.0001 1.5027 + 11. B(C 9,C 0) 1.3492 0.000813 -0.0004 1.3488 + 12. B(H 10,C 0) 1.1029 -0.000269 0.0004 1.1033 + 13. B(H 11,C 1) 1.1173 0.000431 -0.0012 1.1161 + 14. B(H 12,C 1) 1.1113 -0.000487 0.0009 1.1122 + 15. B(H 13,C 2) 1.1121 0.000049 -0.0001 1.1120 + 16. B(H 14,C 3) 1.1091 -0.000296 0.0010 1.1102 + 17. B(H 15,C 3) 1.1108 -0.000439 0.0003 1.1111 + 18. B(H 16,C 4) 1.1102 -0.000002 0.0002 1.1104 + 19. B(H 17,C 4) 1.1117 -0.000250 0.0007 1.1124 + 20. B(H 18,C 5) 1.1090 -0.000336 0.0005 1.1095 + 21. B(H 19,C 5) 1.1127 0.000167 0.0002 1.1129 + 22. B(H 20,C 6) 1.1108 -0.000080 0.0006 1.1113 + 23. B(H 21,C 6) 1.1105 -0.000067 0.0006 1.1112 + 24. B(H 22,C 7) 1.1103 -0.000463 0.0008 1.1111 + 25. B(H 23,C 8) 1.1153 0.000013 0.0001 1.1154 + 26. B(H 24,C 8) 1.1134 0.000047 -0.0001 1.1134 + 27. B(H 25,C 9) 1.1040 -0.000031 0.0003 1.1043 + 28. A(C 1,C 0,H 10) 118.42 0.001602 -0.08 118.34 + 29. A(C 9,C 0,H 10) 119.14 -0.000328 -0.26 118.88 + 30. A(C 1,C 0,C 9) 122.42 -0.001288 0.34 122.76 + 31. A(H 11,C 1,H 12) 105.11 0.000577 0.08 105.19 + 32. A(C 2,C 1,H 12) 109.54 0.000471 -0.64 108.90 + 33. A(C 2,C 1,H 11) 109.25 -0.000862 0.25 109.51 + 34. A(C 0,C 1,H 11) 109.42 0.000141 0.69 110.11 + 35. A(C 0,C 1,C 2) 113.22 0.000065 0.00 113.22 + 36. A(C 0,C 1,H 12) 109.98 -0.000360 -0.38 109.60 + 37. A(C 7,C 2,H 13) 107.55 0.000735 -0.26 107.29 + 38. A(C 1,C 2,H 13) 106.01 -0.000812 0.22 106.23 + 39. A(C 3,C 2,H 13) 109.07 0.000027 -0.18 108.89 + 40. A(C 1,C 2,C 7) 110.82 0.000586 0.08 110.90 + 41. A(C 1,C 2,C 3) 111.06 -0.001405 0.21 111.27 + 42. A(C 3,C 2,C 7) 112.08 0.000839 -0.08 112.00 + 43. A(H 14,C 3,H 15) 106.57 0.000868 -0.70 105.87 + 44. A(C 4,C 3,H 15) 109.00 -0.000180 0.18 109.18 + 45. A(C 2,C 3,H 14) 110.17 -0.000230 0.15 110.32 + 46. A(C 2,C 3,C 4) 112.18 -0.001020 0.68 112.86 + 47. A(C 4,C 3,H 14) 109.39 -0.000201 -0.03 109.36 + 48. A(C 2,C 3,H 15) 109.37 0.000862 -0.35 109.02 + 49. A(C 5,C 4,H 16) 110.69 -0.000628 0.17 110.86 + 50. A(C 3,C 4,H 16) 110.99 0.000579 -0.55 110.44 + 51. A(C 3,C 4,C 5) 111.11 0.000986 0.03 111.13 + 52. A(H 16,C 4,H 17) 105.10 -0.000222 -0.09 105.01 + 53. A(C 5,C 4,H 17) 109.47 0.000050 0.01 109.48 + 54. A(C 3,C 4,H 17) 109.29 -0.000852 0.43 109.72 + 55. A(C 4,C 5,C 6) 111.79 -0.000059 -0.19 111.61 + 56. A(H 18,C 5,H 19) 105.13 -0.000354 0.06 105.19 + 57. A(C 6,C 5,H 19) 109.69 0.000127 0.18 109.87 + 58. A(C 4,C 5,H 19) 107.93 -0.000489 0.18 108.11 + 59. A(C 6,C 5,H 18) 111.62 0.000821 -0.58 111.05 + 60. A(C 4,C 5,H 18) 110.39 -0.000105 0.36 110.75 + 61. A(H 20,C 6,H 21) 105.02 -0.000711 0.28 105.30 + 62. A(C 5,C 6,H 21) 111.40 0.001437 -0.41 110.99 + 63. A(C 7,C 6,H 20) 109.31 0.000687 0.03 109.34 + 64. A(C 5,C 6,H 20) 110.29 0.000208 0.33 110.62 + 65. A(C 7,C 6,H 21) 108.05 -0.000631 -0.56 107.49 + 66. A(C 5,C 6,C 7) 112.46 -0.000979 0.33 112.79 + 67. A(C 8,C 7,H 22) 106.80 -0.001202 0.64 107.44 + 68. A(C 6,C 7,H 22) 107.73 0.000407 0.12 107.85 + 69. A(C 2,C 7,H 22) 107.78 0.000697 -0.66 107.12 + 70. A(C 6,C 7,C 8) 111.65 -0.001063 -0.60 111.04 + 71. A(C 2,C 7,C 8) 111.16 -0.000253 -0.02 111.14 + 72. A(C 2,C 7,C 6) 111.47 0.001386 0.53 112.00 + 73. A(H 23,C 8,H 24) 104.63 0.000240 -0.21 104.43 + 74. A(C 7,C 8,C 9) 113.66 0.000272 -0.60 113.06 + 75. A(C 9,C 8,H 24) 109.71 -0.000020 -0.08 109.63 + 76. A(C 7,C 8,H 24) 109.53 -0.000152 0.02 109.55 + 77. A(C 9,C 8,H 23) 108.79 -0.000311 0.41 109.20 + 78. A(C 7,C 8,H 23) 110.12 -0.000032 0.50 110.62 + 79. A(C 0,C 9,C 8) 123.75 0.000996 0.00 123.75 + 80. A(C 8,C 9,H 25) 117.00 -0.000613 -0.05 116.95 + 81. A(C 0,C 9,H 25) 119.25 -0.000384 0.06 119.31 + 82. D(C 2,C 1,C 0,H 10) 162.71 0.000134 2.43 165.14 + 83. D(H 11,C 1,C 0,H 10) -75.17 -0.000828 3.25 -71.92 + 84. D(H 11,C 1,C 0,C 9) 106.41 -0.000212 2.71 109.12 + 85. D(C 2,C 1,C 0,C 9) -15.71 0.000750 1.89 -13.82 + 86. D(H 12,C 1,C 0,C 9) -138.61 0.000361 2.99 -135.62 + 87. D(C 7,C 2,C 1,H 12) 167.99 -0.000421 -2.18 165.81 + 88. D(C 3,C 2,C 1,C 0) 170.10 0.000139 -1.09 169.01 + 89. D(C 3,C 2,C 1,H 11) 47.89 0.000540 -2.16 45.72 + 90. D(C 7,C 2,C 1,H 11) -77.37 0.000051 -2.29 -79.67 + 91. D(C 3,C 2,C 1,H 12) -66.75 0.000068 -2.05 -68.80 + 92. D(C 7,C 2,C 1,C 0) 44.84 -0.000350 -1.22 43.62 + 93. D(H 14,C 3,C 2,C 1) 122.67 -0.000538 5.62 128.29 + 94. D(C 4,C 3,C 2,C 7) 9.33 -0.001331 6.34 15.68 + 95. D(C 4,C 3,C 2,C 1) -115.22 -0.001662 6.14 -109.07 + 96. D(C 4,C 3,C 2,H 13) 128.31 0.000122 5.89 134.20 + 97. D(H 14,C 3,C 2,H 13) 6.20 0.001246 5.37 11.56 + 98. D(H 14,C 3,C 2,C 7) -112.78 -0.000207 5.82 -106.96 + 99. D(H 16,C 4,C 3,H 14) -65.78 -0.000172 -4.39 -70.16 + 100. D(C 5,C 4,C 3,H 15) -73.24 0.000342 -4.98 -78.23 + 101. D(H 16,C 4,C 3,C 2) 171.67 0.000955 -5.00 166.66 + 102. D(C 5,C 4,C 3,H 14) 170.60 -0.000485 -4.22 166.37 + 103. D(C 5,C 4,C 3,C 2) 48.04 0.000641 -4.84 43.20 + 104. D(H 16,C 4,C 3,H 15) 50.38 0.000655 -5.15 45.24 + 105. D(H 18,C 5,C 4,H 17) -63.78 -0.000902 -1.45 -65.24 + 106. D(H 18,C 5,C 4,H 16) 51.61 -0.001500 -1.46 50.15 + 107. D(H 18,C 5,C 4,C 3) 175.41 -0.000503 -2.04 173.38 + 108. D(C 6,C 5,C 4,H 17) 61.11 0.000046 -2.04 59.07 + 109. D(C 6,C 5,C 4,H 16) 176.51 -0.000553 -2.05 174.46 + 110. D(C 6,C 5,C 4,C 3) -59.69 0.000445 -2.62 -62.31 + 111. D(C 7,C 6,C 5,H 18) 135.69 -0.000397 7.36 143.04 + 112. D(C 7,C 6,C 5,C 4) 11.48 -0.000833 7.42 18.90 + 113. D(H 20,C 6,C 5,H 19) 14.09 0.000085 7.70 21.80 + 114. D(H 20,C 6,C 5,H 18) -102.01 -0.000045 7.86 -94.15 + 115. D(H 20,C 6,C 5,C 4) 133.78 -0.000482 7.92 141.71 + 116. D(C 7,C 6,C 5,H 19) -108.21 -0.000267 7.20 -101.01 + 117. D(C 8,C 7,C 6,H 20) 47.81 -0.000202 -6.44 41.38 + 118. D(C 8,C 7,C 6,C 5) 170.67 -0.000111 -5.78 164.90 + 119. D(C 2,C 7,C 6,H 21) 169.05 0.000701 -6.41 162.64 + 120. D(C 2,C 7,C 6,H 20) -77.18 -0.000117 -6.35 -83.53 + 121. D(C 2,C 7,C 6,C 5) 45.68 -0.000026 -5.69 39.99 + 122. D(C 8,C 7,C 2,H 13) 57.70 0.000123 -0.81 56.89 + 123. D(C 8,C 7,C 2,C 3) 177.57 0.001136 -1.21 176.35 + 124. D(C 8,C 7,C 2,C 1) -57.75 0.000362 -0.93 -58.68 + 125. D(C 6,C 7,C 2,H 13) -177.04 -0.000419 -1.22 -178.26 + 126. D(C 6,C 7,C 2,C 3) -57.17 0.000593 -1.63 -58.80 + 127. D(C 8,C 7,C 6,H 21) -65.96 0.000616 -6.50 -72.45 + 128. D(C 6,C 7,C 2,C 1) 67.51 -0.000181 -1.34 66.17 + 129. D(H 23,C 8,C 7,H 22) 35.70 0.000107 1.12 36.83 + 130. D(H 23,C 8,C 7,C 6) 153.23 -0.000711 1.31 154.54 + 131. D(H 23,C 8,C 7,C 2) -81.61 0.000117 1.54 -80.07 + 132. D(C 9,C 8,C 7,H 22) 158.05 -0.000130 1.60 159.65 + 133. D(C 9,C 8,C 7,C 6) -84.43 -0.000947 1.78 -82.64 + 134. D(C 9,C 8,C 7,C 2) 40.73 -0.000119 2.02 42.75 + 135. D(H 25,C 9,C 8,H 23) -67.84 0.000156 -1.86 -69.70 + 136. D(H 25,C 9,C 8,C 7) 169.08 0.000241 -2.39 166.70 + 137. D(C 0,C 9,C 8,H 24) -134.41 0.000131 -0.92 -135.33 + 138. D(C 0,C 9,C 8,H 23) 111.67 0.000026 -0.85 110.82 + 139. D(C 0,C 9,C 8,C 7) -11.41 0.000111 -1.38 -12.78 + 140. D(H 25,C 9,C 0,H 10) -0.47 0.000136 -0.11 -0.58 + 141. D(H 25,C 9,C 0,C 1) 177.94 -0.000455 0.45 178.39 + 142. D(C 8,C 9,C 0,H 10) -179.97 0.000271 -1.14 -181.11 + 143. D(C 8,C 9,C 0,C 1) -1.56 -0.000320 -0.58 -2.14 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.745 %) +Internal coordinates : 0.000 s ( 0.801 %) +B/P matrices and projection : 0.004 s (48.888 %) +Hessian update/contruction : 0.001 s (10.518 %) +Making the step : 0.002 s (26.062 %) +Converting the step to Cartesian: 0.000 s ( 2.713 %) +Storing new data : 0.000 s ( 1.101 %) +Checking convergence : 0.000 s ( 1.323 %) +Final printing : 0.001 s ( 7.839 %) +Total time : 0.009 s + +Time for energy+gradient : 7.508 s +Time for complete geometry iter : 8.161 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 23 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.304074 0.624280 -0.687378 + C -0.960430 1.302762 -0.671534 + C -0.089546 0.895137 0.539526 + C 1.378368 1.391644 0.377083 + C 2.361830 0.241811 0.107578 + C 1.783866 -0.748954 -0.909628 + C 0.488029 -1.415942 -0.381760 + C -0.157497 -0.624197 0.776529 + C -1.606741 -1.082737 1.024987 + C -2.594503 -0.436552 0.094245 + H -3.085681 1.024485 -1.355427 + H -0.409545 1.085410 -1.617576 + H -1.098281 2.406349 -0.661717 + H -0.541916 1.389726 1.426783 + H 1.701016 1.949881 1.280815 + H 1.426099 2.118451 -0.462014 + H 3.339569 0.638947 -0.237774 + H 2.586612 -0.290877 1.057960 + H 2.539617 -1.511134 -1.190347 + H 1.567487 -0.193358 -1.849291 + H -0.251406 -1.538907 -1.202203 + H 0.689773 -2.444424 -0.012671 + H 0.422621 -0.838137 1.699708 + H -1.908147 -0.878729 2.079349 + H -1.669722 -2.190080 0.927771 + H -3.607399 -0.874852 0.056477 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.354068 1.179719 -1.298957 + 1 C 6.0000 0 12.011 -1.814951 2.461863 -1.269015 + 2 C 6.0000 0 12.011 -0.169217 1.691564 1.019557 + 3 C 6.0000 0 12.011 2.604738 2.629826 0.712583 + 4 C 6.0000 0 12.011 4.463211 0.456957 0.203293 + 5 C 6.0000 0 12.011 3.371018 -1.415319 -1.718947 + 6 C 6.0000 0 12.011 0.922241 -2.675744 -0.721422 + 7 C 6.0000 0 12.011 -0.297625 -1.179561 1.467428 + 8 C 6.0000 0 12.011 -3.036301 -2.046076 1.936945 + 9 C 6.0000 0 12.011 -4.902900 -0.824964 0.178097 + 10 H 1.0000 0 1.008 -5.831092 1.935997 -2.561386 + 11 H 1.0000 0 1.008 -0.773927 2.051127 -3.056776 + 12 H 1.0000 0 1.008 -2.075451 4.547340 -1.250464 + 13 H 1.0000 0 1.008 -1.024073 2.626201 2.696229 + 14 H 1.0000 0 1.008 3.214454 3.684741 2.420390 + 15 H 1.0000 0 1.008 2.694937 4.003293 -0.873081 + 16 H 1.0000 0 1.008 6.310870 1.207435 -0.449328 + 17 H 1.0000 0 1.008 4.887988 -0.549677 1.999254 + 18 H 1.0000 0 1.008 4.799180 -2.855629 -2.249429 + 19 H 1.0000 0 1.008 2.962121 -0.365394 -3.494654 + 20 H 1.0000 0 1.008 -0.475088 -2.908114 -2.271834 + 21 H 1.0000 0 1.008 1.303481 -4.619291 -0.023945 + 22 H 1.0000 0 1.008 0.798639 -1.583849 3.211982 + 23 H 1.0000 0 1.008 -3.605875 -1.660557 3.929401 + 24 H 1.0000 0 1.008 -3.155318 -4.138652 1.753233 + 25 H 1.0000 0 1.008 -6.816996 -1.653231 0.106726 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.505312345521 0.00000000 0.00000000 + C 2 1 0 1.546371567637 113.08686874 0.00000000 + C 3 2 1 1.558100765098 111.40333641 168.87225048 + C 4 3 2 1.536861973601 112.50384650 250.96056066 + C 5 4 3 1.533090378201 111.01518552 43.14897475 + C 6 5 4 1.550068145464 111.54857832 297.76457357 + C 3 2 1 1.539208625023 110.85007915 43.62831301 + C 8 3 2 1.540227508782 111.11507361 301.33224592 + C 1 2 3 1.349314345820 122.71008239 346.17045266 + H 1 2 3 1.103342080648 118.37264460 165.16206514 + H 2 1 3 1.116115086556 110.11277875 122.91258116 + H 2 1 3 1.112206624769 109.67549469 238.19815976 + H 3 2 1 1.111971554285 106.17296680 287.35035494 + H 4 3 2 1.110163375357 110.43678261 128.34384228 + H 4 3 2 1.111130603794 109.12590369 12.36897237 + H 5 4 3 1.110386493031 110.51329088 166.63669343 + H 5 4 3 1.112433756542 109.73976170 281.98468025 + H 6 5 4 1.109450223796 110.79628060 173.42936230 + H 6 5 4 1.112867667812 108.11312607 58.66706659 + H 7 6 5 1.111310255213 110.63673072 141.66281907 + H 7 6 5 1.111170844684 111.07621133 258.21582749 + H 8 3 2 1.111110036867 107.15420380 184.22420103 + H 9 8 3 1.115412114933 110.62738558 279.89098935 + H 9 8 3 1.113385049621 109.58678182 165.27614320 + H 10 1 2 1.104305972317 119.31808538 178.41691977 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.844628079045 0.00000000 0.00000000 + C 2 1 0 2.922218764117 113.08686874 0.00000000 + C 3 2 1 2.944383735088 111.40333641 168.87225048 + C 4 3 2 2.904248235743 112.50384650 250.96056066 + C 5 4 3 2.897120953350 111.01518552 43.14897475 + C 6 5 4 2.929204283843 111.54857832 297.76457357 + C 3 2 1 2.908682764262 110.85007915 43.62831301 + C 8 3 2 2.910608175529 111.11507361 301.33224592 + C 1 2 3 2.549834582170 122.71008239 346.17045266 + H 1 2 3 2.085014364456 118.37264460 165.16206514 + H 2 1 3 2.109151847529 110.11277875 122.91258116 + H 2 1 3 2.101765925146 109.67549469 238.19815976 + H 3 2 1 2.101321706310 106.17296680 287.35035494 + H 4 3 2 2.097904743334 110.43678261 128.34384228 + H 4 3 2 2.099732540189 109.12590369 12.36897237 + H 5 4 3 2.098326374633 110.51329088 166.63669343 + H 5 4 3 2.102195141993 109.73976170 281.98468025 + H 6 5 4 2.096557082192 110.79628060 173.42936230 + H 6 5 4 2.103015115460 108.11312607 58.66706659 + H 7 6 5 2.100072032170 110.63673072 141.66281907 + H 7 6 5 2.099808584451 111.07621133 258.21582749 + H 8 3 2 2.099693674330 107.15420380 184.22420103 + H 9 8 3 2.107823423681 110.62738558 279.89098935 + H 9 8 3 2.103992825386 109.58678182 165.27614320 + H 10 1 2 2.086835855732 119.31808538 178.41691977 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5578 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 14058 + la=0 lb=0: 1868 shell pairs + la=1 lb=0: 2104 shell pairs + la=1 lb=1: 619 shell pairs + la=2 lb=0: 592 shell pairs + la=2 lb=1: 341 shell pairs + la=2 lb=2: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.77 + MB left = 4085.23 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 559.656863734300 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.321e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110229 +Total number of batches ... 1736 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4240 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.4 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8566128506125779 0.00e+00 1.23e-03 8.41e-03 3.30e-02 0.700 0.2 + 2 -389.8597616437650686 -3.15e-03 1.10e-03 7.69e-03 2.55e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8621809407444516 -2.42e-03 8.57e-04 5.82e-03 1.85e-02 0.700 0.2 + 4 -389.8638971960932622 -1.72e-03 2.11e-03 1.40e-02 1.31e-02 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8679137027958177 -4.02e-03 8.03e-05 3.73e-04 1.98e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8679156209141183 -1.92e-06 6.54e-05 2.64e-04 1.20e-04 0.2 + 7 -389.8679160689592891 -4.48e-07 1.61e-05 1.25e-04 1.70e-05 0.2 + 8 -389.8679160428245041 2.61e-08 1.09e-05 7.39e-05 4.20e-05 0.2 + 9 -389.8679160954154668 -5.26e-08 5.27e-06 4.67e-05 1.75e-05 0.2 + 10 -389.8679160902635203 5.15e-09 3.72e-06 3.37e-05 3.61e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86791609785075 Eh -10608.84534 eV + +Components: +Nuclear Repulsion : 559.65686373429980 Eh 15229.03749 eV +Electronic Energy : -949.52477983215056 Eh -25837.88283 eV +One Electron Energy: -1635.05110568018540 Eh -44492.00252 eV +Two Electron Energy: 685.52632584803484 Eh 18654.11968 eV + +Virial components: +Potential Energy : -774.83677649975209 Eh -21084.38060 eV +Kinetic Energy : 384.96886040190134 Eh 10475.53526 eV +Virial Ratio : 2.01272584928255 + +DFT components: +N(Alpha) : 38.000097009195 electrons +N(Beta) : 38.000097009195 electrons +N(Total) : 76.000194018390 electrons +E(X) : -57.068885404054 Eh +E(C) : -2.517992433339 Eh +E(XC) : -59.586877837393 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.1519e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3702e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.7226e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.9806e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 3.6094e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.7673e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 16.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028629862 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.896545959704 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000571866 0.000234186 -0.000252949 + 2 C : -0.000279650 0.000501221 -0.000265387 + 3 C : -0.000004488 0.000329266 0.000187908 + 4 C : 0.000383908 0.000461320 0.000141978 + 5 C : 0.000574723 0.000052314 0.000050950 + 6 C : 0.000475299 -0.000270315 -0.000317371 + 7 C : 0.000212223 -0.000566548 -0.000158982 + 8 C : -0.000039097 -0.000236635 0.000281114 + 9 C : -0.000357900 -0.000350500 0.000346985 + 10 C : -0.000601028 -0.000120336 0.000024292 + 11 H : -0.000117123 0.000047293 -0.000075915 + 12 H : -0.000084611 0.000125678 -0.000120573 + 13 H : -0.000074647 0.000154532 -0.000060234 + 14 H : -0.000015073 0.000122888 0.000098042 + 15 H : 0.000100279 0.000125639 0.000079497 + 16 H : 0.000092559 0.000134037 0.000006377 + 17 H : 0.000135254 0.000027220 -0.000008310 + 18 H : 0.000145696 0.000007820 0.000027313 + 19 H : 0.000101337 -0.000077905 -0.000073108 + 20 H : 0.000134813 -0.000063658 -0.000117376 + 21 H : 0.000040584 -0.000156646 -0.000086872 + 22 H : 0.000055666 -0.000176975 -0.000026646 + 23 H : 0.000011584 -0.000080625 0.000129656 + 24 H : -0.000095418 -0.000072627 0.000125422 + 25 H : -0.000084929 -0.000113857 0.000069316 + 26 H : -0.000138096 -0.000036788 -0.000005128 + +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 ... 0.0019553224 +RMS gradient ... 0.0002213967 +MAX gradient ... 0.0006010275 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000424636 0.000912766 -0.002058948 + 2 C : -0.000117516 0.002398984 -0.001425840 + 3 C : 0.001583424 -0.005490018 0.003773304 + 4 C : 0.000085528 0.001452614 -0.002864404 + 5 C : -0.001734928 0.001016875 -0.000539472 + 6 C : 0.000750730 -0.000187433 0.001433411 + 7 C : -0.000607660 -0.000336508 -0.000076032 + 8 C : 0.001589464 0.002637355 -0.001857743 + 9 C : -0.001053547 -0.000570378 -0.001329264 + 10 C : 0.001531294 0.000730134 0.001678162 + 11 H : -0.000693944 -0.000761039 0.000499990 + 12 H : 0.001222394 -0.000625945 0.000422491 + 13 H : -0.000499566 -0.000339184 0.001145569 + 14 H : -0.000405590 0.000571315 -0.000529114 + 15 H : 0.000147480 0.000024615 0.000096503 + 16 H : 0.000113330 -0.000248108 0.000199831 + 17 H : 0.000728924 -0.000691839 0.000949967 + 18 H : 0.000256212 0.000502684 0.000247059 + 19 H : 0.000269611 0.000756010 -0.000929838 + 20 H : -0.000024669 0.000140924 -0.000204222 + 21 H : -0.000666789 -0.000993967 0.000278611 + 22 H : -0.001349728 -0.000214217 0.000583219 + 23 H : -0.000395934 0.000298520 0.000051973 + 24 H : -0.000329666 -0.000641554 0.000116387 + 25 H : 0.000105274 0.000008878 0.000063685 + 26 H : -0.000079493 -0.000351485 0.000274712 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0003612767 0.0001360417 0.0003009956 + +Norm of the Cartesian gradient ... 0.0106827638 +RMS gradient ... 0.0012095848 +MAX gradient ... 0.0054900184 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.254 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.061 sec ( 4.9%) +RI-J Coulomb gradient .... 0.258 sec ( 20.6%) +XC gradient .... 0.880 sec ( 70.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.896545960 Eh +Current gradient norm .... 0.010682764 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.949869341 +Lowest eigenvalues of augmented Hessian: + -0.000565993 0.000750398 0.002704394 0.006304225 0.016305279 +Length of the computed step .... 0.329147522 +The final length of the internal step .... 0.329147522 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0275246986 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0444634741 RMS(Int)= 0.0274581870 + Iter 5: RMS(Cart)= 0.0000000059 RMS(Int)= 0.0000000047 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000313656 +Previously predicted energy change .... -0.000646692 +Actually observed energy change .... -0.000601622 +Ratio of predicted to observed change .... 0.930307211 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0006016220 0.0000050000 NO + RMS gradient 0.0006292221 0.0001000000 NO + MAX gradient 0.0021532179 0.0003000000 NO + RMS step 0.0275246986 0.0020000000 NO + MAX step 0.0982571462 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0063 Max(Angles) 0.97 + Max(Dihed) 5.63 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5053 0.000754 -0.0028 1.5025 + 2. B(C 2,C 1) 1.5464 0.000734 -0.0022 1.5441 + 3. B(C 3,C 2) 1.5581 0.000226 -0.0020 1.5561 + 4. B(C 4,C 3) 1.5369 -0.000749 0.0011 1.5380 + 5. B(C 5,C 4) 1.5331 0.000361 0.0025 1.5355 + 6. B(C 6,C 5) 1.5501 0.001380 -0.0063 1.5438 + 7. B(C 7,C 2) 1.5392 -0.002153 0.0024 1.5416 + 8. B(C 7,C 6) 1.5444 -0.001303 0.0021 1.5465 + 9. B(C 8,C 7) 1.5402 0.000218 -0.0025 1.5377 + 10. B(C 9,C 8) 1.5032 -0.001080 0.0019 1.5051 + 11. B(C 9,C 0) 1.3493 0.000691 -0.0007 1.3486 + 12. B(H 10,C 0) 1.1033 -0.000087 0.0007 1.1040 + 13. B(H 11,C 1) 1.1161 0.000365 -0.0013 1.1148 + 14. B(H 12,C 1) 1.1122 -0.000262 0.0015 1.1137 + 15. B(H 13,C 2) 1.1120 -0.000002 -0.0000 1.1119 + 16. B(H 14,C 3) 1.1102 0.000136 0.0008 1.1109 + 17. B(H 15,C 3) 1.1111 -0.000313 0.0011 1.1122 + 18. B(H 16,C 4) 1.1104 0.000097 -0.0000 1.1104 + 19. B(H 17,C 4) 1.1124 0.000025 0.0003 1.1127 + 20. B(H 18,C 5) 1.1095 -0.000101 0.0008 1.1102 + 21. B(H 19,C 5) 1.1129 0.000249 -0.0008 1.1121 + 22. B(H 20,C 6) 1.1113 0.000351 -0.0000 1.1113 + 23. B(H 21,C 6) 1.1112 0.000145 0.0001 1.1112 + 24. B(H 22,C 7) 1.1111 -0.000223 0.0011 1.1122 + 25. B(H 23,C 8) 1.1154 0.000079 -0.0000 1.1154 + 26. B(H 24,C 8) 1.1134 -0.000019 -0.0002 1.1132 + 27. B(H 25,C 9) 1.1043 0.000202 -0.0001 1.1042 + 28. A(C 1,C 0,H 10) 118.37 0.001724 -0.58 117.79 + 29. A(C 9,C 0,H 10) 118.91 -0.000632 0.16 119.07 + 30. A(C 1,C 0,C 9) 122.71 -0.001093 0.45 123.16 + 31. A(H 11,C 1,H 12) 105.18 0.000813 -0.58 104.60 + 32. A(C 2,C 1,H 12) 108.93 -0.000223 -0.35 108.58 + 33. A(C 2,C 1,H 11) 109.54 -0.001158 0.57 110.12 + 34. A(C 0,C 1,H 11) 110.11 0.000923 0.08 110.20 + 35. A(C 0,C 1,C 2) 113.09 -0.000195 0.24 113.33 + 36. A(C 0,C 1,H 12) 109.68 -0.000101 -0.05 109.62 + 37. A(C 7,C 2,H 13) 107.35 0.000431 -0.53 106.82 + 38. A(C 1,C 2,H 13) 106.17 -0.000257 0.67 106.84 + 39. A(C 3,C 2,H 13) 108.95 0.000007 -0.10 108.85 + 40. A(C 1,C 2,C 7) 110.85 0.000553 -0.01 110.84 + 41. A(C 1,C 2,C 3) 111.40 -0.001765 0.56 111.96 + 42. A(C 3,C 2,C 7) 111.85 0.001037 -0.57 111.28 + 43. A(H 14,C 3,H 15) 105.86 0.000148 -0.91 104.96 + 44. A(C 4,C 3,H 15) 109.24 0.000145 -0.16 109.07 + 45. A(C 2,C 3,H 14) 110.44 0.000297 0.33 110.76 + 46. A(C 2,C 3,C 4) 112.50 -0.001015 0.66 113.16 + 47. A(C 4,C 3,H 14) 109.45 -0.000128 0.41 109.86 + 48. A(C 2,C 3,H 15) 109.13 0.000627 -0.42 108.70 + 49. A(C 5,C 4,H 16) 110.90 -0.000113 -0.19 110.71 + 50. A(C 3,C 4,H 16) 110.51 0.000182 -0.78 109.73 + 51. A(C 3,C 4,C 5) 111.02 0.000483 0.18 111.20 + 52. A(H 16,C 4,H 17) 105.01 -0.000752 0.28 105.29 + 53. A(C 5,C 4,H 17) 109.49 0.000642 0.08 109.57 + 54. A(C 3,C 4,H 17) 109.74 -0.000509 0.46 110.20 + 55. A(C 4,C 5,C 6) 111.55 0.000500 0.08 111.62 + 56. A(H 18,C 5,H 19) 105.18 -0.000200 0.33 105.51 + 57. A(C 6,C 5,H 19) 109.87 -0.000209 0.30 110.16 + 58. A(C 4,C 5,H 19) 108.11 -0.000321 0.53 108.65 + 59. A(C 6,C 5,H 18) 111.10 0.000272 -0.97 110.13 + 60. A(C 4,C 5,H 18) 110.80 -0.000106 -0.22 110.58 + 61. A(H 20,C 6,H 21) 105.28 -0.000338 0.55 105.84 + 62. A(C 5,C 6,H 21) 111.08 0.001731 -0.79 110.28 + 63. A(C 7,C 6,H 20) 109.41 0.000214 -0.04 109.37 + 64. A(C 5,C 6,H 20) 110.64 0.000937 0.12 110.76 + 65. A(C 7,C 6,H 21) 107.53 -0.001245 0.39 107.92 + 66. A(C 5,C 6,C 7) 112.60 -0.001294 -0.17 112.42 + 67. A(C 8,C 7,H 22) 107.45 -0.000379 0.39 107.84 + 68. A(C 6,C 7,H 22) 107.83 0.000387 -0.20 107.63 + 69. A(C 2,C 7,H 22) 107.15 -0.000142 -0.37 106.78 + 70. A(C 6,C 7,C 8) 111.20 -0.001577 0.78 111.98 + 71. A(C 2,C 7,C 8) 111.12 0.000269 0.02 111.14 + 72. A(C 2,C 7,C 6) 111.85 0.001429 -0.61 111.24 + 73. A(H 23,C 8,H 24) 104.43 -0.000125 -0.09 104.34 + 74. A(C 7,C 8,C 9) 112.98 -0.000426 -0.33 112.65 + 75. A(C 9,C 8,H 24) 109.65 0.000192 0.07 109.72 + 76. A(C 7,C 8,H 24) 109.59 0.000024 0.08 109.67 + 77. A(C 9,C 8,H 23) 109.21 -0.000142 0.24 109.45 + 78. A(C 7,C 8,H 23) 110.63 0.000505 0.05 110.68 + 79. A(C 0,C 9,C 8) 123.73 0.001078 -0.45 123.28 + 80. A(C 8,C 9,H 25) 116.95 -0.000955 0.28 117.23 + 81. A(C 0,C 9,H 25) 119.32 -0.000124 0.16 119.48 + 82. D(C 2,C 1,C 0,H 10) 165.16 0.000435 2.90 168.07 + 83. D(H 11,C 1,C 0,H 10) -71.93 -0.000522 3.86 -68.06 + 84. D(H 11,C 1,C 0,C 9) 109.08 -0.000479 2.14 111.23 + 85. D(C 2,C 1,C 0,C 9) -13.83 0.000477 1.18 -12.64 + 86. D(H 12,C 1,C 0,C 9) -135.63 0.000969 1.48 -134.15 + 87. D(C 7,C 2,C 1,H 12) 165.85 -0.000653 -1.92 163.93 + 88. D(C 3,C 2,C 1,C 0) 168.87 0.000225 -2.11 166.76 + 89. D(C 3,C 2,C 1,H 11) 45.64 0.000027 -2.81 42.84 + 90. D(C 7,C 2,C 1,H 11) -79.60 -0.000431 -2.49 -82.09 + 91. D(C 3,C 2,C 1,H 12) -68.91 -0.000195 -2.24 -71.15 + 92. D(C 7,C 2,C 1,C 0) 43.63 -0.000232 -1.80 41.83 + 93. D(H 14,C 3,C 2,C 1) 128.34 -0.000549 -1.00 127.34 + 94. D(C 4,C 3,C 2,C 7) 15.65 -0.001046 0.20 15.85 + 95. D(C 4,C 3,C 2,C 1) -109.04 -0.001216 0.22 -108.82 + 96. D(C 4,C 3,C 2,H 13) 134.16 0.000123 -0.84 133.32 + 97. D(H 14,C 3,C 2,H 13) 11.54 0.000789 -2.06 9.48 + 98. D(H 14,C 3,C 2,C 7) -106.97 -0.000379 -1.02 -107.99 + 99. D(H 16,C 4,C 3,H 14) -70.19 0.000103 -1.24 -71.43 + 100. D(C 5,C 4,C 3,H 15) -78.20 -0.000032 -1.50 -79.70 + 101. D(H 16,C 4,C 3,C 2) 166.64 0.000517 -2.40 164.24 + 102. D(C 5,C 4,C 3,H 14) 166.32 -0.000219 -0.54 165.78 + 103. D(C 5,C 4,C 3,C 2) 43.15 0.000194 -1.71 41.44 + 104. D(H 16,C 4,C 3,H 15) 45.29 0.000291 -2.19 43.10 + 105. D(H 18,C 5,C 4,H 17) -65.26 -0.000372 5.35 -59.90 + 106. D(H 18,C 5,C 4,H 16) 50.16 -0.000971 5.63 55.79 + 107. D(H 18,C 5,C 4,C 3) 173.43 -0.000475 4.60 178.03 + 108. D(C 6,C 5,C 4,H 17) 59.08 0.000268 4.02 63.10 + 109. D(C 6,C 5,C 4,H 16) 174.50 -0.000330 4.30 178.80 + 110. D(C 6,C 5,C 4,C 3) -62.24 0.000165 3.27 -58.96 + 111. D(C 7,C 6,C 5,H 18) 143.05 0.000158 -3.50 139.55 + 112. D(C 7,C 6,C 5,C 4) 18.89 -0.000273 -2.57 16.32 + 113. D(H 20,C 6,C 5,H 19) 21.79 -0.000011 -3.55 18.24 + 114. D(H 20,C 6,C 5,H 18) -94.17 0.000200 -3.56 -97.73 + 115. D(H 20,C 6,C 5,C 4) 141.66 -0.000230 -2.63 139.03 + 116. D(C 7,C 6,C 5,H 19) -100.99 -0.000053 -3.49 -104.47 + 117. D(C 8,C 7,C 6,H 20) 41.35 -0.000547 1.46 42.81 + 118. D(C 8,C 7,C 6,C 5) 164.81 -0.000085 1.49 166.30 + 119. D(C 2,C 7,C 6,H 21) 162.62 0.000164 0.48 163.10 + 120. D(C 2,C 7,C 6,H 20) -83.52 -0.000778 1.33 -82.19 + 121. D(C 2,C 7,C 6,C 5) 39.94 -0.000317 1.36 41.29 + 122. D(C 8,C 7,C 2,H 13) 56.88 0.000166 0.64 57.52 + 123. D(C 8,C 7,C 2,C 3) 176.34 0.001056 -0.15 176.19 + 124. D(C 8,C 7,C 2,C 1) -58.67 -0.000065 0.15 -58.52 + 125. D(C 6,C 7,C 2,H 13) -178.20 -0.000627 1.18 -177.02 + 126. D(C 6,C 7,C 2,C 3) -58.74 0.000263 0.40 -58.34 + 127. D(C 8,C 7,C 6,H 21) -72.50 0.000396 0.61 -71.90 + 128. D(C 6,C 7,C 2,C 1) 66.26 -0.000858 0.69 66.95 + 129. D(H 23,C 8,C 7,H 22) 36.82 -0.000098 1.59 38.40 + 130. D(H 23,C 8,C 7,C 6) 154.61 -0.000742 1.98 156.59 + 131. D(H 23,C 8,C 7,C 2) -80.11 0.000149 1.79 -78.32 + 132. D(C 9,C 8,C 7,H 22) 159.61 -0.000214 1.70 161.31 + 133. D(C 9,C 8,C 7,C 6) -82.60 -0.000858 2.09 -80.51 + 134. D(C 9,C 8,C 7,C 2) 42.68 0.000033 1.89 44.58 + 135. D(H 25,C 9,C 8,H 23) -69.69 0.000234 -2.68 -72.38 + 136. D(H 25,C 9,C 8,C 7) 166.73 -0.000015 -2.69 164.04 + 137. D(C 0,C 9,C 8,H 24) -135.31 0.000183 -2.45 -137.76 + 138. D(C 0,C 9,C 8,H 23) 110.82 0.000306 -2.51 108.31 + 139. D(C 0,C 9,C 8,C 7) -12.75 0.000058 -2.52 -15.27 + 140. D(H 25,C 9,C 0,H 10) -0.57 0.000107 -0.58 -1.15 + 141. D(H 25,C 9,C 0,C 1) 178.42 0.000087 1.15 179.57 + 142. D(C 8,C 9,C 0,H 10) 178.90 0.000029 -0.77 178.13 + 143. D(C 8,C 9,C 0,C 1) -2.11 0.000009 0.97 -1.14 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.370 %) +Internal coordinates : 0.000 s ( 0.389 %) +B/P matrices and projection : 0.001 s (25.916 %) +Hessian update/contruction : 0.000 s ( 5.961 %) +Making the step : 0.003 s (55.516 %) +Converting the step to Cartesian: 0.000 s ( 2.962 %) +Storing new data : 0.000 s ( 0.648 %) +Checking convergence : 0.000 s ( 1.055 %) +Final printing : 0.000 s ( 7.164 %) +Total time : 0.005 s + +Time for energy+gradient : 6.525 s +Time for complete geometry iter : 7.365 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 24 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.303091 0.618353 -0.686945 + C -0.973819 1.317538 -0.651326 + C -0.092964 0.900376 0.546780 + C 1.377036 1.381647 0.381318 + C 2.368805 0.242451 0.095273 + C 1.789555 -0.770304 -0.902418 + C 0.478497 -1.406831 -0.391666 + C -0.165565 -0.622932 0.776676 + C -1.612591 -1.075270 1.034119 + C -2.594552 -0.451507 0.079824 + H -3.067017 1.000879 -1.386152 + H -0.424470 1.149390 -1.606679 + H -1.132741 2.419011 -0.608657 + H -0.526994 1.382254 1.449994 + H 1.705534 1.948314 1.278604 + H 1.418233 2.116123 -0.452913 + H 3.321260 0.666150 -0.287148 + H 2.638013 -0.278490 1.040922 + H 2.533906 -1.563534 -1.124406 + H 1.610817 -0.250575 -1.869223 + H -0.258440 -1.498751 -1.218339 + H 0.671159 -2.443069 -0.039614 + H 0.426625 -0.837470 1.693373 + H -1.916843 -0.845386 2.082321 + H -1.675473 -2.184612 0.965619 + H -3.594886 -0.913753 0.010155 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.352211 1.168517 -1.298137 + 1 C 6.0000 0 12.011 -1.840251 2.489785 -1.230827 + 2 C 6.0000 0 12.011 -0.175676 1.701465 1.033264 + 3 C 6.0000 0 12.011 2.602222 2.610935 0.720586 + 4 C 6.0000 0 12.011 4.476393 0.458165 0.180040 + 5 C 6.0000 0 12.011 3.381769 -1.455664 -1.705323 + 6 C 6.0000 0 12.011 0.904229 -2.658526 -0.740141 + 7 C 6.0000 0 12.011 -0.312872 -1.177171 1.467705 + 8 C 6.0000 0 12.011 -3.047355 -2.031967 1.954202 + 9 C 6.0000 0 12.011 -4.902992 -0.853225 0.150845 + 10 H 1.0000 0 1.008 -5.795822 1.891388 -2.619448 + 11 H 1.0000 0 1.008 -0.802132 2.172033 -3.036183 + 12 H 1.0000 0 1.008 -2.140570 4.571268 -1.150196 + 13 H 1.0000 0 1.008 -0.995875 2.612081 2.740091 + 14 H 1.0000 0 1.008 3.222992 3.681780 2.416211 + 15 H 1.0000 0 1.008 2.680072 3.998893 -0.855882 + 16 H 1.0000 0 1.008 6.276273 1.258841 -0.542632 + 17 H 1.0000 0 1.008 4.985123 -0.526269 1.967058 + 18 H 1.0000 0 1.008 4.788389 -2.954651 -2.124819 + 19 H 1.0000 0 1.008 3.044002 -0.473519 -3.532320 + 20 H 1.0000 0 1.008 -0.488381 -2.832229 -2.302328 + 21 H 1.0000 0 1.008 1.268307 -4.616731 -0.074860 + 22 H 1.0000 0 1.008 0.806204 -1.582589 3.200011 + 23 H 1.0000 0 1.008 -3.622307 -1.597548 3.935016 + 24 H 1.0000 0 1.008 -3.166186 -4.128318 1.824756 + 25 H 1.0000 0 1.008 -6.793349 -1.726743 0.019191 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502362019598 0.00000000 0.00000000 + C 2 1 0 1.544469468625 113.41010263 0.00000000 + C 3 2 1 1.555602521242 111.89270741 166.92075800 + C 4 3 2 1.537268788726 113.58903378 251.16366457 + C 5 4 3 1.535119112490 111.49287814 41.54878898 + C 6 5 4 1.544314684910 112.16745125 300.86378571 + C 3 2 1 1.542268157789 110.82815941 41.83506166 + C 8 3 2 1.537781251086 111.08700293 301.47133234 + C 1 2 3 1.348140584267 123.17015992 347.39483378 + H 1 2 3 1.103993346395 117.77522025 168.06461859 + H 2 1 3 1.114790677125 110.21193496 123.89655126 + H 2 1 3 1.113696570642 109.56851418 238.49393960 + H 3 2 1 1.111928527373 106.88508507 285.84936373 + H 4 3 2 1.110920524987 110.56847270 127.29919339 + H 4 3 2 1.112247175286 108.60719720 12.64633044 + H 5 4 3 1.110377646367 109.55474717 164.28936007 + H 5 4 3 1.112701588862 110.17529402 279.67931471 + H 6 5 4 1.110202821970 110.38523882 177.90566933 + H 6 5 4 1.112104874889 108.50149166 62.71360003 + H 7 6 5 1.111267194081 110.55149069 139.13798498 + H 7 6 5 1.111236873937 109.99550861 255.70651103 + H 8 3 2 1.112226746950 106.75702305 184.15255656 + H 9 8 3 1.115411644860 110.69380016 281.75231114 + H 9 8 3 1.113231368123 109.63177597 167.17144386 + H 10 1 2 1.104170937933 119.48524178 179.52210364 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.839052771045 0.00000000 0.00000000 + C 2 1 0 2.918624317903 113.41010263 0.00000000 + C 3 2 1 2.939662738385 111.89270741 166.92075800 + C 4 3 2 2.905017004918 113.58903378 251.16366457 + C 5 4 3 2.900954705554 111.49287814 41.54878898 + C 6 5 4 2.918331819073 112.16745125 300.86378571 + C 3 2 1 2.914464443289 110.82815941 41.83506166 + C 8 3 2 2.905985418432 111.08700293 301.47133234 + C 1 2 3 2.547616494290 123.17015992 347.39483378 + H 1 2 3 2.086245078358 117.77522025 168.06461859 + H 2 1 3 2.106649076414 110.21193496 123.89655126 + H 2 1 3 2.104581514801 109.56851418 238.49393960 + H 3 2 1 2.101240397230 106.88508507 285.84936373 + H 4 3 2 2.099335548778 110.56847270 127.29919339 + H 4 3 2 2.101842554519 108.60719720 12.64633044 + H 5 4 3 2.098309656861 109.55474717 164.28936007 + H 5 4 3 2.102701271728 110.17529402 279.67931471 + H 6 5 4 2.097979286629 110.38523882 177.90566933 + H 6 5 4 2.101573645739 108.50149166 62.71360003 + H 7 6 5 2.099990658424 110.55149069 139.13798498 + H 7 6 5 2.099933361656 109.99550861 255.70651103 + H 8 3 2 2.101803950558 106.75702305 184.15255656 + H 9 8 3 2.107822535372 110.69380016 281.75231114 + H 9 8 3 2.103702409442 109.63177597 167.17144386 + H 10 1 2 2.086580677728 119.48524178 179.52210364 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5581 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 14060 + la=0 lb=0: 1868 shell pairs + la=1 lb=0: 2106 shell pairs + la=1 lb=1: 620 shell pairs + la=2 lb=0: 592 shell pairs + la=2 lb=1: 341 shell pairs + la=2 lb=2: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.77 + MB left = 4085.23 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 559.227108918984 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.394e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.014 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 ... 110251 +Total number of batches ... 1737 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4240 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.4 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: 13.8 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 -389.8658774139943262 0.00e+00 5.62e-04 4.22e-03 1.22e-02 0.700 0.3 + 2 -389.8664698127236079 -5.92e-04 5.12e-04 3.88e-03 9.47e-03 0.700 0.3 + ***Turning on AO-DIIS*** + 3 -389.8669276774107857 -4.58e-04 3.98e-04 2.95e-03 6.88e-03 0.700 0.3 + 4 -389.8672531710277553 -3.25e-04 9.81e-04 7.11e-03 4.89e-03 0.000 0.3 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8680162531495625 -7.63e-04 3.95e-05 1.75e-04 1.14e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8680168073497043 -5.54e-07 3.48e-05 1.62e-04 6.57e-05 0.3 + 7 -389.8680169340257180 -1.27e-07 1.38e-05 1.25e-04 1.87e-05 0.2 + 8 -389.8680169416174977 -7.59e-09 9.71e-06 5.39e-05 2.51e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86801696477949 Eh -10608.84809 eV + +Components: +Nuclear Repulsion : 559.22710891898441 Eh 15217.34327 eV +Electronic Energy : -949.09512588376390 Eh -25826.19135 eV +One Electron Energy: -1634.19918268278798 Eh -44468.82051 eV +Two Electron Energy: 685.10405679902408 Eh 18642.62916 eV + +Virial components: +Potential Energy : -774.84187078343780 Eh -21084.51922 eV +Kinetic Energy : 384.97385381865831 Eh 10475.67114 eV +Virial Ratio : 2.01271297543346 + +DFT components: +N(Alpha) : 38.000111883944 electrons +N(Beta) : 38.000111883944 electrons +N(Total) : 76.000223767888 electrons +E(X) : -57.070034938528 Eh +E(C) : -2.517753296858 Eh +E(XC) : -59.587788235386 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 7.5918e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.3945e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.7068e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1352e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.5146e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 6.8323e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 16.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028570672 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.896587637066 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000568795 0.000230755 -0.000254239 + 2 C : -0.000282805 0.000506717 -0.000257416 + 3 C : -0.000007161 0.000331482 0.000192226 + 4 C : 0.000385669 0.000460670 0.000144054 + 5 C : 0.000577004 0.000053388 0.000045172 + 6 C : 0.000477352 -0.000280656 -0.000314321 + 7 C : 0.000210937 -0.000565074 -0.000163824 + 8 C : -0.000043338 -0.000235309 0.000281437 + 9 C : -0.000356658 -0.000346549 0.000349019 + 10 C : -0.000598423 -0.000125867 0.000018757 + 11 H : -0.000116870 0.000046908 -0.000077688 + 12 H : -0.000085527 0.000130263 -0.000120427 + 13 H : -0.000074458 0.000154046 -0.000057519 + 14 H : -0.000013174 0.000122351 0.000100225 + 15 H : 0.000100716 0.000124895 0.000079231 + 16 H : 0.000092828 0.000134107 0.000006402 + 17 H : 0.000133928 0.000027808 -0.000009994 + 18 H : 0.000147035 0.000007792 0.000027417 + 19 H : 0.000099526 -0.000078401 -0.000070443 + 20 H : 0.000132912 -0.000066196 -0.000119390 + 21 H : 0.000040062 -0.000153258 -0.000087641 + 22 H : 0.000055919 -0.000176496 -0.000028786 + 23 H : 0.000011680 -0.000079792 0.000128389 + 24 H : -0.000095070 -0.000071818 0.000125461 + 25 H : -0.000084902 -0.000113262 0.000071116 + 26 H : -0.000138388 -0.000038503 -0.000007219 + +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 ... 0.0019567916 +RMS gradient ... 0.0002215630 +MAX gradient ... 0.0005984233 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000720404 0.000881669 0.001085892 + 2 C : -0.000692784 -0.000959745 -0.002880330 + 3 C : 0.000685248 -0.000998760 0.001539692 + 4 C : 0.000065281 -0.002565260 -0.000718844 + 5 C : -0.000704511 0.000965371 -0.000053894 + 6 C : -0.001979130 -0.001174772 0.001431695 + 7 C : 0.002552993 0.000617280 -0.002570705 + 8 C : -0.001889765 0.001471308 -0.001234262 + 9 C : -0.000433973 0.000708067 -0.000509245 + 10 C : 0.000708893 0.001174579 0.000175238 + 11 H : -0.000310101 -0.000687824 -0.000268482 + 12 H : 0.000539223 0.000658626 0.000817000 + 13 H : -0.000278354 0.000089037 0.001256787 + 14 H : 0.000313855 -0.000129220 0.000297294 + 15 H : 0.000117043 0.001237776 -0.000190484 + 16 H : -0.000109400 0.000341534 0.000319925 + 17 H : 0.000113040 0.000429702 0.000352703 + 18 H : 0.000928267 0.000236516 0.000263934 + 19 H : -0.000350080 -0.000884082 0.000129950 + 20 H : 0.000044829 -0.000404697 -0.000250105 + 21 H : -0.000677319 -0.000103341 -0.000014638 + 22 H : 0.000687153 -0.000119669 0.000329481 + 23 H : 0.000356416 0.000639031 0.000232352 + 24 H : -0.000467438 -0.000844118 0.000152668 + 25 H : 0.000107921 0.000041557 0.000283435 + 26 H : -0.000047710 -0.000620566 0.000022943 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0002059765 0.0002609714 0.0001424658 + +Norm of the Cartesian gradient ... 0.0081720364 +RMS gradient ... 0.0009253009 +MAX gradient ... 0.0028803303 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.489 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.109 sec ( 7.3%) +RI-J Coulomb gradient .... 0.321 sec ( 21.6%) +XC gradient .... 1.021 sec ( 68.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.896587637 Eh +Current gradient norm .... 0.008172036 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.918802406 +Lowest eigenvalues of augmented Hessian: + -0.000774774 0.001531312 0.003195538 0.008867694 0.012929514 +Length of the computed step .... 0.429600309 +The final length of the internal step .... 0.429600309 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0359249826 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0807134113 RMS(Int)= 0.0353563713 + Iter 5: RMS(Cart)= 0.0000000880 RMS(Int)= 0.0000000583 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000458882 +Previously predicted energy change .... -0.000313656 +Actually observed energy change .... -0.000041677 +Ratio of predicted to observed change .... 0.132876136 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000416774 0.0000050000 NO + RMS gradient 0.0004856627 0.0001000000 NO + MAX gradient 0.0026901107 0.0003000000 NO + RMS step 0.0359249826 0.0020000000 NO + MAX step 0.0965333791 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0029 Max(Angles) 1.14 + Max(Dihed) 5.53 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) 1.5024 -0.000527 0.0001 1.5024 + 2. B(C 2,C 1) 1.5445 0.000284 -0.0017 1.5427 + 3. B(C 3,C 2) 1.5556 -0.000154 0.0003 1.5559 + 4. B(C 4,C 3) 1.5373 -0.000461 0.0025 1.5398 + 5. B(C 5,C 4) 1.5351 0.001259 -0.0029 1.5323 + 6. B(C 6,C 5) 1.5443 -0.002690 0.0009 1.5452 + 7. B(C 7,C 2) 1.5423 -0.001429 0.0025 1.5448 + 8. B(C 7,C 6) 1.5474 0.001112 0.0020 1.5494 + 9. B(C 8,C 7) 1.5378 0.000034 0.0001 1.5379 + 10. B(C 9,C 8) 1.5047 -0.000639 0.0013 1.5060 + 11. B(C 9,C 0) 1.3481 -0.000334 -0.0005 1.3476 + 12. B(H 10,C 0) 1.1040 0.000147 -0.0001 1.1039 + 13. B(H 11,C 1) 1.1148 -0.000534 -0.0000 1.1148 + 14. B(H 12,C 1) 1.1137 0.000177 0.0001 1.1138 + 15. B(H 13,C 2) 1.1119 0.000064 -0.0000 1.1119 + 16. B(H 14,C 3) 1.1109 0.000514 -0.0007 1.1102 + 17. B(H 15,C 3) 1.1122 -0.000022 0.0001 1.1124 + 18. B(H 16,C 4) 1.1104 0.000138 -0.0003 1.1101 + 19. B(H 17,C 4) 1.1127 0.000341 -0.0004 1.1123 + 20. B(H 18,C 5) 1.1102 0.000371 -0.0003 1.1099 + 21. B(H 19,C 5) 1.1121 0.000020 0.0000 1.1121 + 22. B(H 20,C 6) 1.1113 0.000470 -0.0013 1.1100 + 23. B(H 21,C 6) 1.1112 0.000334 -0.0004 1.1108 + 24. B(H 22,C 7) 1.1122 0.000257 -0.0002 1.1121 + 25. B(H 23,C 8) 1.1154 0.000094 -0.0004 1.1150 + 26. B(H 24,C 8) 1.1132 -0.000064 0.0002 1.1134 + 27. B(H 25,C 9) 1.1042 0.000302 -0.0005 1.1037 + 28. A(C 1,C 0,H 10) 117.78 0.000627 -0.23 117.55 + 29. A(C 9,C 0,H 10) 119.05 -0.000622 0.19 119.24 + 30. A(C 1,C 0,C 9) 123.17 -0.000010 0.05 123.22 + 31. A(H 11,C 1,H 12) 104.62 0.000456 -0.37 104.25 + 32. A(C 2,C 1,H 12) 108.59 -0.000702 0.41 109.00 + 33. A(C 2,C 1,H 11) 110.06 -0.000528 0.32 110.38 + 34. A(C 0,C 1,H 11) 110.21 0.001002 -0.22 109.99 + 35. A(C 0,C 1,C 2) 113.41 -0.000404 -0.28 113.13 + 36. A(C 0,C 1,H 12) 109.57 0.000222 0.12 109.69 + 37. A(C 7,C 2,H 13) 106.77 0.000167 -0.05 106.73 + 38. A(C 1,C 2,H 13) 106.89 0.000095 0.05 106.94 + 39. A(C 3,C 2,H 13) 108.73 -0.000004 -0.14 108.60 + 40. A(C 1,C 2,C 7) 110.83 0.000249 -0.67 110.16 + 41. A(C 1,C 2,C 3) 111.89 -0.000607 0.59 112.48 + 42. A(C 3,C 2,C 7) 111.46 0.000131 0.21 111.67 + 43. A(H 14,C 3,H 15) 104.95 -0.000469 0.17 105.12 + 44. A(C 4,C 3,H 15) 109.02 0.000499 -0.04 108.98 + 45. A(C 2,C 3,H 14) 110.57 0.000285 -0.35 110.22 + 46. A(C 2,C 3,C 4) 113.59 -0.000057 0.66 114.25 + 47. A(C 4,C 3,H 14) 109.73 -0.000019 -0.23 109.49 + 48. A(C 2,C 3,H 15) 108.61 -0.000270 -0.22 108.39 + 49. A(C 5,C 4,H 16) 110.58 0.000376 -0.19 110.39 + 50. A(C 3,C 4,H 16) 109.55 -0.000159 -0.20 109.36 + 51. A(C 3,C 4,C 5) 111.49 0.000061 0.33 111.82 + 52. A(H 16,C 4,H 17) 105.30 -0.000666 0.28 105.58 + 53. A(C 5,C 4,H 17) 109.56 0.000727 -0.25 109.31 + 54. A(C 3,C 4,H 17) 110.18 -0.000378 -0.03 110.14 + 55. A(C 4,C 5,C 6) 112.17 0.000567 0.44 112.61 + 56. A(H 18,C 5,H 19) 105.54 -0.000201 0.06 105.60 + 57. A(C 6,C 5,H 19) 110.10 -0.000229 0.16 110.27 + 58. A(C 4,C 5,H 19) 108.50 -0.000034 -0.48 108.02 + 59. A(C 6,C 5,H 18) 109.93 -0.000468 -0.11 109.82 + 60. A(C 4,C 5,H 18) 110.39 0.000321 -0.12 110.27 + 61. A(H 20,C 6,H 21) 105.87 0.000236 0.20 106.07 + 62. A(C 5,C 6,H 21) 110.00 -0.000289 -0.36 109.63 + 63. A(C 7,C 6,H 20) 109.12 -0.000149 -0.18 108.94 + 64. A(C 5,C 6,H 20) 110.55 0.000496 -0.73 109.82 + 65. A(C 7,C 6,H 21) 107.78 -0.000060 -0.10 107.68 + 66. A(C 5,C 6,C 7) 113.22 -0.000218 1.14 114.36 + 67. A(C 8,C 7,H 22) 107.84 0.000441 0.08 107.92 + 68. A(C 6,C 7,H 22) 107.64 -0.000200 0.15 107.79 + 69. A(C 2,C 7,H 22) 106.76 -0.000705 0.35 107.11 + 70. A(C 6,C 7,C 8) 111.66 -0.000260 -0.34 111.32 + 71. A(C 2,C 7,C 8) 111.09 0.000155 -0.44 110.65 + 72. A(C 2,C 7,C 6) 111.61 0.000535 0.27 111.88 + 73. A(H 23,C 8,H 24) 104.35 -0.000368 0.23 104.58 + 74. A(C 7,C 8,C 9) 112.70 -0.000485 -0.08 112.63 + 75. A(C 9,C 8,H 24) 109.71 0.000334 -0.02 109.69 + 76. A(C 7,C 8,H 24) 109.63 -0.000101 0.07 109.70 + 77. A(C 9,C 8,H 23) 109.42 -0.000161 0.02 109.44 + 78. A(C 7,C 8,H 23) 110.69 0.000795 -0.19 110.50 + 79. A(C 0,C 9,C 8) 123.27 0.000425 -0.19 123.08 + 80. A(C 8,C 9,H 25) 117.24 -0.000649 0.24 117.48 + 81. A(C 0,C 9,H 25) 119.49 0.000223 -0.04 119.44 + 82. D(C 2,C 1,C 0,H 10) 168.06 0.000499 -1.83 166.23 + 83. D(H 11,C 1,C 0,H 10) -68.04 0.000279 -1.76 -69.79 + 84. D(H 11,C 1,C 0,C 9) 111.29 -0.000263 -1.61 109.68 + 85. D(C 2,C 1,C 0,C 9) -12.61 -0.000043 -1.68 -14.29 + 86. D(H 12,C 1,C 0,C 9) -134.11 0.000973 -2.09 -136.20 + 87. D(C 7,C 2,C 1,H 12) 163.89 -0.000483 2.87 166.76 + 88. D(C 3,C 2,C 1,C 0) 166.92 -0.000083 2.85 169.77 + 89. D(C 3,C 2,C 1,H 11) 42.94 -0.000698 3.06 46.00 + 90. D(C 7,C 2,C 1,H 11) -82.14 -0.000605 2.83 -79.31 + 91. D(C 3,C 2,C 1,H 12) -71.03 -0.000575 3.10 -67.92 + 92. D(C 7,C 2,C 1,C 0) 41.84 0.000009 2.61 44.45 + 93. D(H 14,C 3,C 2,C 1) 127.30 -0.000606 5.53 132.83 + 94. D(C 4,C 3,C 2,C 7) 15.90 -0.000483 5.11 21.01 + 95. D(C 4,C 3,C 2,C 1) -108.84 -0.000452 5.41 -103.43 + 96. D(C 4,C 3,C 2,H 13) 133.33 -0.000205 5.12 138.45 + 97. D(H 14,C 3,C 2,H 13) 9.47 -0.000359 5.24 14.71 + 98. D(H 14,C 3,C 2,C 7) -107.97 -0.000637 5.24 -102.73 + 99. D(H 16,C 4,C 3,H 14) -71.39 0.000340 -2.50 -73.89 + 100. D(C 5,C 4,C 3,H 15) -79.70 -0.000362 -2.32 -82.02 + 101. D(H 16,C 4,C 3,C 2) 164.29 0.000022 -2.30 161.99 + 102. D(C 5,C 4,C 3,H 14) 165.87 -0.000067 -2.36 163.51 + 103. D(C 5,C 4,C 3,C 2) 41.55 -0.000385 -2.16 39.39 + 104. D(H 16,C 4,C 3,H 15) 43.04 0.000046 -2.46 40.58 + 105. D(H 18,C 5,C 4,H 17) -59.87 0.000568 -3.51 -63.38 + 106. D(H 18,C 5,C 4,H 16) 55.76 0.000403 -3.42 52.33 + 107. D(H 18,C 5,C 4,C 3) 177.91 0.000505 -3.57 174.34 + 108. D(C 6,C 5,C 4,H 17) 63.09 0.000598 -3.38 59.71 + 109. D(C 6,C 5,C 4,H 16) 178.71 0.000433 -3.30 175.42 + 110. D(C 6,C 5,C 4,C 3) -59.14 0.000535 -3.44 -62.58 + 111. D(C 7,C 6,C 5,H 18) 139.57 0.000242 5.33 144.90 + 112. D(C 7,C 6,C 5,C 4) 16.35 -0.000229 5.20 21.55 + 113. D(H 20,C 6,C 5,H 19) 18.21 -0.000386 5.49 23.69 + 114. D(H 20,C 6,C 5,H 18) -97.65 0.000264 5.38 -92.27 + 115. D(H 20,C 6,C 5,C 4) 139.14 -0.000208 5.25 144.39 + 116. D(C 7,C 6,C 5,H 19) -104.58 -0.000407 5.44 -99.14 + 117. D(C 8,C 7,C 6,H 20) 42.76 -0.000101 -2.68 40.08 + 118. D(C 8,C 7,C 6,C 5) 166.34 0.000277 -2.97 163.37 + 119. D(C 2,C 7,C 6,H 21) 163.23 -0.000684 -2.14 161.09 + 120. D(C 2,C 7,C 6,H 20) -82.24 -0.000514 -2.06 -84.30 + 121. D(C 2,C 7,C 6,C 5) 41.33 -0.000136 -2.34 38.99 + 122. D(C 8,C 7,C 2,H 13) 57.53 0.000135 -2.52 55.01 + 123. D(C 8,C 7,C 2,C 3) 176.14 0.000305 -2.57 173.57 + 124. D(C 8,C 7,C 2,C 1) -58.53 -0.000203 -2.14 -60.67 + 125. D(C 6,C 7,C 2,H 13) -177.15 0.000313 -3.13 -180.28 + 126. D(C 6,C 7,C 2,C 3) -58.53 0.000483 -3.18 -61.71 + 127. D(C 8,C 7,C 6,H 21) -71.77 -0.000271 -2.77 -74.54 + 128. D(C 6,C 7,C 2,C 1) 66.79 -0.000025 -2.75 64.04 + 129. D(H 23,C 8,C 7,H 22) 38.41 -0.000388 1.11 39.52 + 130. D(H 23,C 8,C 7,C 6) 156.46 -0.000508 1.14 157.60 + 131. D(H 23,C 8,C 7,C 2) -78.25 0.000115 0.85 -77.39 + 132. D(C 9,C 8,C 7,H 22) 161.33 -0.000356 0.92 162.25 + 133. D(C 9,C 8,C 7,C 6) -80.62 -0.000476 0.96 -79.67 + 134. D(C 9,C 8,C 7,C 2) 44.67 0.000147 0.67 45.34 + 135. D(H 25,C 9,C 8,H 23) -72.38 0.000223 0.63 -71.75 + 136. D(H 25,C 9,C 8,C 7) 163.99 -0.000346 0.93 164.92 + 137. D(C 0,C 9,C 8,H 24) -137.79 -0.000018 0.42 -137.37 + 138. D(C 0,C 9,C 8,H 23) 108.29 0.000328 0.14 108.43 + 139. D(C 0,C 9,C 8,C 7) -15.33 -0.000241 0.43 -14.90 + 140. D(H 25,C 9,C 0,H 10) -1.16 -0.000019 -0.26 -1.41 + 141. D(H 25,C 9,C 0,C 1) 179.52 0.000522 -0.42 179.11 + 142. D(C 8,C 9,C 0,H 10) 178.16 -0.000132 0.24 178.40 + 143. D(C 8,C 9,C 0,C 1) -1.17 0.000409 0.08 -1.09 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.557 %) +Internal coordinates : 0.000 s ( 0.597 %) +B/P matrices and projection : 0.002 s (38.214 %) +Hessian update/contruction : 0.000 s ( 8.594 %) +Making the step : 0.001 s (29.123 %) +Converting the step to Cartesian: 0.000 s ( 3.302 %) +Storing new data : 0.000 s ( 0.557 %) +Checking convergence : 0.000 s ( 0.855 %) +Final printing : 0.001 s (18.162 %) +Total time : 0.005 s + +Time for energy+gradient : 7.214 s +Time for complete geometry iter : 7.867 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 25 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.278599 0.595838 -0.710032 + C -0.937197 1.273497 -0.691737 + C -0.093346 0.898074 0.542610 + C 1.382509 1.379054 0.434706 + C 2.360888 0.239119 0.089439 + C 1.745234 -0.721340 -0.934853 + C 0.476451 -1.406113 -0.378810 + C -0.164366 -0.621384 0.791821 + C -1.613292 -1.062458 1.056875 + C -2.588296 -0.450103 0.084119 + H -3.033626 0.976487 -1.419739 + H -0.381844 1.042570 -1.630339 + H -1.070194 2.379013 -0.717458 + H -0.568495 1.392463 1.417898 + H 1.703020 1.879114 1.372631 + H 1.445683 2.165064 -0.349853 + H 3.312734 0.663489 -0.292899 + H 2.633664 -0.326050 1.007784 + H 2.486013 -1.484165 -1.252901 + H 1.501573 -0.142067 -1.852419 + H -0.270824 -1.540058 -1.188600 + H 0.718580 -2.427327 -0.014977 + H 0.430843 -0.832751 1.707107 + H -1.915264 -0.804471 2.098791 + H -1.684050 -2.172714 1.011700 + H -3.597800 -0.892782 0.028628 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.305927 1.125971 -1.341767 + 1 C 6.0000 0 12.011 -1.771046 2.406561 -1.307194 + 2 C 6.0000 0 12.011 -0.176398 1.697114 1.025384 + 3 C 6.0000 0 12.011 2.612563 2.606035 0.821474 + 4 C 6.0000 0 12.011 4.461431 0.451870 0.169014 + 5 C 6.0000 0 12.011 3.298014 -1.363134 -1.766617 + 6 C 6.0000 0 12.011 0.900362 -2.657168 -0.715848 + 7 C 6.0000 0 12.011 -0.310606 -1.174246 1.496325 + 8 C 6.0000 0 12.011 -3.048680 -2.007755 1.997204 + 9 C 6.0000 0 12.011 -4.891171 -0.850571 0.158962 + 10 H 1.0000 0 1.008 -5.732723 1.845294 -2.682917 + 11 H 1.0000 0 1.008 -0.721581 1.970172 -3.080895 + 12 H 1.0000 0 1.008 -2.022374 4.495682 -1.355799 + 13 H 1.0000 0 1.008 -1.074301 2.631374 2.679439 + 14 H 1.0000 0 1.008 3.218242 3.551011 2.593896 + 15 H 1.0000 0 1.008 2.731946 4.091378 -0.661127 + 16 H 1.0000 0 1.008 6.260159 1.253812 -0.553500 + 17 H 1.0000 0 1.008 4.976904 -0.616146 1.904437 + 18 H 1.0000 0 1.008 4.697885 -2.804665 -2.367639 + 19 H 1.0000 0 1.008 2.837562 -0.268467 -3.500565 + 20 H 1.0000 0 1.008 -0.511783 -2.910289 -2.246129 + 21 H 1.0000 0 1.008 1.357919 -4.586983 -0.028302 + 22 H 1.0000 0 1.008 0.814175 -1.573672 3.225965 + 23 H 1.0000 0 1.008 -3.619324 -1.520229 3.966140 + 24 H 1.0000 0 1.008 -3.182394 -4.105835 1.911836 + 25 H 1.0000 0 1.008 -6.798856 -1.687113 0.054100 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.502968630923 0.00000000 0.00000000 + C 2 1 0 1.541635603109 112.85988685 0.00000000 + C 3 2 1 1.555998376083 112.85375180 169.23645840 + C 4 3 2 1.541391212266 112.89063372 256.57361192 + C 5 4 3 1.533194446855 110.98072301 39.10833598 + C 6 5 4 1.545285726706 111.52480918 297.82366205 + C 3 2 1 1.541396478629 110.13837320 44.47008651 + C 8 3 2 1.537591322285 110.73624227 299.30990372 + C 1 2 3 1.349288931460 123.17523004 345.58068251 + H 1 2 3 1.103922069250 117.56675220 166.21402703 + H 2 1 3 1.114772677407 109.93616387 123.92607472 + H 2 1 3 1.113783553687 109.91821190 238.09157316 + H 3 2 1 1.111898594663 106.74438686 288.72409947 + H 4 3 2 1.110175932417 110.76162675 132.95074838 + H 4 3 2 1.112355847531 108.73580047 17.89179477 + H 5 4 3 1.110082009638 109.79702783 161.83538664 + H 5 4 3 1.112287213698 110.27329092 277.74708935 + H 6 5 4 1.109869740717 110.73175694 174.61971990 + H 6 5 4 1.112139816470 108.23281966 59.39546954 + H 7 6 5 1.110009286642 110.10356843 144.05074417 + H 7 6 5 1.110801030015 110.26019606 260.60132848 + H 8 3 2 1.112069150042 107.20374741 181.79780420 + H 9 8 3 1.115048814682 110.48146432 282.41891807 + H 9 8 3 1.113425234688 109.81203247 167.59540952 + H 10 1 2 1.103694372928 119.42357974 179.21682995 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.840199100320 0.00000000 0.00000000 + C 2 1 0 2.913269088178 112.85988685 0.00000000 + C 3 2 1 2.940410795623 112.85375180 169.23645840 + C 4 3 2 2.912807256416 112.89063372 256.57361192 + C 5 4 3 2.897317614606 110.98072301 39.10833598 + C 6 5 4 2.920166822133 111.52480918 297.82366205 + C 3 2 1 2.912817208399 110.13837320 44.47008651 + C 8 3 2 2.905626505012 110.73624227 299.30990372 + C 1 2 3 2.549786555990 123.17523004 345.58068251 + H 1 2 3 2.086110384074 117.56675220 166.21402703 + H 2 1 3 2.106615061877 109.93616387 123.92607472 + H 2 1 3 2.104745888933 109.91821190 238.09157316 + H 3 2 1 2.101183832604 106.74438686 288.72409947 + H 4 3 2 2.097928472739 110.76162675 132.95074838 + H 4 3 2 2.102047915299 108.73580047 17.89179477 + H 5 4 3 2.097750984409 109.79702783 161.83538664 + H 5 4 3 2.101918216151 110.27329092 277.74708935 + H 6 5 4 2.097349854281 110.73175694 174.61971990 + H 6 5 4 2.101639675757 108.23281966 59.39546954 + H 7 6 5 2.097613557862 110.10356843 144.05074417 + H 7 6 5 2.099109736006 110.26019606 260.60132848 + H 8 3 2 2.101506135561 107.20374741 181.79780420 + H 9 8 3 2.107136885703 110.48146432 282.41891807 + H 9 8 3 2.104068764156 109.81203247 167.59540952 + H 10 1 2 2.085680100383 119.42357974 179.21682995 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5589 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 14077 + la=0 lb=0: 1869 shell pairs + la=1 lb=0: 2107 shell pairs + la=1 lb=1: 622 shell pairs + la=2 lb=0: 595 shell pairs + la=2 lb=1: 342 shell pairs + la=2 lb=2: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.78 + MB left = 4085.22 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.593313683341 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.363e-04 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.010 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110191 +Total number of batches ... 1737 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4238 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.7 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.4 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: 13.8 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 -389.8621975057498048 0.00e+00 9.05e-04 7.26e-03 2.13e-02 0.700 0.3 + 2 -389.8638661371381886 -1.67e-03 8.20e-04 6.62e-03 1.65e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8651461469930837 -1.28e-03 6.37e-04 5.01e-03 1.20e-02 0.700 0.2 + 4 -389.8660531267859142 -9.07e-04 1.57e-03 1.21e-02 8.54e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -389.8681742438714082 -2.12e-03 5.52e-05 3.01e-04 1.48e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 6 -389.8681750129084094 -7.69e-07 4.03e-05 2.03e-04 4.67e-05 0.2 + 7 -389.8681751574620193 -1.45e-07 1.36e-05 7.97e-05 1.47e-05 0.2 + 8 -389.8681751543190330 3.14e-09 8.86e-06 4.30e-05 1.37e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86817517965414 Eh -10608.85239 eV + +Components: +Nuclear Repulsion : 560.59331368334108 Eh 15254.51959 eV +Electronic Energy : -950.46148886299522 Eh -25863.37198 eV +One Electron Energy: -1636.92402744197352 Eh -44542.96731 eV +Two Electron Energy: 686.46253857897830 Eh 18679.59533 eV + +Virial components: +Potential Energy : -774.83643612342280 Eh -21084.37134 eV +Kinetic Energy : 384.96826094376866 Eh 10475.51895 eV +Virial Ratio : 2.01272809925648 + +DFT components: +N(Alpha) : 38.000078341655 electrons +N(Beta) : 38.000078341655 electrons +N(Total) : 76.000156683310 electrons +E(X) : -57.069596897353 Eh +E(C) : -2.518418233440 Eh +E(XC) : -59.588015130793 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.1430e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.3038e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.8600e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4822e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3698e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.0929e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 16.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028743366 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.896918546153 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000573182 0.000228961 -0.000260928 + 2 C : -0.000276679 0.000490666 -0.000275231 + 3 C : -0.000006933 0.000327889 0.000189328 + 4 C : 0.000388267 0.000458267 0.000162961 + 5 C : 0.000579535 0.000050088 0.000044319 + 6 C : 0.000473742 -0.000266154 -0.000329109 + 7 C : 0.000212304 -0.000561146 -0.000159671 + 8 C : -0.000042401 -0.000232747 0.000284697 + 9 C : -0.000361739 -0.000340306 0.000358519 + 10 C : -0.000602272 -0.000122905 0.000022441 + 11 H : -0.000118425 0.000047210 -0.000079854 + 12 H : -0.000082376 0.000120846 -0.000122206 + 13 H : -0.000076291 0.000157870 -0.000064039 + 14 H : -0.000016431 0.000122008 0.000097235 + 15 H : 0.000100468 0.000123829 0.000084962 + 16 H : 0.000092973 0.000135339 0.000013470 + 17 H : 0.000136630 0.000027659 -0.000010241 + 18 H : 0.000147024 0.000005744 0.000025612 + 19 H : 0.000101340 -0.000078628 -0.000076432 + 20 H : 0.000136235 -0.000061835 -0.000119722 + 21 H : 0.000038899 -0.000154064 -0.000084301 + 22 H : 0.000058641 -0.000178679 -0.000026977 + 23 H : 0.000012348 -0.000079530 0.000130155 + 24 H : -0.000095982 -0.000069766 0.000126949 + 25 H : -0.000086024 -0.000112960 0.000074362 + 26 H : -0.000139673 -0.000037655 -0.000006301 + +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 ... 0.0019597247 +RMS gradient ... 0.0002218951 +MAX gradient ... 0.0006022718 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000959366 0.001080623 0.000753845 + 2 C : -0.000573197 -0.002262076 -0.001642339 + 3 C : -0.000846427 -0.001079246 -0.000059962 + 4 C : 0.000681417 -0.000493798 0.000909652 + 5 C : -0.000399570 -0.000782247 0.000384974 + 6 C : -0.001638520 -0.000041750 0.000506957 + 7 C : 0.001071821 -0.000021381 -0.001545817 + 8 C : -0.000940331 0.001634163 -0.000947813 + 9 C : 0.000009789 0.000702163 0.000876701 + 10 C : -0.000317260 -0.000032198 -0.000235800 + 11 H : -0.000024021 -0.000295237 -0.000306160 + 12 H : 0.000207196 0.000470241 0.000285088 + 13 H : 0.000325403 0.000302749 0.000356449 + 14 H : 0.000007139 -0.000570914 0.000189614 + 15 H : 0.000436664 0.001141405 -0.000574659 + 16 H : -0.000033032 0.000267138 0.000208878 + 17 H : 0.000015414 0.000130212 0.000130298 + 18 H : 0.000409431 0.000018688 0.000050852 + 19 H : -0.000147357 -0.000232430 -0.000231738 + 20 H : 0.000069877 0.000306669 0.000020507 + 21 H : 0.000265385 0.000138119 0.000111132 + 22 H : 0.000060823 0.000110956 0.000300939 + 23 H : 0.000460664 0.000295670 0.000067718 + 24 H : -0.000184821 -0.000594292 0.000090979 + 25 H : 0.000122078 -0.000026111 0.000232808 + 26 H : 0.000002069 -0.000167117 0.000066897 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0006659071 0.0001098950 0.0002285261 + +Norm of the Cartesian gradient ... 0.0056648896 +RMS gradient ... 0.0006414224 +MAX gradient ... 0.0022620757 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.343 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.075 sec ( 5.6%) +RI-J Coulomb gradient .... 0.269 sec ( 20.0%) +XC gradient .... 0.959 sec ( 71.5%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.896918546 Eh +Current gradient norm .... 0.005664890 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.989117404 +Lowest eigenvalues of augmented Hessian: + -0.000164280 0.002053144 0.002973260 0.008661623 0.014175265 +Length of the computed step .... 0.148747138 +The final length of the internal step .... 0.148747138 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0124388606 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0304963955 RMS(Int)= 0.0123770421 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000083958 +Previously predicted energy change .... -0.000458882 +Actually observed energy change .... -0.000330909 +Ratio of predicted to observed change .... 0.721120131 +New trust radius .... 0.466666667 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0003309091 0.0000050000 NO + RMS gradient 0.0003611095 0.0001000000 NO + MAX gradient 0.0016429620 0.0003000000 NO + RMS step 0.0124388606 0.0020000000 NO + MAX step 0.0328855088 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0032 Max(Angles) 0.39 + Max(Dihed) 1.88 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) 1.5030 -0.000815 0.0010 1.5040 + 2. B(C 2,C 1) 1.5416 -0.000118 -0.0001 1.5415 + 3. B(C 3,C 2) 1.5560 0.000894 0.0000 1.5560 + 4. B(C 4,C 3) 1.5414 -0.000097 -0.0002 1.5412 + 5. B(C 5,C 4) 1.5332 0.000131 -0.0004 1.5328 + 6. B(C 6,C 5) 1.5453 -0.001550 0.0032 1.5485 + 7. B(C 7,C 2) 1.5414 -0.001643 0.0017 1.5431 + 8. B(C 7,C 6) 1.5482 0.000448 -0.0021 1.5461 + 9. B(C 8,C 7) 1.5376 0.000117 0.0008 1.5384 + 10. B(C 9,C 8) 1.5073 0.000047 -0.0002 1.5071 + 11. B(C 9,C 0) 1.3493 0.000182 0.0001 1.3494 + 12. B(H 10,C 0) 1.1039 0.000111 -0.0002 1.1037 + 13. B(H 11,C 1) 1.1148 -0.000239 0.0008 1.1155 + 14. B(H 12,C 1) 1.1138 0.000257 -0.0007 1.1131 + 15. B(H 13,C 2) 1.1119 -0.000106 0.0001 1.1120 + 16. B(H 14,C 3) 1.1102 0.000159 -0.0003 1.1098 + 17. B(H 15,C 3) 1.1124 0.000032 -0.0002 1.1121 + 18. B(H 16,C 4) 1.1101 0.000017 -0.0000 1.1101 + 19. B(H 17,C 4) 1.1123 0.000136 -0.0001 1.1121 + 20. B(H 18,C 5) 1.1099 0.000126 -0.0003 1.1096 + 21. B(H 19,C 5) 1.1121 0.000131 -0.0001 1.1120 + 22. B(H 20,C 6) 1.1100 -0.000271 0.0005 1.1105 + 23. B(H 21,C 6) 1.1108 0.000006 -0.0001 1.1107 + 24. B(H 22,C 7) 1.1121 0.000244 -0.0005 1.1116 + 25. B(H 23,C 8) 1.1150 -0.000008 0.0000 1.1151 + 26. B(H 24,C 8) 1.1134 0.000013 0.0000 1.1135 + 27. B(H 25,C 9) 1.1037 0.000061 0.0000 1.1037 + 28. A(C 1,C 0,H 10) 117.57 0.000038 0.14 117.70 + 29. A(C 9,C 0,H 10) 119.26 -0.000202 0.05 119.31 + 30. A(C 1,C 0,C 9) 123.18 0.000160 -0.19 122.98 + 31. A(H 11,C 1,H 12) 104.22 0.000039 0.10 104.33 + 32. A(C 2,C 1,H 12) 109.00 -0.000597 0.29 109.29 + 33. A(C 2,C 1,H 11) 110.55 -0.000205 -0.17 110.38 + 34. A(C 0,C 1,H 11) 109.94 0.000606 -0.28 109.65 + 35. A(C 0,C 1,C 2) 112.86 0.000002 -0.07 112.79 + 36. A(C 0,C 1,H 12) 109.92 0.000148 0.14 110.05 + 37. A(C 7,C 2,H 13) 106.94 -0.000451 0.18 107.12 + 38. A(C 1,C 2,H 13) 106.74 0.000507 -0.21 106.53 + 39. A(C 3,C 2,H 13) 108.81 -0.000012 -0.01 108.80 + 40. A(C 1,C 2,C 7) 110.14 -0.000282 0.09 110.23 + 41. A(C 1,C 2,C 3) 112.85 -0.000173 -0.13 112.73 + 42. A(C 3,C 2,C 7) 111.08 0.000400 0.06 111.14 + 43. A(H 14,C 3,H 15) 105.14 -0.000636 0.39 105.53 + 44. A(C 4,C 3,H 15) 109.18 0.000264 0.03 109.21 + 45. A(C 2,C 3,H 14) 110.76 0.000661 -0.20 110.56 + 46. A(C 2,C 3,C 4) 112.89 -0.000556 -0.15 112.74 + 47. A(C 4,C 3,H 14) 109.82 0.000271 -0.23 109.59 + 48. A(C 2,C 3,H 15) 108.74 -0.000016 0.20 108.94 + 49. A(C 5,C 4,H 16) 110.71 0.000129 -0.00 110.71 + 50. A(C 3,C 4,H 16) 109.80 -0.000170 0.21 110.01 + 51. A(C 3,C 4,C 5) 110.98 -0.000428 0.03 111.02 + 52. A(H 16,C 4,H 17) 105.57 -0.000269 0.03 105.59 + 53. A(C 5,C 4,H 17) 109.38 0.000410 -0.09 109.29 + 54. A(C 3,C 4,H 17) 110.27 0.000347 -0.17 110.10 + 55. A(C 4,C 5,C 6) 111.52 0.000451 -0.20 111.32 + 56. A(H 18,C 5,H 19) 105.53 -0.000032 -0.01 105.53 + 57. A(C 6,C 5,H 19) 110.35 0.000185 -0.09 110.26 + 58. A(C 4,C 5,H 19) 108.23 -0.000227 0.09 108.32 + 59. A(C 6,C 5,H 18) 110.28 -0.000353 0.26 110.54 + 60. A(C 4,C 5,H 18) 110.73 -0.000048 -0.05 110.68 + 61. A(H 20,C 6,H 21) 105.95 0.000410 -0.19 105.76 + 62. A(C 5,C 6,H 21) 110.26 0.000031 0.23 110.49 + 63. A(C 7,C 6,H 20) 109.52 -0.000148 0.05 109.57 + 64. A(C 5,C 6,H 20) 110.10 0.000142 0.07 110.17 + 65. A(C 7,C 6,H 21) 107.97 -0.000353 0.06 108.03 + 66. A(C 5,C 6,C 7) 112.79 -0.000062 -0.21 112.57 + 67. A(C 8,C 7,H 22) 107.94 0.000599 -0.14 107.80 + 68. A(C 6,C 7,H 22) 107.73 -0.000078 0.01 107.74 + 69. A(C 2,C 7,H 22) 107.20 -0.000629 0.23 107.44 + 70. A(C 6,C 7,C 8) 112.02 0.000015 -0.05 111.98 + 71. A(C 2,C 7,C 8) 110.74 0.000452 0.06 110.80 + 72. A(C 2,C 7,C 6) 111.00 -0.000377 -0.10 110.89 + 73. A(H 23,C 8,H 24) 104.56 -0.000452 0.06 104.62 + 74. A(C 7,C 8,C 9) 112.44 -0.000488 0.33 112.78 + 75. A(C 9,C 8,H 24) 109.74 0.000294 -0.05 109.70 + 76. A(C 7,C 8,H 24) 109.81 -0.000015 0.04 109.85 + 77. A(C 9,C 8,H 23) 109.50 0.000388 -0.23 109.27 + 78. A(C 7,C 8,H 23) 110.48 0.000284 -0.17 110.32 + 79. A(C 0,C 9,C 8) 123.11 -0.000251 0.15 123.26 + 80. A(C 8,C 9,H 25) 117.46 -0.000033 -0.09 117.37 + 81. A(C 0,C 9,H 25) 119.42 0.000284 -0.06 119.36 + 82. D(C 2,C 1,C 0,H 10) 166.21 0.000133 -1.23 164.98 + 83. D(H 11,C 1,C 0,H 10) -69.86 0.000324 -1.73 -71.59 + 84. D(H 11,C 1,C 0,C 9) 109.51 -0.000042 -1.30 108.21 + 85. D(C 2,C 1,C 0,C 9) -14.42 -0.000233 -0.80 -15.22 + 86. D(H 12,C 1,C 0,C 9) -136.33 0.000427 -1.23 -137.56 + 87. D(C 7,C 2,C 1,H 12) 166.89 0.000089 0.66 167.56 + 88. D(C 3,C 2,C 1,C 0) 169.24 0.000509 0.38 169.61 + 89. D(C 3,C 2,C 1,H 11) 45.65 -0.000131 0.94 46.59 + 90. D(C 7,C 2,C 1,H 11) -79.12 -0.000312 0.87 -78.24 + 91. D(C 3,C 2,C 1,H 12) -68.34 0.000270 0.73 -67.61 + 92. D(C 7,C 2,C 1,C 0) 44.47 0.000328 0.31 44.78 + 93. D(H 14,C 3,C 2,C 1) 132.95 -0.000017 -1.13 131.82 + 94. D(C 4,C 3,C 2,C 7) 20.83 0.000238 -1.61 19.22 + 95. D(C 4,C 3,C 2,C 1) -103.43 0.000432 -1.68 -105.10 + 96. D(C 4,C 3,C 2,H 13) 138.29 -0.000086 -1.34 136.95 + 97. D(H 14,C 3,C 2,H 13) 14.67 -0.000535 -0.79 13.88 + 98. D(H 14,C 3,C 2,C 7) -102.80 -0.000210 -1.06 -103.86 + 99. D(H 16,C 4,C 3,H 14) -74.02 0.000389 0.44 -73.58 + 100. D(C 5,C 4,C 3,H 15) -81.96 0.000167 0.63 -81.33 + 101. D(H 16,C 4,C 3,C 2) 161.84 -0.000276 0.97 162.81 + 102. D(C 5,C 4,C 3,H 14) 163.25 0.000631 0.28 163.53 + 103. D(C 5,C 4,C 3,C 2) 39.11 -0.000034 0.81 39.92 + 104. D(H 16,C 4,C 3,H 15) 40.77 -0.000075 0.79 41.56 + 105. D(H 18,C 5,C 4,H 17) -63.49 0.000183 0.51 -62.99 + 106. D(H 18,C 5,C 4,H 16) 52.42 0.000173 0.49 52.91 + 107. D(H 18,C 5,C 4,C 3) 174.62 -0.000249 0.77 175.39 + 108. D(C 6,C 5,C 4,H 17) 59.71 0.000013 0.68 60.39 + 109. D(C 6,C 5,C 4,H 16) 175.63 0.000004 0.66 176.29 + 110. D(C 6,C 5,C 4,C 3) -62.18 -0.000418 0.95 -61.23 + 111. D(C 7,C 6,C 5,H 18) 144.85 0.000375 -1.84 143.01 + 112. D(C 7,C 6,C 5,C 4) 21.39 0.000372 -1.83 19.55 + 113. D(H 20,C 6,C 5,H 19) 23.72 0.000105 -1.80 21.92 + 114. D(H 20,C 6,C 5,H 18) -92.49 0.000244 -1.88 -94.37 + 115. D(H 20,C 6,C 5,C 4) 144.05 0.000241 -1.87 142.18 + 116. D(C 7,C 6,C 5,H 19) -98.95 0.000236 -1.76 -100.70 + 117. D(C 8,C 7,C 6,H 20) 40.08 0.000367 0.89 40.97 + 118. D(C 8,C 7,C 6,C 5) 163.07 0.000399 0.87 163.94 + 119. D(C 2,C 7,C 6,H 21) 160.79 -0.000168 1.11 161.90 + 120. D(C 2,C 7,C 6,H 20) -84.28 0.000047 0.94 -83.34 + 121. D(C 2,C 7,C 6,C 5) 38.71 0.000079 0.92 39.63 + 122. D(C 8,C 7,C 2,H 13) 54.93 -0.000336 0.76 55.69 + 123. D(C 8,C 7,C 2,C 3) 173.53 -0.000401 0.90 174.43 + 124. D(C 8,C 7,C 2,C 1) -60.69 -0.000542 0.85 -59.84 + 125. D(C 6,C 7,C 2,H 13) -179.98 -0.000260 0.64 -179.34 + 126. D(C 6,C 7,C 2,C 3) -61.38 -0.000325 0.79 -60.60 + 127. D(C 8,C 7,C 6,H 21) -74.85 0.000151 1.06 -73.79 + 128. D(C 6,C 7,C 2,C 1) 64.40 -0.000465 0.74 65.13 + 129. D(H 23,C 8,C 7,H 22) 39.48 -0.000139 -0.99 38.49 + 130. D(H 23,C 8,C 7,C 6) 157.91 0.000156 -1.09 156.82 + 131. D(H 23,C 8,C 7,C 2) -77.58 0.000015 -1.23 -78.81 + 132. D(C 9,C 8,C 7,H 22) 162.16 0.000226 -1.20 160.96 + 133. D(C 9,C 8,C 7,C 6) -79.41 0.000520 -1.29 -80.70 + 134. D(C 9,C 8,C 7,C 2) 45.09 0.000379 -1.43 43.66 + 135. D(H 25,C 9,C 8,H 23) -71.75 0.000238 1.16 -70.59 + 136. D(H 25,C 9,C 8,C 7) 165.02 -0.000071 1.33 166.35 + 137. D(C 0,C 9,C 8,H 24) -137.27 0.000220 0.68 -136.60 + 138. D(C 0,C 9,C 8,H 23) 108.49 0.000385 0.76 109.25 + 139. D(C 0,C 9,C 8,C 7) -14.74 0.000076 0.92 -13.81 + 140. D(H 25,C 9,C 0,H 10) -1.43 -0.000049 0.21 -1.22 + 141. D(H 25,C 9,C 0,C 1) 179.22 0.000321 -0.23 178.99 + 142. D(C 8,C 9,C 0,H 10) 178.33 -0.000200 0.62 178.95 + 143. D(C 8,C 9,C 0,C 1) -1.03 0.000171 0.18 -0.85 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.639 %) +Internal coordinates : 0.000 s ( 1.278 %) +B/P matrices and projection : 0.002 s (41.696 %) +Hessian update/contruction : 0.000 s ( 8.382 %) +Making the step : 0.002 s (32.153 %) +Converting the step to Cartesian: 0.000 s ( 3.233 %) +Storing new data : 0.000 s ( 0.542 %) +Checking convergence : 0.000 s ( 0.774 %) +Final printing : 0.001 s (11.305 %) +Total time : 0.005 s + +Time for energy+gradient : 6.889 s +Time for complete geometry iter : 7.416 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 26 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.294750 0.610946 -0.694093 + C -0.948111 1.280218 -0.687019 + C -0.094177 0.898007 0.538700 + C 1.378653 1.384021 0.416353 + C 2.364248 0.244479 0.094866 + C 1.767897 -0.734355 -0.922893 + C 0.482242 -1.407061 -0.382134 + C -0.162070 -0.624870 0.785837 + C -1.611389 -1.072931 1.042533 + C -2.595672 -0.443437 0.091403 + H -3.061872 1.009490 -1.380255 + H -0.403328 1.037294 -1.629692 + H -1.072836 2.385907 -0.717607 + H -0.562382 1.392307 1.417881 + H 1.695746 1.897598 1.347708 + H 1.438141 2.154763 -0.383199 + H 3.319745 0.665836 -0.281607 + H 2.626094 -0.306925 1.024516 + H 2.516110 -1.502171 -1.208974 + H 1.544876 -0.173564 -1.856887 + H -0.259516 -1.526316 -1.199917 + H 0.705703 -2.434466 -0.024277 + H 0.427350 -0.839416 1.703563 + H -1.909938 -0.835947 2.090424 + H -1.681095 -2.182117 0.974391 + H -3.609670 -0.877290 0.049870 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.336448 1.154520 -1.311646 + 1 C 6.0000 0 12.011 -1.791670 2.419262 -1.298278 + 2 C 6.0000 0 12.011 -0.177968 1.696988 1.017995 + 3 C 6.0000 0 12.011 2.605277 2.615420 0.786793 + 4 C 6.0000 0 12.011 4.467781 0.461999 0.179271 + 5 C 6.0000 0 12.011 3.340841 -1.387730 -1.744015 + 6 C 6.0000 0 12.011 0.911305 -2.658960 -0.722128 + 7 C 6.0000 0 12.011 -0.306267 -1.180833 1.485016 + 8 C 6.0000 0 12.011 -3.045083 -2.027546 1.970102 + 9 C 6.0000 0 12.011 -4.905109 -0.837975 0.172726 + 10 H 1.0000 0 1.008 -5.786099 1.907661 -2.608303 + 11 H 1.0000 0 1.008 -0.762180 1.960202 -3.079672 + 12 H 1.0000 0 1.008 -2.027366 4.508711 -1.356080 + 13 H 1.0000 0 1.008 -1.062748 2.631078 2.679406 + 14 H 1.0000 0 1.008 3.204495 3.585941 2.546799 + 15 H 1.0000 0 1.008 2.717693 4.071911 -0.724140 + 16 H 1.0000 0 1.008 6.273410 1.258248 -0.532160 + 17 H 1.0000 0 1.008 4.962598 -0.580004 1.936054 + 18 H 1.0000 0 1.008 4.754758 -2.838692 -2.284630 + 19 H 1.0000 0 1.008 2.919392 -0.327989 -3.509009 + 20 H 1.0000 0 1.008 -0.490414 -2.884319 -2.267515 + 21 H 1.0000 0 1.008 1.333585 -4.600473 -0.045877 + 22 H 1.0000 0 1.008 0.807574 -1.586266 3.219268 + 23 H 1.0000 0 1.008 -3.609260 -1.579711 3.950329 + 24 H 1.0000 0 1.008 -3.176810 -4.123604 1.841331 + 25 H 1.0000 0 1.008 -6.821288 -1.657838 0.094240 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.503799040390 0.00000000 0.00000000 + C 2 1 0 1.541971175608 112.91346339 0.00000000 + C 3 2 1 1.555765582484 112.60190666 169.75099057 + C 4 3 2 1.540553647177 113.01641989 254.88990829 + C 5 4 3 1.532835578785 111.22375845 40.01156636 + C 6 5 4 1.548503425070 111.62662569 298.69896295 + C 3 2 1 1.544293058714 110.32211608 44.81724051 + C 8 3 2 1.538563375611 110.81155609 300.14887084 + C 1 2 3 1.348807431457 123.02143119 344.80516637 + H 1 2 3 1.103690230255 117.68611378 164.96520578 + H 2 1 3 1.115541391972 109.65937512 123.46275315 + H 2 1 3 1.113121844396 109.97523606 237.65789596 + H 3 2 1 1.111983299901 106.56620982 288.93644910 + H 4 3 2 1.109833674733 110.42908655 131.78272598 + H 4 3 2 1.112144144450 108.88514401 16.38342544 + H 5 4 3 1.110067303712 109.91856720 162.86285137 + H 5 4 3 1.112141092666 110.05568268 278.76971952 + H 6 5 4 1.109597349568 110.53188539 175.35290256 + H 6 5 4 1.112012243747 108.28047349 60.22010451 + H 7 6 5 1.110493719377 110.12433733 142.29749087 + H 7 6 5 1.110655799198 110.32424573 258.72153128 + H 8 3 2 1.111605583316 107.40583569 182.65172432 + H 9 8 3 1.115064565881 110.31061670 281.23152828 + H 9 8 3 1.113461277745 109.80768478 166.43240233 + H 10 1 2 1.103696372343 119.36299321 178.94284716 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.841768346790 0.00000000 0.00000000 + C 2 1 0 2.913903228299 112.91346339 0.00000000 + C 3 2 1 2.939970879474 112.60190666 169.75099057 + C 4 3 2 2.911224487779 113.01641989 254.88990829 + C 5 4 3 2.896639452235 111.22375845 40.01156636 + C 6 5 4 2.926247390821 111.62662569 298.69896295 + C 3 2 1 2.918290951485 110.32211608 44.81724051 + C 8 3 2 2.907463419586 110.81155609 300.14887084 + C 1 2 3 2.548876652852 123.02143119 344.80516637 + H 1 2 3 2.085672271867 117.68611378 164.96520578 + H 2 1 3 2.108067721880 109.65937512 123.46275315 + H 2 1 3 2.103495439594 109.97523606 237.65789596 + H 3 2 1 2.101343902307 106.56620982 288.93644910 + H 4 3 2 2.097281699449 110.42908655 131.78272598 + H 4 3 2 2.101647854455 108.88514401 16.38342544 + H 5 4 3 2.097723194236 109.91856720 162.86285137 + H 5 4 3 2.101642087419 110.05568268 278.76971952 + H 6 5 4 2.096835109609 110.53188539 175.35290256 + H 6 5 4 2.101398598250 108.28047349 60.22010451 + H 7 6 5 2.098529003062 110.12433733 142.29749087 + H 7 6 5 2.098835289535 110.32424573 258.72153128 + H 8 3 2 2.100630121405 107.40583569 182.65172432 + H 9 8 3 2.107166651155 110.31061670 281.23152828 + H 9 8 3 2.104136875664 109.80768478 166.43240233 + H 10 1 2 2.085683878731 119.36299321 178.94284716 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5581 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 14065 + la=0 lb=0: 1869 shell pairs + la=1 lb=0: 2105 shell pairs + la=1 lb=1: 620 shell pairs + la=2 lb=0: 592 shell pairs + la=2 lb=1: 341 shell pairs + la=2 lb=2: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.77 + MB left = 4085.23 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 559.958149578381 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.395e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110201 +Total number of batches ... 1736 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4238 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.4 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8674434346274893 0.00e+00 3.36e-04 2.44e-03 7.45e-03 0.700 0.2 + 2 -389.8676855367425560 -2.42e-04 3.07e-04 2.23e-03 5.77e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8678727703564846 -1.87e-04 2.39e-04 1.68e-03 4.18e-03 0.700 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -389.8680058896571836 -1.33e-04 5.92e-04 4.05e-03 2.97e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 5 -389.8683177703459251 -3.12e-04 4.46e-05 2.26e-04 1.03e-04 0.2 + 6 -389.8683180410730529 -2.71e-07 8.40e-06 7.18e-05 7.48e-06 0.2 + 7 -389.8683180312756349 9.80e-09 4.78e-06 3.88e-05 1.90e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86831804618919 Eh -10608.85628 eV + +Components: +Nuclear Repulsion : 559.95814957838115 Eh 15237.23590 eV +Electronic Energy : -949.82646762457034 Eh -25846.09217 eV +One Electron Energy: -1635.65638540422606 Eh -44508.47301 eV +Two Electron Energy: 685.82991777965572 Eh 18662.38084 eV + +Virial components: +Potential Energy : -774.83319696580224 Eh -21084.28319 eV +Kinetic Energy : 384.96487891961311 Eh 10475.42692 eV +Virial Ratio : 2.01273736747190 + +DFT components: +N(Alpha) : 38.000052437249 electrons +N(Beta) : 38.000052437249 electrons +N(Total) : 76.000104874498 electrons +E(X) : -57.068583433329 Eh +E(C) : -2.518021764573 Eh +E(XC) : -59.586605197901 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -9.7974e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.8768e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.7755e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9711e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9012e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5576e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 2 sec +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 16.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028673279 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.896991325190 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.0 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000570726 0.000231584 -0.000255910 + 2 C : -0.000278931 0.000491982 -0.000273362 + 3 C : -0.000007140 0.000328347 0.000188198 + 4 C : 0.000386061 0.000460096 0.000157410 + 5 C : 0.000577936 0.000052586 0.000046466 + 6 C : 0.000474544 -0.000269188 -0.000323257 + 7 C : 0.000212358 -0.000561677 -0.000161341 + 8 C : -0.000041744 -0.000234642 0.000283109 + 9 C : -0.000359304 -0.000344640 0.000353174 + 10 C : -0.000600907 -0.000121118 0.000024206 + 11 H : -0.000117617 0.000047667 -0.000077406 + 12 H : -0.000083935 0.000121129 -0.000121856 + 13 H : -0.000075341 0.000156513 -0.000063707 + 14 H : -0.000015836 0.000122190 0.000096818 + 15 H : 0.000099988 0.000124444 0.000083323 + 16 H : 0.000092406 0.000135249 0.000011311 + 17 H : 0.000135563 0.000027830 -0.000009811 + 18 H : 0.000146540 0.000006868 0.000026235 + 19 H : 0.000101253 -0.000077998 -0.000074098 + 20 H : 0.000135371 -0.000062883 -0.000119254 + 21 H : 0.000039901 -0.000154279 -0.000085641 + 22 H : 0.000057369 -0.000177900 -0.000027349 + 23 H : 0.000011837 -0.000080396 0.000129897 + 24 H : -0.000095440 -0.000071206 0.000126077 + 25 H : -0.000085442 -0.000113539 0.000072163 + 26 H : -0.000138764 -0.000037020 -0.000005396 + +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 ... 0.0019561319 +RMS gradient ... 0.0002214883 +MAX gradient ... 0.0006009067 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000382735 0.000397871 0.000132162 + 2 C : -0.000557809 -0.000414269 -0.000614111 + 3 C : -0.000189061 -0.000766712 0.000245144 + 4 C : 0.000279818 0.000054498 0.000099227 + 5 C : -0.000240307 -0.000181311 0.000041572 + 6 C : -0.000243439 -0.000113039 0.000304081 + 7 C : 0.000071536 -0.000098824 -0.000412397 + 8 C : -0.000006381 0.000523826 -0.000100825 + 9 C : -0.000067126 0.000234397 0.000049531 + 10 C : -0.000119242 0.000073750 -0.000101275 + 11 H : -0.000104946 -0.000170200 -0.000016730 + 12 H : 0.000126098 0.000049478 0.000144312 + 13 H : 0.000132449 0.000100628 0.000091159 + 14 H : -0.000032693 -0.000178798 0.000007435 + 15 H : 0.000111069 0.000428157 -0.000305925 + 16 H : 0.000060328 0.000104795 0.000018176 + 17 H : 0.000050620 -0.000016801 0.000052914 + 18 H : 0.000164327 0.000042644 0.000011766 + 19 H : 0.000002714 0.000056475 -0.000161751 + 20 H : 0.000183879 0.000135484 0.000097455 + 21 H : 0.000002296 0.000010342 0.000055055 + 22 H : -0.000078951 0.000131804 0.000243966 + 23 H : 0.000148218 -0.000043632 -0.000031209 + 24 H : -0.000053171 -0.000354513 0.000015856 + 25 H : 0.000002716 -0.000032933 0.000032047 + 26 H : -0.000025678 0.000026884 0.000102366 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0005892785 0.0000531843 0.0003552236 + +Norm of the Cartesian gradient ... 0.0018993071 +RMS gradient ... 0.0002150542 +MAX gradient ... 0.0007667118 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.398 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.073 sec ( 5.2%) +RI-J Coulomb gradient .... 0.270 sec ( 19.3%) +XC gradient .... 1.011 sec ( 72.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.896991325 Eh +Current gradient norm .... 0.001899307 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.467 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997526286 +Lowest eigenvalues of augmented Hessian: + -0.000034407 0.002424437 0.003607884 0.008895163 0.014807159 +Length of the computed step .... 0.070468766 +The final length of the internal step .... 0.070468766 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0058928943 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0132930580 RMS(Int)= 0.0058819242 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000017289 +Previously predicted energy change .... -0.000083958 +Actually observed energy change .... -0.000072779 +Ratio of predicted to observed change .... 0.866854346 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000727790 0.0000050000 NO + RMS gradient 0.0001265009 0.0001000000 NO + MAX gradient 0.0005520951 0.0003000000 NO + RMS step 0.0058928943 0.0020000000 NO + MAX step 0.0141299467 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.19 + Max(Dihed) 0.81 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) 1.5038 -0.000282 0.0003 1.5041 + 2. B(C 2,C 1) 1.5420 0.000240 -0.0001 1.5419 + 3. B(C 3,C 2) 1.5558 0.000552 -0.0010 1.5548 + 4. B(C 4,C 3) 1.5406 0.000027 0.0003 1.5409 + 5. B(C 5,C 4) 1.5328 -0.000086 -0.0002 1.5327 + 6. B(C 6,C 5) 1.5485 -0.000090 -0.0003 1.5482 + 7. B(C 7,C 2) 1.5443 -0.000420 0.0010 1.5453 + 8. B(C 7,C 6) 1.5463 -0.000083 0.0003 1.5466 + 9. B(C 8,C 7) 1.5386 0.000177 -0.0005 1.5381 + 10. B(C 9,C 8) 1.5066 0.000063 -0.0000 1.5065 + 11. B(C 9,C 0) 1.3488 -0.000002 -0.0002 1.3486 + 12. B(H 10,C 0) 1.1037 0.000022 -0.0000 1.1037 + 13. B(H 11,C 1) 1.1155 -0.000076 0.0001 1.1157 + 14. B(H 12,C 1) 1.1131 0.000087 -0.0001 1.1131 + 15. B(H 13,C 2) 1.1120 -0.000058 0.0001 1.1121 + 16. B(H 14,C 3) 1.1098 -0.000023 0.0000 1.1099 + 17. B(H 15,C 3) 1.1121 0.000056 -0.0000 1.1121 + 18. B(H 16,C 4) 1.1101 0.000018 -0.0001 1.1100 + 19. B(H 17,C 4) 1.1121 0.000030 -0.0000 1.1121 + 20. B(H 18,C 5) 1.1096 0.000004 -0.0000 1.1096 + 21. B(H 19,C 5) 1.1120 -0.000047 0.0000 1.1120 + 22. B(H 20,C 6) 1.1105 -0.000037 0.0001 1.1106 + 23. B(H 21,C 6) 1.1107 -0.000062 0.0001 1.1107 + 24. B(H 22,C 7) 1.1116 0.000059 -0.0001 1.1115 + 25. B(H 23,C 8) 1.1151 -0.000051 0.0001 1.1151 + 26. B(H 24,C 8) 1.1135 0.000033 -0.0001 1.1134 + 27. B(H 25,C 9) 1.1037 0.000008 -0.0001 1.1036 + 28. A(C 1,C 0,H 10) 117.69 0.000170 -0.10 117.58 + 29. A(C 9,C 0,H 10) 119.29 -0.000192 0.04 119.33 + 30. A(C 1,C 0,C 9) 123.02 0.000021 0.06 123.08 + 31. A(H 11,C 1,H 12) 104.35 0.000038 -0.05 104.30 + 32. A(C 2,C 1,H 12) 109.28 -0.000194 0.07 109.34 + 33. A(C 2,C 1,H 11) 110.32 -0.000137 0.08 110.40 + 34. A(C 0,C 1,H 11) 109.66 0.000241 -0.09 109.57 + 35. A(C 0,C 1,C 2) 112.91 0.000006 0.05 112.97 + 36. A(C 0,C 1,H 12) 109.98 0.000047 -0.07 109.90 + 37. A(C 7,C 2,H 13) 107.06 -0.000109 -0.01 107.05 + 38. A(C 1,C 2,H 13) 106.57 0.000034 0.01 106.57 + 39. A(C 3,C 2,H 13) 108.78 0.000043 -0.09 108.69 + 40. A(C 1,C 2,C 7) 110.32 -0.000040 0.02 110.34 + 41. A(C 1,C 2,C 3) 112.60 -0.000136 0.09 112.70 + 42. A(C 3,C 2,C 7) 111.24 0.000203 -0.04 111.20 + 43. A(H 14,C 3,H 15) 105.51 -0.000173 0.06 105.56 + 44. A(C 4,C 3,H 15) 109.17 0.000024 0.03 109.21 + 45. A(C 2,C 3,H 14) 110.43 0.000247 -0.17 110.26 + 46. A(C 2,C 3,C 4) 113.02 -0.000226 0.19 113.21 + 47. A(C 4,C 3,H 14) 109.55 0.000038 -0.10 109.45 + 48. A(C 2,C 3,H 15) 108.89 0.000092 -0.03 108.86 + 49. A(C 5,C 4,H 16) 110.61 -0.000006 0.01 110.63 + 50. A(C 3,C 4,H 16) 109.92 0.000000 -0.04 109.88 + 51. A(C 3,C 4,C 5) 111.22 -0.000108 0.10 111.32 + 52. A(H 16,C 4,H 17) 105.61 -0.000126 0.06 105.67 + 53. A(C 5,C 4,H 17) 109.27 0.000165 -0.08 109.19 + 54. A(C 3,C 4,H 17) 110.06 0.000077 -0.04 110.02 + 55. A(C 4,C 5,C 6) 111.63 0.000255 -0.03 111.60 + 56. A(H 18,C 5,H 19) 105.52 -0.000108 0.05 105.57 + 57. A(C 6,C 5,H 19) 110.24 0.000222 0.00 110.24 + 58. A(C 4,C 5,H 19) 108.28 -0.000307 0.07 108.35 + 59. A(C 6,C 5,H 18) 110.44 -0.000042 -0.07 110.37 + 60. A(C 4,C 5,H 18) 110.53 -0.000044 -0.02 110.51 + 61. A(H 20,C 6,H 21) 105.80 0.000197 0.01 105.81 + 62. A(C 5,C 6,H 21) 110.32 0.000171 -0.10 110.22 + 63. A(C 7,C 6,H 20) 109.40 -0.000022 -0.04 109.37 + 64. A(C 5,C 6,H 20) 110.12 0.000128 -0.06 110.07 + 65. A(C 7,C 6,H 21) 107.96 -0.000384 0.05 108.01 + 66. A(C 5,C 6,C 7) 112.95 -0.000081 0.14 113.09 + 67. A(C 8,C 7,H 22) 107.79 0.000167 0.03 107.82 + 68. A(C 6,C 7,H 22) 107.76 -0.000138 0.06 107.82 + 69. A(C 2,C 7,H 22) 107.41 -0.000016 -0.02 107.38 + 70. A(C 6,C 7,C 8) 111.79 -0.000035 -0.08 111.71 + 71. A(C 2,C 7,C 8) 110.81 0.000064 -0.04 110.77 + 72. A(C 2,C 7,C 6) 111.08 -0.000040 0.07 111.15 + 73. A(H 23,C 8,H 24) 104.62 -0.000122 0.08 104.71 + 74. A(C 7,C 8,C 9) 112.86 -0.000090 -0.07 112.79 + 75. A(C 9,C 8,H 24) 109.68 0.000005 0.03 109.71 + 76. A(C 7,C 8,H 24) 109.81 0.000038 0.04 109.85 + 77. A(C 9,C 8,H 23) 109.24 0.000089 -0.01 109.24 + 78. A(C 7,C 8,H 23) 110.31 0.000078 -0.06 110.25 + 79. A(C 0,C 9,C 8) 123.27 0.000004 -0.06 123.20 + 80. A(C 8,C 9,H 25) 117.37 -0.000043 0.07 117.44 + 81. A(C 0,C 9,H 25) 119.36 0.000039 -0.00 119.36 + 82. D(C 2,C 1,C 0,H 10) 164.97 0.000021 0.46 165.43 + 83. D(H 11,C 1,C 0,H 10) -71.57 0.000027 0.53 -71.05 + 84. D(H 11,C 1,C 0,C 9) 108.27 -0.000075 0.61 108.88 + 85. D(C 2,C 1,C 0,C 9) -15.19 -0.000081 0.55 -14.65 + 86. D(H 12,C 1,C 0,C 9) -137.54 0.000131 0.48 -137.06 + 87. D(C 7,C 2,C 1,H 12) 167.55 0.000032 -0.55 167.00 + 88. D(C 3,C 2,C 1,C 0) 169.75 0.000243 -0.51 169.24 + 89. D(C 3,C 2,C 1,H 11) 46.66 0.000027 -0.48 46.18 + 90. D(C 7,C 2,C 1,H 11) -78.28 -0.000107 -0.51 -78.79 + 91. D(C 3,C 2,C 1,H 12) -67.52 0.000166 -0.51 -68.03 + 92. D(C 7,C 2,C 1,C 0) 44.82 0.000109 -0.55 44.27 + 93. D(H 14,C 3,C 2,C 1) 131.78 -0.000169 0.74 132.53 + 94. D(C 4,C 3,C 2,C 7) 19.32 -0.000098 0.70 20.02 + 95. D(C 4,C 3,C 2,C 1) -105.11 -0.000098 0.64 -104.47 + 96. D(C 4,C 3,C 2,H 13) 137.00 -0.000086 0.62 137.62 + 97. D(H 14,C 3,C 2,H 13) 13.89 -0.000157 0.73 14.62 + 98. D(H 14,C 3,C 2,C 7) -103.79 -0.000169 0.81 -102.98 + 99. D(H 16,C 4,C 3,H 14) -73.54 0.000132 -0.70 -74.24 + 100. D(C 5,C 4,C 3,H 15) -81.32 0.000041 -0.70 -82.02 + 101. D(H 16,C 4,C 3,C 2) 162.86 -0.000057 -0.55 162.31 + 102. D(C 5,C 4,C 3,H 14) 163.60 0.000213 -0.73 162.87 + 103. D(C 5,C 4,C 3,C 2) 40.01 0.000024 -0.58 39.43 + 104. D(H 16,C 4,C 3,H 15) 41.53 -0.000040 -0.67 40.86 + 105. D(H 18,C 5,C 4,H 17) -62.95 0.000009 -0.02 -62.97 + 106. D(H 18,C 5,C 4,H 16) 52.90 -0.000050 0.01 52.92 + 107. D(H 18,C 5,C 4,C 3) 175.35 -0.000129 0.02 175.38 + 108. D(C 6,C 5,C 4,H 17) 60.40 0.000103 -0.14 60.26 + 109. D(C 6,C 5,C 4,H 16) 176.25 0.000045 -0.10 176.15 + 110. D(C 6,C 5,C 4,C 3) -61.30 -0.000034 -0.09 -61.39 + 111. D(C 7,C 6,C 5,H 18) 143.05 0.000072 0.52 143.57 + 112. D(C 7,C 6,C 5,C 4) 19.65 -0.000022 0.61 20.26 + 113. D(H 20,C 6,C 5,H 19) 21.92 0.000056 0.55 22.47 + 114. D(H 20,C 6,C 5,H 18) -94.31 0.000081 0.53 -93.77 + 115. D(H 20,C 6,C 5,C 4) 142.30 -0.000012 0.62 142.92 + 116. D(C 7,C 6,C 5,H 19) -100.73 0.000047 0.53 -100.20 + 117. D(C 8,C 7,C 6,H 20) 41.00 0.000010 -0.53 40.47 + 118. D(C 8,C 7,C 6,C 5) 164.05 0.000103 -0.53 163.52 + 119. D(C 2,C 7,C 6,H 21) 161.97 -0.000032 -0.49 161.48 + 120. D(C 2,C 7,C 6,H 20) -83.34 -0.000017 -0.47 -83.81 + 121. D(C 2,C 7,C 6,C 5) 39.71 0.000076 -0.46 39.24 + 122. D(C 8,C 7,C 2,H 13) 55.72 -0.000072 0.04 55.77 + 123. D(C 8,C 7,C 2,C 3) 174.44 0.000027 -0.09 174.35 + 124. D(C 8,C 7,C 2,C 1) -59.85 -0.000031 0.02 -59.84 + 125. D(C 6,C 7,C 2,H 13) -179.38 -0.000100 -0.05 -179.43 + 126. D(C 6,C 7,C 2,C 3) -60.66 -0.000001 -0.19 -60.85 + 127. D(C 8,C 7,C 6,H 21) -73.69 -0.000005 -0.56 -74.24 + 128. D(C 6,C 7,C 2,C 1) 65.05 -0.000059 -0.08 64.96 + 129. D(H 23,C 8,C 7,H 22) 38.49 -0.000013 0.59 39.08 + 130. D(H 23,C 8,C 7,C 6) 156.74 -0.000098 0.64 157.38 + 131. D(H 23,C 8,C 7,C 2) -78.77 -0.000129 0.63 -78.14 + 132. D(C 9,C 8,C 7,H 22) 161.00 0.000096 0.48 161.48 + 133. D(C 9,C 8,C 7,C 6) -80.76 0.000012 0.53 -80.23 + 134. D(C 9,C 8,C 7,C 2) 43.74 -0.000019 0.52 44.26 + 135. D(H 25,C 9,C 8,H 23) -70.59 0.000164 -0.67 -71.27 + 136. D(H 25,C 9,C 8,C 7) 166.31 0.000060 -0.54 165.77 + 137. D(C 0,C 9,C 8,H 24) -136.63 0.000098 -0.58 -137.21 + 138. D(C 0,C 9,C 8,H 23) 109.24 0.000192 -0.69 108.54 + 139. D(C 0,C 9,C 8,C 7) -13.86 0.000088 -0.56 -14.42 + 140. D(H 25,C 9,C 0,H 10) -1.22 -0.000032 0.08 -1.14 + 141. D(H 25,C 9,C 0,C 1) 178.94 0.000072 -0.01 178.93 + 142. D(C 8,C 9,C 0,H 10) 178.95 -0.000060 0.09 179.05 + 143. D(C 8,C 9,C 0,C 1) -0.88 0.000044 0.01 -0.88 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.309 %) +Internal coordinates : 0.000 s ( 0.390 %) +B/P matrices and projection : 0.002 s (26.090 %) +Hessian update/contruction : 0.000 s ( 5.772 %) +Making the step : 0.004 s (53.512 %) +Converting the step to Cartesian: 0.000 s ( 5.786 %) +Storing new data : 0.000 s ( 0.471 %) +Checking convergence : 0.000 s ( 0.592 %) +Final printing : 0.001 s ( 7.051 %) +Total time : 0.007 s + +Time for energy+gradient : 6.214 s +Time for complete geometry iter : 6.773 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 27 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.288595 0.605071 -0.701496 + C -0.945522 1.282054 -0.685658 + C -0.093206 0.899564 0.540985 + C 1.380035 1.381853 0.422326 + C 2.363772 0.243739 0.088347 + C 1.760279 -0.732168 -0.927951 + C 0.480862 -1.408159 -0.377167 + C -0.162491 -0.623724 0.790090 + C -1.612138 -1.069427 1.045843 + C -2.591650 -0.448350 0.084309 + H -3.051356 0.999298 -1.394973 + H -0.397654 1.046772 -1.628610 + H -1.077534 2.386932 -0.712643 + H -0.561262 1.395597 1.419411 + H 1.697981 1.882664 1.360354 + H 1.440900 2.162054 -0.367828 + H 3.316027 0.667254 -0.293724 + H 2.631867 -0.311633 1.013807 + H 2.506663 -1.498690 -1.222102 + H 1.527877 -0.169378 -1.858471 + H -0.263897 -1.535173 -1.191201 + H 0.712317 -2.432830 -0.016299 + H 0.426054 -0.837160 1.708562 + H -1.913986 -0.820124 2.090000 + H -1.682144 -2.179128 0.988682 + H -3.603200 -0.886905 0.034898 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.324817 1.143418 -1.325636 + 1 C 6.0000 0 12.011 -1.786778 2.422730 -1.295705 + 2 C 6.0000 0 12.011 -0.176135 1.699929 1.022313 + 3 C 6.0000 0 12.011 2.607889 2.611323 0.798081 + 4 C 6.0000 0 12.011 4.466881 0.460600 0.166951 + 5 C 6.0000 0 12.011 3.326445 -1.383597 -1.753573 + 6 C 6.0000 0 12.011 0.908697 -2.661034 -0.712743 + 7 C 6.0000 0 12.011 -0.307063 -1.178668 1.493053 + 8 C 6.0000 0 12.011 -3.046500 -2.020925 1.976358 + 9 C 6.0000 0 12.011 -4.897509 -0.847260 0.159321 + 10 H 1.0000 0 1.008 -5.766226 1.888400 -2.636117 + 11 H 1.0000 0 1.008 -0.751457 1.978112 -3.077627 + 12 H 1.0000 0 1.008 -2.036243 4.510648 -1.346699 + 13 H 1.0000 0 1.008 -1.060632 2.637297 2.682298 + 14 H 1.0000 0 1.008 3.208719 3.557720 2.570696 + 15 H 1.0000 0 1.008 2.722906 4.085691 -0.695095 + 16 H 1.0000 0 1.008 6.266382 1.260928 -0.555058 + 17 H 1.0000 0 1.008 4.973508 -0.588900 1.915818 + 18 H 1.0000 0 1.008 4.736907 -2.832114 -2.309438 + 19 H 1.0000 0 1.008 2.887269 -0.320079 -3.512002 + 20 H 1.0000 0 1.008 -0.498693 -2.901057 -2.251044 + 21 H 1.0000 0 1.008 1.346085 -4.597383 -0.030800 + 22 H 1.0000 0 1.008 0.805125 -1.582003 3.228714 + 23 H 1.0000 0 1.008 -3.616910 -1.549810 3.949528 + 24 H 1.0000 0 1.008 -3.178791 -4.117955 1.868338 + 25 H 1.0000 0 1.008 -6.809060 -1.676008 0.065947 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504127634049 0.00000000 0.00000000 + C 2 1 0 1.541879710256 112.97406994 0.00000000 + C 3 2 1 1.554710299132 112.71451416 169.20175198 + C 4 3 2 1.540968218033 113.10171385 255.51870294 + C 5 4 3 1.532794268846 111.25947651 39.41456158 + C 6 5 4 1.548300857739 111.55897592 298.63721678 + C 3 2 1 1.545076053101 110.36771530 44.28117162 + C 8 3 2 1.538030652579 110.77974388 300.15599180 + C 1 2 3 1.348713760455 123.09611852 345.33782582 + H 1 2 3 1.103688982335 117.57775344 165.42099644 + H 2 1 3 1.115650431056 109.55269968 123.53206688 + H 2 1 3 1.113064313659 109.91439732 237.58342694 + H 3 2 1 1.112096341075 106.56445307 288.36344258 + H 4 3 2 1.109863658571 110.29995222 132.53112590 + H 4 3 2 1.112098660364 108.88806278 17.13588323 + H 5 4 3 1.110014631759 109.90513487 162.31042597 + H 5 4 3 1.112110386355 110.02123176 278.27109374 + H 6 5 4 1.109581299936 110.53391978 175.39509027 + H 6 5 4 1.112029959712 108.35325854 60.16864559 + H 7 6 5 1.110607803685 110.07939940 142.89615327 + H 7 6 5 1.110743009020 110.25216057 259.25369795 + H 8 3 2 1.111544157962 107.38473489 182.65452241 + H 9 8 3 1.115135816196 110.24555148 281.84649319 + H 9 8 3 1.113374603000 109.84997470 166.95883895 + H 10 1 2 1.103631954692 119.35621581 178.93888273 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.842389298816 0.00000000 0.00000000 + C 2 1 0 2.913730383835 112.97406994 0.00000000 + C 3 2 1 2.937976682946 112.71451416 169.20175198 + C 4 3 2 2.912007913160 113.10171385 255.51870294 + C 5 4 3 2.896561387764 111.25947651 39.41456158 + C 6 5 4 2.925864594043 111.55897592 298.63721678 + C 3 2 1 2.919770596441 110.36771530 44.28117162 + C 8 3 2 2.906456718951 110.77974388 300.15599180 + C 1 2 3 2.548699640311 123.09611852 345.33782582 + H 1 2 3 2.085669913639 117.57775344 165.42099644 + H 2 1 3 2.108273775888 109.55269968 123.53206688 + H 2 1 3 2.103386722257 109.91439732 237.58342694 + H 3 2 1 2.101557519168 106.56445307 288.36344258 + H 4 3 2 2.097338360692 110.29995222 132.53112590 + H 4 3 2 2.101561901988 108.88806278 17.13588323 + H 5 4 3 2.097623658670 109.90513487 162.31042597 + H 5 4 3 2.101584060901 110.02123176 278.27109374 + H 6 5 4 2.096804780200 110.53391978 175.39509027 + H 6 5 4 2.101432076572 108.35325854 60.16864559 + H 7 6 5 2.098744591161 110.07939940 142.89615327 + H 7 6 5 2.099000092216 110.25216057 259.25369795 + H 8 3 2 2.100514044308 107.38473489 182.65452241 + H 9 8 3 2.107301294737 110.24555148 281.84649319 + H 9 8 3 2.103973084133 109.84997470 166.95883895 + H 10 1 2 2.085562147012 119.35621581 178.93888273 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5581 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 14073 + la=0 lb=0: 1869 shell pairs + la=1 lb=0: 2105 shell pairs + la=1 lb=1: 620 shell pairs + la=2 lb=0: 592 shell pairs + la=2 lb=1: 341 shell pairs + la=2 lb=2: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.77 + MB left = 4085.23 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.062769377037 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.396e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110198 +Total number of batches ... 1738 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4238 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.4 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8681575840765845 0.00e+00 1.46e-04 9.69e-04 3.87e-03 0.700 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -389.8682055965396103 -4.80e-05 4.42e-04 2.96e-03 3.00e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 3 -389.8683291880616935 -1.24e-04 9.71e-05 5.10e-04 1.61e-04 0.2 + 4 -389.8683307978951689 -1.61e-06 1.74e-05 1.67e-04 4.65e-05 0.2 + 5 -389.8683307144198125 8.35e-08 1.18e-05 1.32e-04 1.28e-04 0.2 + 6 -389.8683308209865572 -1.07e-07 6.46e-06 4.96e-05 1.50e-05 0.2 + 7 -389.8683308135921379 7.39e-09 3.77e-06 3.54e-05 1.23e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86833082669853 Eh -10608.85663 eV + +Components: +Nuclear Repulsion : 560.06276937703660 Eh 15240.08275 eV +Electronic Energy : -949.93110020373513 Eh -25848.93937 eV +One Electron Energy: -1635.86656023653313 Eh -44514.19216 eV +Two Electron Energy: 685.93546003279801 Eh 18665.25279 eV + +Virial components: +Potential Energy : -774.83337611080492 Eh -21084.28807 eV +Kinetic Energy : 384.96504528410634 Eh 10475.43144 eV +Virial Ratio : 2.01273696301173 + +DFT components: +N(Alpha) : 38.000068629042 electrons +N(Beta) : 38.000068629042 electrons +N(Total) : 76.000137258084 electrons +E(X) : -57.068706256716 Eh +E(C) : -2.518047213657 Eh +E(XC) : -59.586753470373 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.3944e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.5405e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.7697e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9953e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2295e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.6673e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 2.1 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 16.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028686002 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.897016829022 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.2 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000571594 0.000230485 -0.000258440 + 2 C : -0.000278752 0.000493286 -0.000272997 + 3 C : -0.000006897 0.000328912 0.000189392 + 4 C : 0.000387057 0.000459464 0.000159820 + 5 C : 0.000578769 0.000052076 0.000044243 + 6 C : 0.000474589 -0.000269348 -0.000325717 + 7 C : 0.000212489 -0.000562357 -0.000159190 + 8 C : -0.000042063 -0.000234047 0.000284694 + 9 C : -0.000360187 -0.000343303 0.000354450 + 10 C : -0.000601366 -0.000122728 0.000022085 + 11 H : -0.000117662 0.000047453 -0.000078302 + 12 H : -0.000083627 0.000121821 -0.000121819 + 13 H : -0.000075575 0.000156798 -0.000063523 + 14 H : -0.000015534 0.000122568 0.000097174 + 15 H : 0.000100257 0.000123924 0.000083862 + 16 H : 0.000092486 0.000135306 0.000012048 + 17 H : 0.000135772 0.000027818 -0.000010435 + 18 H : 0.000146565 0.000006615 0.000025436 + 19 H : 0.000101069 -0.000078034 -0.000074794 + 20 H : 0.000135582 -0.000062903 -0.000119945 + 21 H : 0.000039462 -0.000154364 -0.000084543 + 22 H : 0.000057817 -0.000177996 -0.000026816 + 23 H : 0.000011680 -0.000080237 0.000130545 + 24 H : -0.000095777 -0.000070618 0.000126082 + 25 H : -0.000085540 -0.000113177 0.000072785 + 26 H : -0.000139020 -0.000037415 -0.000006096 + +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 ... 0.0019587411 +RMS gradient ... 0.0002217838 +MAX gradient ... 0.0006013655 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000315865 0.000079865 0.000101682 + 2 C : -0.000435226 -0.000093209 -0.000304357 + 3 C : -0.000004416 -0.000240800 0.000020549 + 4 C : 0.000047759 -0.000194178 0.000087565 + 5 C : -0.000024618 -0.000181737 0.000106384 + 6 C : -0.000198999 -0.000110166 0.000188050 + 7 C : 0.000034820 -0.000039969 -0.000197428 + 8 C : -0.000000902 0.000196001 0.000099631 + 9 C : 0.000037637 0.000238558 -0.000035272 + 10 C : -0.000102578 0.000000481 -0.000127100 + 11 H : -0.000049598 -0.000091892 -0.000002406 + 12 H : 0.000071101 0.000070803 0.000012653 + 13 H : 0.000067590 0.000033671 0.000020211 + 14 H : 0.000005090 -0.000068791 0.000062854 + 15 H : 0.000012507 0.000323060 -0.000194523 + 16 H : 0.000014441 0.000044324 -0.000011027 + 17 H : 0.000009399 0.000013813 -0.000009369 + 18 H : 0.000071641 0.000027832 0.000008900 + 19 H : -0.000019643 0.000019714 -0.000100775 + 20 H : 0.000100121 0.000143621 0.000070392 + 21 H : -0.000026131 -0.000016367 -0.000021202 + 22 H : 0.000006800 0.000080637 0.000162040 + 23 H : 0.000092858 -0.000041589 -0.000051615 + 24 H : -0.000016513 -0.000209540 0.000035246 + 25 H : 0.000000562 -0.000028047 0.000002394 + 26 H : -0.000009567 0.000043903 0.000076523 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : -0.0006723667 0.0000973351 0.0003498321 + +Norm of the Cartesian gradient ... 0.0010754335 +RMS gradient ... 0.0001217689 +MAX gradient ... 0.0004352255 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.592 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.079 sec ( 4.9%) +RI-J Coulomb gradient .... 0.276 sec ( 17.3%) +XC gradient .... 1.194 sec ( 75.0%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.897016829 Eh +Current gradient norm .... 0.001075433 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996077690 +Lowest eigenvalues of augmented Hessian: + -0.000026797 0.001879907 0.003891849 0.007140177 0.013974349 +Length of the computed step .... 0.088831391 +The final length of the internal step .... 0.088831391 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0074284541 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0160897318 RMS(Int)= 0.0074295707 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000013504 +Previously predicted energy change .... -0.000017289 +Actually observed energy change .... -0.000025504 +Ratio of predicted to observed change .... 1.475147374 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000255038 0.0000050000 NO + RMS gradient 0.0000708449 0.0001000000 YES + MAX gradient 0.0002152760 0.0003000000 YES + RMS step 0.0074284541 0.0020000000 NO + MAX step 0.0244041788 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0010 Max(Angles) 0.18 + Max(Dihed) 1.40 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.5041 -0.000187 0.0005 1.5046 + 2. B(C 2,C 1) 1.5419 0.000215 -0.0008 1.5411 + 3. B(C 3,C 2) 1.5547 0.000127 -0.0010 1.5537 + 4. B(C 4,C 3) 1.5410 0.000051 0.0005 1.5415 + 5. B(C 5,C 4) 1.5328 -0.000053 -0.0002 1.5326 + 6. B(C 6,C 5) 1.5483 -0.000125 0.0000 1.5483 + 7. B(C 7,C 2) 1.5451 -0.000125 0.0010 1.5460 + 8. B(C 7,C 6) 1.5465 -0.000076 0.0003 1.5468 + 9. B(C 8,C 7) 1.5380 -0.000004 -0.0005 1.5375 + 10. B(C 9,C 8) 1.5066 0.000030 0.0000 1.5066 + 11. B(C 9,C 0) 1.3487 -0.000042 -0.0001 1.3486 + 12. B(H 10,C 0) 1.1037 0.000003 -0.0000 1.1037 + 13. B(H 11,C 1) 1.1157 0.000004 -0.0000 1.1156 + 14. B(H 12,C 1) 1.1131 0.000029 -0.0001 1.1130 + 15. B(H 13,C 2) 1.1121 0.000019 0.0000 1.1121 + 16. B(H 14,C 3) 1.1099 -0.000010 0.0000 1.1099 + 17. B(H 15,C 3) 1.1121 0.000032 -0.0001 1.1120 + 18. B(H 16,C 4) 1.1100 0.000015 -0.0001 1.1100 + 19. B(H 17,C 4) 1.1121 0.000014 -0.0001 1.1121 + 20. B(H 18,C 5) 1.1096 -0.000001 -0.0000 1.1096 + 21. B(H 19,C 5) 1.1120 -0.000003 -0.0001 1.1120 + 22. B(H 20,C 6) 1.1106 0.000041 -0.0000 1.1106 + 23. B(H 21,C 6) 1.1107 -0.000024 0.0001 1.1108 + 24. B(H 22,C 7) 1.1115 0.000012 -0.0000 1.1115 + 25. B(H 23,C 8) 1.1151 -0.000015 0.0001 1.1152 + 26. B(H 24,C 8) 1.1134 0.000031 -0.0001 1.1133 + 27. B(H 25,C 9) 1.1036 -0.000013 -0.0000 1.1036 + 28. A(C 1,C 0,H 10) 117.58 0.000048 -0.08 117.50 + 29. A(C 9,C 0,H 10) 119.33 -0.000135 0.06 119.39 + 30. A(C 1,C 0,C 9) 123.10 0.000087 0.02 123.11 + 31. A(H 11,C 1,H 12) 104.31 -0.000021 -0.01 104.30 + 32. A(C 2,C 1,H 12) 109.33 -0.000064 0.09 109.42 + 33. A(C 2,C 1,H 11) 110.40 -0.000025 0.06 110.47 + 34. A(C 0,C 1,H 11) 109.55 0.000111 -0.13 109.42 + 35. A(C 0,C 1,C 2) 112.97 -0.000069 0.01 112.98 + 36. A(C 0,C 1,H 12) 109.91 0.000072 -0.01 109.90 + 37. A(C 7,C 2,H 13) 107.07 -0.000016 0.05 107.12 + 38. A(C 1,C 2,H 13) 106.56 0.000007 -0.01 106.56 + 39. A(C 3,C 2,H 13) 108.71 -0.000010 -0.07 108.64 + 40. A(C 1,C 2,C 7) 110.37 0.000002 -0.02 110.35 + 41. A(C 1,C 2,C 3) 112.71 -0.000029 0.14 112.86 + 42. A(C 3,C 2,C 7) 111.14 0.000046 -0.09 111.05 + 43. A(H 14,C 3,H 15) 105.56 -0.000089 0.09 105.65 + 44. A(C 4,C 3,H 15) 109.22 -0.000009 0.09 109.31 + 45. A(C 2,C 3,H 14) 110.30 0.000100 -0.15 110.15 + 46. A(C 2,C 3,C 4) 113.10 -0.000062 0.12 113.22 + 47. A(C 4,C 3,H 14) 109.49 0.000041 -0.17 109.31 + 48. A(C 2,C 3,H 15) 108.89 0.000015 0.03 108.92 + 49. A(C 5,C 4,H 16) 110.64 0.000005 0.02 110.66 + 50. A(C 3,C 4,H 16) 109.91 -0.000003 -0.04 109.87 + 51. A(C 3,C 4,C 5) 111.26 -0.000123 0.16 111.42 + 52. A(H 16,C 4,H 17) 105.67 -0.000048 0.06 105.74 + 53. A(C 5,C 4,H 17) 109.19 0.000105 -0.15 109.05 + 54. A(C 3,C 4,H 17) 110.02 0.000071 -0.06 109.96 + 55. A(C 4,C 5,C 6) 111.56 0.000152 -0.09 111.47 + 56. A(H 18,C 5,H 19) 105.57 -0.000042 0.06 105.62 + 57. A(C 6,C 5,H 19) 110.24 0.000147 -0.00 110.24 + 58. A(C 4,C 5,H 19) 108.35 -0.000209 0.18 108.53 + 59. A(C 6,C 5,H 18) 110.40 -0.000048 -0.08 110.32 + 60. A(C 4,C 5,H 18) 110.53 -0.000013 -0.05 110.48 + 61. A(H 20,C 6,H 21) 105.81 0.000146 -0.01 105.79 + 62. A(C 5,C 6,H 21) 110.25 0.000069 -0.09 110.16 + 63. A(C 7,C 6,H 20) 109.41 -0.000011 -0.02 109.38 + 64. A(C 5,C 6,H 20) 110.08 0.000096 -0.06 110.02 + 65. A(C 7,C 6,H 21) 108.02 -0.000215 0.09 108.11 + 66. A(C 5,C 6,C 7) 113.00 -0.000076 0.10 113.10 + 67. A(C 8,C 7,H 22) 107.82 0.000127 0.03 107.85 + 68. A(C 6,C 7,H 22) 107.82 -0.000096 0.09 107.91 + 69. A(C 2,C 7,H 22) 107.38 0.000013 -0.03 107.35 + 70. A(C 6,C 7,C 8) 111.75 -0.000054 -0.01 111.74 + 71. A(C 2,C 7,C 8) 110.78 0.000032 -0.06 110.72 + 72. A(C 2,C 7,C 6) 111.08 -0.000018 -0.02 111.06 + 73. A(H 23,C 8,H 24) 104.71 -0.000050 0.09 104.79 + 74. A(C 7,C 8,C 9) 112.78 -0.000033 -0.05 112.73 + 75. A(C 9,C 8,H 24) 109.71 -0.000027 0.04 109.75 + 76. A(C 7,C 8,H 24) 109.85 0.000012 0.08 109.93 + 77. A(C 9,C 8,H 23) 109.24 0.000064 -0.06 109.17 + 78. A(C 7,C 8,H 23) 110.25 0.000033 -0.08 110.17 + 79. A(C 0,C 9,C 8) 123.21 -0.000006 -0.03 123.18 + 80. A(C 8,C 9,H 25) 117.43 -0.000012 0.03 117.47 + 81. A(C 0,C 9,H 25) 119.36 0.000018 -0.00 119.35 + 82. D(C 2,C 1,C 0,H 10) 165.42 0.000014 0.13 165.55 + 83. D(H 11,C 1,C 0,H 10) -71.05 0.000016 0.12 -70.92 + 84. D(H 11,C 1,C 0,C 9) 108.87 -0.000019 0.11 108.98 + 85. D(C 2,C 1,C 0,C 9) -14.66 -0.000021 0.12 -14.55 + 86. D(H 12,C 1,C 0,C 9) -137.08 0.000057 0.01 -137.07 + 87. D(C 7,C 2,C 1,H 12) 167.02 0.000005 -0.06 166.96 + 88. D(C 3,C 2,C 1,C 0) 169.20 0.000045 -0.14 169.06 + 89. D(C 3,C 2,C 1,H 11) 46.14 -0.000031 -0.02 46.12 + 90. D(C 7,C 2,C 1,H 11) -78.78 -0.000070 0.01 -78.77 + 91. D(C 3,C 2,C 1,H 12) -68.06 0.000044 -0.09 -68.15 + 92. D(C 7,C 2,C 1,C 0) 44.28 0.000006 -0.11 44.17 + 93. D(H 14,C 3,C 2,C 1) 132.53 -0.000159 1.39 133.92 + 94. D(C 4,C 3,C 2,C 7) 20.02 -0.000058 1.15 21.17 + 95. D(C 4,C 3,C 2,C 1) -104.48 -0.000074 1.14 -103.35 + 96. D(C 4,C 3,C 2,H 13) 137.61 -0.000058 1.10 138.71 + 97. D(H 14,C 3,C 2,H 13) 14.62 -0.000143 1.35 15.97 + 98. D(H 14,C 3,C 2,C 7) -102.97 -0.000143 1.40 -101.57 + 99. D(H 16,C 4,C 3,H 14) -74.25 0.000059 -1.22 -75.47 + 100. D(C 5,C 4,C 3,H 15) -82.01 0.000050 -1.26 -83.27 + 101. D(H 16,C 4,C 3,C 2) 162.31 -0.000058 -0.98 161.33 + 102. D(C 5,C 4,C 3,H 14) 162.85 0.000138 -1.31 161.54 + 103. D(C 5,C 4,C 3,C 2) 39.41 0.000021 -1.08 38.34 + 104. D(H 16,C 4,C 3,H 15) 40.88 -0.000029 -1.16 39.72 + 105. D(H 18,C 5,C 4,H 17) -62.98 -0.000009 0.22 -62.76 + 106. D(H 18,C 5,C 4,H 16) 52.92 -0.000003 0.22 53.15 + 107. D(H 18,C 5,C 4,C 3) 175.40 -0.000088 0.29 175.68 + 108. D(C 6,C 5,C 4,H 17) 60.27 0.000028 0.03 60.29 + 109. D(C 6,C 5,C 4,H 16) 176.16 0.000034 0.03 176.19 + 110. D(C 6,C 5,C 4,C 3) -61.36 -0.000051 0.09 -61.27 + 111. D(C 7,C 6,C 5,H 18) 143.56 0.000064 0.50 144.07 + 112. D(C 7,C 6,C 5,C 4) 20.25 0.000008 0.68 20.93 + 113. D(H 20,C 6,C 5,H 19) 22.46 0.000075 0.52 22.98 + 114. D(H 20,C 6,C 5,H 18) -93.78 0.000067 0.49 -93.29 + 115. D(H 20,C 6,C 5,C 4) 142.90 0.000011 0.68 143.57 + 116. D(C 7,C 6,C 5,H 19) -100.19 0.000072 0.52 -99.66 + 117. D(C 8,C 7,C 6,H 20) 40.47 0.000008 -0.70 39.76 + 118. D(C 8,C 7,C 6,C 5) 163.49 0.000071 -0.73 162.77 + 119. D(C 2,C 7,C 6,H 21) 161.46 -0.000031 -0.63 160.83 + 120. D(C 2,C 7,C 6,H 20) -83.81 0.000020 -0.61 -84.42 + 121. D(C 2,C 7,C 6,C 5) 39.21 0.000083 -0.64 38.58 + 122. D(C 8,C 7,C 2,H 13) 55.76 0.000007 -0.15 55.61 + 123. D(C 8,C 7,C 2,C 3) 174.34 0.000011 -0.26 174.08 + 124. D(C 8,C 7,C 2,C 1) -59.84 0.000008 -0.15 -60.00 + 125. D(C 6,C 7,C 2,H 13) -179.41 -0.000053 -0.21 -179.62 + 126. D(C 6,C 7,C 2,C 3) -60.83 -0.000049 -0.32 -61.15 + 127. D(C 8,C 7,C 6,H 21) -74.26 -0.000043 -0.72 -74.98 + 128. D(C 6,C 7,C 2,C 1) 64.99 -0.000052 -0.21 64.77 + 129. D(H 23,C 8,C 7,H 22) 39.08 -0.000001 0.48 39.56 + 130. D(H 23,C 8,C 7,C 6) 157.40 -0.000070 0.61 158.00 + 131. D(H 23,C 8,C 7,C 2) -78.15 -0.000110 0.54 -77.62 + 132. D(C 9,C 8,C 7,H 22) 161.48 0.000083 0.30 161.78 + 133. D(C 9,C 8,C 7,C 6) -80.21 0.000014 0.43 -79.78 + 134. D(C 9,C 8,C 7,C 2) 44.24 -0.000026 0.36 44.60 + 135. D(H 25,C 9,C 8,H 23) -71.27 0.000109 -0.56 -71.83 + 136. D(H 25,C 9,C 8,C 7) 165.77 0.000043 -0.37 165.40 + 137. D(C 0,C 9,C 8,H 24) -137.21 0.000060 -0.48 -137.68 + 138. D(C 0,C 9,C 8,H 23) 108.55 0.000100 -0.57 107.98 + 139. D(C 0,C 9,C 8,C 7) -14.41 0.000033 -0.38 -14.79 + 140. D(H 25,C 9,C 0,H 10) -1.15 -0.000021 0.11 -1.04 + 141. D(H 25,C 9,C 0,C 1) 178.94 0.000015 0.12 179.06 + 142. D(C 8,C 9,C 0,H 10) 179.04 -0.000011 0.11 179.15 + 143. D(C 8,C 9,C 0,C 1) -0.88 0.000025 0.13 -0.75 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.504 %) +Internal coordinates : 0.000 s ( 0.567 %) +B/P matrices and projection : 0.002 s (40.668 %) +Hessian update/contruction : 0.000 s ( 8.911 %) +Making the step : 0.002 s (32.535 %) +Converting the step to Cartesian: 0.000 s ( 3.783 %) +Storing new data : 0.000 s ( 0.757 %) +Checking convergence : 0.000 s ( 0.988 %) +Final printing : 0.001 s (11.265 %) +Total time : 0.005 s + +Time for energy+gradient : 6.347 s +Time for complete geometry iter : 6.887 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 28 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.282497 0.600655 -0.708366 + C -0.940188 1.280164 -0.687282 + C -0.093076 0.900591 0.542866 + C 1.380612 1.379927 0.432455 + C 2.362856 0.245729 0.079015 + C 1.751626 -0.728259 -0.934418 + C 0.480270 -1.409457 -0.371310 + C -0.163360 -0.623099 0.794758 + C -1.613598 -1.065956 1.048995 + C -2.588370 -0.451062 0.078571 + H -3.041144 0.992556 -1.407630 + H -0.389710 1.043288 -1.628294 + H -1.074097 2.384621 -0.717860 + H -0.564455 1.399015 1.418163 + H 1.698945 1.859130 1.381611 + H 1.444174 2.176011 -0.341361 + H 3.309276 0.674187 -0.311779 + H 2.642102 -0.314678 0.998049 + H 2.497060 -1.492796 -1.235997 + H 1.507632 -0.165781 -1.862083 + H -0.267826 -1.546587 -1.180565 + H 0.722368 -2.430594 -0.007158 + H 0.423671 -0.834425 1.714653 + H -1.918570 -0.804871 2.089425 + H -1.685327 -2.175922 1.001783 + H -3.598376 -0.892388 0.023247 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.313294 1.135073 -1.338617 + 1 C 6.0000 0 12.011 -1.776698 2.419160 -1.298775 + 2 C 6.0000 0 12.011 -0.175888 1.701871 1.025868 + 3 C 6.0000 0 12.011 2.608979 2.607685 0.817222 + 4 C 6.0000 0 12.011 4.465151 0.464360 0.149316 + 5 C 6.0000 0 12.011 3.310094 -1.376210 -1.765794 + 6 C 6.0000 0 12.011 0.907578 -2.663488 -0.701675 + 7 C 6.0000 0 12.011 -0.308705 -1.177486 1.501876 + 8 C 6.0000 0 12.011 -3.049259 -2.014365 1.982314 + 9 C 6.0000 0 12.011 -4.891310 -0.852384 0.148477 + 10 H 1.0000 0 1.008 -5.746929 1.875659 -2.660035 + 11 H 1.0000 0 1.008 -0.736446 1.971529 -3.077029 + 12 H 1.0000 0 1.008 -2.029750 4.506280 -1.356559 + 13 H 1.0000 0 1.008 -1.066666 2.643755 2.679941 + 14 H 1.0000 0 1.008 3.210540 3.513247 2.610866 + 15 H 1.0000 0 1.008 2.729094 4.112065 -0.645079 + 16 H 1.0000 0 1.008 6.253626 1.274029 -0.589176 + 17 H 1.0000 0 1.008 4.992849 -0.594654 1.886038 + 18 H 1.0000 0 1.008 4.718760 -2.820975 -2.335696 + 19 H 1.0000 0 1.008 2.849011 -0.313280 -3.518826 + 20 H 1.0000 0 1.008 -0.506117 -2.922626 -2.230944 + 21 H 1.0000 0 1.008 1.365078 -4.593157 -0.013527 + 22 H 1.0000 0 1.008 0.800623 -1.576836 3.240225 + 23 H 1.0000 0 1.008 -3.625573 -1.520986 3.948442 + 24 H 1.0000 0 1.008 -3.184806 -4.111896 1.893095 + 25 H 1.0000 0 1.008 -6.799944 -1.686370 0.043931 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504649561500 0.00000000 0.00000000 + C 2 1 0 1.541083687667 112.97519284 0.00000000 + C 3 2 1 1.553611716643 112.87290303 169.04933093 + C 4 3 2 1.541470232837 113.18573330 256.65862820 + C 5 4 3 1.532742875899 111.41096186 38.35877049 + C 6 5 4 1.548376045742 111.50245129 298.75520872 + C 3 2 1 1.545969078081 110.35424027 44.17033705 + C 8 3 2 1.537514250991 110.71428048 300.00747266 + C 1 2 3 1.348679313733 123.11471418 345.45116329 + H 1 2 3 1.103676736824 117.49920707 165.54905881 + H 2 1 3 1.115634080644 109.41931337 123.52392269 + H 2 1 3 1.112964832369 109.90324844 237.48119183 + H 3 2 1 1.112101946387 106.55189679 288.21763411 + H 4 3 2 1.109894992572 110.15086447 133.92515498 + H 4 3 2 1.112016846357 108.93810595 18.48752105 + H 5 4 3 1.109958139118 109.87872287 161.34476904 + H 5 4 3 1.112050616413 109.95686763 277.34098924 + H 6 5 4 1.109566699063 110.46609739 175.69635122 + H 6 5 4 1.111969834991 108.52172818 60.35079846 + H 7 6 5 1.110560536603 110.02428957 143.57574693 + H 7 6 5 1.110828025890 110.16285524 259.83488285 + H 8 3 2 1.111517345483 107.35070315 182.52335048 + H 9 8 3 1.115198909936 110.16847424 282.38072105 + H 9 8 3 1.113282481310 109.93395041 167.38249380 + H 10 1 2 1.103603647320 119.35063885 179.05905925 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.843375598759 0.00000000 0.00000000 + C 2 1 0 2.912226119143 112.97519284 0.00000000 + C 3 2 1 2.935900662906 112.87290303 169.04933093 + C 4 3 2 2.912956583654 113.18573330 256.65862820 + C 5 4 3 2.896464269167 111.41096186 38.35877049 + C 6 5 4 2.926006678777 111.50245129 298.75520872 + C 3 2 1 2.921458169083 110.35424027 44.17033705 + C 8 3 2 2.905480861374 110.71428048 300.00747266 + C 1 2 3 2.548634545440 123.11471418 345.45116329 + H 1 2 3 2.085646772977 117.49920707 165.54905881 + H 2 1 3 2.108242878086 109.41931337 123.52392269 + H 2 1 3 2.103198729862 109.90324844 237.48119183 + H 3 2 1 2.101568111672 106.55189679 288.21763411 + H 4 3 2 2.097397573372 110.15086447 133.92515498 + H 4 3 2 2.101407295921 108.93810595 18.48752105 + H 5 4 3 2.097516903050 109.87872287 161.34476904 + H 5 4 3 2.101471112080 109.95686763 277.34098924 + H 6 5 4 2.096777188549 110.46609739 175.69635122 + H 6 5 4 2.101318457314 108.52172818 60.35079846 + H 7 6 5 2.098655269319 110.02428957 143.57574693 + H 7 6 5 2.099160750816 110.16285524 259.83488285 + H 8 3 2 2.100463376066 107.35070315 182.52335048 + H 9 8 3 2.107420524626 110.16847424 282.38072105 + H 9 8 3 2.103798999367 109.93395041 167.38249380 + H 10 1 2 2.085508653832 119.35063885 179.05905925 + + + + ************************************************************ + * 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5587 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 14079 + la=0 lb=0: 1869 shell pairs + la=1 lb=0: 2107 shell pairs + la=1 lb=1: 621 shell pairs + la=2 lb=0: 595 shell pairs + la=2 lb=1: 341 shell pairs + la=2 lb=2: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.78 + MB left = 4085.22 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.196136227959 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.402e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110208 +Total number of batches ... 1739 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4239 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.4 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: 13.8 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 -389.8680856211458376 0.00e+00 1.84e-04 1.64e-03 6.54e-03 0.700 0.2 + 2 -389.8681535195258903 -6.79e-05 1.66e-04 1.50e-03 5.06e-03 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -389.8682055962266304 -5.21e-05 1.29e-04 1.14e-03 3.68e-03 0.700 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 4 -389.8682425144371564 -3.69e-05 3.18e-04 2.75e-03 2.62e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 5 -389.8683288836770089 -8.64e-05 2.01e-05 1.11e-04 2.25e-05 0.2 + 6 -389.8683289240293561 -4.04e-08 2.33e-06 1.46e-05 1.98e-06 0.2 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86832892350139 Eh -10608.85657 eV + +Components: +Nuclear Repulsion : 560.19613622795930 Eh 15243.71184 eV +Electronic Energy : -950.06446515146069 Eh -25852.56842 eV +One Electron Energy: -1636.13348173614213 Eh -44521.45547 eV +Two Electron Energy: 686.06901658468144 Eh 18668.88705 eV + +Virial components: +Potential Energy : -774.83384862949276 Eh -21084.30093 eV +Kinetic Energy : 384.96551970599137 Eh 10475.44435 eV +Virial Ratio : 2.01273570999619 + +DFT components: +N(Alpha) : 38.000081928761 electrons +N(Beta) : 38.000081928761 electrons +N(Total) : 76.000163857522 electrons +E(X) : -57.068968732117 Eh +E(C) : -2.518092684638 Eh +E(XC) : -59.587061416755 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.0352e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4621e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.3294e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6166e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9842e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.1708e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.9 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 16.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.028702542 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.897031465357 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.1 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 1.1 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : -0.000572244 0.000229929 -0.000260807 + 2 C : -0.000277994 0.000492892 -0.000273915 + 3 C : -0.000007046 0.000329072 0.000190447 + 4 C : 0.000387841 0.000459020 0.000164205 + 5 C : 0.000579997 0.000052247 0.000041408 + 6 C : 0.000474360 -0.000269309 -0.000328784 + 7 C : 0.000212781 -0.000562885 -0.000156969 + 8 C : -0.000042704 -0.000233438 0.000286288 + 9 C : -0.000361249 -0.000341818 0.000355721 + 10 C : -0.000601873 -0.000123486 0.000020480 + 11 H : -0.000117731 0.000047397 -0.000079102 + 12 H : -0.000083079 0.000121428 -0.000121704 + 13 H : -0.000075747 0.000157310 -0.000063948 + 14 H : -0.000015497 0.000122722 0.000097113 + 15 H : 0.000100474 0.000123184 0.000084838 + 16 H : 0.000092380 0.000135655 0.000013399 + 17 H : 0.000136063 0.000028016 -0.000011295 + 18 H : 0.000146630 0.000006473 0.000024431 + 19 H : 0.000101011 -0.000077995 -0.000075501 + 20 H : 0.000135801 -0.000062981 -0.000121056 + 21 H : 0.000039126 -0.000154584 -0.000083264 + 22 H : 0.000058411 -0.000178161 -0.000026120 + 23 H : 0.000011441 -0.000080122 0.000131380 + 24 H : -0.000096134 -0.000070055 0.000126010 + 25 H : -0.000085723 -0.000112871 0.000073390 + 26 H : -0.000139292 -0.000037640 -0.000006646 + +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 ... 0.0019612001 +RMS gradient ... 0.0002220622 +MAX gradient ... 0.0006018733 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000108987 -0.000137546 0.000073787 + 2 C : -0.000111456 0.000056682 0.000146061 + 3 C : -0.000067046 0.000379210 -0.000282105 + 4 C : -0.000097682 -0.000266515 0.000090606 + 5 C : 0.000156698 -0.000141469 0.000198587 + 6 C : -0.000065889 0.000004901 -0.000013602 + 7 C : -0.000096214 0.000041972 0.000003988 + 8 C : -0.000093237 -0.000260280 0.000170216 + 9 C : 0.000192234 0.000173305 -0.000093654 + 10 C : -0.000032607 -0.000039953 -0.000070689 + 11 H : 0.000002547 0.000010343 0.000005594 + 12 H : 0.000019683 0.000001105 -0.000048636 + 13 H : 0.000046620 -0.000030421 -0.000064534 + 14 H : 0.000029751 -0.000006949 0.000036924 + 15 H : -0.000010066 0.000123367 -0.000064903 + 16 H : 0.000035653 -0.000036502 -0.000039734 + 17 H : -0.000059180 0.000080475 -0.000094709 + 18 H : -0.000033006 0.000014585 -0.000006590 + 19 H : -0.000018933 -0.000019142 0.000016354 + 20 H : -0.000024729 0.000075335 0.000013610 + 21 H : -0.000001458 -0.000017194 0.000000476 + 22 H : 0.000112159 0.000017962 0.000042651 + 23 H : 0.000026482 0.000003236 -0.000059177 + 24 H : -0.000004539 -0.000027876 0.000029226 + 25 H : -0.000028945 -0.000018452 -0.000013332 + 26 H : 0.000014173 0.000019822 0.000023583 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : -0.0007992232 0.0001245672 0.0003134841 + +Norm of the Cartesian gradient ... 0.0008749930 +RMS gradient ... 0.0000990734 +MAX gradient ... 0.0003792097 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.472 sec + +Densities .... 0.001 sec ( 0.0%) +One electron gradient .... 0.061 sec ( 4.2%) +RI-J Coulomb gradient .... 0.267 sec ( 18.1%) +XC gradient .... 1.093 sec ( 74.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 33.5 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 .... 26 +Number of internal coordinates .... 143 +Current Energy .... -389.897031465 Eh +Current gradient norm .... 0.000874993 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.700 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999916679 +Lowest eigenvalues of augmented Hessian: + -0.000002768 0.002061345 0.003820769 0.006416818 0.013758203 +Length of the computed step .... 0.012909795 +The final length of the internal step .... 0.012909795 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0010795713 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0017517103 RMS(Int)= 0.0010767369 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001384 +Previously predicted energy change .... -0.000013504 +Actually observed energy change .... -0.000014636 +Ratio of predicted to observed change .... 1.083851526 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000146363 0.0000050000 NO + RMS gradient 0.0000466322 0.0001000000 YES + MAX gradient 0.0001872510 0.0003000000 YES + RMS step 0.0010795713 0.0020000000 YES + MAX step 0.0032156753 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.06 + Max(Dihed) 0.18 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) 1.5046 -0.000049 0.0002 1.5048 + 2. B(C 2,C 1) 1.5411 -0.000098 0.0000 1.5411 + 3. B(C 3,C 2) 1.5536 -0.000105 0.0000 1.5537 + 4. B(C 4,C 3) 1.5415 -0.000035 0.0001 1.5416 + 5. B(C 5,C 4) 1.5327 -0.000015 0.0000 1.5327 + 6. B(C 6,C 5) 1.5484 -0.000074 0.0002 1.5486 + 7. B(C 7,C 2) 1.5460 0.000187 -0.0001 1.5458 + 8. B(C 7,C 6) 1.5467 -0.000080 -0.0000 1.5467 + 9. B(C 8,C 7) 1.5375 -0.000179 0.0001 1.5376 + 10. B(C 9,C 8) 1.5067 -0.000027 -0.0000 1.5066 + 11. B(C 9,C 0) 1.3487 -0.000061 0.0000 1.3487 + 12. B(H 10,C 0) 1.1037 -0.000002 -0.0000 1.1037 + 13. B(H 11,C 1) 1.1156 0.000044 -0.0000 1.1156 + 14. B(H 12,C 1) 1.1130 -0.000029 0.0000 1.1130 + 15. B(H 13,C 2) 1.1121 0.000016 -0.0000 1.1121 + 16. B(H 14,C 3) 1.1099 0.000001 -0.0000 1.1099 + 17. B(H 15,C 3) 1.1120 -0.000005 -0.0000 1.1120 + 18. B(H 16,C 4) 1.1100 0.000012 -0.0000 1.1099 + 19. B(H 17,C 4) 1.1121 -0.000017 0.0000 1.1121 + 20. B(H 18,C 5) 1.1096 -0.000006 -0.0000 1.1096 + 21. B(H 19,C 5) 1.1120 0.000037 -0.0001 1.1119 + 22. B(H 20,C 6) 1.1106 0.000010 -0.0000 1.1105 + 23. B(H 21,C 6) 1.1108 0.000018 -0.0000 1.1108 + 24. B(H 22,C 7) 1.1115 -0.000038 0.0001 1.1116 + 25. B(H 23,C 8) 1.1152 0.000015 -0.0000 1.1152 + 26. B(H 24,C 8) 1.1133 0.000025 -0.0001 1.1132 + 27. B(H 25,C 9) 1.1036 -0.000023 0.0000 1.1036 + 28. A(C 1,C 0,H 10) 117.50 -0.000053 -0.00 117.50 + 29. A(C 9,C 0,H 10) 119.39 -0.000021 0.01 119.40 + 30. A(C 1,C 0,C 9) 123.11 0.000074 -0.01 123.10 + 31. A(H 11,C 1,H 12) 104.29 -0.000045 0.02 104.31 + 32. A(C 2,C 1,H 12) 109.42 0.000015 0.01 109.43 + 33. A(C 2,C 1,H 11) 110.47 0.000031 0.01 110.48 + 34. A(C 0,C 1,H 11) 109.42 -0.000020 -0.02 109.40 + 35. A(C 0,C 1,C 2) 112.98 -0.000050 0.02 112.99 + 36. A(C 0,C 1,H 12) 109.90 0.000070 -0.02 109.88 + 37. A(C 7,C 2,H 13) 107.11 0.000029 0.01 107.12 + 38. A(C 1,C 2,H 13) 106.55 0.000001 -0.01 106.54 + 39. A(C 3,C 2,H 13) 108.65 -0.000024 -0.00 108.64 + 40. A(C 1,C 2,C 7) 110.35 0.000001 0.00 110.36 + 41. A(C 1,C 2,C 3) 112.87 0.000070 -0.01 112.86 + 42. A(C 3,C 2,C 7) 111.03 -0.000076 0.01 111.04 + 43. A(H 14,C 3,H 15) 105.64 0.000017 0.04 105.68 + 44. A(C 4,C 3,H 15) 109.32 -0.000116 0.04 109.36 + 45. A(C 2,C 3,H 14) 110.15 0.000012 -0.04 110.11 + 46. A(C 2,C 3,C 4) 113.19 0.000075 -0.00 113.18 + 47. A(C 4,C 3,H 14) 109.33 0.000005 -0.05 109.28 + 48. A(C 2,C 3,H 15) 108.94 0.000002 0.02 108.96 + 49. A(C 5,C 4,H 16) 110.64 0.000018 0.01 110.65 + 50. A(C 3,C 4,H 16) 109.88 -0.000042 0.03 109.91 + 51. A(C 3,C 4,C 5) 111.41 -0.000105 0.06 111.47 + 52. A(H 16,C 4,H 17) 105.75 0.000048 -0.03 105.72 + 53. A(C 5,C 4,H 17) 109.05 0.000033 -0.04 109.01 + 54. A(C 3,C 4,H 17) 109.96 0.000058 -0.04 109.91 + 55. A(C 4,C 5,C 6) 111.50 0.000037 -0.01 111.49 + 56. A(H 18,C 5,H 19) 105.62 0.000040 -0.01 105.61 + 57. A(C 6,C 5,H 19) 110.23 0.000001 -0.01 110.22 + 58. A(C 4,C 5,H 19) 108.52 -0.000032 0.04 108.56 + 59. A(C 6,C 5,H 18) 110.32 -0.000036 0.01 110.34 + 60. A(C 4,C 5,H 18) 110.47 -0.000010 -0.02 110.44 + 61. A(H 20,C 6,H 21) 105.79 0.000061 -0.02 105.77 + 62. A(C 5,C 6,H 21) 110.16 -0.000066 0.03 110.19 + 63. A(C 7,C 6,H 20) 109.38 -0.000018 -0.02 109.36 + 64. A(C 5,C 6,H 20) 110.02 0.000036 -0.01 110.01 + 65. A(C 7,C 6,H 21) 108.11 0.000011 0.03 108.14 + 66. A(C 5,C 6,C 7) 113.09 -0.000020 -0.00 113.09 + 67. A(C 8,C 7,H 22) 107.85 0.000079 -0.03 107.82 + 68. A(C 6,C 7,H 22) 107.91 -0.000040 0.02 107.93 + 69. A(C 2,C 7,H 22) 107.35 0.000006 -0.01 107.34 + 70. A(C 6,C 7,C 8) 111.76 -0.000005 0.02 111.78 + 71. A(C 2,C 7,C 8) 110.71 0.000011 -0.01 110.71 + 72. A(C 2,C 7,C 6) 111.06 -0.000048 -0.00 111.06 + 73. A(H 23,C 8,H 24) 104.80 0.000011 0.02 104.82 + 74. A(C 7,C 8,C 9) 112.72 0.000004 -0.01 112.71 + 75. A(C 9,C 8,H 24) 109.75 -0.000062 0.03 109.77 + 76. A(C 7,C 8,H 24) 109.93 0.000029 0.01 109.94 + 77. A(C 9,C 8,H 23) 109.17 0.000012 -0.02 109.15 + 78. A(C 7,C 8,H 23) 110.17 0.000007 -0.02 110.14 + 79. A(C 0,C 9,C 8) 123.19 -0.000017 -0.00 123.18 + 80. A(C 8,C 9,H 25) 117.46 0.000010 0.01 117.47 + 81. A(C 0,C 9,H 25) 119.35 0.000008 -0.00 119.35 + 82. D(C 2,C 1,C 0,H 10) 165.55 -0.000017 0.05 165.60 + 83. D(H 11,C 1,C 0,H 10) -70.93 -0.000027 0.06 -70.87 + 84. D(H 11,C 1,C 0,C 9) 108.98 -0.000021 0.05 109.02 + 85. D(C 2,C 1,C 0,C 9) -14.55 -0.000011 0.04 -14.51 + 86. D(H 12,C 1,C 0,C 9) -137.07 -0.000047 0.04 -137.03 + 87. D(C 7,C 2,C 1,H 12) 166.96 0.000031 -0.04 166.92 + 88. D(C 3,C 2,C 1,C 0) 169.05 -0.000083 -0.02 169.03 + 89. D(C 3,C 2,C 1,H 11) 46.11 -0.000044 -0.01 46.10 + 90. D(C 7,C 2,C 1,H 11) -78.77 0.000003 -0.02 -78.79 + 91. D(C 3,C 2,C 1,H 12) -68.16 -0.000016 -0.03 -68.20 + 92. D(C 7,C 2,C 1,C 0) 44.17 -0.000036 -0.03 44.14 + 93. D(H 14,C 3,C 2,C 1) 133.93 -0.000057 0.14 134.06 + 94. D(C 4,C 3,C 2,C 7) 21.17 0.000007 0.05 21.22 + 95. D(C 4,C 3,C 2,C 1) -103.34 0.000012 0.04 -103.30 + 96. D(C 4,C 3,C 2,H 13) 138.71 -0.000017 0.06 138.77 + 97. D(H 14,C 3,C 2,H 13) 15.98 -0.000086 0.15 16.13 + 98. D(H 14,C 3,C 2,C 7) -101.56 -0.000062 0.14 -101.42 + 99. D(H 16,C 4,C 3,H 14) -75.47 -0.000001 -0.11 -75.58 + 100. D(C 5,C 4,C 3,H 15) -83.26 0.000036 -0.14 -83.40 + 101. D(H 16,C 4,C 3,C 2) 161.34 -0.000073 -0.03 161.32 + 102. D(C 5,C 4,C 3,H 14) 161.55 0.000078 -0.18 161.36 + 103. D(C 5,C 4,C 3,C 2) 38.36 0.000005 -0.09 38.26 + 104. D(H 16,C 4,C 3,H 15) 39.73 -0.000042 -0.07 39.65 + 105. D(H 18,C 5,C 4,H 17) -62.76 -0.000018 0.10 -62.66 + 106. D(H 18,C 5,C 4,H 16) 53.15 0.000069 0.05 53.20 + 107. D(H 18,C 5,C 4,C 3) 175.70 -0.000045 0.14 175.83 + 108. D(C 6,C 5,C 4,H 17) 60.30 -0.000045 0.09 60.39 + 109. D(C 6,C 5,C 4,H 16) 176.21 0.000042 0.04 176.25 + 110. D(C 6,C 5,C 4,C 3) -61.24 -0.000072 0.13 -61.12 + 111. D(C 7,C 6,C 5,H 18) 144.08 0.000028 -0.13 143.95 + 112. D(C 7,C 6,C 5,C 4) 20.94 0.000040 -0.10 20.84 + 113. D(H 20,C 6,C 5,H 19) 22.98 0.000045 -0.17 22.81 + 114. D(H 20,C 6,C 5,H 18) -93.28 0.000018 -0.16 -93.45 + 115. D(H 20,C 6,C 5,C 4) 143.58 0.000030 -0.13 143.45 + 116. D(C 7,C 6,C 5,H 19) -99.66 0.000055 -0.14 -99.80 + 117. D(C 8,C 7,C 6,H 20) 39.76 -0.000004 0.09 39.86 + 118. D(C 8,C 7,C 6,C 5) 162.76 0.000017 0.06 162.82 + 119. D(C 2,C 7,C 6,H 21) 160.83 -0.000047 0.10 160.94 + 120. D(C 2,C 7,C 6,H 20) -84.42 0.000022 0.08 -84.34 + 121. D(C 2,C 7,C 6,C 5) 38.58 0.000042 0.05 38.63 + 122. D(C 8,C 7,C 2,H 13) 55.61 0.000028 -0.04 55.57 + 123. D(C 8,C 7,C 2,C 3) 174.08 -0.000026 -0.03 174.05 + 124. D(C 8,C 7,C 2,C 1) -59.99 0.000010 -0.03 -60.02 + 125. D(C 6,C 7,C 2,H 13) -179.62 -0.000005 -0.01 -179.63 + 126. D(C 6,C 7,C 2,C 3) -61.15 -0.000060 -0.00 -61.15 + 127. D(C 8,C 7,C 6,H 21) -74.99 -0.000072 0.11 -74.87 + 128. D(C 6,C 7,C 2,C 1) 64.78 -0.000024 -0.00 64.78 + 129. D(H 23,C 8,C 7,H 22) 39.56 0.000004 0.10 39.66 + 130. D(H 23,C 8,C 7,C 6) 158.01 0.000002 0.12 158.13 + 131. D(H 23,C 8,C 7,C 2) -77.62 -0.000057 0.14 -77.48 + 132. D(C 9,C 8,C 7,H 22) 161.77 0.000027 0.05 161.82 + 133. D(C 9,C 8,C 7,C 6) -79.78 0.000025 0.07 -79.71 + 134. D(C 9,C 8,C 7,C 2) 44.60 -0.000033 0.08 44.68 + 135. D(H 25,C 9,C 8,H 23) -71.83 0.000024 -0.15 -71.98 + 136. D(H 25,C 9,C 8,C 7) 165.40 0.000004 -0.10 165.30 + 137. D(C 0,C 9,C 8,H 24) -137.68 0.000007 -0.10 -137.78 + 138. D(C 0,C 9,C 8,H 23) 107.98 0.000021 -0.13 107.85 + 139. D(C 0,C 9,C 8,C 7) -14.79 0.000001 -0.08 -14.87 + 140. D(H 25,C 9,C 0,H 10) -1.04 -0.000005 0.03 -1.01 + 141. D(H 25,C 9,C 0,C 1) 179.06 -0.000011 0.04 179.10 + 142. D(C 8,C 9,C 0,H 10) 179.15 -0.000002 0.00 179.15 + 143. D(C 8,C 9,C 0,C 1) -0.75 -0.000008 0.01 -0.74 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.612 %) +Internal coordinates : 0.000 s ( 1.347 %) +B/P matrices and projection : 0.002 s (39.755 %) +Hessian update/contruction : 0.001 s (13.694 %) +Making the step : 0.001 s (29.918 %) +Converting the step to Cartesian: 0.000 s ( 3.286 %) +Storing new data : 0.000 s ( 0.837 %) +Checking convergence : 0.000 s ( 1.122 %) +Final printing : 0.000 s ( 9.429 %) +Total time : 0.005 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 28 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -2.282562 0.600196 -0.708633 + C -0.940355 1.280292 -0.686940 + C -0.093078 0.900571 0.543037 + C 1.380574 1.380150 0.432748 + C 2.362883 0.246297 0.077942 + C 1.752132 -0.728866 -0.934656 + C 0.480008 -1.409251 -0.371740 + C -0.163326 -0.622975 0.794548 + C -1.613627 -1.065583 1.049531 + C -2.588257 -0.451575 0.078385 + H -3.040882 0.991649 -1.408477 + H -0.390005 1.043928 -1.628109 + H -1.075092 2.384674 -0.717035 + H -0.564458 1.398982 1.418332 + H 1.698816 1.856751 1.383236 + H 1.444062 2.177869 -0.339351 + H 3.309247 0.674649 -0.313026 + H 2.642644 -0.313899 0.996948 + H 2.497938 -1.493807 -1.234282 + H 1.508934 -0.168109 -1.863499 + H -0.268063 -1.544842 -1.181245 + H 0.720529 -2.431136 -0.008703 + H 0.423599 -0.834332 1.714574 + H -1.918329 -0.802286 2.089477 + H -1.685486 -2.175562 1.004213 + H -3.597849 -0.893783 0.022215 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.313417 1.134206 -1.339122 + 1 C 6.0000 0 12.011 -1.777013 2.419402 -1.298128 + 2 C 6.0000 0 12.011 -0.175892 1.701832 1.026192 + 3 C 6.0000 0 12.011 2.608907 2.608105 0.817776 + 4 C 6.0000 0 12.011 4.465203 0.465433 0.147288 + 5 C 6.0000 0 12.011 3.311050 -1.377358 -1.766243 + 6 C 6.0000 0 12.011 0.907084 -2.663099 -0.702486 + 7 C 6.0000 0 12.011 -0.308642 -1.177252 1.501478 + 8 C 6.0000 0 12.011 -3.049312 -2.013659 1.983326 + 9 C 6.0000 0 12.011 -4.891096 -0.853354 0.148126 + 10 H 1.0000 0 1.008 -5.746434 1.873945 -2.661636 + 11 H 1.0000 0 1.008 -0.737003 1.972738 -3.076679 + 12 H 1.0000 0 1.008 -2.031629 4.506381 -1.355000 + 13 H 1.0000 0 1.008 -1.066672 2.643694 2.680259 + 14 H 1.0000 0 1.008 3.210298 3.508750 2.613937 + 15 H 1.0000 0 1.008 2.728883 4.115576 -0.641281 + 16 H 1.0000 0 1.008 6.253571 1.274903 -0.591534 + 17 H 1.0000 0 1.008 4.993873 -0.593182 1.883959 + 18 H 1.0000 0 1.008 4.720418 -2.822886 -2.332454 + 19 H 1.0000 0 1.008 2.851472 -0.317680 -3.521502 + 20 H 1.0000 0 1.008 -0.506566 -2.919328 -2.232230 + 21 H 1.0000 0 1.008 1.361603 -4.594181 -0.016447 + 22 H 1.0000 0 1.008 0.800487 -1.576659 3.240076 + 23 H 1.0000 0 1.008 -3.625116 -1.516101 3.948539 + 24 H 1.0000 0 1.008 -3.185108 -4.111217 1.897687 + 25 H 1.0000 0 1.008 -6.798950 -1.689006 0.041980 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504832747879 0.00000000 0.00000000 + C 2 1 0 1.541074392359 112.98731299 0.00000000 + C 3 2 1 1.553644119989 112.87818084 169.02679745 + C 4 3 2 1.541571546493 113.18514104 256.70164904 + C 5 4 3 1.532746862716 111.47493062 38.27175542 + C 6 5 4 1.548579184178 111.51324622 298.88602962 + C 3 2 1 1.545763177165 110.34892876 44.13890235 + C 8 3 2 1.537624665220 110.70528299 299.97896836 + C 1 2 3 1.348728850792 123.10552754 345.49368995 + H 1 2 3 1.103660407440 117.49591311 165.60290411 + H 2 1 3 1.115594494561 109.39597424 123.52594463 + H 2 1 3 1.112977334621 109.88200260 237.47654385 + H 3 2 1 1.112094493188 106.54162414 288.18093720 + H 4 3 2 1.109888527671 110.10427218 134.06375720 + H 4 3 2 1.111991270686 108.95857823 18.59805978 + H 5 4 3 1.109930678110 109.90884078 161.32637956 + H 5 4 3 1.112051212018 109.91442369 277.28840023 + H 6 5 4 1.109565609512 110.43702440 175.83317898 + H 6 5 4 1.111909951707 108.55221271 60.49282251 + H 7 6 5 1.110537873779 110.00065392 143.44225846 + H 7 6 5 1.110807901903 110.18892402 259.67258044 + H 8 3 2 1.111576454227 107.34256934 182.54110135 + H 9 8 3 1.115193022757 110.14453707 282.51641713 + H 9 8 3 1.113225938309 109.94673924 167.49782654 + H 10 1 2 1.103621268301 119.34782091 179.09804195 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.843721770847 0.00000000 0.00000000 + C 2 1 0 2.912208553558 112.98731299 0.00000000 + C 3 2 1 2.935961896356 112.87818084 169.02679745 + C 4 3 2 2.913148038716 113.18514104 256.70164904 + C 5 4 3 2.896471803160 111.47493062 38.27175542 + C 6 5 4 2.926390554787 111.51324622 298.88602962 + C 3 2 1 2.921069072743 110.34892876 44.13890235 + C 8 3 2 2.905689514029 110.70528299 299.97896836 + C 1 2 3 2.548728156916 123.10552754 345.49368995 + H 1 2 3 2.085615914913 117.49591311 165.60290411 + H 2 1 3 2.108168071230 109.39597424 123.52594463 + H 2 1 3 2.103222355695 109.88200260 237.47654385 + H 3 2 1 2.101554027168 106.54162414 288.18093720 + H 4 3 2 2.097385356480 110.10427218 134.06375720 + H 4 3 2 2.101358964907 108.95857823 18.59805978 + H 5 4 3 2.097465009266 109.90884078 161.32637956 + H 5 4 3 2.101472237610 109.91442369 277.28840023 + H 6 5 4 2.096775129595 110.43702440 175.83317898 + H 6 5 4 2.101205294307 108.55221271 60.49282251 + H 7 6 5 2.098612442790 110.00065392 143.44225846 + H 7 6 5 2.099122721992 110.18892402 259.67258044 + H 8 3 2 2.100575075404 107.34256934 182.54110135 + H 9 8 3 2.107409399471 110.14453707 282.51641713 + H 9 8 3 2.103692148582 109.94673924 167.49782654 + H 10 1 2 2.085541952659 119.34782091 179.09804195 + +--------------------- +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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 ... 26 +Number of basis functions ... 220 +Number of shells ... 108 +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 ... 666 + # of shells in Aux-J ... 230 + 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 = 108 + => 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 ... 5886 +Shell pairs after pre-screening ... 5587 +Total number of primitive shell pairs ... 20278 +Primitive shell pairs kept ... 14081 + la=0 lb=0: 1869 shell pairs + la=1 lb=0: 2107 shell pairs + la=1 lb=1: 621 shell pairs + la=2 lb=0: 595 shell pairs + la=2 lb=1: 341 shell pairs + la=2 lb=2: 54 shell pairs + +Checking whether 4 symmetric matrices of dimension 220 fit in memory +:Max Core in MB = 4096.00 + MB in use = 10.78 + MB left = 4085.22 + MB needed = 0.74 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.173220104424 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 5.405e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 110208 +Total number of batches ... 1738 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4239 +Grids setup in 0.5 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.6 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 29.4 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 .... 666 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 220 + Nuclear Repulsion ENuc .... 560.1732201044 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 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 13.8 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 -389.8683295934674788 0.00e+00 7.48e-05 6.05e-04 3.13e-05 0.3 + *** Restarting incremental Fock matrix formation *** + 2 -389.8683326932515456 -3.10e-06 3.22e-05 1.77e-04 3.10e-05 0.2 + 3 -389.8683329337947043 -2.41e-07 6.22e-06 6.93e-05 1.23e-05 0.2 + 4 -389.8683329193568170 1.44e-08 4.19e-06 4.22e-05 3.34e-05 0.3 + 5 -389.8683329376337952 -1.83e-08 2.75e-06 2.79e-05 8.74e-06 0.2 + 6 -389.8683329414575383 -3.82e-09 1.88e-06 2.09e-05 1.28e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -389.86833293801897 Eh -10608.85668 eV + +Components: +Nuclear Repulsion : 560.17322010442376 Eh 15243.08826 eV +Electronic Energy : -950.04155304244273 Eh -25851.94495 eV +One Electron Energy: -1636.08826145681792 Eh -44520.22496 eV +Two Electron Energy: 686.04670841437519 Eh 18668.28001 eV + +Virial components: +Potential Energy : -774.83328879940723 Eh -21084.28569 eV +Kinetic Energy : 384.96495586138826 Eh 10475.42901 eV +Virial Ratio : 2.01273720374276 + +DFT components: +N(Alpha) : 38.000082305864 electrons +N(Beta) : 38.000082305864 electrons +N(Total) : 76.000164611728 electrons +E(X) : -57.068844672437 Eh +E(C) : -2.518066006249 Eh +E(XC) : -59.586910678687 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 3.8237e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0874e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.8807e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.3986e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.2787e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.7352e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.895308 -269.2650 + 1 2.0000 -9.894936 -269.2549 + 2 2.0000 -9.894507 -269.2432 + 3 2.0000 -9.893653 -269.2200 + 4 2.0000 -9.890268 -269.1279 + 5 2.0000 -9.889652 -269.1111 + 6 2.0000 -9.889606 -269.1099 + 7 2.0000 -9.888655 -269.0840 + 8 2.0000 -9.888081 -269.0684 + 9 2.0000 -9.887302 -269.0472 + 10 2.0000 -0.763857 -20.7856 + 11 2.0000 -0.710536 -19.3347 + 12 2.0000 -0.676254 -18.4018 + 13 2.0000 -0.649997 -17.6873 + 14 2.0000 -0.631935 -17.1958 + 15 2.0000 -0.558374 -15.1941 + 16 2.0000 -0.533672 -14.5220 + 17 2.0000 -0.528533 -14.3821 + 18 2.0000 -0.470804 -12.8112 + 19 2.0000 -0.443974 -12.0811 + 20 2.0000 -0.438207 -11.9242 + 21 2.0000 -0.406842 -11.0707 + 22 2.0000 -0.396705 -10.7949 + 23 2.0000 -0.379371 -10.3232 + 24 2.0000 -0.372471 -10.1354 + 25 2.0000 -0.361105 -9.8262 + 26 2.0000 -0.345108 -9.3909 + 27 2.0000 -0.338123 -9.2008 + 28 2.0000 -0.328704 -8.9445 + 29 2.0000 -0.316151 -8.6029 + 30 2.0000 -0.306455 -8.3391 + 31 2.0000 -0.298621 -8.1259 + 32 2.0000 -0.293261 -7.9800 + 33 2.0000 -0.284719 -7.7476 + 34 2.0000 -0.253093 -6.8870 + 35 2.0000 -0.247575 -6.7369 + 36 2.0000 -0.244731 -6.6595 + 37 2.0000 -0.205745 -5.5986 + 38 0.0000 -0.011624 -0.3163 + 39 0.0000 0.025022 0.6809 + 40 0.0000 0.042552 1.1579 + 41 0.0000 0.054668 1.4876 + 42 0.0000 0.063129 1.7178 + 43 0.0000 0.078160 2.1268 + 44 0.0000 0.084051 2.2871 + 45 0.0000 0.090015 2.4494 + 46 0.0000 0.095708 2.6044 + 47 0.0000 0.106617 2.9012 + 48 0.0000 0.114010 3.1024 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.058460 + 1 C : 0.079887 + 2 C : -0.146300 + 3 C : 0.068173 + 4 C : -0.015496 + 5 C : -0.007046 + 6 C : 0.021373 + 7 C : -0.101372 + 8 C : 0.132606 + 9 C : -0.108426 + 10 H : -0.004319 + 11 H : 0.021720 + 12 H : 0.017853 + 13 H : 0.006166 + 14 H : 0.006526 + 15 H : 0.001000 + 16 H : 0.013348 + 17 H : 0.007761 + 18 H : 0.011013 + 19 H : 0.008582 + 20 H : 0.013881 + 21 H : 0.006903 + 22 H : -0.005680 + 23 H : 0.020825 + 24 H : 0.011270 + 25 H : -0.001787 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.165051 s : 3.165051 + pz : 0.953140 p : 2.861783 + px : 0.923363 + py : 0.985279 + dz2 : 0.004867 d : 0.031626 + dxz : 0.007197 + dyz : 0.004292 + dx2y2 : 0.007631 + dxy : 0.007639 + + 1 C s : 2.933682 s : 2.933682 + pz : 1.000030 p : 2.953559 + px : 0.957921 + py : 0.995608 + dz2 : 0.007919 d : 0.032872 + dxz : 0.008259 + dyz : 0.003119 + dx2y2 : 0.008510 + dxy : 0.005066 + + 2 C s : 3.137989 s : 3.137989 + pz : 1.003611 p : 2.969367 + px : 0.990841 + py : 0.974914 + dz2 : 0.007040 d : 0.038944 + dxz : 0.008474 + dyz : 0.007436 + dx2y2 : 0.008511 + dxy : 0.007483 + + 3 C s : 2.968141 s : 2.968141 + pz : 0.974806 p : 2.932614 + px : 0.954056 + py : 1.003751 + dz2 : 0.004277 d : 0.031071 + dxz : 0.005006 + dyz : 0.007895 + dx2y2 : 0.007218 + dxy : 0.006675 + + 4 C s : 3.004375 s : 3.004375 + pz : 0.997984 p : 2.978196 + px : 1.002795 + py : 0.977417 + dz2 : 0.005769 d : 0.032925 + dxz : 0.005226 + dyz : 0.008701 + dx2y2 : 0.005719 + dxy : 0.007510 + + 5 C s : 2.994545 s : 2.994545 + pz : 1.025788 p : 2.980279 + px : 0.981674 + py : 0.972817 + dz2 : 0.006052 d : 0.032222 + dxz : 0.005710 + dyz : 0.007567 + dx2y2 : 0.004504 + dxy : 0.008390 + + 6 C s : 3.005157 s : 3.005157 + pz : 0.968608 p : 2.942389 + px : 0.967065 + py : 1.006716 + dz2 : 0.005270 d : 0.031081 + dxz : 0.008572 + dyz : 0.005355 + dx2y2 : 0.007112 + dxy : 0.004772 + + 7 C s : 3.061079 s : 3.061079 + pz : 1.021175 p : 3.000417 + px : 0.992791 + py : 0.986452 + dz2 : 0.007572 d : 0.039876 + dxz : 0.008852 + dyz : 0.006719 + dx2y2 : 0.009339 + dxy : 0.007395 + + 8 C s : 2.917399 s : 2.917399 + pz : 0.986055 p : 2.917377 + px : 0.957410 + py : 0.973912 + dz2 : 0.008383 d : 0.032618 + dxz : 0.007511 + dyz : 0.002722 + dx2y2 : 0.008881 + dxy : 0.005120 + + 9 C s : 3.185827 s : 3.185827 + pz : 0.995932 p : 2.890871 + px : 0.906417 + py : 0.988521 + dz2 : 0.007547 d : 0.031728 + dxz : 0.004902 + dyz : 0.005314 + dx2y2 : 0.007159 + dxy : 0.006806 + + 10 H s : 0.982193 s : 0.982193 + pz : 0.008354 p : 0.022126 + px : 0.008336 + py : 0.005436 + + 11 H s : 0.955849 s : 0.955849 + pz : 0.010219 p : 0.022432 + px : 0.006468 + py : 0.005745 + + 12 H s : 0.960237 s : 0.960237 + pz : 0.004686 p : 0.021909 + px : 0.004449 + py : 0.012775 + + 13 H s : 0.973249 s : 0.973249 + pz : 0.009358 p : 0.020585 + px : 0.005355 + py : 0.005871 + + 14 H s : 0.971637 s : 0.971637 + pz : 0.010862 p : 0.021836 + px : 0.004773 + py : 0.006201 + + 15 H s : 0.977051 s : 0.977051 + pz : 0.008970 p : 0.021950 + px : 0.004189 + py : 0.008791 + + 16 H s : 0.965140 s : 0.965140 + pz : 0.005686 p : 0.021513 + px : 0.010355 + py : 0.005472 + + 17 H s : 0.970345 s : 0.970345 + pz : 0.010057 p : 0.021895 + px : 0.005505 + py : 0.006333 + + 18 H s : 0.967347 s : 0.967347 + pz : 0.005205 p : 0.021640 + px : 0.008076 + py : 0.008359 + + 19 H s : 0.969454 s : 0.969454 + pz : 0.010215 p : 0.021964 + px : 0.004983 + py : 0.006766 + + 20 H s : 0.963943 s : 0.963943 + pz : 0.008843 p : 0.022176 + px : 0.008393 + py : 0.004940 + + 21 H s : 0.971291 s : 0.971291 + pz : 0.005507 p : 0.021806 + px : 0.004904 + py : 0.011395 + + 22 H s : 0.985149 s : 0.985149 + pz : 0.009994 p : 0.020530 + px : 0.006184 + py : 0.004352 + + 23 H s : 0.956961 s : 0.956961 + pz : 0.011766 p : 0.022214 + px : 0.004718 + py : 0.005731 + + 24 H s : 0.966684 s : 0.966684 + pz : 0.004997 p : 0.022046 + px : 0.004104 + py : 0.012945 + + 25 H s : 0.979664 s : 0.979664 + pz : 0.004351 p : 0.022123 + px : 0.011987 + py : 0.005785 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.050601 + 1 C : -0.046237 + 2 C : -0.036828 + 3 C : -0.040034 + 4 C : -0.046772 + 5 C : -0.049427 + 6 C : -0.043170 + 7 C : -0.038175 + 8 C : -0.041078 + 9 C : -0.049998 + 10 H : 0.025767 + 11 H : 0.032091 + 12 H : 0.034100 + 13 H : 0.027939 + 14 H : 0.027016 + 15 H : 0.024217 + 16 H : 0.027326 + 17 H : 0.023029 + 18 H : 0.027174 + 19 H : 0.021465 + 20 H : 0.027665 + 21 H : 0.025877 + 22 H : 0.024372 + 23 H : 0.035907 + 24 H : 0.032683 + 25 H : 0.025692 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.880290 s : 2.880290 + pz : 1.025157 p : 3.085879 + px : 1.020353 + py : 1.040369 + dz2 : 0.012042 d : 0.084432 + dxz : 0.018294 + dyz : 0.013182 + dx2y2 : 0.019472 + dxy : 0.021443 + + 1 C s : 2.844437 s : 2.844437 + pz : 1.038246 p : 3.115108 + px : 1.032567 + py : 1.044295 + dz2 : 0.020483 d : 0.086692 + dxz : 0.023060 + dyz : 0.006981 + dx2y2 : 0.022648 + dxy : 0.013520 + + 2 C s : 2.850678 s : 2.850678 + pz : 1.041432 p : 3.088616 + px : 1.016890 + py : 1.030295 + dz2 : 0.018176 d : 0.097534 + dxz : 0.021372 + dyz : 0.016857 + dx2y2 : 0.024484 + dxy : 0.016645 + + 3 C s : 2.851918 s : 2.851918 + pz : 1.059121 p : 3.106570 + px : 1.015345 + py : 1.032105 + dz2 : 0.012423 d : 0.081546 + dxz : 0.010358 + dyz : 0.021608 + dx2y2 : 0.018094 + dxy : 0.019064 + + 4 C s : 2.847945 s : 2.847945 + pz : 1.049620 p : 3.114421 + px : 1.033112 + py : 1.031689 + dz2 : 0.013768 d : 0.084406 + dxz : 0.013420 + dyz : 0.022998 + dx2y2 : 0.012365 + dxy : 0.021856 + + 5 C s : 2.848625 s : 2.848625 + pz : 1.040798 p : 3.117980 + px : 1.035371 + py : 1.041811 + dz2 : 0.014093 d : 0.082822 + dxz : 0.014653 + dyz : 0.021659 + dx2y2 : 0.009667 + dxy : 0.022749 + + 6 C s : 2.850657 s : 2.850657 + pz : 1.043481 p : 3.110945 + px : 1.028138 + py : 1.039326 + dz2 : 0.012013 d : 0.081568 + dxz : 0.024131 + dyz : 0.014849 + dx2y2 : 0.017651 + dxy : 0.012923 + + 7 C s : 2.848103 s : 2.848103 + pz : 1.041231 p : 3.090818 + px : 1.020797 + py : 1.028789 + dz2 : 0.019115 d : 0.099254 + dxz : 0.022003 + dyz : 0.016307 + dx2y2 : 0.025631 + dxy : 0.016199 + + 8 C s : 2.842804 s : 2.842804 + pz : 1.043667 p : 3.111767 + px : 1.024435 + py : 1.043665 + dz2 : 0.022558 d : 0.086507 + dxz : 0.019287 + dyz : 0.006703 + dx2y2 : 0.024778 + dxy : 0.013182 + + 9 C s : 2.880712 s : 2.880712 + pz : 1.023622 p : 3.084990 + px : 1.021076 + py : 1.040292 + dz2 : 0.016550 d : 0.084296 + dxz : 0.014145 + dyz : 0.015220 + dx2y2 : 0.018817 + dxy : 0.019564 + + 10 H s : 0.907557 s : 0.907557 + pz : 0.024380 p : 0.066676 + px : 0.026531 + py : 0.015765 + + 11 H s : 0.902290 s : 0.902290 + pz : 0.032204 p : 0.065619 + px : 0.019321 + py : 0.014095 + + 12 H s : 0.901359 s : 0.901359 + pz : 0.012966 p : 0.064541 + px : 0.012878 + py : 0.038698 + + 13 H s : 0.906238 s : 0.906238 + pz : 0.029286 p : 0.065823 + px : 0.017586 + py : 0.018951 + + 14 H s : 0.908221 s : 0.908221 + pz : 0.031883 p : 0.064764 + px : 0.015121 + py : 0.017760 + + 15 H s : 0.910872 s : 0.910872 + pz : 0.025564 p : 0.064910 + px : 0.012716 + py : 0.026631 + + 16 H s : 0.908197 s : 0.908197 + pz : 0.015980 p : 0.064477 + px : 0.031772 + py : 0.016725 + + 17 H s : 0.912425 s : 0.912425 + pz : 0.030819 p : 0.064546 + px : 0.014287 + py : 0.019440 + + 18 H s : 0.908173 s : 0.908173 + pz : 0.014757 p : 0.064653 + px : 0.024659 + py : 0.025238 + + 19 H s : 0.913499 s : 0.913499 + pz : 0.031250 p : 0.065035 + px : 0.014209 + py : 0.019576 + + 20 H s : 0.906292 s : 0.906292 + pz : 0.027179 p : 0.066043 + px : 0.025475 + py : 0.013389 + + 21 H s : 0.909271 s : 0.909271 + pz : 0.015783 p : 0.064852 + px : 0.013827 + py : 0.035242 + + 22 H s : 0.909539 s : 0.909539 + pz : 0.030992 p : 0.066089 + px : 0.020628 + py : 0.014470 + + 23 H s : 0.899684 s : 0.899684 + pz : 0.035657 p : 0.064408 + px : 0.014719 + py : 0.014033 + + 24 H s : 0.902770 s : 0.902770 + pz : 0.012606 p : 0.064547 + px : 0.012773 + py : 0.039168 + + 25 H s : 0.907666 s : 0.907666 + pz : 0.013286 p : 0.066642 + px : 0.036598 + py : 0.016757 + + + + ***************************** + * 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 6.0585 6.0000 -0.0585 4.0027 4.0027 -0.0000 + 1 C 5.9201 6.0000 0.0799 3.9109 3.9109 -0.0000 + 2 C 6.1463 6.0000 -0.1463 4.1714 4.1714 0.0000 + 3 C 5.9318 6.0000 0.0682 4.0190 4.0190 -0.0000 + 4 C 6.0155 6.0000 -0.0155 4.2049 4.2049 0.0000 + 5 C 6.0070 6.0000 -0.0070 4.1166 4.1166 0.0000 + 6 C 5.9786 6.0000 0.0214 4.0432 4.0432 0.0000 + 7 C 6.1014 6.0000 -0.1014 4.2096 4.2096 0.0000 + 8 C 5.8674 6.0000 0.1326 3.9263 3.9263 0.0000 + 9 C 6.1084 6.0000 -0.1084 4.0365 4.0365 -0.0000 + 10 H 1.0043 1.0000 -0.0043 0.9798 0.9798 -0.0000 + 11 H 0.9783 1.0000 0.0217 0.9969 0.9969 -0.0000 + 12 H 0.9821 1.0000 0.0179 0.9782 0.9782 -0.0000 + 13 H 0.9938 1.0000 0.0062 0.9674 0.9674 0.0000 + 14 H 0.9935 1.0000 0.0065 0.9725 0.9725 -0.0000 + 15 H 0.9990 1.0000 0.0010 0.9891 0.9891 -0.0000 + 16 H 0.9867 1.0000 0.0133 0.9739 0.9739 0.0000 + 17 H 0.9922 1.0000 0.0078 0.9719 0.9719 0.0000 + 18 H 0.9890 1.0000 0.0110 0.9731 0.9731 -0.0000 + 19 H 0.9914 1.0000 0.0086 0.9834 0.9834 -0.0000 + 20 H 0.9861 1.0000 0.0139 0.9899 0.9899 -0.0000 + 21 H 0.9931 1.0000 0.0069 0.9740 0.9740 0.0000 + 22 H 1.0057 1.0000 -0.0057 0.9667 0.9667 0.0000 + 23 H 0.9792 1.0000 0.0208 0.9800 0.9800 0.0000 + 24 H 0.9887 1.0000 0.0113 0.9843 0.9843 0.0000 + 25 H 1.0018 1.0000 -0.0018 0.9798 0.9798 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0380 B( 0-C , 9-C ) : 1.9100 B( 0-C , 10-H ) : 0.9543 +B( 1-C , 2-C ) : 1.0379 B( 1-C , 11-H ) : 0.9000 B( 1-C , 12-H ) : 0.9106 +B( 2-C , 3-C ) : 1.0422 B( 2-C , 7-C ) : 1.0731 B( 2-C , 13-H ) : 0.9114 +B( 3-C , 4-C ) : 1.1159 B( 3-C , 14-H ) : 0.9220 B( 3-C , 15-H ) : 0.9225 +B( 4-C , 5-C ) : 1.1424 B( 4-C , 16-H ) : 0.9310 B( 4-C , 17-H ) : 0.9149 +B( 5-C , 6-C ) : 1.0911 B( 5-C , 18-H ) : 0.9282 B( 5-C , 19-H ) : 0.9181 +B( 6-C , 7-C ) : 1.0596 B( 6-C , 20-H ) : 0.9258 B( 6-C , 21-H ) : 0.9227 +B( 7-C , 8-C ) : 1.0637 B( 7-C , 22-H ) : 0.8790 B( 8-C , 9-C ) : 1.0364 +B( 8-C , 23-H ) : 0.9029 B( 8-C , 24-H ) : 0.9144 B( 9-C , 25-H ) : 0.9525 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.366 sec +Sum of individual times .... 2.127 sec ( 89.9%) + +SCF preparation .... 0.589 sec ( 24.9%) +Fock matrix formation .... 1.303 sec ( 55.1%) + Startup .... 0.003 sec ( 0.2% of F) + Split-RI-J .... 0.463 sec ( 35.5% of F) + XC integration .... 0.895 sec ( 68.6% of F) + Basis function eval. .... 0.248 sec ( 27.7% of XC) + Density eval. .... 0.162 sec ( 18.1% of XC) + XC-Functional eval. .... 0.033 sec ( 3.7% of XC) + XC-Potential eval. .... 0.168 sec ( 18.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.010 sec ( 0.4%) +Total Energy calculation .... 0.005 sec ( 0.2%) +Population analysis .... 0.115 sec ( 4.9%) +Orbital Transformation .... 0.014 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.014 sec ( 0.6%) +SOSCF solution .... 0.076 sec ( 3.2%) +Finished LeanSCF after 2.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 16.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.028700479 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -389.897033417504 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 26 +Number of basis functions ... 220 +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 ... -0.260310 0.019727 0.044781 + +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 : -389.8683329380189662 Eh +Basis : AO + X Y Z +Electronic contribution: -3.554121628 0.274893690 0.485714588 +Nuclear contribution : 3.667899745 -0.277961630 -0.416443062 + ----------------------------------------- +Total Dipole Moment : 0.113778118 -0.003067940 0.069271525 + ----------------------------------------- +Magnitude (a.u.) : 0.133241948 +Magnitude (Debye) : 0.338674116 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.077044 0.037410 0.032305 +Rotational constants in MHz : 2309.729540 1121.538545 968.478209 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.110336 0.020481 -0.071832 +x,y,z [Debye]: -0.280453 0.052058 -0.182583 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 12.9 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.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 ... 197.503 sec (= 3.292 min) +Startup calculation ... 34.834 sec (= 0.581 min) 17.6 % +SCF iterations ... 102.813 sec (= 1.714 min) 52.1 % +Property calculations ... 0.608 sec (= 0.010 min) 0.3 % +SCF Gradient evaluation ... 59.079 sec (= 0.985 min) 29.9 % +Geometry relaxation ... 0.169 sec (= 0.003 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 3 minutes 36 seconds 483 msec diff --git a/Butadien/p_{0,17}/orca_sscc.out b/Butadien/p_{0,17}/orca_sscc.out new file mode 100644 index 0000000..888a98a --- /dev/null +++ b/Butadien/p_{0,17}/orca_sscc.out @@ -0,0 +1,6823 @@ + + ***************** + * 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 14:22:21 2026 + * Host name: algochem-pc1 + * Process ID: 77383 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,17} + *********************************** + + + +*************************************** +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 -2.282562 0.600196 -0.708633 + C -0.940355 1.280292 -0.686940 + C -0.093078 0.900571 0.543037 + C 1.380574 1.380150 0.432748 + C 2.362883 0.246297 0.077942 + C 1.752132 -0.728866 -0.934656 + C 0.480008 -1.409251 -0.371740 + C -0.163326 -0.622975 0.794548 + C -1.613627 -1.065583 1.049531 + C -2.588257 -0.451575 0.078385 + H -3.040882 0.991649 -1.408477 + H -0.390005 1.043928 -1.628109 + H -1.075092 2.384674 -0.717035 + H -0.564458 1.398982 1.418332 + H 1.698816 1.856751 1.383236 + H 1.444062 2.177869 -0.339351 + H 3.309247 0.674649 -0.313026 + H 2.642644 -0.313899 0.996948 + H 2.497938 -1.493807 -1.234282 + H 1.508934 -0.168109 -1.863499 + H -0.268063 -1.544842 -1.181245 + H 0.720529 -2.431136 -0.008703 + H 0.423599 -0.834332 1.714574 + H -1.918329 -0.802286 2.089477 + H -1.685486 -2.175562 1.004213 + H -3.597849 -0.893783 0.022215 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -4.313417 1.134206 -1.339122 + 1 C 6.0000 0 12.011 -1.777013 2.419401 -1.298128 + 2 C 6.0000 0 12.011 -0.175892 1.701833 1.026191 + 3 C 6.0000 0 12.011 2.608907 2.608106 0.817775 + 4 C 6.0000 0 12.011 4.465202 0.465434 0.147289 + 5 C 6.0000 0 12.011 3.311050 -1.377357 -1.766244 + 6 C 6.0000 0 12.011 0.907084 -2.663098 -0.702487 + 7 C 6.0000 0 12.011 -0.308641 -1.177252 1.501478 + 8 C 6.0000 0 12.011 -3.049313 -2.013660 1.983326 + 9 C 6.0000 0 12.011 -4.891097 -0.853353 0.148126 + 10 H 1.0000 0 1.008 -5.746434 1.873945 -2.661636 + 11 H 1.0000 0 1.008 -0.737003 1.972738 -3.076680 + 12 H 1.0000 0 1.008 -2.031629 4.506381 -1.355000 + 13 H 1.0000 0 1.008 -1.066671 2.643693 2.680259 + 14 H 1.0000 0 1.008 3.210297 3.508751 2.613937 + 15 H 1.0000 0 1.008 2.728882 4.115576 -0.641280 + 16 H 1.0000 0 1.008 6.253571 1.274902 -0.591533 + 17 H 1.0000 0 1.008 4.993873 -0.593183 1.883959 + 18 H 1.0000 0 1.008 4.720419 -2.822886 -2.332455 + 19 H 1.0000 0 1.008 2.851472 -0.317680 -3.521503 + 20 H 1.0000 0 1.008 -0.506566 -2.919328 -2.232230 + 21 H 1.0000 0 1.008 1.361602 -4.594181 -0.016446 + 22 H 1.0000 0 1.008 0.800486 -1.576659 3.240075 + 23 H 1.0000 0 1.008 -3.625116 -1.516101 3.948539 + 24 H 1.0000 0 1.008 -3.185107 -4.111216 1.897688 + 25 H 1.0000 0 1.008 -6.798949 -1.689005 0.041980 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.504832477824 0.00000000 0.00000000 + C 2 1 0 1.541074226992 112.98732976 0.00000000 + C 3 2 1 1.553644070521 112.87818773 169.02680839 + C 4 3 2 1.541570917839 113.18514374 256.70163171 + C 5 4 3 1.532747327570 111.47492647 38.27180864 + C 6 5 4 1.548579233574 111.51321751 298.88599209 + C 3 2 1 1.545763558485 110.34892845 44.13891784 + C 8 3 2 1.537625169719 110.70527420 299.97898852 + C 1 2 3 1.348728661292 123.10552869 345.49368560 + H 1 2 3 1.103660408797 117.49592865 165.60288335 + H 2 1 3 1.115594975588 109.39601939 123.52597967 + H 2 1 3 1.112977704232 109.88199187 237.47657632 + H 3 2 1 1.112094405321 106.54167032 288.18096701 + H 4 3 2 1.109889148478 110.10424682 134.06377394 + H 4 3 2 1.111990645152 108.95857142 18.59809640 + H 5 4 3 1.109930733615 109.90888494 161.32637808 + H 5 4 3 1.112051169494 109.91451007 277.28843702 + H 6 5 4 1.109566159809 110.43702650 175.83316122 + H 6 5 4 1.111909618135 108.55224967 60.49278442 + H 7 6 5 1.110537475886 110.00066987 143.44229574 + H 7 6 5 1.110808339920 110.18895520 259.67262473 + H 8 3 2 1.111575718406 107.34258192 182.54111242 + H 9 8 3 1.115193392165 110.14450134 282.51642479 + H 9 8 3 1.113225411786 109.94670462 167.49782819 + H 10 1 2 1.103620854564 119.34783629 179.09805525 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.843721260518 0.00000000 0.00000000 + C 2 1 0 2.912208241059 112.98732976 0.00000000 + C 3 2 1 2.935961802876 112.87818773 169.02680839 + C 4 3 2 2.913146850733 113.18514374 256.70163171 + C 5 4 3 2.896472681608 111.47492647 38.27180864 + C 6 5 4 2.926390648133 111.51321751 298.88599209 + C 3 2 1 2.921069793333 110.34892845 44.13891784 + C 8 3 2 2.905690467393 110.70527420 299.97898852 + C 1 2 3 2.548727798812 123.10552869 345.49368560 + H 1 2 3 2.085615917477 117.49592865 165.60288335 + H 2 1 3 2.108168980240 109.39601939 123.52597967 + H 2 1 3 2.103223054159 109.88199187 237.47657632 + H 3 2 1 2.101553861122 106.54167032 288.18096701 + H 4 3 2 2.097386529634 110.10424682 134.06377394 + H 4 3 2 2.101357782820 108.95857142 18.59809640 + H 5 4 3 2.097465114155 109.90888494 161.32637808 + H 5 4 3 2.101472157251 109.91451007 277.28843702 + H 6 5 4 2.096776169505 110.43702650 175.83316122 + H 6 5 4 2.101204663949 108.55224967 60.49278442 + H 7 6 5 2.098611690881 110.00066987 143.44229574 + H 7 6 5 2.099123549724 110.18895520 259.67262473 + H 8 3 2 2.100573684904 107.34258192 182.54111242 + H 9 8 3 2.107410097551 110.14450134 282.51642479 + H 9 8 3 2.103691153597 109.94670462 167.49782819 + H 10 1 2 2.085541170810 119.34783629 179.09805525 + +--------------------- +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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 8C basis set group => 1 +Atom 9C basis set group => 1 +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 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +Atom 22H basis set group => 2 +Atom 23H basis set group => 2 +Atom 24H basis set group => 2 +Atom 25H 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 ... 26 +Number of basis functions ... 1538 +Number of shells ... 490 +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 ... 7778 + # of shells in Aux-J ... 1814 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 7778 + # of shells in Aux-JK ... 1814 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 7778 + # of shells in Aux-C ... 1814 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 490 + => 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 ... 120295 +Shell pairs after pre-screening ... 84094 +Total number of primitive shell pairs ... 225149 +Primitive shell pairs kept ... 123262 + la=0 lb=0: 12682 shell pairs + la=1 lb=0: 20305 shell pairs + la=1 lb=1: 8245 shell pairs + la=2 lb=0: 12364 shell pairs + la=2 lb=1: 9974 shell pairs + la=2 lb=2: 3048 shell pairs + la=3 lb=0: 5724 shell pairs + la=3 lb=1: 4628 shell pairs + la=3 lb=2: 2783 shell pairs + la=3 lb=3: 697 shell pairs + la=4 lb=0: 1396 shell pairs + la=4 lb=1: 1137 shell pairs + la=4 lb=2: 714 shell pairs + la=4 lb=3: 349 shell pairs + la=4 lb=4: 48 shell pairs + +Checking whether 4 symmetric matrices of dimension 1538 fit in memory +:Max Core in MB = 4096.00 + MB in use = 108.34 + MB left = 3987.66 + MB needed = 36.12 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 3.3 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.173212987654 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 3.469e-06 +Time for diagonalization ... 0.279 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.192 sec +Total time needed ... 0.486 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 ... 115056 +Total number of batches ... 1812 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4425 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 13.0 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 224.8 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 .... 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 .... 7778 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 76 + Basis Dimension Dim .... 1538 + Nuclear Repulsion ENuc .... 560.1732129877 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 ( 0.6 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.7 sec) + promolecular density results + # of electrons = 75.994861385 + EX = -55.847460612 + EC = -2.514631645 + EX+EC = -58.362092257 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.3 sec) +Back transforming the eigenvectors ... done ( 0.1 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 2.2 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 3.3 sec +Maximum memory used throughout the entire GUESS-calculation: 191.6 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 -390.0321208989934121 0.00e+00 7.55e-04 2.64e-02 1.50e-01 0.700 11.5 + 2 -390.1719842707564112 -1.40e-01 5.78e-04 1.92e-02 6.66e-02 0.700 13.8 + ***Turning on AO-DIIS*** + 3 -390.2169180716184655 -4.49e-02 2.44e-04 6.50e-03 1.84e-02 0.700 12.9 + 4 -390.2446042064608491 -2.77e-02 4.26e-04 1.20e-02 1.24e-02 0.000 8.0 + 5 -390.3091231604416862 -6.45e-02 1.22e-04 5.64e-03 6.77e-03 0.000 6.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -390.3098890870961668 -7.66e-04 4.16e-05 8.94e-04 1.60e-03 6.8 + *** Restarting incremental Fock matrix formation *** + 7 -390.3099486297408021 -5.95e-05 5.47e-05 1.05e-03 2.73e-04 9.0 + 8 -390.3099495771605234 -9.47e-07 1.67e-05 3.64e-04 4.63e-04 8.5 + 9 -390.3099543990267648 -4.82e-06 1.66e-05 3.22e-04 3.04e-04 7.9 + 10 -390.3099539349791485 4.64e-07 4.13e-06 1.50e-04 2.70e-04 7.8 + 11 -390.3099559511896359 -2.02e-06 7.70e-06 1.50e-04 5.90e-05 8.2 + 12 -390.3099562456970943 -2.95e-07 2.93e-06 6.32e-05 2.45e-05 7.2 + 13 -390.3099558596744600 3.86e-07 3.17e-06 9.07e-05 4.99e-06 7.4 + 14 -390.3099557576603047 1.02e-07 1.22e-06 3.56e-05 4.95e-06 7.2 + 15 -390.3099561971934008 -4.40e-07 3.50e-06 1.65e-04 6.98e-07 6.3 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -390.30995586993674 Eh -10620.87385 eV + +Components: +Nuclear Repulsion : 560.17321298765364 Eh 15243.08807 eV +Electronic Energy : -950.48316885759039 Eh -25863.96192 eV +One Electron Energy: -1636.82521853496451 Eh -44540.27858 eV +Two Electron Energy: 686.34204967737412 Eh 18676.31666 eV + +Virial components: +Potential Energy : -778.33047527018311 Eh -21179.44897 eV +Kinetic Energy : 388.02051940024637 Eh 10558.57512 eV +Virial Ratio : 2.00590029742043 + +DFT components: +N(Alpha) : 38.000096133665 electrons +N(Beta) : 38.000096133665 electrons +N(Total) : 76.000192267330 electrons +E(X) : -57.205279282726 Eh +E(C) : -2.498818875358 Eh +E(XC) : -59.704098158085 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 4.3953e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6465e-04 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.5033e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6042e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.9779e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.3108e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.886657 -269.0296 + 1 2.0000 -9.886149 -269.0158 + 2 2.0000 -9.884743 -268.9775 + 3 2.0000 -9.883905 -268.9547 + 4 2.0000 -9.880120 -268.8517 + 5 2.0000 -9.880048 -268.8498 + 6 2.0000 -9.879821 -268.8436 + 7 2.0000 -9.879482 -268.8344 + 8 2.0000 -9.879428 -268.8329 + 9 2.0000 -9.877459 -268.7793 + 10 2.0000 -0.771551 -20.9950 + 11 2.0000 -0.718739 -19.5579 + 12 2.0000 -0.684611 -18.6292 + 13 2.0000 -0.658750 -17.9255 + 14 2.0000 -0.640180 -17.4202 + 15 2.0000 -0.566261 -15.4088 + 16 2.0000 -0.540661 -14.7121 + 17 2.0000 -0.535498 -14.5716 + 18 2.0000 -0.477280 -12.9874 + 19 2.0000 -0.448057 -12.1922 + 20 2.0000 -0.441577 -12.0159 + 21 2.0000 -0.410550 -11.1716 + 22 2.0000 -0.400688 -10.9033 + 23 2.0000 -0.382154 -10.3989 + 24 2.0000 -0.375596 -10.2205 + 25 2.0000 -0.363879 -9.9016 + 26 2.0000 -0.347561 -9.4576 + 27 2.0000 -0.340706 -9.2711 + 28 2.0000 -0.330570 -8.9953 + 29 2.0000 -0.318171 -8.6579 + 30 2.0000 -0.308469 -8.3939 + 31 2.0000 -0.300914 -8.1883 + 32 2.0000 -0.295753 -8.0478 + 33 2.0000 -0.287295 -7.8177 + 34 2.0000 -0.255001 -6.9389 + 35 2.0000 -0.249633 -6.7929 + 36 2.0000 -0.246911 -6.7188 + 37 2.0000 -0.209352 -5.6968 + 38 0.0000 -0.023138 -0.6296 + 39 0.0000 -0.013494 -0.3672 + 40 0.0000 -0.004022 -0.1095 + 41 0.0000 0.000501 0.0136 + 42 0.0000 0.004888 0.1330 + 43 0.0000 0.022215 0.6045 + 44 0.0000 0.024915 0.6780 + 45 0.0000 0.028415 0.7732 + 46 0.0000 0.033074 0.9000 + 47 0.0000 0.035476 0.9653 + 48 0.0000 0.049022 1.3340 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.139479 + 1 C : -0.193076 + 2 C : -0.040214 + 3 C : -0.267331 + 4 C : -0.227371 + 5 C : -0.233249 + 6 C : -0.245726 + 7 C : 0.058650 + 8 C : -0.237613 + 9 C : -0.135571 + 10 H : 0.089021 + 11 H : 0.106628 + 12 H : 0.081369 + 13 H : 0.136078 + 14 H : 0.094315 + 15 H : 0.108274 + 16 H : 0.085504 + 17 H : 0.124744 + 18 H : 0.088552 + 19 H : 0.120060 + 20 H : 0.132738 + 21 H : 0.078389 + 22 H : 0.141073 + 23 H : 0.089043 + 24 H : 0.091294 + 25 H : 0.093896 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.168257 s : 3.168257 + pz : 0.966541 p : 2.863431 + px : 0.942239 + py : 0.954651 + dz2 : 0.013465 d : 0.099411 + dxz : 0.025183 + dyz : 0.011434 + dx2y2 : 0.024443 + dxy : 0.024886 + f0 : 0.000918 f : 0.007903 + f+1 : 0.000423 + f-1 : 0.001355 + f+2 : 0.001127 + f-2 : 0.001498 + f+3 : 0.001643 + f-3 : 0.000940 + g0 : 0.000034 g : 0.000478 + g+1 : 0.000023 + g-1 : 0.000045 + g+2 : 0.000058 + g-2 : 0.000060 + g+3 : 0.000042 + g-3 : 0.000094 + g+4 : 0.000057 + g-4 : 0.000064 + + 1 C s : 3.270910 s : 3.270910 + pz : 0.939543 p : 2.797129 + px : 0.890717 + py : 0.966869 + dz2 : 0.027957 d : 0.117629 + dxz : 0.031696 + dyz : 0.011448 + dx2y2 : 0.031422 + dxy : 0.015106 + f0 : 0.001186 f : 0.006963 + f+1 : 0.001005 + f-1 : 0.000796 + f+2 : 0.000867 + f-2 : 0.001023 + f+3 : 0.001158 + f-3 : 0.000928 + g0 : 0.000041 g : 0.000445 + g+1 : 0.000087 + g-1 : 0.000020 + g+2 : 0.000072 + g-2 : 0.000052 + g+3 : 0.000012 + g-3 : 0.000036 + g+4 : 0.000070 + g-4 : 0.000054 + + 2 C s : 3.165908 s : 3.165908 + pz : 0.929294 p : 2.706498 + px : 0.875553 + py : 0.901651 + dz2 : 0.025685 d : 0.157990 + dxz : 0.033562 + dyz : 0.032170 + dx2y2 : 0.031160 + dxy : 0.035414 + f0 : 0.001497 f : 0.009373 + f+1 : 0.000980 + f-1 : 0.000984 + f+2 : 0.001558 + f-2 : 0.001317 + f+3 : 0.001830 + f-3 : 0.001208 + g0 : 0.000041 g : 0.000444 + g+1 : 0.000059 + g-1 : 0.000040 + g+2 : 0.000063 + g-2 : 0.000055 + g+3 : 0.000025 + g-3 : 0.000044 + g+4 : 0.000057 + g-4 : 0.000061 + + 3 C s : 3.287159 s : 3.287159 + pz : 1.032006 p : 2.866315 + px : 0.883421 + py : 0.950888 + dz2 : 0.013961 d : 0.106566 + dxz : 0.021435 + dyz : 0.023554 + dx2y2 : 0.026808 + dxy : 0.020810 + f0 : 0.000762 f : 0.006864 + f+1 : 0.000650 + f-1 : 0.000896 + f+2 : 0.000998 + f-2 : 0.000793 + f+3 : 0.001432 + f-3 : 0.001334 + g0 : 0.000039 g : 0.000426 + g+1 : 0.000032 + g-1 : 0.000062 + g+2 : 0.000049 + g-2 : 0.000057 + g+3 : 0.000031 + g-3 : 0.000038 + g+4 : 0.000061 + g-4 : 0.000056 + + 4 C s : 3.261736 s : 3.261736 + pz : 0.972243 p : 2.842643 + px : 0.946557 + py : 0.923843 + dz2 : 0.020571 d : 0.115380 + dxz : 0.016531 + dyz : 0.033064 + dx2y2 : 0.023675 + dxy : 0.021539 + f0 : 0.000767 f : 0.007170 + f+1 : 0.000689 + f-1 : 0.001283 + f+2 : 0.000992 + f-2 : 0.001244 + f+3 : 0.000874 + f-3 : 0.001322 + g0 : 0.000028 g : 0.000441 + g+1 : 0.000033 + g-1 : 0.000063 + g+2 : 0.000027 + g-2 : 0.000082 + g+3 : 0.000058 + g-3 : 0.000063 + g+4 : 0.000035 + g-4 : 0.000052 + + 5 C s : 3.261945 s : 3.261945 + pz : 0.958050 p : 2.850261 + px : 0.926284 + py : 0.965927 + dz2 : 0.021461 d : 0.113584 + dxz : 0.021452 + dyz : 0.023319 + dx2y2 : 0.015738 + dxy : 0.031614 + f0 : 0.000706 f : 0.007028 + f+1 : 0.001051 + f-1 : 0.001083 + f+2 : 0.001100 + f-2 : 0.001067 + f+3 : 0.001109 + f-3 : 0.000912 + g0 : 0.000025 g : 0.000432 + g+1 : 0.000028 + g-1 : 0.000066 + g+2 : 0.000032 + g-2 : 0.000077 + g+3 : 0.000060 + g-3 : 0.000064 + g+4 : 0.000047 + g-4 : 0.000032 + + 6 C s : 3.270024 s : 3.270024 + pz : 0.949739 p : 2.858266 + px : 0.951497 + py : 0.957030 + dz2 : 0.019422 d : 0.110049 + dxz : 0.033846 + dyz : 0.015698 + dx2y2 : 0.026127 + dxy : 0.014956 + f0 : 0.001013 f : 0.006962 + f+1 : 0.001085 + f-1 : 0.000719 + f+2 : 0.001425 + f-2 : 0.000916 + f+3 : 0.001035 + f-3 : 0.000769 + g0 : 0.000029 g : 0.000425 + g+1 : 0.000042 + g-1 : 0.000035 + g+2 : 0.000061 + g-2 : 0.000056 + g+3 : 0.000062 + g-3 : 0.000073 + g+4 : 0.000032 + g-4 : 0.000034 + + 7 C s : 3.113101 s : 3.113101 + pz : 0.935326 p : 2.656265 + px : 0.847205 + py : 0.873734 + dz2 : 0.031722 d : 0.161942 + dxz : 0.038358 + dyz : 0.026566 + dx2y2 : 0.034211 + dxy : 0.031086 + f0 : 0.001182 f : 0.009586 + f+1 : 0.001349 + f-1 : 0.001060 + f+2 : 0.001917 + f-2 : 0.000787 + f+3 : 0.002009 + f-3 : 0.001283 + g0 : 0.000037 g : 0.000455 + g+1 : 0.000061 + g-1 : 0.000043 + g+2 : 0.000075 + g-2 : 0.000044 + g+3 : 0.000032 + g-3 : 0.000047 + g+4 : 0.000058 + g-4 : 0.000059 + + 8 C s : 3.296536 s : 3.296536 + pz : 0.960773 p : 2.820559 + px : 0.879867 + py : 0.979919 + dz2 : 0.028203 d : 0.113191 + dxz : 0.028411 + dyz : 0.010063 + dx2y2 : 0.031243 + dxy : 0.015271 + f0 : 0.000919 f : 0.006879 + f+1 : 0.000987 + f-1 : 0.000839 + f+2 : 0.001131 + f-2 : 0.000766 + f+3 : 0.001122 + f-3 : 0.001117 + g0 : 0.000055 g : 0.000448 + g+1 : 0.000073 + g-1 : 0.000041 + g+2 : 0.000058 + g-2 : 0.000033 + g+3 : 0.000026 + g-3 : 0.000036 + g+4 : 0.000073 + g-4 : 0.000052 + + 9 C s : 3.178097 s : 3.178097 + pz : 0.929501 p : 2.846871 + px : 0.971119 + py : 0.946251 + dz2 : 0.027970 d : 0.102185 + dxz : 0.013771 + dyz : 0.017163 + dx2y2 : 0.022384 + dxy : 0.020896 + f0 : 0.000822 f : 0.007940 + f+1 : 0.000891 + f-1 : 0.001471 + f+2 : 0.001376 + f-2 : 0.001294 + f+3 : 0.001060 + f-3 : 0.001026 + g0 : 0.000034 g : 0.000477 + g+1 : 0.000028 + g-1 : 0.000052 + g+2 : 0.000056 + g-2 : 0.000064 + g+3 : 0.000057 + g-3 : 0.000076 + g+4 : 0.000039 + g-4 : 0.000070 + + 10 H s : 0.864322 s : 0.864322 + pz : 0.014634 p : 0.042914 + px : 0.013502 + py : 0.014778 + dz2 : 0.001160 d : 0.003714 + dxz : 0.000477 + dyz : 0.000613 + dx2y2 : 0.000808 + dxy : 0.000657 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000007 + f-1 : 0.000003 + f+2 : 0.000005 + f-2 : 0.000003 + f+3 : 0.000004 + f-3 : 0.000002 + + 11 H s : 0.841993 s : 0.841993 + pz : 0.013929 p : 0.046899 + px : 0.015735 + py : 0.017236 + dz2 : 0.001365 d : 0.004441 + dxz : 0.000827 + dyz : 0.001025 + dx2y2 : 0.000634 + dxy : 0.000590 + f0 : 0.000012 f : 0.000038 + f+1 : 0.000004 + f-1 : 0.000005 + f+2 : 0.000007 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000001 + + 12 H s : 0.873052 s : 0.873052 + pz : 0.014662 p : 0.041342 + px : 0.014878 + py : 0.011801 + dz2 : 0.000199 d : 0.004198 + dxz : 0.000153 + dyz : 0.001666 + dx2y2 : 0.000456 + dxy : 0.001724 + f0 : 0.000006 f : 0.000039 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000009 + f-2 : 0.000002 + f+3 : 0.000014 + f-3 : 0.000004 + + 13 H s : 0.813789 s : 0.813789 + pz : 0.014969 p : 0.045835 + px : 0.014751 + py : 0.016116 + dz2 : 0.001428 d : 0.004261 + dxz : 0.000794 + dyz : 0.000651 + dx2y2 : 0.000966 + dxy : 0.000421 + f0 : 0.000012 f : 0.000037 + f+1 : 0.000004 + f-1 : 0.000003 + f+2 : 0.000010 + f-2 : 0.000003 + f+3 : 0.000003 + f-3 : 0.000002 + + 14 H s : 0.861402 s : 0.861402 + pz : 0.012156 p : 0.040029 + px : 0.013367 + py : 0.014506 + dz2 : 0.001271 d : 0.004214 + dxz : 0.000980 + dyz : 0.000981 + dx2y2 : 0.000490 + dxy : 0.000492 + f0 : 0.000014 f : 0.000039 + f+1 : 0.000005 + f-1 : 0.000005 + f+2 : 0.000007 + f-2 : 0.000005 + f+3 : 0.000001 + f-3 : 0.000002 + + 15 H s : 0.845522 s : 0.845522 + pz : 0.013280 p : 0.041904 + px : 0.014708 + py : 0.013917 + dz2 : 0.001479 d : 0.004261 + dxz : 0.000807 + dyz : 0.000398 + dx2y2 : 0.000556 + dxy : 0.001021 + f0 : 0.000008 f : 0.000039 + f+1 : 0.000001 + f-1 : 0.000009 + f+2 : 0.000003 + f-2 : 0.000009 + f+3 : 0.000005 + f-3 : 0.000003 + + 16 H s : 0.873055 s : 0.873055 + pz : 0.014310 p : 0.037367 + px : 0.010492 + py : 0.012566 + dz2 : 0.000582 d : 0.004036 + dxz : 0.000994 + dyz : 0.000558 + dx2y2 : 0.000895 + dxy : 0.001006 + f0 : 0.000002 f : 0.000037 + f+1 : 0.000007 + f-1 : 0.000003 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : 0.000009 + f-3 : 0.000005 + + 17 H s : 0.832567 s : 0.832567 + pz : 0.011432 p : 0.038660 + px : 0.014928 + py : 0.012300 + dz2 : 0.001194 d : 0.003994 + dxz : 0.001016 + dyz : 0.000709 + dx2y2 : 0.000427 + dxy : 0.000648 + f0 : 0.000009 f : 0.000036 + f+1 : 0.000005 + f-1 : 0.000005 + f+2 : 0.000006 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000001 + + 18 H s : 0.869334 s : 0.869334 + pz : 0.013936 p : 0.038014 + px : 0.013051 + py : 0.011027 + dz2 : 0.000393 d : 0.004062 + dxz : 0.000752 + dyz : 0.000892 + dx2y2 : 0.001508 + dxy : 0.000517 + f0 : 0.000003 f : 0.000038 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : 0.000008 + f-3 : 0.000007 + + 19 H s : 0.833621 s : 0.833621 + pz : 0.013093 p : 0.042133 + px : 0.014942 + py : 0.014098 + dz2 : 0.001192 d : 0.004149 + dxz : 0.001113 + dyz : 0.000749 + dx2y2 : 0.000396 + dxy : 0.000698 + f0 : 0.000011 f : 0.000037 + f+1 : 0.000006 + f-1 : 0.000004 + f+2 : 0.000005 + f-2 : 0.000008 + f+3 : 0.000002 + f-3 : 0.000001 + + 20 H s : 0.819275 s : 0.819275 + pz : 0.012433 p : 0.043676 + px : 0.015179 + py : 0.016065 + dz2 : 0.001251 d : 0.004274 + dxz : 0.000470 + dyz : 0.001007 + dx2y2 : 0.000652 + dxy : 0.000894 + f0 : 0.000007 f : 0.000037 + f+1 : 0.000007 + f-1 : 0.000004 + f+2 : 0.000005 + f-2 : 0.000010 + f+3 : 0.000002 + f-3 : 0.000003 + + 21 H s : 0.877081 s : 0.877081 + pz : 0.013663 p : 0.040266 + px : 0.014202 + py : 0.012401 + dz2 : 0.000495 d : 0.004223 + dxz : 0.000468 + dyz : 0.001225 + dx2y2 : 0.000658 + dxy : 0.001377 + f0 : 0.000002 f : 0.000040 + f+1 : 0.000001 + f-1 : 0.000008 + f+2 : 0.000006 + f-2 : 0.000007 + f+3 : 0.000009 + f-3 : 0.000006 + + 22 H s : 0.810086 s : 0.810086 + pz : 0.014532 p : 0.044601 + px : 0.015113 + py : 0.014956 + dz2 : 0.001267 d : 0.004204 + dxz : 0.000554 + dyz : 0.001142 + dx2y2 : 0.000763 + dxy : 0.000478 + f0 : 0.000012 f : 0.000036 + f+1 : 0.000002 + f-1 : 0.000005 + f+2 : 0.000007 + f-2 : 0.000006 + f+3 : 0.000003 + f-3 : 0.000001 + + 23 H s : 0.863357 s : 0.863357 + pz : 0.013956 p : 0.043297 + px : 0.013376 + py : 0.015965 + dz2 : 0.000983 d : 0.004264 + dxz : 0.001341 + dyz : 0.001345 + dx2y2 : 0.000431 + dxy : 0.000166 + f0 : 0.000011 f : 0.000039 + f+1 : 0.000009 + f-1 : 0.000009 + f+2 : 0.000007 + f-2 : 0.000002 + f+3 : 0.000001 + f-3 : 0.000000 + + 24 H s : 0.861862 s : 0.861862 + pz : 0.015852 p : 0.042587 + px : 0.014207 + py : 0.012528 + dz2 : 0.000233 d : 0.004219 + dxz : 0.000098 + dyz : 0.001730 + dx2y2 : 0.000468 + dxy : 0.001689 + f0 : 0.000006 f : 0.000038 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000011 + f-2 : 0.000000 + f+3 : 0.000013 + f-3 : 0.000004 + + 25 H s : 0.860072 s : 0.860072 + pz : 0.014883 p : 0.042303 + px : 0.013154 + py : 0.014266 + dz2 : 0.000178 d : 0.003701 + dxz : 0.001284 + dyz : 0.000290 + dx2y2 : 0.001056 + dxy : 0.000894 + f0 : 0.000005 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000004 + f-2 : 0.000005 + f+3 : 0.000012 + f-3 : 0.000002 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.098933 + 1 C : 0.128271 + 2 C : 0.006169 + 3 C : 0.168676 + 4 C : 0.138381 + 5 C : 0.151220 + 6 C : 0.165557 + 7 C : -0.009982 + 8 C : 0.134434 + 9 C : 0.096451 + 10 H : -0.090743 + 11 H : -0.062533 + 12 H : -0.059975 + 13 H : -0.052215 + 14 H : -0.069131 + 15 H : -0.067187 + 16 H : -0.068268 + 17 H : -0.068461 + 18 H : -0.071825 + 19 H : -0.073086 + 20 H : -0.062174 + 21 H : -0.067132 + 22 H : -0.054878 + 23 H : -0.060595 + 24 H : -0.059568 + 25 H : -0.090340 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.602545 s : 2.602545 + pz : 0.891206 p : 2.726382 + px : 0.913348 + py : 0.921829 + dz2 : 0.066048 d : 0.521777 + dxz : 0.124549 + dyz : 0.075350 + dx2y2 : 0.122373 + dxy : 0.133457 + f0 : 0.005482 f : 0.047888 + f+1 : 0.003270 + f-1 : 0.006467 + f+2 : 0.007066 + f-2 : 0.007963 + f+3 : 0.010967 + f-3 : 0.006674 + g0 : 0.000225 g : 0.002474 + g+1 : 0.000193 + g-1 : 0.000325 + g+2 : 0.000257 + g-2 : 0.000204 + g+3 : 0.000237 + g-3 : 0.000433 + g+4 : 0.000312 + g-4 : 0.000287 + + 1 C s : 2.533803 s : 2.533803 + pz : 0.898343 p : 2.729791 + px : 0.911618 + py : 0.919830 + dz2 : 0.127569 d : 0.553304 + dxz : 0.140984 + dyz : 0.056073 + dx2y2 : 0.141442 + dxy : 0.087237 + f0 : 0.008131 f : 0.053342 + f+1 : 0.007707 + f-1 : 0.006813 + f+2 : 0.006881 + f-2 : 0.008216 + f+3 : 0.008387 + f-3 : 0.007207 + g0 : 0.000121 g : 0.001488 + g+1 : 0.000273 + g-1 : 0.000094 + g+2 : 0.000184 + g-2 : 0.000147 + g+3 : 0.000119 + g-3 : 0.000187 + g+4 : 0.000272 + g-4 : 0.000092 + + 2 C s : 2.534130 s : 2.534130 + pz : 0.911482 p : 2.707089 + px : 0.895163 + py : 0.900443 + dz2 : 0.120361 d : 0.682797 + dxz : 0.142130 + dyz : 0.133498 + dx2y2 : 0.148494 + dxy : 0.138314 + f0 : 0.009939 f : 0.067874 + f+1 : 0.007621 + f-1 : 0.007806 + f+2 : 0.010472 + f-2 : 0.009901 + f+3 : 0.012858 + f-3 : 0.009277 + g0 : 0.000177 g : 0.001941 + g+1 : 0.000240 + g-1 : 0.000172 + g+2 : 0.000201 + g-2 : 0.000187 + g+3 : 0.000167 + g-3 : 0.000247 + g+4 : 0.000259 + g-4 : 0.000292 + + 3 C s : 2.537945 s : 2.537945 + pz : 0.934499 p : 2.711064 + px : 0.877519 + py : 0.899045 + dz2 : 0.065679 d : 0.529023 + dxz : 0.093814 + dyz : 0.122416 + dx2y2 : 0.130555 + dxy : 0.116559 + f0 : 0.005236 f : 0.051957 + f+1 : 0.006238 + f-1 : 0.005687 + f+2 : 0.008262 + f-2 : 0.006569 + f+3 : 0.010205 + f-3 : 0.009761 + g0 : 0.000081 g : 0.001335 + g+1 : 0.000179 + g-1 : 0.000057 + g+2 : 0.000081 + g-2 : 0.000145 + g+3 : 0.000148 + g-3 : 0.000141 + g+4 : 0.000274 + g-4 : 0.000229 + + 4 C s : 2.538231 s : 2.538231 + pz : 0.912327 p : 2.714037 + px : 0.908174 + py : 0.893536 + dz2 : 0.098461 d : 0.555751 + dxz : 0.089156 + dyz : 0.138389 + dx2y2 : 0.105280 + dxy : 0.124466 + f0 : 0.006427 f : 0.052221 + f+1 : 0.005932 + f-1 : 0.008168 + f+2 : 0.007411 + f-2 : 0.007873 + f+3 : 0.006823 + f-3 : 0.009588 + g0 : 0.000095 g : 0.001379 + g+1 : 0.000138 + g-1 : 0.000181 + g+2 : 0.000108 + g-2 : 0.000161 + g+3 : 0.000143 + g-3 : 0.000206 + g+4 : 0.000101 + g-4 : 0.000245 + + 5 C s : 2.538596 s : 2.538596 + pz : 0.904450 p : 2.713692 + px : 0.897748 + py : 0.911495 + dz2 : 0.105160 d : 0.542977 + dxz : 0.097958 + dyz : 0.118755 + dx2y2 : 0.084835 + dxy : 0.136268 + f0 : 0.006081 f : 0.052161 + f+1 : 0.007887 + f-1 : 0.007909 + f+2 : 0.008854 + f-2 : 0.006372 + f+3 : 0.008044 + f-3 : 0.007013 + g0 : 0.000099 g : 0.001354 + g+1 : 0.000118 + g-1 : 0.000184 + g+2 : 0.000158 + g-2 : 0.000130 + g+3 : 0.000170 + g-3 : 0.000209 + g+4 : 0.000181 + g-4 : 0.000105 + + 6 C s : 2.533659 s : 2.533659 + pz : 0.903915 p : 2.714059 + px : 0.900172 + py : 0.909972 + dz2 : 0.095970 d : 0.533331 + dxz : 0.143321 + dyz : 0.089020 + dx2y2 : 0.120731 + dxy : 0.084288 + f0 : 0.008041 f : 0.052047 + f+1 : 0.008116 + f-1 : 0.006227 + f+2 : 0.008865 + f-2 : 0.006429 + f+3 : 0.007698 + f-3 : 0.006671 + g0 : 0.000160 g : 0.001348 + g+1 : 0.000100 + g-1 : 0.000165 + g+2 : 0.000154 + g-2 : 0.000167 + g+3 : 0.000167 + g-3 : 0.000163 + g+4 : 0.000173 + g-4 : 0.000098 + + 7 C s : 2.532386 s : 2.532386 + pz : 0.912555 p : 2.710323 + px : 0.901683 + py : 0.896085 + dz2 : 0.128509 d : 0.696973 + dxz : 0.151187 + dyz : 0.120108 + dx2y2 : 0.159220 + dxy : 0.137949 + f0 : 0.008512 f : 0.068325 + f+1 : 0.009219 + f-1 : 0.007967 + f+2 : 0.012175 + f-2 : 0.007128 + f+3 : 0.013784 + f-3 : 0.009540 + g0 : 0.000145 g : 0.001975 + g+1 : 0.000184 + g-1 : 0.000245 + g+2 : 0.000257 + g-2 : 0.000138 + g+3 : 0.000170 + g-3 : 0.000259 + g+4 : 0.000274 + g-4 : 0.000304 + + 8 C s : 2.535863 s : 2.535863 + pz : 0.918378 p : 2.727786 + px : 0.890848 + py : 0.918560 + dz2 : 0.130418 d : 0.547038 + dxz : 0.129085 + dyz : 0.046098 + dx2y2 : 0.149881 + dxy : 0.091556 + f0 : 0.006809 f : 0.053408 + f+1 : 0.007628 + f-1 : 0.006316 + f+2 : 0.008203 + f-2 : 0.007870 + f+3 : 0.008187 + f-3 : 0.008395 + g0 : 0.000079 g : 0.001472 + g+1 : 0.000262 + g-1 : 0.000084 + g+2 : 0.000141 + g-2 : 0.000146 + g+3 : 0.000260 + g-3 : 0.000145 + g+4 : 0.000253 + g-4 : 0.000102 + + 9 C s : 2.602651 s : 2.602651 + pz : 0.879096 p : 2.727133 + px : 0.926366 + py : 0.921671 + dz2 : 0.125782 d : 0.523291 + dxz : 0.077387 + dyz : 0.092646 + dx2y2 : 0.108119 + dxy : 0.119357 + f0 : 0.004684 f : 0.048002 + f+1 : 0.006542 + f-1 : 0.006925 + f+2 : 0.008345 + f-2 : 0.007545 + f+3 : 0.007347 + f-3 : 0.006614 + g0 : 0.000199 g : 0.002471 + g+1 : 0.000230 + g-1 : 0.000391 + g+2 : 0.000280 + g-2 : 0.000240 + g+3 : 0.000442 + g-3 : 0.000366 + g+4 : 0.000106 + g-4 : 0.000216 + + 10 H s : 0.799079 s : 0.799079 + pz : 0.083447 p : 0.231019 + px : 0.082860 + py : 0.064713 + dz2 : 0.014937 d : 0.059017 + dxz : 0.011978 + dyz : 0.009692 + dx2y2 : 0.012178 + dxy : 0.010233 + f0 : 0.000191 f : 0.001628 + f+1 : 0.000345 + f-1 : 0.000135 + f+2 : 0.000336 + f-2 : 0.000272 + f+3 : 0.000219 + f-3 : 0.000130 + + 11 H s : 0.756823 s : 0.756823 + pz : 0.096115 p : 0.241513 + px : 0.077035 + py : 0.068362 + dz2 : 0.020337 d : 0.062560 + dxz : 0.014506 + dyz : 0.014334 + dx2y2 : 0.007125 + dxy : 0.006257 + f0 : 0.000503 f : 0.001638 + f+1 : 0.000292 + f-1 : 0.000202 + f+2 : 0.000289 + f-2 : 0.000255 + f+3 : 0.000065 + f-3 : 0.000031 + + 12 H s : 0.765520 s : 0.765520 + pz : 0.061696 p : 0.230518 + px : 0.058388 + py : 0.110435 + dz2 : 0.004456 d : 0.062284 + dxz : 0.001076 + dyz : 0.021731 + dx2y2 : 0.012781 + dxy : 0.022240 + f0 : 0.000228 f : 0.001653 + f+1 : 0.000036 + f-1 : 0.000167 + f+2 : 0.000336 + f-2 : 0.000056 + f+3 : 0.000546 + f-3 : 0.000284 + + 13 H s : 0.757768 s : 0.757768 + pz : 0.093114 p : 0.228496 + px : 0.067656 + py : 0.067727 + dz2 : 0.020304 d : 0.064239 + dxz : 0.014157 + dyz : 0.013091 + dx2y2 : 0.010173 + dxy : 0.006514 + f0 : 0.000443 f : 0.001712 + f+1 : 0.000233 + f-1 : 0.000244 + f+2 : 0.000383 + f-2 : 0.000241 + f+3 : 0.000094 + f-3 : 0.000075 + + 14 H s : 0.774498 s : 0.774498 + pz : 0.099006 p : 0.230995 + px : 0.061886 + py : 0.070103 + dz2 : 0.018861 d : 0.061980 + dxz : 0.014811 + dyz : 0.016922 + dx2y2 : 0.005415 + dxy : 0.005971 + f0 : 0.000473 f : 0.001658 + f+1 : 0.000240 + f-1 : 0.000317 + f+2 : 0.000282 + f-2 : 0.000261 + f+3 : 0.000031 + f-3 : 0.000056 + + 15 H s : 0.767987 s : 0.767987 + pz : 0.089748 p : 0.234794 + px : 0.058282 + py : 0.086764 + dz2 : 0.018579 d : 0.062743 + dxz : 0.010379 + dyz : 0.012579 + dx2y2 : 0.009220 + dxy : 0.011986 + f0 : 0.000309 f : 0.001663 + f+1 : 0.000055 + f-1 : 0.000389 + f+2 : 0.000250 + f-2 : 0.000367 + f+3 : 0.000174 + f-3 : 0.000119 + + 16 H s : 0.776023 s : 0.776023 + pz : 0.068113 p : 0.228982 + px : 0.094586 + py : 0.066283 + dz2 : 0.008959 d : 0.061606 + dxz : 0.014571 + dyz : 0.006729 + dx2y2 : 0.015520 + dxy : 0.015828 + f0 : 0.000107 f : 0.001657 + f+1 : 0.000323 + f-1 : 0.000095 + f+2 : 0.000208 + f-2 : 0.000246 + f+3 : 0.000393 + f-3 : 0.000284 + + 17 H s : 0.769708 s : 0.769708 + pz : 0.097005 p : 0.235010 + px : 0.065180 + py : 0.072824 + dz2 : 0.018384 d : 0.062090 + dxz : 0.015749 + dyz : 0.014568 + dx2y2 : 0.005319 + dxy : 0.008069 + f0 : 0.000390 f : 0.001654 + f+1 : 0.000281 + f-1 : 0.000297 + f+2 : 0.000260 + f-2 : 0.000318 + f+3 : 0.000066 + f-3 : 0.000042 + + 18 H s : 0.777737 s : 0.777737 + pz : 0.065604 p : 0.230754 + px : 0.082056 + py : 0.083093 + dz2 : 0.005984 d : 0.061675 + dxz : 0.010733 + dyz : 0.012805 + dx2y2 : 0.019601 + dxy : 0.012552 + f0 : 0.000167 f : 0.001659 + f+1 : 0.000136 + f-1 : 0.000156 + f+2 : 0.000147 + f-2 : 0.000350 + f+3 : 0.000361 + f-3 : 0.000343 + + 19 H s : 0.769947 s : 0.769947 + pz : 0.095990 p : 0.239137 + px : 0.066045 + py : 0.077102 + dz2 : 0.019774 d : 0.062347 + dxz : 0.014993 + dyz : 0.014529 + dx2y2 : 0.005302 + dxy : 0.007749 + f0 : 0.000439 f : 0.001655 + f+1 : 0.000261 + f-1 : 0.000325 + f+2 : 0.000243 + f-2 : 0.000290 + f+3 : 0.000061 + f-3 : 0.000036 + + 20 H s : 0.761587 s : 0.761587 + pz : 0.086151 p : 0.236296 + px : 0.085979 + py : 0.064165 + dz2 : 0.017310 d : 0.062625 + dxz : 0.013032 + dyz : 0.013202 + dx2y2 : 0.008412 + dxy : 0.010669 + f0 : 0.000271 f : 0.001667 + f+1 : 0.000381 + f-1 : 0.000150 + f+2 : 0.000259 + f-2 : 0.000388 + f+3 : 0.000085 + f-3 : 0.000133 + + 21 H s : 0.771322 s : 0.771322 + pz : 0.067828 p : 0.231837 + px : 0.061193 + py : 0.102816 + dz2 : 0.008000 d : 0.062310 + dxz : 0.004605 + dyz : 0.017559 + dx2y2 : 0.014050 + dxy : 0.018095 + f0 : 0.000123 f : 0.001662 + f+1 : 0.000032 + f-1 : 0.000343 + f+2 : 0.000262 + f-2 : 0.000211 + f+3 : 0.000376 + f-3 : 0.000316 + + 22 H s : 0.758514 s : 0.758514 + pz : 0.096185 p : 0.230463 + px : 0.075268 + py : 0.059010 + dz2 : 0.020089 d : 0.064187 + dxz : 0.014432 + dyz : 0.015409 + dx2y2 : 0.008187 + dxy : 0.006071 + f0 : 0.000468 f : 0.001714 + f+1 : 0.000302 + f-1 : 0.000232 + f+2 : 0.000315 + f-2 : 0.000280 + f+3 : 0.000081 + f-3 : 0.000036 + + 23 H s : 0.764735 s : 0.764735 + pz : 0.105510 p : 0.232469 + px : 0.060426 + py : 0.066533 + dz2 : 0.018805 d : 0.061761 + dxz : 0.018715 + dyz : 0.018041 + dx2y2 : 0.004187 + dxy : 0.002012 + f0 : 0.000525 f : 0.001630 + f+1 : 0.000402 + f-1 : 0.000353 + f+2 : 0.000216 + f-2 : 0.000111 + f+3 : 0.000015 + f-3 : 0.000008 + + 24 H s : 0.764653 s : 0.764653 + pz : 0.062968 p : 0.231129 + px : 0.056693 + py : 0.111468 + dz2 : 0.004679 d : 0.062136 + dxz : 0.000241 + dyz : 0.022615 + dx2y2 : 0.012905 + dxy : 0.021696 + f0 : 0.000216 f : 0.001649 + f+1 : 0.000040 + f-1 : 0.000181 + f+2 : 0.000382 + f-2 : 0.000003 + f+3 : 0.000542 + f-3 : 0.000285 + + 25 H s : 0.799005 s : 0.799005 + pz : 0.059781 p : 0.230691 + px : 0.104061 + py : 0.066848 + dz2 : 0.004440 d : 0.059016 + dxz : 0.017369 + dyz : 0.003430 + dx2y2 : 0.017362 + dxy : 0.016415 + f0 : 0.000224 f : 0.001629 + f+1 : 0.000139 + f-1 : 0.000060 + f+2 : 0.000178 + f-2 : 0.000203 + f+3 : 0.000538 + f-3 : 0.000287 + + + + ***************************** + * 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 6.1395 6.0000 -0.1395 3.9747 3.9747 0.0000 + 1 C 6.1931 6.0000 -0.1931 3.9239 3.9239 0.0000 + 2 C 6.0402 6.0000 -0.0402 3.6508 3.6508 0.0000 + 3 C 6.2673 6.0000 -0.2673 3.8716 3.8716 0.0000 + 4 C 6.2274 6.0000 -0.2274 3.8514 3.8514 0.0000 + 5 C 6.2332 6.0000 -0.2332 3.8764 3.8764 0.0000 + 6 C 6.2457 6.0000 -0.2457 3.8484 3.8484 0.0000 + 7 C 5.9414 6.0000 0.0586 3.5588 3.5588 0.0000 + 8 C 6.2376 6.0000 -0.2376 3.9654 3.9654 0.0000 + 9 C 6.1356 6.0000 -0.1356 3.9332 3.9332 0.0000 + 10 H 0.9110 1.0000 0.0890 1.0255 1.0255 0.0000 + 11 H 0.8934 1.0000 0.1066 1.0139 1.0139 0.0000 + 12 H 0.9186 1.0000 0.0814 1.0259 1.0259 0.0000 + 13 H 0.8639 1.0000 0.1361 1.0184 1.0184 0.0000 + 14 H 0.9057 1.0000 0.0943 1.0210 1.0210 0.0000 + 15 H 0.8917 1.0000 0.1083 1.0142 1.0142 -0.0000 + 16 H 0.9145 1.0000 0.0855 1.0264 1.0264 0.0000 + 17 H 0.8753 1.0000 0.1247 0.9985 0.9985 0.0000 + 18 H 0.9114 1.0000 0.0886 1.0210 1.0210 0.0000 + 19 H 0.8799 1.0000 0.1201 1.0041 1.0041 0.0000 + 20 H 0.8673 1.0000 0.1327 1.0188 1.0188 0.0000 + 21 H 0.9216 1.0000 0.0784 1.0365 1.0365 -0.0000 + 22 H 0.8589 1.0000 0.1411 0.9900 0.9900 0.0000 + 23 H 0.9110 1.0000 0.0890 1.0245 1.0245 0.0000 + 24 H 0.9087 1.0000 0.0913 1.0128 1.0128 0.0000 + 25 H 0.9061 1.0000 0.0939 1.0198 1.0198 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.0156 B( 0-C , 9-C ) : 1.8658 B( 0-C , 10-H ) : 0.9826 +B( 1-C , 2-C ) : 0.8987 B( 1-C , 11-H ) : 0.9703 B( 1-C , 12-H ) : 0.9749 +B( 2-C , 3-C ) : 0.9034 B( 2-C , 7-C ) : 0.8701 B( 2-C , 13-H ) : 0.9866 +B( 3-C , 4-C ) : 0.9499 B( 3-C , 14-H ) : 0.9935 B( 3-C , 15-H ) : 0.9897 +B( 4-C , 5-C ) : 0.9579 B( 4-C , 16-H ) : 0.9860 B( 4-C , 17-H ) : 0.9708 +B( 5-C , 6-C ) : 0.9302 B( 5-C , 18-H ) : 0.9911 B( 5-C , 19-H ) : 0.9788 +B( 6-C , 7-C ) : 0.8953 B( 6-C , 20-H ) : 0.9914 B( 6-C , 21-H ) : 0.9926 +B( 7-C , 8-C ) : 0.9120 B( 7-C , 22-H ) : 0.9758 B( 8-C , 9-C ) : 1.0193 +B( 8-C , 23-H ) : 0.9777 B( 8-C , 24-H ) : 0.9786 B( 9-C , 25-H ) : 0.9818 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 2 min 18 sec + +Total time .... 138.789 sec +Sum of individual times .... 131.861 sec ( 95.0%) + +SCF preparation .... 0.897 sec ( 0.6%) +Fock matrix formation .... 116.411 sec ( 83.9%) + Startup .... 0.362 sec ( 0.3% of F) + Split-RI-J .... 94.290 sec ( 81.0% of F) + XC integration .... 27.120 sec ( 23.3% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.765 sec ( 10.2% of XC) + Density eval. .... 9.228 sec ( 34.0% of XC) + XC-Functional eval. .... 0.078 sec ( 0.3% of XC) + XC-Potential eval. .... 11.810 sec ( 43.5% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.273 sec ( 0.9%) +Total Energy calculation .... 0.535 sec ( 0.4%) +Population analysis .... 0.524 sec ( 0.4%) +Orbital Transformation .... 1.544 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 6.643 sec ( 4.8%) +SOSCF solution .... 4.033 sec ( 2.9%) +Finished LeanSCF after 139.0 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 246.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 26 +Number of basis functions ... 1538 +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 ( 16 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 16 nuclei) +Geometric perturbations ... NO ( 26 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.2603, 0.0197, 0.0448) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 9.6 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 8.6 sec) + +Property integrals calculated in 18.6 sec + +Maximum memory used throughout the entire PROPINT-calculation: 251.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -390.309955869937 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 26 +Number of basis functions ... 1538 +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 ... -0.260310 0.019727 0.044781 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 78 perturbations) +Nucleus-orbit perturbations ... YES ( 42 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 98 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 42 +Total number of triplet perturbations ... 98 +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 ... 1538 +Dimension of the CPSCF-problem ... 57000 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 42 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.9637e-17 ( 4.2 sec 42/ 42 done) + +CP-SCF equations solved in 4.4 sec +Response densities calculated in 3.0 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1538 +Dimension of the CPSCF-problem ... 57000 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 98 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.9989e-01 ( 71.1 sec 0/ 98 done) + ITERATION 1: ||err||_max = 8.0879e-02 ( 69.4 sec 0/ 98 done) + ITERATION 2: ||err||_max = 2.1712e-02 ( 71.3 sec 0/ 98 done) + ITERATION 3: ||err||_max = 2.0128e-03 ( 65.7 sec 29/ 98 done) + ITERATION 4: ||err||_max = 2.6494e-04 ( 51.6 sec 92/ 98 done) + ITERATION 5: ||err||_max = 2.8451e-05 ( 6.7 sec 98/ 98 done) + +CP-SCF equations solved in 336.0 sec +Response densities calculated in 0.1 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 3767.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 26 +Number of basis functions ... 1538 +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 ... -0.260310 0.019727 0.044781 + +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 ( 16 nuclei, 99 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 : -390.3099558699367435 Eh +Basis : AO + X Y Z +Electronic contribution: -3.518511562 0.273163788 0.504841647 +Nuclear contribution : 3.667901781 -0.277962939 -0.416441357 + ----------------------------------------- +Total Dipole Moment : 0.149390219 -0.004799151 0.088400290 + ----------------------------------------- +Magnitude (a.u.) : 0.173652183 +Magnitude (Debye) : 0.441388770 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.077044 0.037410 0.032305 +Rotational constants in MHz : 2309.729500 1121.538493 968.478205 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -0.144930 0.027297 -0.091680 +x,y,z [Debye]: -0.368383 0.069385 -0.233032 + + + +Dipole moment calculation done in 0.2 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 99 + ---- + Number of nuclear pairs to calculate DSO terms: 99 + Number of nuclear pairs to calculate PSO terms: 99 + Number of nuclear pairs to calculate FC terms: 99 + Number of nuclear pairs to calculate SD terms: 99 + Number of nuclear pairs to calculate SD/FC terms: 99 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 2.3 sec) + +Processing PSO nuclear pairs ... done ( 4.7 sec) +Processing SD/FC nuclear pairs ... done ( 9.4 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6605 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.5296 -0.9932 2.2634 + 0.0916 -2.0992 0.4268 + -4.0665 0.3919 -3.1228 +Paramagnetic contribution to J (Hz): + -2.7556 1.0191 -2.3145 + -0.0168 1.7510 -0.4290 + 4.0054 -0.4518 2.7533 +Fermi-contact contribution to J (Hz): + 2.1607 0.0000 0.0000 + 0.0000 2.1607 0.0000 + 0.0000 0.0000 2.1607 +Spin-dipolar contribution to J (Hz): + 0.0787 0.0058 0.0970 + 0.0803 -0.0433 -0.0617 + -0.1060 0.0245 0.0796 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0142 -0.7026 0.2995 + -0.7026 -0.0308 0.1275 + 0.2995 0.1275 0.0165 + +Total spin-spin coupling tensor J (Hz): + 3.0276 -0.6708 0.3454 + -0.5475 1.7383 0.0636 + 0.1324 0.0921 1.8874 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -1.620 -2.675 2.602 iso= -0.564 + J[10,11](PSO) 1.515 2.288 -2.054 iso= 0.583 + J[10,11](FC) 2.161 2.161 2.161 iso= 2.161 + J[10,11](SD) 0.031 0.049 0.034 iso= 0.038 + J[10,11](SD/FC) -0.650 0.098 0.552 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 1.437 1.921 3.296 iso= 2.218 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5066 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1739 -0.2040 1.6461 + 6.0105 -0.6124 3.3648 + 0.2695 0.2034 -0.8331 +Paramagnetic contribution to J (Hz): + -0.7450 0.7486 -1.3334 + -5.4197 0.5768 -3.2098 + -0.0025 -0.0261 0.5196 +Fermi-contact contribution to J (Hz): + 5.5085 0.0000 0.0000 + 0.0000 5.5085 0.0000 + 0.0000 0.0000 5.5085 +Spin-dipolar contribution to J (Hz): + 0.1792 -0.0187 0.0476 + 0.0759 0.2099 0.0441 + 0.0701 -0.1377 0.0354 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0292 -0.0563 0.3693 + -0.0563 -0.3487 0.3110 + 0.3693 0.3110 0.3780 + +Total spin-spin coupling tensor J (Hz): + 6.0874 0.4695 0.7296 + 0.6104 5.3340 0.5100 + 0.7065 0.3506 5.6084 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -2.506 -1.298 3.532 iso= -0.091 + J[10,12](PSO) 2.205 0.905 -2.759 iso= 0.117 + J[10,12](FC) 5.508 5.508 5.508 iso= 5.508 + J[10,12](SD) 0.204 0.035 0.185 iso= 0.142 + J[10,12](SD/FC) -0.393 -0.048 0.441 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 5.019 5.104 6.907 iso= 5.677 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3002 -0.5571 0.9167 + 1.2730 -2.4903 1.2395 + 3.1489 -0.4823 0.5272 +Paramagnetic contribution to J (Hz): + 1.3113 0.5333 -0.7109 + -1.2398 2.3610 -1.1841 + -2.9752 0.4755 -0.4925 +Fermi-contact contribution to J (Hz): + -0.5296 0.0000 0.0000 + 0.0000 -0.5296 0.0000 + 0.0000 0.0000 -0.5296 +Spin-dipolar contribution to J (Hz): + -0.0439 -0.0477 -0.0221 + -0.0100 -0.0234 0.0178 + -0.0119 0.0148 -0.0369 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0312 0.0319 -0.0828 + 0.0319 0.1757 -0.1289 + -0.0828 -0.1289 -0.1445 + +Total spin-spin coupling tensor J (Hz): + -0.5936 -0.0396 0.1010 + 0.0550 -0.5067 -0.0557 + 0.0791 -0.1209 -0.6764 + + Diagonalized JT*J matrix: + + J[10,13](DSO) -1.558 -0.055 -1.650 iso= -1.088 + J[10,13](PSO) 1.515 0.138 1.528 iso= 1.060 + J[10,13](FC) -0.530 -0.530 -0.530 iso= -0.530 + J[10,13](SD) -0.032 -0.065 -0.007 iso= -0.035 + J[10,13](SD/FC) 0.143 -0.043 -0.100 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) -0.462 -0.556 -0.759 iso= -0.592 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7608 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6699 -0.2931 1.1206 + 1.5778 -1.3141 0.7845 + -0.3862 -0.0600 -1.2763 +Paramagnetic contribution to J (Hz): + -0.5308 0.3385 -1.0745 + -1.5244 1.2619 -0.7633 + 0.4328 0.0762 1.2255 +Fermi-contact contribution to J (Hz): + 0.2842 0.0000 0.0000 + 0.0000 0.2842 0.0000 + 0.0000 0.0000 0.2842 +Spin-dipolar contribution to J (Hz): + 0.0035 -0.0134 0.0070 + 0.0096 0.0083 0.0104 + -0.0137 0.0021 0.0033 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0481 -0.0461 -0.0026 + -0.0461 0.0191 0.0309 + -0.0026 0.0309 0.0290 + +Total spin-spin coupling tensor J (Hz): + 0.3787 -0.0141 0.0505 + 0.0168 0.2594 0.0625 + 0.0304 0.0492 0.2656 + + Diagonalized JT*J matrix: + + J[10,15](DSO) -1.505 -1.219 0.804 iso= -0.640 + J[10,15](PSO) 1.443 1.163 -0.649 iso= 0.652 + J[10,15](FC) 0.284 0.284 0.284 iso= 0.284 + J[10,15](SD) 0.000 0.014 0.001 iso= 0.005 + J[10,15](SD/FC) -0.019 0.065 -0.046 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) 0.203 0.307 0.394 iso= 0.301 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7173 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9393 -0.5845 0.9314 + -0.1103 -0.6390 -0.1767 + -1.4979 0.4899 -1.0049 +Paramagnetic contribution to J (Hz): + -0.8338 0.5220 -0.9428 + 0.0777 0.5832 0.1747 + 1.4759 -0.4854 0.9409 +Fermi-contact contribution to J (Hz): + -0.0077 0.0000 0.0000 + 0.0000 -0.0077 0.0000 + 0.0000 0.0000 -0.0077 +Spin-dipolar contribution to J (Hz): + -0.0161 -0.0056 0.0077 + 0.0065 -0.0171 0.0018 + -0.0050 0.0039 0.0040 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0072 0.0244 0.0207 + 0.0244 0.0117 -0.0087 + 0.0207 -0.0087 -0.0045 + +Total spin-spin coupling tensor J (Hz): + 0.0746 -0.0437 0.0171 + -0.0016 -0.0690 -0.0089 + -0.0062 -0.0003 -0.0723 + + Diagonalized JT*J matrix: + + J[10,19](DSO) 0.002 -0.858 0.151 iso= -0.235 + J[10,19](PSO) 0.001 0.791 -0.102 iso= 0.230 + J[10,19](FC) -0.008 -0.008 -0.008 iso= -0.008 + J[10,19](SD) -0.015 0.002 -0.016 iso= -0.010 + J[10,19](SD/FC) 0.010 -0.002 -0.008 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,19](Total) -0.009 -0.075 0.017 iso= -0.022 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7648 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2375 -0.6239 1.0327 + -2.1261 0.5910 -1.2761 + -1.2013 0.8906 -1.1282 +Paramagnetic contribution to J (Hz): + -0.1900 0.4695 -0.9751 + 1.9327 -0.5654 1.2497 + 1.2052 -0.8844 1.0160 +Fermi-contact contribution to J (Hz): + 0.0044 0.0000 0.0000 + 0.0000 0.0044 0.0000 + 0.0000 0.0000 0.0044 +Spin-dipolar contribution to J (Hz): + -0.0311 0.0580 0.0001 + -0.0528 0.0123 0.0099 + 0.0133 0.0134 -0.0104 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0500 0.0316 0.0170 + 0.0316 -0.0488 -0.0488 + 0.0170 -0.0488 -0.0013 + +Total spin-spin coupling tensor J (Hz): + 0.0708 -0.0648 0.0747 + -0.2146 -0.0064 -0.0654 + 0.0343 -0.0291 -0.1194 + + Diagonalized JT*J matrix: + + J[10,20](DSO) 0.332 -0.801 0.169 iso= -0.100 + J[10,20](PSO) -0.340 0.700 -0.099 iso= 0.087 + J[10,20](FC) 0.004 0.004 0.004 iso= 0.004 + J[10,20](SD) 0.012 -0.017 -0.024 iso= -0.010 + J[10,20](SD/FC) -0.039 -0.013 0.052 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,20](Total) -0.030 -0.127 0.103 iso= -0.018 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0883 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7871 -0.0312 -0.0531 + -0.7538 -2.1953 -0.6654 + 2.1685 -1.9641 0.5360 +Paramagnetic contribution to J (Hz): + 2.6941 0.0253 0.0679 + 0.6964 2.1529 0.5294 + -2.0796 1.8661 -0.4560 +Fermi-contact contribution to J (Hz): + -3.3017 0.0000 0.0000 + 0.0000 -3.3017 0.0000 + 0.0000 0.0000 -3.3017 +Spin-dipolar contribution to J (Hz): + 0.0266 0.0478 0.0206 + 0.0044 0.0307 -0.0052 + 0.0256 -0.0222 0.0247 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0808 0.6686 -0.5599 + 0.6686 0.3243 -0.0858 + -0.5599 -0.0858 -0.4050 + +Total spin-spin coupling tensor J (Hz): + -3.2872 0.7105 -0.5245 + 0.6156 -2.9890 -0.2270 + -0.4455 -0.2061 -3.6020 + + Diagonalized JT*J matrix: + + J[10,23](DSO) -2.300 -2.460 0.314 iso= -1.482 + J[10,23](PSO) 2.256 2.356 -0.221 iso= 1.464 + J[10,23](FC) -3.302 -3.302 -3.302 iso= -3.302 + J[10,23](SD) 0.048 -0.007 0.041 iso= 0.027 + J[10,23](SD/FC) 1.013 -0.154 -0.859 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,23](Total) -2.284 -3.567 -4.027 iso= -3.293 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2059 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5962 -0.2682 0.2909 + -2.0672 -0.4037 -2.5250 + 0.9149 -0.7808 -1.5214 +Paramagnetic contribution to J (Hz): + 2.5172 0.2013 -0.2696 + 1.9757 0.4608 2.4006 + -0.8459 0.6418 1.5199 +Fermi-contact contribution to J (Hz): + -1.5494 0.0000 0.0000 + 0.0000 -1.5494 0.0000 + 0.0000 0.0000 -1.5494 +Spin-dipolar contribution to J (Hz): + 0.0499 -0.0216 0.0127 + 0.0000 -0.0025 -0.0121 + 0.0000 -0.0166 -0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0314 0.3795 -0.3397 + 0.3795 0.1491 0.0615 + -0.3397 0.0615 -0.1805 + +Total spin-spin coupling tensor J (Hz): + -1.5471 0.2910 -0.3058 + 0.2881 -1.3457 -0.0749 + -0.2707 -0.0940 -1.7344 + + Diagonalized JT*J matrix: + + J[10,24](DSO) -1.845 -2.121 -0.555 iso= -1.507 + J[10,24](PSO) 1.819 2.053 0.626 iso= 1.499 + J[10,24](FC) -1.549 -1.549 -1.549 iso= -1.549 + J[10,24](SD) 0.012 0.000 0.032 iso= 0.015 + J[10,24](SD/FC) 0.511 0.008 -0.519 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,24](Total) -1.052 -1.610 -1.965 iso= -1.542 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4314 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0382 3.5823 -3.9749 + -1.7822 1.9651 -3.6317 + 0.8036 -1.2356 0.2975 +Paramagnetic contribution to J (Hz): + 2.0256 -3.5227 3.6912 + 2.1908 -1.6031 3.0563 + -1.4146 0.5004 -0.4020 +Fermi-contact contribution to J (Hz): + 10.6066 0.0000 0.0000 + 0.0000 10.6066 0.0000 + 0.0000 0.0000 10.6066 +Spin-dipolar contribution to J (Hz): + -0.0135 0.3748 -0.2442 + -0.2419 0.0514 -0.2978 + 0.2781 -0.0200 -0.0308 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1882 -0.0824 0.0883 + -0.0824 -0.1866 0.2148 + 0.0883 0.2148 -0.0017 + +Total spin-spin coupling tensor J (Hz): + 9.7688 0.3520 -0.4395 + 0.0843 10.8334 -0.6584 + -0.2445 -0.5404 10.4695 + + Diagonalized JT*J matrix: + + J[10,25](DSO) -3.671 -1.197 4.092 iso= -0.259 + J[10,25](PSO) 2.474 0.709 -3.162 iso= 0.007 + J[10,25](FC) 10.607 10.607 10.607 iso= 10.607 + J[10,25](SD) -0.004 -0.172 0.183 iso= 0.002 + J[10,25](SD/FC) 0.223 0.128 -0.351 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,25](Total) 9.629 10.074 11.368 iso= 10.357 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7598 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2066 -1.9061 -3.1432 + -6.9574 1.8904 11.7044 + -1.5754 1.9185 -2.4330 +Paramagnetic contribution to J (Hz): + 2.5481 0.9901 2.0780 + 5.6843 -0.4747 -10.1080 + 0.5771 -0.9016 2.6084 +Fermi-contact contribution to J (Hz): + -19.5893 0.0000 0.0000 + 0.0000 -19.5893 0.0000 + 0.0000 0.0000 -19.5893 +Spin-dipolar contribution to J (Hz): + -0.0316 0.1422 -0.4896 + -0.2810 0.7700 0.2352 + -0.4225 -0.4948 0.5743 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.5529 0.2604 2.5956 + 0.2604 -1.8673 0.9136 + 2.5956 0.9136 -0.6856 + +Total spin-spin coupling tensor J (Hz): + -17.7264 -0.5134 1.0407 + -1.2938 -19.2709 2.7452 + 1.1747 1.4358 -19.5251 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -4.437 8.272 -7.585 iso= -1.250 + J[11,12](PSO) 3.231 -5.577 7.028 iso= 1.561 + J[11,12](FC) -19.589 -19.589 -19.589 iso= -19.589 + J[11,12](SD) -0.249 0.677 0.884 iso= 0.438 + J[11,12](SD/FC) 3.868 -1.160 -2.708 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -17.176 -17.377 -21.970 iso= -18.841 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0720 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.0789 0.0392 -1.2510 + -0.0818 -4.5601 2.3683 + -1.3167 0.3889 2.9712 +Paramagnetic contribution to J (Hz): + 4.7178 -0.0522 1.2437 + 0.0836 4.2556 -2.2723 + 1.3780 -0.3123 -2.3366 +Fermi-contact contribution to J (Hz): + 12.2473 0.0000 0.0000 + 0.0000 12.2473 0.0000 + 0.0000 0.0000 12.2473 +Spin-dipolar contribution to J (Hz): + 0.0646 -0.0092 -0.0239 + 0.0263 0.0392 -0.0029 + -0.0138 0.0086 -0.0345 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0674 -0.0119 -0.6874 + -0.0119 0.2583 0.3052 + -0.6874 0.3052 -0.3255 + +Total spin-spin coupling tensor J (Hz): + 12.0182 -0.0342 -0.7187 + 0.0162 12.2403 0.3983 + -0.6400 0.3904 12.5220 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -3.799 -4.727 1.858 iso= -2.223 + J[11,13](PSO) 3.792 4.399 -1.554 iso= 2.212 + J[11,13](FC) 12.247 12.247 12.247 iso= 12.247 + J[11,13](SD) 0.006 0.052 0.012 iso= 0.023 + J[11,13](SD/FC) -0.769 0.211 0.558 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 11.477 12.182 13.122 iso= 12.260 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7539 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3114 0.1795 2.5171 + 0.8596 -2.5318 1.7868 + 1.2541 0.3150 0.9196 +Paramagnetic contribution to J (Hz): + 2.3181 -0.1181 -2.2799 + -0.8022 2.3900 -1.7289 + -1.0325 -0.2516 -0.8320 +Fermi-contact contribution to J (Hz): + -0.1320 0.0000 0.0000 + 0.0000 -0.1320 0.0000 + 0.0000 0.0000 -0.1320 +Spin-dipolar contribution to J (Hz): + -0.0028 -0.0121 -0.0216 + -0.0207 0.0009 0.0070 + -0.0133 0.0031 -0.0153 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1653 -0.0513 -0.1905 + -0.0513 0.2772 0.0024 + -0.1905 0.0024 -0.1119 + +Total spin-spin coupling tensor J (Hz): + -0.2935 -0.0020 0.0251 + -0.0146 0.0043 0.0674 + 0.0179 0.0688 -0.1717 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -1.445 0.445 -2.924 iso= -1.308 + J[11,14](PSO) 1.373 -0.339 2.843 iso= 1.292 + J[11,14](FC) -0.132 -0.132 -0.132 iso= -0.132 + J[11,14](SD) 0.001 -0.021 0.002 iso= -0.006 + J[11,14](SD/FC) 0.230 -0.143 -0.087 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 0.027 -0.190 -0.298 iso= -0.154 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5121 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4936 0.9553 3.5835 + 1.8704 2.1880 3.5223 + -0.9705 0.0637 1.3986 +Paramagnetic contribution to J (Hz): + -1.2155 -0.6054 -3.1170 + -1.4860 -2.3503 -3.2510 + 1.3673 0.1493 -1.5008 +Fermi-contact contribution to J (Hz): + -0.3392 0.0000 0.0000 + 0.0000 -0.3392 0.0000 + 0.0000 0.0000 -0.3392 +Spin-dipolar contribution to J (Hz): + 0.0317 0.0805 -0.0528 + 0.0214 0.0188 0.0076 + 0.0815 0.0628 0.0429 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0167 0.2833 0.3542 + 0.2833 0.2542 0.4029 + 0.3542 0.4029 -0.2375 + +Total spin-spin coupling tensor J (Hz): + -0.0462 0.7137 0.7679 + 0.6891 -0.2285 0.6818 + 0.8324 0.6787 -0.6359 + + Diagonalized JT*J matrix: + + J[11,15](DSO) 0.472 4.391 0.216 iso= 1.693 + J[11,15](PSO) -0.808 -3.764 -0.495 iso= -1.689 + J[11,15](FC) -0.339 -0.339 -0.339 iso= -0.339 + J[11,15](SD) -0.027 0.092 0.028 iso= 0.031 + J[11,15](SD/FC) -0.142 0.579 -0.437 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) -0.844 0.960 -1.026 iso= -0.304 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9434 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.1903 -0.5944 2.6859 + 0.6277 -1.0360 0.1406 + -0.3386 0.0080 -0.7313 +Paramagnetic contribution to J (Hz): + -1.0293 0.5571 -2.5848 + -0.6665 0.9105 -0.1635 + 0.4396 -0.0278 0.6384 +Fermi-contact contribution to J (Hz): + 0.1013 0.0000 0.0000 + 0.0000 0.1013 0.0000 + 0.0000 0.0000 0.1013 +Spin-dipolar contribution to J (Hz): + -0.0124 -0.0031 0.0037 + 0.0130 -0.0117 -0.0113 + -0.0060 -0.0149 -0.0031 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0475 0.0467 0.0004 + 0.0467 -0.0088 0.0353 + 0.0004 0.0353 -0.0386 + +Total spin-spin coupling tensor J (Hz): + 0.2973 0.0062 0.1051 + 0.0208 -0.0447 0.0011 + 0.0954 0.0006 -0.0334 + + Diagonalized JT*J matrix: + + J[11,16](DSO) -1.059 -1.195 1.677 iso= -0.192 + J[11,16](PSO) 0.937 1.064 -1.482 iso= 0.173 + J[11,16](FC) 0.101 0.101 0.101 iso= 0.101 + J[11,16](SD) -0.007 -0.008 -0.012 iso= -0.009 + J[11,16](SD/FC) -0.017 -0.025 0.042 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,16](Total) -0.044 -0.062 0.325 iso= 0.073 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2346 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1187 -0.6872 2.2985 + -0.6917 -1.7334 -1.1602 + 1.3862 -0.7478 -0.0514 +Paramagnetic contribution to J (Hz): + 1.1761 0.6111 -2.1546 + 0.6336 1.6496 1.0974 + -1.2704 0.6789 0.0415 +Fermi-contact contribution to J (Hz): + -0.0416 0.0000 0.0000 + 0.0000 -0.0416 0.0000 + 0.0000 0.0000 -0.0416 +Spin-dipolar contribution to J (Hz): + -0.0099 0.0097 -0.0191 + 0.0097 -0.0074 -0.0019 + -0.0036 -0.0094 -0.0059 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1618 0.0550 0.0011 + 0.0550 0.0481 -0.0493 + 0.0011 -0.0493 0.1137 + +Total spin-spin coupling tensor J (Hz): + -0.1559 -0.0113 0.1259 + 0.0067 -0.0847 -0.1140 + 0.1133 -0.1277 0.0563 + + Diagonalized JT*J matrix: + + J[11,17](DSO) -1.462 0.935 -2.377 iso= -0.968 + J[11,17](PSO) 1.411 -0.848 2.304 iso= 0.956 + J[11,17](FC) -0.042 -0.042 -0.042 iso= -0.042 + J[11,17](SD) -0.009 -0.008 -0.007 iso= -0.008 + J[11,17](SD/FC) 0.002 0.106 -0.108 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,17](Total) -0.099 0.144 -0.229 iso= -0.061 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8646 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.0446 -1.5588 1.6387 + -1.3529 0.1230 -1.3745 + -0.5783 0.5455 -1.5906 +Paramagnetic contribution to J (Hz): + 0.0434 1.3562 -1.6004 + 1.1614 -0.0859 1.3469 + 0.6098 -0.5705 1.4572 +Fermi-contact contribution to J (Hz): + -0.0305 0.0000 0.0000 + 0.0000 -0.0305 0.0000 + 0.0000 0.0000 -0.0305 +Spin-dipolar contribution to J (Hz): + 0.0050 -0.0039 0.0039 + 0.0225 0.0086 -0.0044 + -0.0161 0.0316 0.0117 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0944 0.1264 -0.0470 + 0.1264 0.0605 0.0443 + -0.0470 0.0443 0.0340 + +Total spin-spin coupling tensor J (Hz): + -0.0320 -0.0801 -0.0048 + -0.0427 0.0757 0.0123 + -0.0317 0.0510 -0.1183 + + Diagonalized JT*J matrix: + + J[11,18](DSO) -0.536 -1.257 0.370 iso= -0.474 + J[11,18](PSO) 0.561 1.161 -0.307 iso= 0.472 + J[11,18](FC) -0.030 -0.030 -0.030 iso= -0.030 + J[11,18](SD) 0.009 0.024 -0.008 iso= 0.008 + J[11,18](SD/FC) -0.044 0.103 -0.059 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,18](Total) -0.039 0.000 -0.036 iso= -0.025 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2650 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.1327 -0.6390 2.0037 + 0.5316 3.6571 -1.0015 + -2.1695 1.8072 2.5139 +Paramagnetic contribution to J (Hz): + -3.5735 -0.0468 -2.0627 + -1.2001 -3.7022 1.0483 + 1.9892 -1.6839 -2.9724 +Fermi-contact contribution to J (Hz): + -0.2468 0.0000 0.0000 + 0.0000 -0.2468 0.0000 + 0.0000 0.0000 -0.2468 +Spin-dipolar contribution to J (Hz): + -0.0224 0.0459 -0.0448 + 0.0102 -0.0382 0.0734 + 0.0508 0.0028 -0.1215 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.7807 -0.8172 -0.1974 + -0.8172 -0.1252 0.1574 + -0.1974 0.1574 -0.6555 + +Total spin-spin coupling tensor J (Hz): + 1.0708 -1.4571 -0.3012 + -1.4755 -0.4553 0.2775 + -0.3270 0.2834 -1.4823 + + Diagonalized JT*J matrix: + + J[11,19](DSO) 3.794 2.416 4.094 iso= 3.435 + J[11,19](PSO) -4.271 -2.894 -3.083 iso= -3.416 + J[11,19](FC) -0.247 -0.247 -0.247 iso= -0.247 + J[11,19](SD) 0.000 -0.134 -0.049 iso= -0.061 + J[11,19](SD/FC) -0.593 -0.699 1.292 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,19](Total) -1.317 -1.557 2.007 iso= -0.289 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6299 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.9782 1.4455 -0.1413 + 0.7854 4.2302 -3.1898 + -0.2614 1.7785 0.9849 +Paramagnetic contribution to J (Hz): + -1.3183 -1.5146 0.1713 + -0.8780 -3.6468 2.9838 + 0.2790 -1.8663 -1.2711 +Fermi-contact contribution to J (Hz): + 0.0223 0.0000 0.0000 + 0.0000 0.0223 0.0000 + 0.0000 0.0000 0.0223 +Spin-dipolar contribution to J (Hz): + -0.0084 0.0203 -0.0012 + 0.0285 0.0506 0.0429 + -0.0071 -0.0710 -0.0097 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3502 0.2548 0.0279 + 0.2548 0.5813 -0.1662 + 0.0279 -0.1662 -0.2311 + +Total spin-spin coupling tensor J (Hz): + -0.6764 0.2060 0.0567 + 0.1906 1.2376 -0.3293 + 0.0384 -0.3250 -0.5047 + + Diagonalized JT*J matrix: + + J[11,20](DSO) 0.840 0.814 4.540 iso= 2.064 + J[11,20](PSO) -1.145 -1.138 -3.953 iso= -2.079 + J[11,20](FC) 0.022 0.022 0.022 iso= 0.022 + J[11,20](SD) -0.012 -0.013 0.057 iso= 0.011 + J[11,20](SD/FC) -0.229 -0.419 0.648 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,20](Total) -0.524 -0.733 1.314 iso= 0.019 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9915 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2157 -0.5751 0.9097 + -0.6023 0.6518 -2.8383 + 0.2343 -0.6851 -1.2858 +Paramagnetic contribution to J (Hz): + 2.1129 0.4794 -0.8548 + 0.5127 -0.4884 2.7069 + -0.1852 0.5584 1.2140 +Fermi-contact contribution to J (Hz): + -0.0467 0.0000 0.0000 + 0.0000 -0.0467 0.0000 + 0.0000 0.0000 -0.0467 +Spin-dipolar contribution to J (Hz): + 0.0005 0.0200 -0.0118 + 0.0011 -0.0251 0.0044 + -0.0060 0.0165 0.0031 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0407 0.1467 -0.0220 + 0.1467 -0.1352 0.0961 + -0.0220 0.0961 0.0945 + +Total spin-spin coupling tensor J (Hz): + -0.1083 0.0710 0.0212 + 0.0582 -0.0436 -0.0309 + 0.0212 -0.0141 -0.0210 + + Diagonalized JT*J matrix: + + J[11,21](DSO) -0.411 -0.958 -1.481 iso= -0.950 + J[11,21](PSO) 0.433 0.919 1.486 iso= 0.946 + J[11,21](FC) -0.047 -0.047 -0.047 iso= -0.047 + J[11,21](SD) -0.009 -0.002 -0.010 iso= -0.007 + J[11,21](SD/FC) 0.031 0.072 -0.103 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,21](Total) -0.002 -0.016 -0.155 iso= -0.058 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9196 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.2121 -0.6421 1.5845 + 0.0014 -2.3221 -2.1121 + 0.2307 -1.6303 1.1886 +Paramagnetic contribution to J (Hz): + 3.0769 0.6080 -1.5297 + -0.0399 2.2762 1.9495 + -0.1367 1.4458 -1.0517 +Fermi-contact contribution to J (Hz): + -0.6094 0.0000 0.0000 + 0.0000 -0.6094 0.0000 + 0.0000 0.0000 -0.6094 +Spin-dipolar contribution to J (Hz): + 0.0260 -0.0149 0.0030 + 0.0159 -0.0119 0.0238 + -0.0053 -0.0102 -0.0090 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0998 0.0919 0.0061 + 0.0919 0.0222 0.1139 + 0.0061 0.1139 -0.1220 + +Total spin-spin coupling tensor J (Hz): + -0.6188 0.0430 0.0639 + 0.0693 -0.6450 -0.0250 + 0.0947 -0.0808 -0.6036 + + Diagonalized JT*J matrix: + + J[11,22](DSO) 0.146 -1.285 -3.207 iso= -1.449 + J[11,22](PSO) -0.057 1.309 3.049 iso= 1.434 + J[11,22](FC) -0.609 -0.609 -0.609 iso= -0.609 + J[11,22](SD) 0.005 -0.007 0.007 iso= 0.002 + J[11,22](SD/FC) -0.017 0.005 0.012 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,22](Total) -0.532 -0.588 -0.748 iso= -0.622 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4232 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4721 0.5269 -1.4118 + 0.3945 -2.5032 -0.9842 + -1.3224 -1.1981 0.6023 +Paramagnetic contribution to J (Hz): + 2.3885 -0.4725 1.3305 + -0.3515 2.4632 0.8736 + 1.2407 1.0875 -0.5156 +Fermi-contact contribution to J (Hz): + 6.5422 0.0000 0.0000 + 0.0000 6.5422 0.0000 + 0.0000 0.0000 6.5422 +Spin-dipolar contribution to J (Hz): + -0.0231 -0.0111 0.0011 + -0.0050 0.0079 0.0152 + -0.0041 0.0110 -0.0242 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0376 -0.0701 0.0251 + -0.0701 0.1289 0.1473 + 0.0251 0.1473 -0.0915 + +Total spin-spin coupling tensor J (Hz): + 6.3979 -0.0268 -0.0551 + -0.0321 6.6391 0.0519 + -0.0607 0.0476 6.5132 + + Diagonalized JT*J matrix: + + J[11,23](DSO) -2.989 1.400 -2.784 iso= -1.458 + J[11,23](PSO) 2.873 -1.217 2.681 iso= 1.445 + J[11,23](FC) 6.542 6.542 6.542 iso= 6.542 + J[11,23](SD) -0.024 -0.029 0.014 iso= -0.013 + J[11,23](SD/FC) -0.028 -0.184 0.212 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,23](Total) 6.374 6.512 6.665 iso= 6.517 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3557 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0024 0.5587 -0.9001 + 1.1924 -0.2826 -2.8410 + -0.4695 -0.4835 -0.7067 +Paramagnetic contribution to J (Hz): + 1.9194 -0.4983 0.8571 + -1.1343 0.3268 2.7309 + 0.4193 0.3585 0.6998 +Fermi-contact contribution to J (Hz): + 3.4248 0.0000 0.0000 + 0.0000 3.4248 0.0000 + 0.0000 0.0000 3.4248 +Spin-dipolar contribution to J (Hz): + -0.0194 -0.0076 -0.0017 + 0.0050 -0.0114 0.0053 + -0.0028 0.0244 -0.0075 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0222 0.0391 -0.0001 + 0.0391 -0.0153 0.1302 + -0.0001 0.1302 0.0374 + +Total spin-spin coupling tensor J (Hz): + 3.3001 0.0918 -0.0448 + 0.1022 3.4423 0.0254 + -0.0532 0.0296 3.4479 + + Diagonalized JT*J matrix: + + J[11,24](DSO) -2.174 -0.616 -0.202 iso= -0.997 + J[11,24](PSO) 2.082 0.615 0.249 iso= 0.982 + J[11,24](FC) 3.425 3.425 3.425 iso= 3.425 + J[11,24](SD) -0.020 -0.006 -0.012 iso= -0.013 + J[11,24](SD/FC) -0.076 0.044 0.032 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,24](Total) 3.236 3.463 3.492 iso= 3.397 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0949 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2326 1.2664 -2.6859 + 1.4823 -1.9780 -1.4252 + -0.5057 0.0028 -2.0175 +Paramagnetic contribution to J (Hz): + 0.2705 -1.1248 2.5657 + -1.4044 1.9431 1.3585 + 0.4546 -0.0590 1.9597 +Fermi-contact contribution to J (Hz): + -3.2481 0.0000 0.0000 + 0.0000 -3.2481 0.0000 + 0.0000 0.0000 -3.2481 +Spin-dipolar contribution to J (Hz): + 0.0501 0.0002 0.0019 + -0.0146 0.0288 -0.0499 + 0.0051 -0.0062 0.0017 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.6751 -0.4416 0.2456 + -0.4416 0.2585 -0.5210 + 0.2456 -0.5210 0.4168 + +Total spin-spin coupling tensor J (Hz): + -3.8352 -0.2999 0.1273 + -0.3782 -2.9957 -0.6376 + 0.1996 -0.5833 -2.8875 + + Diagonalized JT*J matrix: + + J[11,25](DSO) -2.101 -2.314 0.187 iso= -1.409 + J[11,25](PSO) 2.060 2.214 -0.101 iso= 1.391 + J[11,25](FC) -3.248 -3.248 -3.248 iso= -3.248 + J[11,25](SD) 0.046 -0.007 0.041 iso= 0.027 + J[11,25](SD/FC) 0.991 -0.154 -0.838 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,25](Total) -2.251 -3.509 -3.958 iso= -3.239 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4067 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2115 -0.1465 -0.7170 + 0.3066 -1.0129 0.6505 + 1.9800 -6.4501 3.7722 +Paramagnetic contribution to J (Hz): + 0.8320 -0.0142 0.9724 + -0.4331 0.7952 -1.0865 + -1.6691 5.9315 -3.1224 +Fermi-contact contribution to J (Hz): + 6.1406 0.0000 0.0000 + 0.0000 6.1406 0.0000 + 0.0000 0.0000 6.1406 +Spin-dipolar contribution to J (Hz): + 0.0458 0.0082 0.0812 + -0.1394 0.1600 0.0110 + 0.0102 -0.0200 0.2176 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2454 0.0481 -0.1210 + 0.0481 -0.0644 -0.3899 + -0.1210 -0.3899 0.3110 + +Total spin-spin coupling tensor J (Hz): + 5.5615 -0.1044 0.2156 + -0.2178 6.0184 -0.8149 + 0.2002 -0.9286 7.3191 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -1.270 -2.350 5.168 iso= 0.516 + J[12,13](PSO) 0.830 1.928 -4.254 iso= -0.498 + J[12,13](FC) 6.141 6.141 6.141 iso= 6.141 + J[12,13](SD) 0.034 0.165 0.224 iso= 0.141 + J[12,13](SD/FC) -0.235 -0.272 0.508 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 5.500 5.613 7.786 iso= 6.300 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5191 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2994 -2.1944 1.1624 + 0.9628 -1.9366 0.6459 + 2.1985 -1.9418 0.2612 +Paramagnetic contribution to J (Hz): + -0.1697 2.1428 -0.9464 + -1.0187 1.7392 -0.7005 + -1.9747 1.9084 -0.2759 +Fermi-contact contribution to J (Hz): + -0.2917 0.0000 0.0000 + 0.0000 -0.2917 0.0000 + 0.0000 0.0000 -0.2917 +Spin-dipolar contribution to J (Hz): + -0.0150 -0.0172 -0.0057 + -0.0071 0.0057 0.0220 + 0.0250 0.0127 -0.0057 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0621 0.0625 -0.0263 + 0.0625 -0.0848 -0.0113 + -0.0263 -0.0113 0.1467 + +Total spin-spin coupling tensor J (Hz): + -0.2392 -0.0064 0.1839 + -0.0005 -0.5683 -0.0439 + 0.2225 -0.0319 -0.1654 + + Diagonalized JT*J matrix: + + J[12,14](DSO) 1.985 -1.362 -1.999 iso= -0.459 + J[12,14](PSO) -1.729 1.224 1.799 iso= 0.431 + J[12,14](FC) -0.292 -0.292 -0.292 iso= -0.292 + J[12,14](SD) -0.001 -0.026 0.011 iso= -0.005 + J[12,14](SD/FC) 0.042 0.050 -0.092 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 0.005 -0.405 -0.573 iso= -0.324 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5557 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.7951 -3.4759 0.7891 + 2.0625 -0.1290 0.8684 + -1.3295 0.2119 0.9471 +Paramagnetic contribution to J (Hz): + -3.1007 3.3524 -0.5985 + -2.0818 -0.2305 -0.8591 + 1.4927 -0.2294 -1.2767 +Fermi-contact contribution to J (Hz): + -0.3146 0.0000 0.0000 + 0.0000 -0.3146 0.0000 + 0.0000 0.0000 -0.3146 +Spin-dipolar contribution to J (Hz): + 0.0696 0.0447 -0.0291 + -0.0711 0.0381 -0.0280 + 0.0294 0.0086 -0.0307 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5687 -0.1558 -0.0778 + -0.1558 -0.4208 0.1216 + -0.0778 0.1216 -0.1482 + +Total spin-spin coupling tensor J (Hz): + 1.0181 -0.2347 0.0837 + -0.2462 -1.0569 0.1028 + 0.1149 0.1127 -0.8230 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 1.134 3.841 -0.362 iso= 1.538 + J[12,15](PSO) -1.457 -3.162 0.012 iso= -1.536 + J[12,15](FC) -0.315 -0.315 -0.315 iso= -0.315 + J[12,15](SD) -0.029 0.074 0.032 iso= 0.026 + J[12,15](SD/FC) -0.111 0.569 -0.458 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) -0.778 1.007 -1.091 iso= -0.287 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7233 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5618 -2.2584 0.6024 + 0.1328 -1.3126 -0.0250 + -0.3804 0.1379 -1.4331 +Paramagnetic contribution to J (Hz): + -0.4494 2.1838 -0.5949 + -0.2062 1.2590 0.0263 + 0.4145 -0.1478 1.3582 +Fermi-contact contribution to J (Hz): + -0.0014 0.0000 0.0000 + 0.0000 -0.0014 0.0000 + 0.0000 0.0000 -0.0014 +Spin-dipolar contribution to J (Hz): + -0.0013 -0.0088 -0.0088 + 0.0112 0.0090 0.0019 + 0.0034 -0.0059 -0.0084 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0332 0.0140 -0.0296 + 0.0140 0.0053 0.0322 + -0.0296 0.0322 0.0279 + +Total spin-spin coupling tensor J (Hz): + 0.0765 -0.0694 -0.0309 + -0.0482 -0.0408 0.0353 + 0.0080 0.0164 -0.0568 + + Diagonalized JT*J matrix: + + J[12,16](DSO) -1.039 -1.562 0.417 iso= -0.728 + J[12,16](PSO) 1.018 1.494 -0.344 iso= 0.723 + J[12,16](FC) -0.001 -0.001 -0.001 iso= -0.001 + J[12,16](SD) -0.006 0.006 -0.001 iso= -0.000 + J[12,16](SD/FC) -0.000 -0.012 0.012 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) -0.028 -0.076 0.083 iso= -0.007 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9032 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9208 -1.9883 0.6688 + -0.9307 -1.0305 -0.4287 + 1.0715 -1.2085 -1.6106 +Paramagnetic contribution to J (Hz): + 0.9788 1.8890 -0.6089 + 0.8412 1.0175 0.3897 + -1.0107 1.1641 1.5686 +Fermi-contact contribution to J (Hz): + 0.0410 0.0000 0.0000 + 0.0000 0.0410 0.0000 + 0.0000 0.0000 0.0410 +Spin-dipolar contribution to J (Hz): + -0.0051 -0.0052 -0.0082 + 0.0090 0.0054 0.0072 + 0.0086 -0.0118 0.0005 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1357 0.0262 -0.0183 + 0.0262 0.0630 -0.0179 + -0.0183 -0.0179 0.0727 + +Total spin-spin coupling tensor J (Hz): + -0.0418 -0.0784 0.0335 + -0.0543 0.0965 -0.0496 + 0.0511 -0.0741 0.0722 + + Diagonalized JT*J matrix: + + J[12,17](DSO) -2.129 -1.906 0.473 iso= -1.187 + J[12,17](PSO) 2.062 1.892 -0.389 iso= 1.188 + J[12,17](FC) 0.041 0.041 0.041 iso= 0.041 + J[12,17](SD) -0.001 -0.002 0.004 iso= 0.000 + J[12,17](SD/FC) 0.047 -0.091 0.044 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) 0.020 -0.067 0.174 iso= 0.042 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8090 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1321 -2.0512 0.0946 + -0.2816 0.4550 -0.1112 + -1.4723 2.2219 -0.6610 +Paramagnetic contribution to J (Hz): + 0.1923 1.8849 -0.1650 + 0.0950 -0.4462 0.1696 + 1.3821 -2.1376 0.5548 +Fermi-contact contribution to J (Hz): + 0.0044 0.0000 0.0000 + 0.0000 0.0044 0.0000 + 0.0000 0.0000 0.0044 +Spin-dipolar contribution to J (Hz): + -0.0052 0.0143 -0.0005 + -0.0088 0.0097 -0.0182 + -0.0173 0.0248 0.0019 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1177 0.0006 0.0435 + 0.0006 0.1009 0.0294 + 0.0435 0.0294 0.0168 + +Total spin-spin coupling tensor J (Hz): + -0.0582 -0.1514 -0.0274 + -0.1948 0.1238 0.0696 + -0.0640 0.1385 -0.0830 + + Diagonalized JT*J matrix: + + J[12,19](DSO) -0.801 -1.087 1.550 iso= -0.113 + J[12,19](PSO) 0.673 0.963 -1.335 iso= 0.100 + J[12,19](FC) 0.004 0.004 0.004 iso= 0.004 + J[12,19](SD) -0.002 0.006 0.003 iso= 0.002 + J[12,19](SD/FC) 0.037 -0.052 0.015 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,19](Total) -0.090 -0.165 0.238 iso= -0.006 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0383 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3786 -0.0405 0.0250 + -0.6330 1.6165 -0.3140 + -0.4883 1.8446 -2.0736 +Paramagnetic contribution to J (Hz): + 2.2640 -0.0314 -0.0378 + 0.5489 -1.3976 0.3476 + 0.4773 -1.8046 1.9536 +Fermi-contact contribution to J (Hz): + 0.0223 0.0000 0.0000 + 0.0000 0.0223 0.0000 + 0.0000 0.0000 0.0223 +Spin-dipolar contribution to J (Hz): + 0.0044 -0.0041 0.0068 + 0.0231 -0.0232 -0.0147 + 0.0117 0.0086 0.0012 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0407 0.1256 0.0411 + 0.1256 -0.1331 -0.0399 + 0.0411 -0.0399 0.0924 + +Total spin-spin coupling tensor J (Hz): + -0.0471 0.0495 0.0351 + 0.0646 0.0849 -0.0210 + 0.0418 0.0087 -0.0040 + + Diagonalized JT*J matrix: + + J[12,20](DSO) -2.383 0.283 -0.736 iso= -0.945 + J[12,20](PSO) 2.262 -0.157 0.715 iso= 0.940 + J[12,20](FC) 0.022 0.022 0.022 iso= 0.022 + J[12,20](SD) 0.008 -0.023 -0.003 iso= -0.006 + J[12,20](SD/FC) 0.104 -0.176 0.072 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,20](Total) 0.014 -0.051 0.071 iso= 0.011 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3036 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5968 -1.6550 0.6542 + -0.8231 -0.6233 -0.8827 + 0.9804 -2.9329 -1.4686 +Paramagnetic contribution to J (Hz): + 2.5267 1.5609 -0.5947 + 0.7300 0.7057 0.7362 + -0.9239 2.7915 1.4781 +Fermi-contact contribution to J (Hz): + 1.0980 0.0000 0.0000 + 0.0000 1.0980 0.0000 + 0.0000 0.0000 1.0980 +Spin-dipolar contribution to J (Hz): + 0.0237 -0.0136 0.0029 + 0.0219 0.0200 0.0192 + 0.0032 -0.0098 0.0221 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1606 0.0442 -0.2308 + 0.0442 -0.1605 0.0972 + -0.2308 0.0972 -0.0004 + +Total spin-spin coupling tensor J (Hz): + 1.2122 -0.0635 -0.1684 + -0.0271 1.0399 -0.0301 + -0.1711 -0.0540 1.1292 + + Diagonalized JT*J matrix: + + J[12,22](DSO) -3.072 1.359 -2.975 iso= -1.563 + J[12,22](PSO) 2.963 -1.130 2.878 iso= 1.570 + J[12,22](FC) 1.098 1.098 1.098 iso= 1.098 + J[12,22](SD) 0.030 0.016 0.020 iso= 0.022 + J[12,22](SD/FC) -0.065 -0.260 0.325 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,22](Total) 0.953 1.083 1.346 iso= 1.127 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3295 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0079 1.0856 -0.5641 + -0.1394 -0.3061 -0.3718 + -0.1893 -3.0324 -0.4536 +Paramagnetic contribution to J (Hz): + 1.9120 -1.0471 0.5362 + 0.1867 0.3499 0.2393 + 0.1510 2.9146 0.4644 +Fermi-contact contribution to J (Hz): + 3.8658 0.0000 0.0000 + 0.0000 3.8658 0.0000 + 0.0000 0.0000 3.8658 +Spin-dipolar contribution to J (Hz): + -0.0165 -0.0091 -0.0049 + -0.0137 -0.0112 0.0256 + -0.0088 -0.0039 -0.0101 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0188 -0.1228 -0.0090 + -0.1228 -0.0084 0.0435 + -0.0090 0.0435 -0.0103 + +Total spin-spin coupling tensor J (Hz): + 3.7721 -0.0934 -0.0418 + -0.0892 3.8899 -0.0633 + -0.0562 -0.0782 3.8562 + + Diagonalized JT*J matrix: + + J[12,23](DSO) -1.919 -1.296 0.447 iso= -0.923 + J[12,23](PSO) 1.835 1.251 -0.359 iso= 0.909 + J[12,23](FC) 3.866 3.866 3.866 iso= 3.866 + J[12,23](SD) -0.023 0.000 -0.016 iso= -0.013 + J[12,23](SD/FC) -0.072 0.052 0.021 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,23](Total) 3.686 3.873 3.959 iso= 3.839 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9123 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9658 0.6326 -0.2448 + 0.0361 0.6085 -0.9743 + -0.0203 -0.9790 -2.4179 +Paramagnetic contribution to J (Hz): + 2.8842 -0.6079 0.2294 + -0.0017 -0.5100 0.8960 + 0.0047 0.9003 2.3779 +Fermi-contact contribution to J (Hz): + 0.8544 0.0000 0.0000 + 0.0000 0.8544 0.0000 + 0.0000 0.0000 0.8544 +Spin-dipolar contribution to J (Hz): + -0.0106 0.0025 -0.0114 + -0.0136 -0.0196 0.0099 + -0.0065 0.0157 0.0042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0222 -0.0659 -0.0439 + -0.0659 -0.1109 0.1798 + -0.0439 0.1798 0.0887 + +Total spin-spin coupling tensor J (Hz): + 0.7846 -0.0388 -0.0708 + -0.0451 0.8223 0.1115 + -0.0660 0.1168 0.9074 + + Diagonalized JT*J matrix: + + J[12,24](DSO) -0.085 -2.216 -2.474 iso= -1.592 + J[12,24](PSO) 0.173 2.178 2.402 iso= 1.584 + J[12,24](FC) 0.854 0.854 0.854 iso= 0.854 + J[12,24](SD) -0.022 -0.017 0.013 iso= -0.009 + J[12,24](SD/FC) -0.178 -0.042 0.220 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,24](Total) 0.742 0.758 1.015 iso= 0.838 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2023 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7104 3.2604 -0.7042 + 0.6671 -0.2277 -0.3067 + -0.1660 -0.3672 -2.5517 +Paramagnetic contribution to J (Hz): + 1.6984 -3.1109 0.6442 + -0.5218 0.2997 0.2556 + 0.1548 0.3424 2.4668 +Fermi-contact contribution to J (Hz): + -1.7586 0.0000 0.0000 + 0.0000 -1.7586 0.0000 + 0.0000 0.0000 -1.7586 +Spin-dipolar contribution to J (Hz): + 0.0271 0.0114 0.0317 + 0.0276 -0.0017 0.0064 + 0.0205 -0.0073 0.0159 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4011 -0.3480 0.1061 + -0.3480 0.1202 -0.2397 + 0.1061 -0.2397 0.2809 + +Total spin-spin coupling tensor J (Hz): + -2.1447 -0.1871 0.0778 + -0.1752 -1.5682 -0.2844 + 0.1153 -0.2718 -1.5466 + + Diagonalized JT*J matrix: + + J[12,25](DSO) -1.767 -2.146 -0.576 iso= -1.497 + J[12,25](PSO) 1.744 2.073 0.648 iso= 1.488 + J[12,25](FC) -1.759 -1.759 -1.759 iso= -1.759 + J[12,25](SD) 0.010 -0.003 0.034 iso= 0.014 + J[12,25](SD/FC) 0.534 0.010 -0.544 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,25](Total) -1.237 -1.825 -2.197 iso= -1.753 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3094 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.8660 -1.3160 -3.3085 + 2.7582 -0.3995 -1.8073 + 3.4016 -0.3870 -1.3896 +Paramagnetic contribution to J (Hz): + -3.8619 1.5812 3.2061 + -2.4054 -0.0405 1.8114 + -3.3882 0.4368 0.9213 +Fermi-contact contribution to J (Hz): + 10.5781 0.0000 0.0000 + 0.0000 10.5781 0.0000 + 0.0000 0.0000 10.5781 +Spin-dipolar contribution to J (Hz): + 0.2854 0.0849 0.0185 + 0.0048 0.1131 0.1512 + -0.0710 0.0433 0.2356 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6031 0.0916 0.0583 + 0.0916 -0.2541 -0.0639 + 0.0583 -0.0639 -0.3482 + +Total spin-spin coupling tensor J (Hz): + 12.4707 0.4417 -0.0255 + 0.4492 9.9970 0.0914 + 0.0008 0.0293 9.9972 + + Diagonalized JT*J matrix: + + J[13,14](DSO) 0.222 -2.100 4.955 iso= 1.026 + J[13,14](PSO) -0.745 1.652 -3.889 iso= -0.994 + J[13,14](FC) 10.578 10.578 10.578 iso= 10.578 + J[13,14](SD) 0.049 0.290 0.295 iso= 0.211 + J[13,14](SD/FC) -0.219 -0.389 0.609 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) 9.885 10.031 12.548 iso= 10.822 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7803 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.4776 -0.9487 -3.3921 + 3.2512 -3.1651 -3.3140 + -3.3361 0.3831 0.6557 +Paramagnetic contribution to J (Hz): + 0.7128 1.1589 2.8829 + -3.0228 2.8550 3.1823 + 2.8850 -0.5298 -0.6527 +Fermi-contact contribution to J (Hz): + 0.9109 0.0000 0.0000 + 0.0000 0.9109 0.0000 + 0.0000 0.0000 0.9109 +Spin-dipolar contribution to J (Hz): + 0.0083 -0.0139 -0.0192 + 0.0259 0.0010 -0.0186 + -0.0342 0.0071 -0.0447 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5310 -0.1655 0.0884 + -0.1655 0.0038 -0.0340 + 0.0884 -0.0340 0.5278 + +Total spin-spin coupling tensor J (Hz): + 0.6233 0.0308 -0.4401 + 0.0889 0.6055 -0.1842 + -0.3970 -0.1736 1.3970 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -2.706 -3.619 3.338 iso= -0.996 + J[13,15](PSO) 2.572 3.244 -2.901 iso= 0.972 + J[13,15](FC) 0.911 0.911 0.911 iso= 0.911 + J[13,15](SD) -0.020 -0.002 -0.014 iso= -0.012 + J[13,15](SD/FC) -0.319 0.038 0.282 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 0.438 0.573 1.615 iso= 0.875 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3044 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.1721 -1.5329 -2.4715 + 0.2019 -2.8266 -0.0836 + -0.9887 0.4145 -1.8369 +Paramagnetic contribution to J (Hz): + 0.0175 1.4630 2.3535 + -0.2596 2.7221 0.0958 + 0.8512 -0.3976 1.7919 +Fermi-contact contribution to J (Hz): + -0.0657 0.0000 0.0000 + 0.0000 -0.0657 0.0000 + 0.0000 0.0000 -0.0657 +Spin-dipolar contribution to J (Hz): + 0.0059 -0.0112 -0.0052 + 0.0259 0.0062 -0.0147 + 0.0050 0.0215 0.0116 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2167 0.0560 0.1627 + 0.0560 0.1121 -0.1037 + 0.1627 -0.1037 0.1043 + +Total spin-spin coupling tensor J (Hz): + -0.0869 -0.0250 0.0395 + 0.0242 -0.0519 -0.1062 + 0.0303 -0.0653 0.0052 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -2.374 -2.430 0.313 iso= -1.497 + J[13,16](PSO) 2.330 2.369 -0.168 iso= 1.511 + J[13,16](FC) -0.066 -0.066 -0.066 iso= -0.066 + J[13,16](SD) 0.001 0.014 0.009 iso= 0.008 + J[13,16](SD/FC) 0.147 0.041 -0.189 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) 0.039 -0.072 -0.101 iso= -0.045 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6602 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8537 -2.1136 -2.2068 + -1.7667 -0.6440 1.1169 + 1.3359 -0.7297 -2.0792 +Paramagnetic contribution to J (Hz): + -0.6939 1.9283 2.1618 + 1.6189 0.5465 -1.0956 + -1.3756 0.7563 1.9214 +Fermi-contact contribution to J (Hz): + -0.3345 0.0000 0.0000 + 0.0000 -0.3345 0.0000 + 0.0000 0.0000 -0.3345 +Spin-dipolar contribution to J (Hz): + -0.0051 -0.0304 -0.0122 + 0.0068 -0.0211 0.0076 + 0.0152 0.0074 0.0176 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0677 0.0390 -0.0338 + 0.0390 0.0830 0.0738 + -0.0338 0.0738 -0.0155 + +Total spin-spin coupling tensor J (Hz): + -0.2475 -0.1767 -0.0911 + -0.1021 -0.3701 0.1027 + -0.0582 0.1078 -0.4903 + + Diagonalized JT*J matrix: + + J[13,17](DSO) 2.081 -2.067 -1.884 iso= -0.623 + J[13,17](PSO) -1.849 1.904 1.719 iso= 0.591 + J[13,17](FC) -0.334 -0.334 -0.334 iso= -0.334 + J[13,17](SD) 0.004 -0.012 -0.000 iso= -0.003 + J[13,17](SD/FC) -0.020 0.072 -0.052 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) -0.119 -0.437 -0.551 iso= -0.369 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9782 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.6583 -1.4825 -1.5863 + -1.2518 -1.5648 1.4301 + -0.8554 0.9395 -1.6202 +Paramagnetic contribution to J (Hz): + 1.6537 1.3952 1.5239 + 1.1640 1.5629 -1.3729 + 0.7824 -0.8674 1.6102 +Fermi-contact contribution to J (Hz): + -0.0764 0.0000 0.0000 + 0.0000 -0.0764 0.0000 + 0.0000 0.0000 -0.0764 +Spin-dipolar contribution to J (Hz): + -0.0146 0.0043 0.0107 + 0.0058 -0.0127 -0.0093 + 0.0126 -0.0110 -0.0020 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0458 0.0803 0.1072 + 0.0803 0.0135 -0.0832 + 0.1072 -0.0832 0.0324 + +Total spin-spin coupling tensor J (Hz): + -0.1413 -0.0027 0.0555 + -0.0016 -0.0775 -0.0352 + 0.0469 -0.0220 -0.0561 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -2.754 -1.814 -0.275 iso= -1.614 + J[13,18](PSO) 2.688 1.791 0.347 iso= 1.609 + J[13,18](FC) -0.076 -0.076 -0.076 iso= -0.076 + J[13,18](SD) 0.007 -0.013 -0.023 iso= -0.010 + J[13,18](SD/FC) 0.116 0.023 -0.139 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) -0.020 -0.089 -0.166 iso= -0.092 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1863 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1151 -0.8618 -1.3452 + -0.2666 -2.3537 0.5390 + -1.9473 1.9361 0.4928 +Paramagnetic contribution to J (Hz): + 2.0685 0.7902 1.2066 + 0.2023 2.2858 -0.4450 + 1.8141 -1.8347 -0.4266 +Fermi-contact contribution to J (Hz): + -0.0827 0.0000 0.0000 + 0.0000 -0.0827 0.0000 + 0.0000 0.0000 -0.0827 +Spin-dipolar contribution to J (Hz): + -0.0195 -0.0001 0.0130 + 0.0090 -0.0041 -0.0177 + 0.0198 -0.0138 -0.0191 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0269 0.1048 0.1213 + 0.1048 0.0470 -0.0729 + 0.1213 -0.0729 -0.0201 + +Total spin-spin coupling tensor J (Hz): + -0.1757 0.0332 -0.0044 + 0.0495 -0.1077 0.0033 + 0.0078 0.0146 -0.0557 + + Diagonalized JT*J matrix: + + J[13,19](DSO) 0.663 -2.789 -1.850 iso= -1.325 + J[13,19](PSO) -0.581 2.668 1.841 iso= 1.309 + J[13,19](FC) -0.083 -0.083 -0.083 iso= -0.083 + J[13,19](SD) -0.023 -0.001 -0.019 iso= -0.014 + J[13,19](SD/FC) -0.030 0.114 -0.084 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) -0.054 -0.090 -0.195 iso= -0.113 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9385 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.3731 0.5174 0.3965 + -0.7497 -0.6675 2.4801 + -0.7453 2.7067 -0.2878 +Paramagnetic contribution to J (Hz): + 3.2215 -0.5423 -0.4318 + 0.7295 0.7566 -2.2674 + 0.7326 -2.5195 0.3043 +Fermi-contact contribution to J (Hz): + -0.5189 0.0000 0.0000 + 0.0000 -0.5189 0.0000 + 0.0000 0.0000 -0.5189 +Spin-dipolar contribution to J (Hz): + 0.0172 0.0163 -0.0035 + -0.0147 -0.0153 0.0209 + -0.0059 -0.0178 -0.0065 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0994 0.0599 -0.0889 + 0.0599 -0.1216 -0.1471 + -0.0889 -0.1471 0.0220 + +Total spin-spin coupling tensor J (Hz): + -0.5539 0.0514 -0.1277 + 0.0251 -0.5667 0.0865 + -0.1075 0.0222 -0.4870 + + Diagonalized JT*J matrix: + + J[13,20](DSO) -0.459 -0.645 -3.224 iso= -1.443 + J[13,20](PSO) 0.500 0.712 3.070 iso= 1.427 + J[13,20](FC) -0.519 -0.519 -0.519 iso= -0.519 + J[13,20](SD) 0.006 -0.007 -0.003 iso= -0.002 + J[13,20](SD/FC) 0.076 -0.074 -0.002 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,20](Total) -0.396 -0.533 -0.679 iso= -0.536 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2846 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.6705 -1.0952 -0.6672 + -1.4520 0.5025 2.5031 + -0.0621 0.3032 -2.4704 +Paramagnetic contribution to J (Hz): + 2.5914 1.0071 0.6465 + 1.3502 -0.3356 -2.4021 + 0.0284 -0.1950 2.3992 +Fermi-contact contribution to J (Hz): + 1.4067 0.0000 0.0000 + 0.0000 1.4067 0.0000 + 0.0000 0.0000 1.4067 +Spin-dipolar contribution to J (Hz): + 0.0210 0.0142 -0.0096 + -0.0160 0.0183 0.0131 + 0.0060 -0.0169 0.0234 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2318 0.1145 0.0865 + 0.1145 -0.2151 -0.0533 + 0.0865 -0.0533 -0.0169 + +Total spin-spin coupling tensor J (Hz): + 1.5804 0.0405 0.0561 + -0.0033 1.3768 0.0608 + 0.0587 0.0380 1.3421 + + Diagonalized JT*J matrix: + + J[13,21](DSO) -2.989 1.365 -3.014 iso= -1.546 + J[13,21](PSO) 2.884 -1.138 2.909 iso= 1.552 + J[13,21](FC) 1.407 1.407 1.407 iso= 1.407 + J[13,21](SD) 0.024 0.019 0.020 iso= 0.021 + J[13,21](SD/FC) -0.023 -0.253 0.276 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,21](Total) 1.302 1.400 1.598 iso= 1.433 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4600 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2040 -3.4477 -1.1501 + -2.5491 3.5436 2.6707 + 1.7845 -4.2320 -2.3604 +Paramagnetic contribution to J (Hz): + -0.4506 2.9880 1.2191 + 2.0939 -2.8749 -2.7531 + -1.7296 4.0317 1.9601 +Fermi-contact contribution to J (Hz): + 3.6245 0.0000 0.0000 + 0.0000 3.6245 0.0000 + 0.0000 0.0000 3.6245 +Spin-dipolar contribution to J (Hz): + -0.0071 -0.0626 -0.0580 + -0.0375 0.1857 -0.0345 + 0.0919 0.0194 0.1219 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2763 -0.3576 0.0246 + -0.3576 -0.0518 -0.0100 + 0.0246 -0.0100 -0.2236 + +Total spin-spin coupling tensor J (Hz): + 3.6470 -0.8799 0.0356 + -0.8502 4.4272 -0.1268 + 0.1715 -0.1909 3.1225 + + Diagonalized JT*J matrix: + + J[13,22](DSO) -1.534 -2.460 5.381 iso= 0.462 + J[13,22](PSO) 1.140 2.041 -4.547 iso= -0.455 + J[13,22](FC) 3.625 3.625 3.625 iso= 3.625 + J[13,22](SD) 0.002 0.121 0.177 iso= 0.100 + J[13,22](SD/FC) -0.144 -0.224 0.369 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,22](Total) 3.088 3.104 5.005 iso= 3.732 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6700 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2915 2.5627 1.1930 + -0.2456 3.0006 1.3257 + -1.0321 -3.6841 0.1895 +Paramagnetic contribution to J (Hz): + -1.3698 -2.1474 -1.2872 + 0.6202 -2.6979 -1.4688 + 0.8954 3.4472 -0.4557 +Fermi-contact contribution to J (Hz): + -0.1783 0.0000 0.0000 + 0.0000 -0.1783 0.0000 + 0.0000 0.0000 -0.1783 +Spin-dipolar contribution to J (Hz): + 0.0049 -0.0029 -0.0371 + 0.0611 0.0506 -0.0439 + 0.0023 0.0419 0.0421 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0474 0.2763 -0.0578 + 0.2763 0.3017 -0.2595 + -0.0578 -0.2595 -0.2546 + +Total spin-spin coupling tensor J (Hz): + -0.2992 0.6888 -0.1892 + 0.7120 0.4767 -0.4465 + -0.1922 -0.4545 -0.6571 + + Diagonalized JT*J matrix: + + J[13,23](DSO) 1.050 -0.385 3.816 iso= 1.494 + J[13,23](PSO) -1.372 0.059 -3.210 iso= -1.508 + J[13,23](FC) -0.178 -0.178 -0.178 iso= -0.178 + J[13,23](SD) -0.011 0.041 0.068 iso= 0.033 + J[13,23](SD/FC) -0.165 -0.366 0.531 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,23](Total) -0.677 -0.829 1.027 iso= -0.160 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7690 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9587 1.2572 0.7974 + 0.5081 1.6583 2.1248 + -0.0207 -0.2071 -2.8004 +Paramagnetic contribution to J (Hz): + 2.8412 -1.1071 -0.7808 + -0.3545 -1.3856 -2.0869 + 0.0423 0.2535 2.6485 +Fermi-contact contribution to J (Hz): + 0.1460 0.0000 0.0000 + 0.0000 0.1460 0.0000 + 0.0000 0.0000 0.1460 +Spin-dipolar contribution to J (Hz): + -0.0004 -0.0377 0.0041 + 0.0053 -0.0259 0.0023 + -0.0036 -0.0228 0.0136 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0524 -0.0984 0.0706 + -0.0984 -0.1900 -0.1301 + 0.0706 -0.1301 0.1373 + +Total spin-spin coupling tensor J (Hz): + 0.0806 0.0141 0.0913 + 0.0605 0.2028 -0.0899 + 0.0886 -0.1066 0.1450 + + Diagonalized JT*J matrix: + + J[13,24](DSO) -2.256 -0.638 -1.206 iso= -1.367 + J[13,24](PSO) 2.125 0.738 1.241 iso= 1.368 + J[13,24](FC) 0.146 0.146 0.146 iso= 0.146 + J[13,24](SD) 0.003 -0.019 0.003 iso= -0.004 + J[13,24](SD/FC) -0.036 -0.060 0.096 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,24](Total) -0.018 0.167 0.280 iso= 0.143 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0506 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5997 2.5101 2.2845 + 0.6311 -0.7830 1.3260 + 0.0738 0.5198 -1.5595 +Paramagnetic contribution to J (Hz): + 0.6417 -2.3799 -2.2084 + -0.5221 0.7407 -1.2610 + -0.0550 -0.4694 1.4546 +Fermi-contact contribution to J (Hz): + 0.1094 0.0000 0.0000 + 0.0000 0.1094 0.0000 + 0.0000 0.0000 0.1094 +Spin-dipolar contribution to J (Hz): + -0.0293 0.0196 -0.0259 + -0.0435 -0.0093 -0.0178 + -0.0009 0.0357 -0.0218 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0207 -0.0876 -0.0266 + -0.0876 -0.0396 -0.0429 + -0.0266 -0.0429 0.0606 + +Total spin-spin coupling tensor J (Hz): + 0.1013 0.0622 0.0236 + -0.0220 0.0183 0.0043 + -0.0087 0.0432 0.0432 + + Diagonalized JT*J matrix: + + J[13,25](DSO) -2.128 -2.233 1.419 iso= -0.981 + J[13,25](PSO) 1.983 2.125 -1.271 iso= 0.946 + J[13,25](FC) 0.109 0.109 0.109 iso= 0.109 + J[13,25](SD) -0.027 0.002 -0.036 iso= -0.020 + J[13,25](SD/FC) 0.073 0.049 -0.122 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,25](Total) 0.011 0.053 0.099 iso= 0.054 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7707 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.3414 -0.1662 0.2257 + -2.2697 -7.2597 -8.0963 + 3.2111 2.3640 7.8212 +Paramagnetic contribution to J (Hz): + 4.1414 0.3720 0.3067 + 2.3127 6.7909 7.0943 + -2.4740 -2.6232 -5.2292 +Fermi-contact contribution to J (Hz): + -14.3918 0.0000 0.0000 + 0.0000 -14.3918 0.0000 + 0.0000 0.0000 -14.3918 +Spin-dipolar contribution to J (Hz): + -0.1574 0.3872 0.0789 + 0.2014 0.8190 -0.4598 + 0.2865 0.4234 0.6503 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.6321 -1.8521 -1.0411 + -1.8521 -2.5677 0.0161 + -1.0411 0.0161 -1.0661 + +Total spin-spin coupling tensor J (Hz): + -12.1170 -1.2590 -0.4298 + -1.6076 -16.6093 -1.4457 + -0.0176 0.1803 -12.2155 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -5.187 8.488 -8.081 iso= -1.593 + J[14,15](PSO) 3.864 -5.726 7.566 iso= 1.901 + J[14,15](FC) -14.392 -14.392 -14.392 iso= -14.392 + J[14,15](SD) -0.265 0.672 0.905 iso= 0.437 + J[14,15](SD/FC) 4.284 -1.173 -3.113 iso= -0.001 + --------------- --------------- --------------- --------------- + J[14,15](Total) -11.696 -12.131 -17.115 iso= -13.647 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6207 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0268 -4.0561 -5.1754 + 0.3737 -1.8380 0.6651 + -0.6347 1.9980 0.9485 +Paramagnetic contribution to J (Hz): + 1.0669 3.6576 4.7142 + -0.7106 1.7026 -0.3092 + 0.1745 -1.6698 -0.9155 +Fermi-contact contribution to J (Hz): + 0.6710 0.0000 0.0000 + 0.0000 0.6710 0.0000 + 0.0000 0.0000 0.6710 +Spin-dipolar contribution to J (Hz): + 0.0688 0.0029 -0.0648 + -0.0101 0.0259 0.0285 + 0.0362 0.1050 -0.0152 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1522 0.1624 -0.1147 + 0.1624 -0.2290 -0.1278 + -0.1147 -0.1278 0.3823 + +Total spin-spin coupling tensor J (Hz): + 0.6277 -0.2332 -0.6406 + -0.1846 0.3324 0.2566 + -0.5386 0.3053 1.0712 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -3.576 -2.126 3.785 iso= -0.639 + J[14,16](PSO) 3.147 1.816 -3.109 iso= 0.618 + J[14,16](FC) 0.671 0.671 0.671 iso= 0.671 + J[14,16](SD) 0.060 -0.036 0.055 iso= 0.027 + J[14,16](SD/FC) -0.087 -0.085 0.173 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 0.215 0.240 1.576 iso= 0.677 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3983 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7601 -3.0376 -2.4953 + -0.4153 4.0999 3.6594 + 0.6695 -2.5458 -2.0601 +Paramagnetic contribution to J (Hz): + 0.5312 2.4729 2.3774 + -0.0795 -3.4262 -3.3842 + -0.7156 2.7533 1.6841 +Fermi-contact contribution to J (Hz): + 8.0412 0.0000 0.0000 + 0.0000 8.0412 0.0000 + 0.0000 0.0000 8.0412 +Spin-dipolar contribution to J (Hz): + 0.0944 -0.0930 0.1143 + -0.1065 0.1891 0.0573 + -0.0391 -0.0026 0.2056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2029 -0.0393 -0.0078 + -0.0393 0.5158 0.0218 + -0.0078 0.0218 -0.3117 + +Total spin-spin coupling tensor J (Hz): + 7.7039 -0.6971 -0.0114 + -0.6407 9.4198 0.3543 + -0.0930 0.2267 7.5591 + + Diagonalized JT*J matrix: + + J[14,17](DSO) -0.922 -2.544 4.745 iso= 0.427 + J[14,17](PSO) 0.456 2.130 -3.797 iso= -0.404 + J[14,17](FC) 8.041 8.041 8.041 iso= 8.041 + J[14,17](SD) 0.041 0.205 0.243 iso= 0.163 + J[14,17](SD/FC) -0.170 -0.286 0.457 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) 7.447 7.547 9.690 iso= 8.228 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3262 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0250 -1.3722 -1.2272 + 0.1804 -0.5290 2.2376 + 0.1760 1.4397 -1.1954 +Paramagnetic contribution to J (Hz): + 2.9118 1.3244 1.1843 + -0.2324 0.6550 -2.0851 + -0.2217 -1.2639 1.2301 +Fermi-contact contribution to J (Hz): + 1.8095 0.0000 0.0000 + 0.0000 1.8095 0.0000 + 0.0000 0.0000 1.8095 +Spin-dipolar contribution to J (Hz): + 0.0238 -0.0138 -0.0220 + 0.0138 0.0135 -0.0022 + 0.0202 -0.0043 0.0176 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0691 0.1090 -0.0399 + 0.1090 -0.0868 -0.2529 + -0.0399 -0.2529 0.0173 + +Total spin-spin coupling tensor J (Hz): + 1.7892 0.0474 -0.1048 + 0.0708 1.8622 -0.1025 + -0.0654 -0.0813 1.8791 + + Diagonalized JT*J matrix: + + J[14,18](DSO) -3.071 1.094 -2.772 iso= -1.583 + J[14,18](PSO) 2.952 -0.835 2.680 iso= 1.599 + J[14,18](FC) 1.810 1.810 1.810 iso= 1.810 + J[14,18](SD) 0.022 0.013 0.020 iso= 0.018 + J[14,18](SD/FC) 0.026 -0.299 0.273 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) 1.738 1.782 2.011 iso= 1.843 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8311 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.1645 0.0653 0.0871 + 0.3962 -2.2876 0.9228 + 0.7983 2.8474 0.9599 +Paramagnetic contribution to J (Hz): + 2.9985 -0.0588 -0.0933 + -0.3639 2.2702 -0.6946 + -0.7778 -2.6474 -0.8039 +Fermi-contact contribution to J (Hz): + -0.3075 0.0000 0.0000 + 0.0000 -0.3075 0.0000 + 0.0000 0.0000 -0.3075 +Spin-dipolar contribution to J (Hz): + 0.0071 -0.0089 -0.0124 + 0.0256 0.0004 -0.0216 + 0.0173 -0.0191 -0.0177 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2350 0.1015 -0.0690 + 0.1015 -0.0252 -0.2141 + -0.0690 -0.2141 -0.2102 + +Total spin-spin coupling tensor J (Hz): + -0.2314 0.0990 -0.0876 + 0.1593 -0.3498 -0.0074 + -0.0313 -0.0331 -0.3794 + + Diagonalized JT*J matrix: + + J[14,19](DSO) -3.099 1.792 -3.185 iso= -1.497 + J[14,19](PSO) 2.958 -1.509 3.016 iso= 1.488 + J[14,19](FC) -0.308 -0.308 -0.308 iso= -0.308 + J[14,19](SD) 0.015 -0.030 0.004 iso= -0.003 + J[14,19](SD/FC) 0.300 -0.334 0.034 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.134 -0.389 -0.437 iso= -0.320 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6921 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2396 1.2627 1.1525 + 1.0437 -1.0929 1.5394 + 1.0619 1.6681 -1.1857 +Paramagnetic contribution to J (Hz): + 2.1763 -1.1846 -1.0928 + -0.9627 1.1414 -1.4439 + -1.0048 -1.5834 1.1652 +Fermi-contact contribution to J (Hz): + 0.0279 0.0000 0.0000 + 0.0000 0.0279 0.0000 + 0.0000 0.0000 0.0279 +Spin-dipolar contribution to J (Hz): + -0.0149 -0.0023 0.0086 + -0.0140 -0.0140 -0.0114 + -0.0055 -0.0148 -0.0083 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0376 -0.0722 0.0012 + -0.0722 -0.1291 -0.0664 + 0.0012 -0.0664 0.0916 + +Total spin-spin coupling tensor J (Hz): + -0.0128 0.0036 0.0695 + -0.0052 -0.0666 0.0178 + 0.0528 0.0036 0.0908 + + Diagonalized JT*J matrix: + + J[14,20](DSO) -2.970 -0.755 -0.794 iso= -1.506 + J[14,20](PSO) 2.862 0.826 0.794 iso= 1.494 + J[14,20](FC) 0.028 0.028 0.028 iso= 0.028 + J[14,20](SD) -0.014 -0.017 -0.007 iso= -0.012 + J[14,20](SD/FC) 0.054 -0.148 0.094 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) -0.039 -0.066 0.116 iso= 0.004 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6131 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.3254 -0.0024 0.2202 + 1.1833 0.7308 2.0524 + 0.1402 0.0147 -1.9226 +Paramagnetic contribution to J (Hz): + 2.2352 0.0501 -0.2018 + -1.1417 -0.6191 -1.9993 + -0.1204 0.0679 1.8543 +Fermi-contact contribution to J (Hz): + 0.1417 0.0000 0.0000 + 0.0000 0.1417 0.0000 + 0.0000 0.0000 0.1417 +Spin-dipolar contribution to J (Hz): + -0.0173 -0.0095 0.0088 + -0.0002 -0.0169 0.0034 + 0.0068 -0.0174 -0.0018 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0215 -0.0736 -0.0186 + -0.0736 -0.0705 -0.0212 + -0.0186 -0.0212 0.0491 + +Total spin-spin coupling tensor J (Hz): + 0.0556 -0.0354 0.0086 + -0.0321 0.1660 0.0353 + 0.0079 0.0440 0.1207 + + Diagonalized JT*J matrix: + + J[14,21](DSO) -1.909 -2.314 0.706 iso= -1.172 + J[14,21](PSO) 1.846 2.224 -0.600 iso= 1.157 + J[14,21](FC) 0.142 0.142 0.142 iso= 0.142 + J[14,21](SD) -0.022 0.005 -0.019 iso= -0.012 + J[14,21](SD/FC) -0.016 0.051 -0.035 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,21](Total) 0.041 0.107 0.194 iso= 0.114 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9963 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1554 0.1677 0.7718 + 1.7924 2.9862 1.9681 + -1.6351 -2.6889 -0.9387 +Paramagnetic contribution to J (Hz): + 0.0295 0.0948 -0.7899 + -1.5152 -2.7126 -2.0071 + 1.5813 2.5859 0.6987 +Fermi-contact contribution to J (Hz): + -0.1759 0.0000 0.0000 + 0.0000 -0.1759 0.0000 + 0.0000 0.0000 -0.1759 +Spin-dipolar contribution to J (Hz): + -0.0161 0.0424 0.0040 + 0.0042 0.0338 -0.0062 + 0.0065 0.0082 0.0369 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0416 0.0003 -0.0115 + 0.0003 0.1752 0.0332 + -0.0115 0.0332 -0.1339 + +Total spin-spin coupling tensor J (Hz): + -0.3595 0.3052 -0.0257 + 0.2817 0.3067 -0.0120 + -0.0588 -0.0616 -0.5128 + + Diagonalized JT*J matrix: + + J[14,22](DSO) 2.607 0.350 -1.064 iso= 0.631 + J[14,22](PSO) -2.255 -0.564 0.834 iso= -0.661 + J[14,22](FC) -0.176 -0.176 -0.176 iso= -0.176 + J[14,22](SD) 0.034 -0.013 0.034 iso= 0.018 + J[14,22](SD/FC) 0.049 0.067 -0.116 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,22](Total) 0.259 -0.335 -0.489 iso= -0.189 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5446 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4818 1.3016 0.9184 + 0.5533 -0.1631 0.6020 + -1.4095 -1.2554 -1.1865 +Paramagnetic contribution to J (Hz): + -0.4236 -1.2050 -0.9484 + -0.4666 0.1546 -0.6251 + 1.3894 1.2343 1.0989 +Fermi-contact contribution to J (Hz): + -0.0064 0.0000 0.0000 + 0.0000 -0.0064 0.0000 + 0.0000 0.0000 -0.0064 +Spin-dipolar contribution to J (Hz): + 0.0045 0.0032 -0.0006 + -0.0018 0.0029 0.0005 + -0.0011 -0.0004 0.0046 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0178 -0.0029 -0.0128 + -0.0029 -0.0061 -0.0024 + -0.0128 -0.0024 -0.0117 + +Total spin-spin coupling tensor J (Hz): + 0.0741 0.0969 -0.0433 + 0.0820 -0.0181 -0.0250 + -0.0340 -0.0239 -0.1011 + + Diagonalized JT*J matrix: + + J[14,23](DSO) -0.815 -1.187 1.134 iso= -0.289 + J[14,23](PSO) 0.743 1.101 -1.014 iso= 0.277 + J[14,23](FC) -0.006 -0.006 -0.006 iso= -0.006 + J[14,23](SD) 0.003 0.004 0.005 iso= 0.004 + J[14,23](SD/FC) 0.006 -0.017 0.011 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,23](Total) -0.070 -0.105 0.130 iso= -0.015 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3957 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.9902 -6.4376 2.4929 + -0.1171 0.2569 -0.9585 + -0.6264 1.4663 -1.0729 +Paramagnetic contribution to J (Hz): + -1.5654 5.6950 -2.5232 + -0.5044 -0.1287 0.9219 + 0.5759 -1.4561 0.6022 +Fermi-contact contribution to J (Hz): + 7.7931 0.0000 0.0000 + 0.0000 7.7931 0.0000 + 0.0000 0.0000 7.7931 +Spin-dipolar contribution to J (Hz): + 0.1915 -0.0298 -0.0165 + -0.0652 0.2027 -0.0002 + -0.1261 -0.1223 0.0838 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2748 -0.3164 0.2061 + -0.3164 -0.1185 -0.0815 + 0.2061 -0.0815 -0.1576 + +Total spin-spin coupling tensor J (Hz): + 8.6841 -1.0888 0.1593 + -1.0032 8.0054 -0.1184 + 0.0294 -0.1937 7.2486 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -0.890 -2.505 4.570 iso= 0.391 + J[15,16](PSO) 0.421 2.098 -3.611 iso= -0.364 + J[15,16](FC) 7.793 7.793 7.793 iso= 7.793 + J[15,16](SD) 0.029 0.213 0.237 iso= 0.159 + J[15,16](SD/FC) -0.183 -0.287 0.468 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) 7.170 7.311 9.457 iso= 7.979 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0710 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.1652 -3.1223 1.7084 + -0.8086 -0.1190 -2.5397 + 1.0848 -3.8228 -2.5931 +Paramagnetic contribution to J (Hz): + 4.0164 2.7657 -1.5589 + 0.4395 0.4485 2.2335 + -0.9098 3.5595 2.3629 +Fermi-contact contribution to J (Hz): + 13.0787 0.0000 0.0000 + 0.0000 13.0787 0.0000 + 0.0000 0.0000 13.0787 +Spin-dipolar contribution to J (Hz): + 0.0161 0.0448 -0.0266 + 0.0418 -0.0259 -0.0023 + 0.0196 0.0344 0.0190 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1837 0.5540 0.1184 + 0.5540 -0.3203 -0.3136 + 0.1184 -0.3136 0.5027 + +Total spin-spin coupling tensor J (Hz): + 12.7623 0.2422 0.2413 + 0.2267 13.0619 -0.6222 + 0.3131 -0.5426 13.3702 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -3.632 -4.878 1.633 iso= -2.292 + J[15,17](PSO) 3.634 4.538 -1.343 iso= 2.276 + J[15,17](FC) 13.079 13.079 13.079 iso= 13.079 + J[15,17](SD) -0.019 0.044 -0.016 iso= 0.003 + J[15,17](SD/FC) -0.738 0.263 0.473 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 12.324 13.046 13.825 iso= 13.065 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9234 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4336 -2.1781 0.0726 + -0.2907 1.1839 -0.5537 + -0.1076 1.6769 -2.5887 +Paramagnetic contribution to J (Hz): + 2.3180 2.0685 -0.1121 + 0.1966 -0.9703 0.6772 + 0.0949 -1.6047 2.4617 +Fermi-contact contribution to J (Hz): + -0.5134 0.0000 0.0000 + 0.0000 -0.5134 0.0000 + 0.0000 0.0000 -0.5134 +Spin-dipolar contribution to J (Hz): + 0.0041 -0.0144 -0.0272 + 0.0199 -0.0141 -0.0085 + -0.0031 -0.0053 -0.0068 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2201 0.0609 -0.0025 + 0.0609 -0.2591 -0.0104 + -0.0025 -0.0104 0.0392 + +Total spin-spin coupling tensor J (Hz): + -0.4048 -0.0631 -0.0692 + -0.0133 -0.5730 0.1045 + -0.0183 0.0564 -0.6078 + + Diagonalized JT*J matrix: + + J[15,18](DSO) -1.460 -0.653 -1.725 iso= -1.279 + J[15,18](PSO) 1.446 0.734 1.629 iso= 1.270 + J[15,18](FC) -0.513 -0.513 -0.513 iso= -0.513 + J[15,18](SD) 0.007 -0.020 -0.004 iso= -0.006 + J[15,18](SD/FC) 0.142 -0.082 -0.060 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) -0.379 -0.533 -0.673 iso= -0.529 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7984 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2616 0.0719 0.1626 + 0.3045 2.3723 -0.8622 + 0.1569 4.8099 0.7001 +Paramagnetic contribution to J (Hz): + -0.5599 -0.1127 -0.1912 + -0.3126 -2.0906 1.1923 + -0.1753 -4.3918 -0.7472 +Fermi-contact contribution to J (Hz): + -0.2063 0.0000 0.0000 + 0.0000 -0.2063 0.0000 + 0.0000 0.0000 -0.2063 +Spin-dipolar contribution to J (Hz): + -0.0134 -0.0077 -0.0067 + 0.0127 0.0618 0.0496 + 0.0024 -0.0272 0.0447 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0375 0.0735 0.0016 + 0.0735 0.1292 0.2265 + 0.0016 0.2265 -0.0913 + +Total spin-spin coupling tensor J (Hz): + -0.5555 0.0250 -0.0337 + 0.0782 0.2663 0.6063 + -0.0143 0.6174 -0.3000 + + Diagonalized JT*J matrix: + + J[15,19](DSO) 0.271 3.520 -0.457 iso= 1.111 + J[15,19](PSO) -0.499 -3.063 0.165 iso= -1.133 + J[15,19](FC) -0.206 -0.206 -0.206 iso= -0.206 + J[15,19](SD) -0.003 0.064 0.032 iso= 0.031 + J[15,19](SD/FC) -0.044 0.276 -0.232 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) -0.482 0.592 -0.699 iso= -0.196 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1831 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3392 1.8721 -0.2147 + 1.0415 0.9111 -0.6651 + 0.7936 1.9358 -1.7698 +Paramagnetic contribution to J (Hz): + 1.2616 -1.7703 0.2373 + -0.9250 -0.8082 0.7184 + -0.7754 -1.8885 1.6645 +Fermi-contact contribution to J (Hz): + 0.0568 0.0000 0.0000 + 0.0000 0.0568 0.0000 + 0.0000 0.0000 0.0568 +Spin-dipolar contribution to J (Hz): + -0.0122 0.0066 0.0055 + -0.0031 -0.0064 -0.0204 + 0.0147 0.0032 0.0012 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0574 0.0051 -0.0164 + 0.0051 -0.0649 -0.0317 + -0.0164 -0.0317 0.0074 + +Total spin-spin coupling tensor J (Hz): + 0.0243 0.1136 0.0118 + 0.1185 0.0884 0.0011 + 0.0166 0.0188 -0.0399 + + Diagonalized JT*J matrix: + + J[15,20](DSO) -1.866 -1.805 1.473 iso= -0.733 + J[15,20](PSO) 1.752 1.698 -1.333 iso= 0.706 + J[15,20](FC) 0.057 0.057 0.057 iso= 0.057 + J[15,20](SD) 0.007 -0.017 -0.007 iso= -0.006 + J[15,20](SD/FC) 0.011 0.002 -0.013 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) -0.039 -0.065 0.177 iso= 0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6772 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.8963 0.0594 -0.0349 + 0.8192 1.0077 -0.9511 + 0.0033 -0.3607 -2.5968 +Paramagnetic contribution to J (Hz): + 2.8018 -0.0207 0.0425 + -0.7701 -0.8416 0.9381 + -0.0003 0.3509 2.5095 +Fermi-contact contribution to J (Hz): + 0.0167 0.0000 0.0000 + 0.0000 0.0167 0.0000 + 0.0000 0.0000 0.0167 +Spin-dipolar contribution to J (Hz): + -0.0108 -0.0138 0.0098 + 0.0061 -0.0251 -0.0068 + 0.0067 0.0038 0.0026 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0429 -0.0782 0.0023 + -0.0782 -0.1198 -0.0780 + 0.0023 -0.0780 0.0768 + +Total spin-spin coupling tensor J (Hz): + -0.0456 -0.0533 0.0198 + -0.0229 0.0379 -0.0978 + 0.0120 -0.0840 0.0087 + + Diagonalized JT*J matrix: + + J[15,21](DSO) -2.915 -1.589 0.019 iso= -1.495 + J[15,21](PSO) 2.813 1.614 0.043 iso= 1.490 + J[15,21](FC) 0.017 0.017 0.017 iso= 0.017 + J[15,21](SD) -0.014 -0.009 -0.011 iso= -0.011 + J[15,21](SD/FC) 0.057 -0.108 0.050 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,21](Total) -0.042 -0.075 0.118 iso= 0.000 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7859 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.3268 0.1899 -0.2038 + 0.9145 -0.0922 -1.8206 + -1.1624 -3.1916 -1.0022 +Paramagnetic contribution to J (Hz): + 3.1850 -0.0639 0.1262 + -0.8055 0.2439 1.6289 + 1.0901 2.9881 0.9711 +Fermi-contact contribution to J (Hz): + -0.2546 0.0000 0.0000 + 0.0000 -0.2546 0.0000 + 0.0000 0.0000 -0.2546 +Spin-dipolar contribution to J (Hz): + -0.0059 0.0131 0.0113 + -0.0264 -0.0170 0.0264 + 0.0264 0.0142 0.0015 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0097 -0.1921 0.0167 + -0.1921 -0.1626 0.1861 + 0.0167 0.1861 0.1532 + +Total spin-spin coupling tensor J (Hz): + -0.3926 -0.0531 -0.0497 + -0.1095 -0.2824 0.0209 + -0.0293 -0.0032 -0.1309 + + Diagonalized JT*J matrix: + + J[15,22](DSO) -1.772 0.010 -2.658 iso= -1.474 + J[15,22](PSO) 1.690 0.083 2.627 iso= 1.467 + J[15,22](FC) -0.255 -0.255 -0.255 iso= -0.255 + J[15,22](SD) 0.001 -0.015 -0.008 iso= -0.007 + J[15,22](SD/FC) 0.213 -0.068 -0.145 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,22](Total) -0.122 -0.245 -0.439 iso= -0.269 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7713 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.9635 -0.0020 -0.1948 + 6.0390 -1.0290 -4.7774 + -9.3055 -6.4167 1.9170 +Paramagnetic contribution to J (Hz): + 5.9068 0.5827 -0.3315 + -5.0229 0.9844 3.0672 + 8.1307 4.6006 -0.8703 +Fermi-contact contribution to J (Hz): + -14.0455 0.0000 0.0000 + 0.0000 -14.0455 0.0000 + 0.0000 0.0000 -14.0455 +Spin-dipolar contribution to J (Hz): + 0.8370 -0.1605 0.5341 + 0.3486 0.0293 -0.3670 + -0.2236 -0.5158 0.4220 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.5955 -0.5790 -1.0173 + -0.5790 2.4593 2.5096 + -1.0173 2.5096 0.1345 + +Total spin-spin coupling tensor J (Hz): + -15.8608 -0.1588 -1.0095 + 0.7857 -11.6016 0.4324 + -2.4156 0.1777 -12.4423 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -5.246 8.379 -8.209 iso= -1.692 + J[16,17](PSO) 3.890 -5.580 7.711 iso= 2.007 + J[16,17](FC) -14.046 -14.046 -14.046 iso= -14.046 + J[16,17](SD) -0.280 0.675 0.893 iso= 0.429 + J[16,17](SD/FC) 4.212 -1.264 -2.949 iso= -0.001 + --------------- --------------- --------------- --------------- + J[16,17](Total) -11.470 -11.835 -16.600 iso= -13.302 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4918 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4442 -1.2340 -0.5377 + 4.8024 3.1883 0.3214 + 2.7033 2.1294 -1.1373 +Paramagnetic contribution to J (Hz): + 2.1660 1.5659 0.6538 + -4.3889 -2.6717 0.1147 + -2.4940 -1.6776 0.8995 +Fermi-contact contribution to J (Hz): + 3.5070 0.0000 0.0000 + 0.0000 3.5070 0.0000 + 0.0000 0.0000 3.5070 +Spin-dipolar contribution to J (Hz): + 0.1458 -0.0232 0.0361 + 0.0773 0.1036 0.0555 + -0.0842 0.1206 0.0492 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1897 0.0809 -0.0052 + 0.0809 0.3889 -0.0937 + -0.0052 -0.0937 -0.1979 + +Total spin-spin coupling tensor J (Hz): + 3.1850 0.3896 0.1469 + 0.5717 4.5162 0.3979 + 0.1199 0.4787 3.1206 + + Diagonalized JT*J matrix: + + J[16,18](DSO) -1.347 -3.170 4.124 iso= -0.131 + J[16,18](PSO) 0.932 2.749 -3.287 iso= 0.131 + J[16,18](FC) 3.507 3.507 3.507 iso= 3.507 + J[16,18](SD) -0.003 0.144 0.157 iso= 0.100 + J[16,18](SD/FC) -0.095 -0.199 0.295 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 2.994 3.031 4.797 iso= 3.607 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5210 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4232 1.4999 0.5021 + 0.2566 -1.6462 -0.6638 + 6.1678 3.0593 -0.2732 +Paramagnetic contribution to J (Hz): + -1.2106 -1.1955 -0.0017 + 0.0986 1.3823 0.9176 + -5.6025 -2.7440 0.3269 +Fermi-contact contribution to J (Hz): + 3.2056 0.0000 0.0000 + 0.0000 3.2056 0.0000 + 0.0000 0.0000 3.2056 +Spin-dipolar contribution to J (Hz): + 0.0603 0.1404 -0.0129 + 0.0241 0.0499 0.0357 + 0.0704 -0.0287 0.1353 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3348 -0.1122 0.1856 + -0.1122 -0.2098 -0.0837 + 0.1856 -0.0837 -0.1237 + +Total spin-spin coupling tensor J (Hz): + 3.8134 0.3326 0.6731 + 0.2671 2.7818 0.2059 + 0.8213 0.2029 3.2708 + + Diagonalized JT*J matrix: + + J[16,19](DSO) -1.902 -2.914 4.320 iso= -0.165 + J[16,19](PSO) 1.502 2.517 -3.520 iso= 0.166 + J[16,19](FC) 3.206 3.206 3.206 iso= 3.206 + J[16,19](SD) 0.012 0.095 0.138 iso= 0.082 + J[16,19](SD/FC) -0.117 -0.156 0.274 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,19](Total) 2.701 2.748 4.417 iso= 3.289 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2985 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0071 1.5415 -0.0388 + 1.8901 -1.8274 -0.1956 + 1.8378 0.8841 -2.6696 +Paramagnetic contribution to J (Hz): + 0.1400 -1.4097 0.1005 + -1.7139 1.8224 0.2320 + -1.7695 -0.8591 2.5720 +Fermi-contact contribution to J (Hz): + 0.8895 0.0000 0.0000 + 0.0000 0.8895 0.0000 + 0.0000 0.0000 0.8895 +Spin-dipolar contribution to J (Hz): + 0.0103 -0.0161 -0.0294 + 0.0105 0.0068 -0.0061 + 0.0208 -0.0022 0.0117 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1212 -0.2337 -0.0753 + -0.2337 0.0850 -0.0477 + -0.0753 -0.0477 0.0358 + +Total spin-spin coupling tensor J (Hz): + 0.9115 -0.1179 -0.0429 + -0.0470 0.9763 -0.0175 + 0.0139 -0.0249 0.8394 + + Diagonalized JT*J matrix: + + J[16,20](DSO) -0.519 -1.145 -2.840 iso= -1.501 + J[16,20](PSO) 0.602 1.196 2.736 iso= 1.511 + J[16,20](FC) 0.889 0.889 0.889 iso= 0.889 + J[16,20](SD) 0.004 0.014 0.010 iso= 0.010 + J[16,20](SD/FC) -0.155 -0.082 0.237 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) 0.822 0.872 1.033 iso= 0.909 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0546 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4156 0.6425 -0.1862 + 3.4776 -0.1731 -0.5296 + -0.4247 -0.4825 -2.4139 +Paramagnetic contribution to J (Hz): + 1.4365 -0.4276 0.1438 + -3.3005 0.2642 0.4904 + 0.4323 0.4787 2.2867 +Fermi-contact contribution to J (Hz): + -0.4734 0.0000 0.0000 + 0.0000 -0.4734 0.0000 + 0.0000 0.0000 -0.4734 +Spin-dipolar contribution to J (Hz): + 0.0061 -0.0245 -0.0202 + 0.0018 -0.0069 -0.0152 + 0.0065 0.0086 -0.0175 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0157 -0.1405 -0.0434 + -0.1405 -0.1743 0.0463 + -0.0434 0.0463 0.1583 + +Total spin-spin coupling tensor J (Hz): + -0.4308 0.0499 -0.1060 + 0.0385 -0.5636 -0.0082 + -0.0292 0.0512 -0.4599 + + Diagonalized JT*J matrix: + + J[16,21](DSO) -0.917 -1.433 -1.653 iso= -1.334 + J[16,21](PSO) 0.954 1.437 1.596 iso= 1.329 + J[16,21](FC) -0.473 -0.473 -0.473 iso= -0.473 + J[16,21](SD) 0.003 -0.022 0.001 iso= -0.006 + J[16,21](SD/FC) 0.060 0.002 -0.062 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,21](Total) -0.374 -0.489 -0.591 iso= -0.485 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8360 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7045 0.5879 -0.5273 + 1.7144 -1.5480 -0.7236 + -3.1898 -1.3244 -0.8180 +Paramagnetic contribution to J (Hz): + 0.8023 -0.4675 0.3718 + -1.5805 1.4632 0.6437 + 3.0095 1.2404 0.7829 +Fermi-contact contribution to J (Hz): + 0.0223 0.0000 0.0000 + 0.0000 0.0223 0.0000 + 0.0000 0.0000 0.0223 +Spin-dipolar contribution to J (Hz): + -0.0116 -0.0205 0.0361 + 0.0027 -0.0028 0.0164 + 0.0013 0.0098 -0.0049 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1242 -0.1126 0.1366 + -0.1126 0.1301 0.1008 + 0.1366 0.1008 -0.0058 + +Total spin-spin coupling tensor J (Hz): + -0.0158 -0.0127 0.0172 + 0.0240 0.0648 0.0373 + -0.0424 0.0266 -0.0234 + + Diagonalized JT*J matrix: + + J[16,22](DSO) 1.485 -2.548 -2.007 iso= -1.023 + J[16,22](PSO) -1.268 2.404 1.912 iso= 1.016 + J[16,22](FC) 0.022 0.022 0.022 iso= 0.022 + J[16,22](SD) -0.030 0.005 0.007 iso= -0.006 + J[16,22](SD/FC) -0.224 0.098 0.126 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,22](Total) -0.014 -0.019 0.059 iso= 0.009 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5281 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5877 -0.6936 -2.2843 + 1.6832 -1.3869 5.0040 + 1.5758 -0.1704 3.3318 +Paramagnetic contribution to J (Hz): + 2.1795 0.6912 2.3439 + -1.6049 1.2670 -4.4491 + -1.4800 0.7035 -2.8129 +Fermi-contact contribution to J (Hz): + 3.4523 0.0000 0.0000 + 0.0000 3.4523 0.0000 + 0.0000 0.0000 3.4523 +Spin-dipolar contribution to J (Hz): + 0.0353 0.0172 0.0208 + -0.0956 0.1013 0.0845 + 0.1072 0.0104 0.1115 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0636 -0.0630 -0.2564 + -0.0630 -0.2305 0.0132 + -0.2564 0.0132 0.2951 + +Total spin-spin coupling tensor J (Hz): + 3.0158 -0.0483 -0.1760 + -0.0803 3.2032 0.6526 + -0.0534 0.5566 4.3779 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -2.149 -2.826 4.332 iso= -0.214 + J[17,18](PSO) 1.746 2.429 -3.541 iso= 0.211 + J[17,18](FC) 3.452 3.452 3.452 iso= 3.452 + J[17,18](SD) 0.042 0.070 0.137 iso= 0.083 + J[17,18](SD/FC) -0.147 -0.116 0.264 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) 2.944 3.009 4.644 iso= 3.532 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0804 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.1750 -0.5010 1.8320 + -0.4713 -5.0573 -1.0590 + 3.2228 -1.3127 1.8290 +Paramagnetic contribution to J (Hz): + 3.9968 0.5001 -1.4816 + 0.4969 4.7022 1.1022 + -2.8614 1.3643 -1.3094 +Fermi-contact contribution to J (Hz): + 16.1602 0.0000 0.0000 + 0.0000 16.1602 0.0000 + 0.0000 0.0000 16.1602 +Spin-dipolar contribution to J (Hz): + 0.0417 -0.0108 -0.0387 + -0.0082 0.0459 -0.0213 + -0.0458 -0.0158 -0.0312 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1395 -0.3454 -0.3284 + -0.3454 -0.0249 -0.6763 + -0.3284 -0.6763 -0.1137 + +Total spin-spin coupling tensor J (Hz): + 16.1632 -0.3572 -0.0166 + -0.3281 15.8262 -0.6544 + -0.0129 -0.6405 16.5349 + + Diagonalized JT*J matrix: + + J[17,19](DSO) -3.941 -5.085 1.622 iso= -2.468 + J[17,19](PSO) 3.935 4.759 -1.304 iso= 2.463 + J[17,19](FC) 16.160 16.160 16.160 iso= 16.160 + J[17,19](SD) -0.002 0.061 -0.002 iso= 0.019 + J[17,19](SD/FC) -0.821 0.344 0.478 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 15.331 16.239 16.955 iso= 16.175 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8382 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6379 0.1754 2.5197 + 1.4373 -2.9468 1.2646 + 2.4566 0.2936 -0.9290 +Paramagnetic contribution to J (Hz): + 0.7455 -0.0627 -2.3359 + -1.3096 2.8496 -1.1780 + -2.2323 -0.1944 0.9017 +Fermi-contact contribution to J (Hz): + -0.4760 0.0000 0.0000 + 0.0000 -0.4760 0.0000 + 0.0000 0.0000 -0.4760 +Spin-dipolar contribution to J (Hz): + -0.0298 -0.0205 -0.0256 + -0.0033 0.0136 -0.0155 + 0.0071 -0.0065 -0.0031 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1092 -0.2629 -0.1511 + -0.2629 0.0784 -0.0558 + -0.1511 -0.0558 0.0306 + +Total spin-spin coupling tensor J (Hz): + -0.5074 -0.1707 0.0072 + -0.1386 -0.4813 0.0152 + 0.0804 0.0369 -0.4759 + + Diagonalized JT*J matrix: + + J[17,20](DSO) -2.374 -0.199 -1.940 iso= -1.505 + J[17,20](PSO) 2.273 0.253 1.971 iso= 1.499 + J[17,20](FC) -0.476 -0.476 -0.476 iso= -0.476 + J[17,20](SD) 0.005 -0.010 -0.014 iso= -0.006 + J[17,20](SD/FC) 0.235 -0.032 -0.203 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) -0.338 -0.463 -0.663 iso= -0.488 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0313 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4432 -0.2473 1.2707 + 3.6103 1.0048 3.1056 + -0.0135 -0.3273 0.0011 +Paramagnetic contribution to J (Hz): + -0.4152 0.5133 -1.1271 + -3.2864 -0.9364 -2.9469 + 0.1475 0.4551 -0.1889 +Fermi-contact contribution to J (Hz): + -0.1675 0.0000 0.0000 + 0.0000 -0.1675 0.0000 + 0.0000 0.0000 -0.1675 +Spin-dipolar contribution to J (Hz): + 0.0149 0.0046 0.0213 + 0.0080 0.0443 -0.0189 + 0.0387 0.0125 0.0010 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0435 0.0601 -0.0008 + 0.0601 0.0479 0.1281 + -0.0008 0.1281 -0.0046 + +Total spin-spin coupling tensor J (Hz): + -0.1681 0.3307 0.1641 + 0.3921 -0.0069 0.2678 + 0.1719 0.2685 -0.3590 + + Diagonalized JT*J matrix: + + J[17,21](DSO) 2.110 0.351 -1.012 iso= 0.483 + J[17,21](PSO) -1.955 -0.363 0.778 iso= -0.513 + J[17,21](FC) -0.168 -0.168 -0.168 iso= -0.168 + J[17,21](SD) 0.032 -0.003 0.031 iso= 0.020 + J[17,21](SD/FC) 0.151 -0.033 -0.118 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,21](Total) 0.170 -0.215 -0.489 iso= -0.178 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3896 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.8428 -0.9503 1.5646 + 1.6605 2.2456 0.6449 + -4.0766 0.1661 1.6613 +Paramagnetic contribution to J (Hz): + -3.1448 1.2000 -1.8729 + -1.3557 -2.6323 -0.7310 + 3.6497 -0.2731 -1.9866 +Fermi-contact contribution to J (Hz): + 0.0511 0.0000 0.0000 + 0.0000 0.0511 0.0000 + 0.0000 0.0000 0.0511 +Spin-dipolar contribution to J (Hz): + 0.0147 0.0485 -0.1215 + -0.0741 -0.0127 -0.0243 + 0.1033 0.0281 -0.0026 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.6087 0.1566 -0.3782 + 0.1566 -0.2842 0.0287 + -0.3782 0.0287 -0.3245 + +Total spin-spin coupling tensor J (Hz): + 1.3725 0.4547 -0.8080 + 0.3872 -0.6324 -0.0817 + -0.7018 -0.0501 -0.6012 + + Diagonalized JT*J matrix: + + J[17,22](DSO) 2.468 0.894 4.388 iso= 2.583 + J[17,22](PSO) -2.923 -1.328 -3.512 iso= -2.588 + J[17,22](FC) 0.051 0.051 0.051 iso= 0.051 + J[17,22](SD) -0.008 -0.004 0.012 iso= -0.000 + J[17,22](SD/FC) -0.267 -0.482 0.750 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,22](Total) -0.679 -0.871 1.689 iso= 0.046 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7154 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.0097 -0.3504 0.7735 + 0.1825 -0.9263 0.1833 + -1.8689 0.0280 -1.0569 +Paramagnetic contribution to J (Hz): + -0.8964 0.3675 -0.8218 + -0.1551 0.8676 -0.1887 + 1.8268 -0.0289 0.9838 +Fermi-contact contribution to J (Hz): + 0.0386 0.0000 0.0000 + 0.0000 0.0386 0.0000 + 0.0000 0.0000 0.0386 +Spin-dipolar contribution to J (Hz): + 0.0084 0.0011 -0.0021 + 0.0017 0.0045 -0.0031 + 0.0013 0.0010 0.0063 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0081 -0.0244 -0.0284 + -0.0244 0.0028 0.0068 + -0.0284 0.0068 -0.0110 + +Total spin-spin coupling tensor J (Hz): + 0.1683 -0.0061 -0.0788 + 0.0047 -0.0127 -0.0017 + -0.0692 0.0070 -0.0391 + + Diagonalized JT*J matrix: + + J[17,23](DSO) -0.920 -1.180 1.127 iso= -0.324 + J[17,23](PSO) 0.865 1.099 -1.009 iso= 0.318 + J[17,23](FC) 0.039 0.039 0.039 iso= 0.039 + J[17,23](SD) 0.005 0.006 0.008 iso= 0.006 + J[17,23](SD/FC) 0.000 -0.026 0.026 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,23](Total) -0.012 -0.063 0.191 iso= 0.039 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7115 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6166 -0.1115 0.9439 + 2.0325 -0.7470 0.5475 + -0.3774 -0.0172 -1.0706 +Paramagnetic contribution to J (Hz): + -0.5183 0.1866 -0.9499 + -1.9663 0.7005 -0.5451 + 0.3731 0.0190 0.9949 +Fermi-contact contribution to J (Hz): + -0.0095 0.0000 0.0000 + 0.0000 -0.0095 0.0000 + 0.0000 0.0000 -0.0095 +Spin-dipolar contribution to J (Hz): + 0.0038 0.0029 0.0009 + -0.0041 0.0025 -0.0006 + 0.0018 -0.0056 0.0018 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0156 0.0361 0.0141 + 0.0361 0.0118 0.0183 + 0.0141 0.0183 0.0037 + +Total spin-spin coupling tensor J (Hz): + 0.0771 0.1140 0.0089 + 0.0981 -0.0418 0.0201 + 0.0115 0.0144 -0.0797 + + Diagonalized JT*J matrix: + + J[17,24](DSO) -1.076 -1.111 0.986 iso= -0.400 + J[17,24](PSO) 1.010 1.050 -0.884 iso= 0.392 + J[17,24](FC) -0.010 -0.010 -0.010 iso= -0.010 + J[17,24](SD) -0.000 0.006 0.003 iso= 0.003 + J[17,24](SD/FC) -0.002 -0.033 0.035 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,24](Total) -0.077 -0.097 0.130 iso= -0.015 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7696 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.4977 -4.3839 0.2549 + -6.5227 2.3337 -0.1015 + 7.3821 -8.2944 -5.7417 +Paramagnetic contribution to J (Hz): + 1.5560 2.6674 0.0267 + 4.6357 -1.3208 -0.6156 + -6.5975 7.0087 5.6137 +Fermi-contact contribution to J (Hz): + -14.2879 0.0000 0.0000 + 0.0000 -14.2879 0.0000 + 0.0000 0.0000 -14.2879 +Spin-dipolar contribution to J (Hz): + 0.1880 -0.3833 -0.5098 + -0.5535 0.2879 0.2518 + 0.0733 -0.4415 0.8275 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.5404 2.7693 1.3949 + 2.7693 1.0023 0.3359 + 1.3949 0.3359 -2.5431 + +Total spin-spin coupling tensor J (Hz): + -12.5012 0.6695 1.1666 + 0.3289 -11.9848 -0.1294 + 2.2528 -1.3913 -16.1315 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -5.158 8.365 -8.114 iso= -1.635 + J[18,19](PSO) 3.811 -5.567 7.605 iso= 1.950 + J[18,19](FC) -14.288 -14.288 -14.288 iso= -14.288 + J[18,19](SD) -0.274 0.677 0.901 iso= 0.434 + J[18,19](SD/FC) 4.265 -1.196 -3.069 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) -11.643 -12.009 -16.965 iso= -13.539 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7670 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.4234 -2.2686 -1.6448 + 1.4844 -3.1786 -0.5858 + 2.7622 -0.4325 -3.1994 +Paramagnetic contribution to J (Hz): + -2.7398 2.3402 1.5850 + -1.4132 2.8015 0.5450 + -2.8330 0.4340 2.8125 +Fermi-contact contribution to J (Hz): + 0.8563 0.0000 0.0000 + 0.0000 0.8563 0.0000 + 0.0000 0.0000 0.8563 +Spin-dipolar contribution to J (Hz): + 0.0039 0.0037 -0.0423 + 0.0393 -0.0346 0.0560 + 0.0108 0.0221 -0.0222 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1581 -0.3741 0.3105 + -0.3741 0.0952 -0.0685 + 0.3105 -0.0685 0.0627 + +Total spin-spin coupling tensor J (Hz): + 1.3856 -0.2987 0.2084 + -0.2636 0.5398 -0.0533 + 0.2505 -0.0450 0.5099 + + Diagonalized JT*J matrix: + + J[18,20](DSO) -2.371 -3.659 3.075 iso= -0.985 + J[18,20](PSO) 2.201 3.262 -2.589 iso= 0.958 + J[18,20](FC) 0.856 0.856 0.856 iso= 0.856 + J[18,20](SD) -0.041 0.011 -0.023 iso= -0.018 + J[18,20](SD/FC) -0.210 0.004 0.206 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) 0.437 0.474 1.524 iso= 0.812 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3537 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.7332 -0.9904 -1.0689 + 5.5310 -1.3162 -3.0549 + -2.8253 0.5155 1.4074 +Paramagnetic contribution to J (Hz): + -1.3244 1.3503 0.4700 + -5.0461 1.1280 2.7182 + 2.2250 -0.7859 -1.5206 +Fermi-contact contribution to J (Hz): + 11.2387 0.0000 0.0000 + 0.0000 11.2387 0.0000 + 0.0000 0.0000 11.2387 +Spin-dipolar contribution to J (Hz): + 0.2387 0.0393 -0.0581 + -0.0765 0.2604 -0.0750 + -0.1061 -0.0262 0.0947 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0847 0.2233 -0.3202 + 0.2233 -0.2284 -0.1991 + -0.3202 -0.1991 0.1434 + +Total spin-spin coupling tensor J (Hz): + 11.9708 0.6224 -0.9772 + 0.6316 11.0826 -0.6109 + -1.0266 -0.4957 11.3636 + + Diagonalized JT*J matrix: + + J[18,21](DSO) -0.358 -2.426 4.608 iso= 0.608 + J[18,21](PSO) -0.143 2.015 -3.589 iso= -0.572 + J[18,21](FC) 11.239 11.239 11.239 iso= 11.239 + J[18,21](SD) 0.050 0.268 0.276 iso= 0.198 + J[18,21](SD/FC) -0.198 -0.334 0.531 iso= -0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) 10.590 10.762 13.065 iso= 11.472 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6652 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3230 -0.7952 -0.2842 + 0.1151 -1.9190 -0.2910 + -3.2773 1.9545 1.0040 +Paramagnetic contribution to J (Hz): + 1.2941 0.7411 0.0653 + -0.1579 1.7568 0.3389 + 3.0885 -1.9038 -0.9026 +Fermi-contact contribution to J (Hz): + -0.3563 0.0000 0.0000 + 0.0000 -0.3563 0.0000 + 0.0000 0.0000 -0.3563 +Spin-dipolar contribution to J (Hz): + -0.0108 -0.0389 -0.0038 + 0.0020 -0.0045 -0.0292 + 0.0029 0.0060 -0.0051 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0114 -0.0004 0.0031 + -0.0004 0.1246 0.0563 + 0.0031 0.0563 -0.1131 + +Total spin-spin coupling tensor J (Hz): + -0.4074 -0.0933 -0.2197 + -0.0412 -0.3985 0.0750 + -0.1828 0.1131 -0.3732 + + Diagonalized JT*J matrix: + + J[18,22](DSO) 1.784 -2.035 -1.988 iso= -0.746 + J[18,22](PSO) -1.546 1.874 1.820 iso= 0.716 + J[18,22](FC) -0.356 -0.356 -0.356 iso= -0.356 + J[18,22](SD) -0.004 -0.011 -0.005 iso= -0.007 + J[18,22](SD/FC) -0.017 0.081 -0.064 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,22](Total) -0.139 -0.447 -0.593 iso= -0.393 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7934 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4091 -0.7462 -0.8609 + 1.5417 -1.5725 -0.8438 + -0.8630 0.3801 -0.7100 +Paramagnetic contribution to J (Hz): + -0.3059 0.7828 0.7703 + -1.5189 1.4982 0.8304 + 0.7840 -0.3974 0.6971 +Fermi-contact contribution to J (Hz): + 0.0087 0.0000 0.0000 + 0.0000 0.0087 0.0000 + 0.0000 0.0000 0.0087 +Spin-dipolar contribution to J (Hz): + 0.0106 -0.0023 -0.0013 + 0.0051 0.0075 -0.0012 + 0.0017 -0.0025 0.0107 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0202 0.0001 0.0260 + 0.0001 -0.0113 0.0022 + 0.0260 0.0022 0.0315 + +Total spin-spin coupling tensor J (Hz): + 0.1023 0.0343 -0.0659 + 0.0280 -0.0694 -0.0124 + -0.0513 -0.0176 0.0381 + + Diagonalized JT*J matrix: + + J[18,24](DSO) -1.167 -1.648 0.942 iso= -0.624 + J[18,24](PSO) 1.111 1.570 -0.792 iso= 0.630 + J[18,24](FC) 0.009 0.009 0.009 iso= 0.009 + J[18,24](SD) 0.011 0.007 0.011 iso= 0.010 + J[18,24](SD/FC) 0.040 -0.012 -0.028 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,24](Total) 0.004 -0.074 0.141 iso= 0.024 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3492 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1434 3.8097 -4.5839 + 1.4639 1.9635 -2.7484 + 1.4668 1.0387 -1.2471 +Paramagnetic contribution to J (Hz): + -1.7320 -3.1504 4.2277 + -0.7970 -1.9705 2.4465 + -1.7118 -1.2683 0.9443 +Fermi-contact contribution to J (Hz): + 11.1538 0.0000 0.0000 + 0.0000 11.1538 0.0000 + 0.0000 0.0000 11.1538 +Spin-dipolar contribution to J (Hz): + 0.2484 0.1013 0.0901 + 0.0582 0.1267 -0.1014 + -0.0301 -0.0657 0.2298 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0830 0.3625 -0.1753 + 0.3625 0.1986 -0.1122 + -0.1753 -0.1122 -0.2813 + +Total spin-spin coupling tensor J (Hz): + 11.8966 1.1232 -0.4414 + 1.0876 11.4721 -0.5155 + -0.4503 -0.4075 10.7994 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -0.518 -1.762 5.140 iso= 0.953 + J[19,20](PSO) 0.018 1.351 -4.127 iso= -0.919 + J[19,20](FC) 11.154 11.154 11.154 iso= 11.154 + J[19,20](SD) 0.049 0.266 0.289 iso= 0.202 + J[19,20](SD/FC) -0.191 -0.348 0.539 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) 10.512 10.661 12.995 iso= 11.389 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0304 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.4510 0.4828 -0.7873 + 1.3333 -0.1993 -5.3478 + -0.2910 -1.9222 -1.4217 +Paramagnetic contribution to J (Hz): + 4.2213 -0.2371 0.5770 + -1.0686 0.3661 4.9485 + 0.0853 1.4681 1.4212 +Fermi-contact contribution to J (Hz): + 9.9220 0.0000 0.0000 + 0.0000 9.9220 0.0000 + 0.0000 0.0000 9.9220 +Spin-dipolar contribution to J (Hz): + -0.0218 -0.0276 -0.0120 + -0.0015 -0.0169 0.0505 + 0.0320 0.0131 -0.0042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2953 -0.5135 0.4207 + -0.5135 0.1319 0.0478 + 0.4207 0.0478 0.1639 + +Total spin-spin coupling tensor J (Hz): + 9.3751 -0.2955 0.1984 + -0.2503 10.2039 -0.3010 + 0.2469 -0.3932 10.0812 + + Diagonalized JT*J matrix: + + J[19,21](DSO) -3.332 -4.498 1.758 iso= -2.024 + J[19,21](PSO) 3.335 4.146 -1.473 iso= 2.003 + J[19,21](FC) 9.922 9.922 9.922 iso= 9.922 + J[19,21](SD) -0.033 0.022 -0.032 iso= -0.014 + J[19,21](SD/FC) -0.619 0.198 0.421 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) 9.274 9.790 10.597 iso= 9.887 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7979 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.4445 0.1672 -0.2958 + 0.2815 -2.8800 -1.1066 + -1.1212 -1.2363 1.9473 +Paramagnetic contribution to J (Hz): + 3.3249 -0.1546 0.1548 + -0.2622 2.7159 1.0083 + 0.9796 1.1974 -1.7143 +Fermi-contact contribution to J (Hz): + -0.2521 0.0000 0.0000 + 0.0000 -0.2521 0.0000 + 0.0000 0.0000 -0.2521 +Spin-dipolar contribution to J (Hz): + 0.0057 -0.0164 -0.0011 + -0.0197 -0.0187 -0.0195 + 0.0193 0.0102 -0.0224 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0900 -0.0290 0.2459 + -0.0290 0.1361 -0.0472 + 0.2459 -0.0472 -0.0461 + +Total spin-spin coupling tensor J (Hz): + -0.4559 -0.0329 0.1037 + -0.0293 -0.2987 -0.1651 + 0.1235 -0.0759 -0.0877 + + Diagonalized JT*J matrix: + + J[19,22](DSO) 1.127 -2.805 -2.699 iso= -1.459 + J[19,22](PSO) -1.011 2.660 2.677 iso= 1.442 + J[19,22](FC) -0.252 -0.252 -0.252 iso= -0.252 + J[19,22](SD) -0.008 -0.026 -0.001 iso= -0.012 + J[19,22](SD/FC) 0.137 0.076 -0.213 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,22](Total) -0.008 -0.346 -0.488 iso= -0.281 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7390 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0233 0.6785 -1.5981 + 1.2902 -0.9706 -1.7322 + -0.4194 -0.4425 -0.4904 +Paramagnetic contribution to J (Hz): + 1.0579 -0.6279 1.5139 + -1.2140 0.9285 1.6782 + 0.3146 0.3893 0.4935 +Fermi-contact contribution to J (Hz): + 0.0182 0.0000 0.0000 + 0.0000 0.0182 0.0000 + 0.0000 0.0000 0.0182 +Spin-dipolar contribution to J (Hz): + 0.0085 -0.0074 0.0022 + 0.0081 0.0080 -0.0040 + -0.0103 0.0001 0.0008 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0926 0.0391 0.0512 + 0.0391 0.0713 -0.0233 + 0.0512 -0.0233 0.0213 + +Total spin-spin coupling tensor J (Hz): + -0.0313 0.0824 -0.0309 + 0.1234 0.0554 -0.0814 + -0.0640 -0.0764 0.0434 + + Diagonalized JT*J matrix: + + J[19,24](DSO) -1.665 -1.941 1.122 iso= -0.828 + J[19,24](PSO) 1.591 1.867 -0.979 iso= 0.827 + J[19,24](FC) 0.018 0.018 0.018 iso= 0.018 + J[19,24](SD) -0.001 0.008 0.011 iso= 0.006 + J[19,24](SD/FC) 0.040 -0.031 -0.009 iso= -0.000 + --------------- --------------- --------------- --------------- + J[19,24](Total) -0.016 -0.080 0.164 iso= 0.023 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7714 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2606 -0.8828 4.7784 + -8.1719 -3.7300 -9.6440 + 5.1135 -1.2990 0.8589 +Paramagnetic contribution to J (Hz): + 1.3267 0.2722 -3.1705 + 7.0295 4.0401 8.2147 + -3.4265 0.4301 -0.2864 +Fermi-contact contribution to J (Hz): + -14.2372 0.0000 0.0000 + 0.0000 -14.2372 0.0000 + 0.0000 0.0000 -14.2372 +Spin-dipolar contribution to J (Hz): + 0.1970 0.4410 0.4624 + -0.1945 0.8380 -0.3295 + 0.5480 0.3617 0.2787 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.5704 -0.8617 -2.9723 + -0.8617 -2.6262 -0.3528 + -2.9723 -0.3528 1.0561 + +Total spin-spin coupling tensor J (Hz): + -12.4037 -1.0312 -0.9020 + -2.1986 -15.7154 -2.1117 + -0.7373 -0.8600 -12.3299 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -5.229 8.807 -7.711 iso= -1.377 + J[20,21](PSO) 3.880 -5.998 7.198 iso= 1.693 + J[20,21](FC) -14.237 -14.237 -14.237 iso= -14.237 + J[20,21](SD) -0.273 0.686 0.901 iso= 0.438 + J[20,21](SD/FC) 4.313 -1.183 -3.131 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) -11.545 -11.925 -16.979 iso= -13.483 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0609 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -4.3815 0.8310 2.2947 + 0.3928 -4.4825 0.1352 + 2.7062 2.3926 2.3969 +Paramagnetic contribution to J (Hz): + 4.0268 -0.8067 -2.1388 + -0.3553 4.2337 0.0946 + -2.6020 -2.1637 -1.8451 +Fermi-contact contribution to J (Hz): + 12.8049 0.0000 0.0000 + 0.0000 12.8049 0.0000 + 0.0000 0.0000 12.8049 +Spin-dipolar contribution to J (Hz): + 0.0567 -0.0194 0.0153 + 0.0358 0.0248 -0.0209 + -0.0159 -0.0329 -0.0233 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3002 0.1986 0.5475 + 0.1986 0.0175 -0.5184 + 0.5475 -0.5184 -0.3178 + +Total spin-spin coupling tensor J (Hz): + 12.8071 0.2035 0.7187 + 0.2719 12.5984 -0.3096 + 0.6359 -0.3223 13.0157 + + Diagonalized JT*J matrix: + + J[20,22](DSO) -3.618 -4.687 1.838 iso= -2.156 + J[20,22](PSO) 3.616 4.360 -1.561 iso= 2.138 + J[20,22](FC) 12.805 12.805 12.805 iso= 12.805 + J[20,22](SD) -0.000 0.047 0.011 iso= 0.019 + J[20,22](SD/FC) -0.820 0.309 0.511 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,22](Total) 11.982 12.834 13.605 iso= 12.807 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7380 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.9364 -0.7925 -2.1175 + -0.0348 -2.7169 0.5283 + -0.8995 1.4820 1.3694 +Paramagnetic contribution to J (Hz): + 2.8789 0.7371 1.8849 + -0.0023 2.5760 -0.4582 + 0.6968 -1.4077 -1.1942 +Fermi-contact contribution to J (Hz): + -0.0496 0.0000 0.0000 + 0.0000 -0.0496 0.0000 + 0.0000 0.0000 -0.0496 +Spin-dipolar contribution to J (Hz): + 0.0089 0.0082 0.0306 + -0.0108 -0.0032 -0.0080 + 0.0199 -0.0123 -0.0223 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0401 0.0661 0.1545 + 0.0661 0.1745 -0.1168 + 0.1545 -0.1168 -0.1344 + +Total spin-spin coupling tensor J (Hz): + -0.1383 0.0190 -0.0475 + 0.0183 -0.0193 -0.0547 + -0.0284 -0.0549 -0.0311 + + Diagonalized JT*J matrix: + + J[20,23](DSO) -1.536 0.641 -3.390 iso= -1.428 + J[20,23](PSO) 1.530 -0.487 3.217 iso= 1.420 + J[20,23](FC) -0.050 -0.050 -0.050 iso= -0.050 + J[20,23](SD) -0.011 -0.028 0.022 iso= -0.006 + J[20,23](SD/FC) 0.104 -0.154 0.050 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,23](Total) 0.038 -0.077 -0.150 iso= -0.063 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6801 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.1461 -0.4015 -2.7562 + 1.3906 -0.0108 -3.7604 + 0.2684 0.3486 3.2805 +Paramagnetic contribution to J (Hz): + 0.1292 0.4939 2.2984 + -1.2577 -0.2772 3.5680 + -0.6827 -0.4781 -3.0013 +Fermi-contact contribution to J (Hz): + -0.1875 0.0000 0.0000 + 0.0000 -0.1875 0.0000 + 0.0000 0.0000 -0.1875 +Spin-dipolar contribution to J (Hz): + 0.0084 0.0496 -0.0060 + -0.0025 0.0275 -0.0061 + -0.0495 -0.0460 0.0734 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1939 0.0354 -0.1060 + 0.0354 -0.1105 -0.3340 + -0.1060 -0.3340 0.3045 + +Total spin-spin coupling tensor J (Hz): + -0.3899 0.1774 -0.5699 + 0.1658 -0.5585 -0.5325 + -0.5698 -0.5095 0.4695 + + Diagonalized JT*J matrix: + + J[20,24](DSO) -0.461 -0.726 4.311 iso= 1.041 + J[20,24](PSO) 0.177 0.395 -3.721 iso= -1.050 + J[20,24](FC) -0.188 -0.188 -0.188 iso= -0.188 + J[20,24](SD) -0.008 0.020 0.097 iso= 0.036 + J[20,24](SD/FC) -0.150 -0.295 0.445 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,24](Total) -0.630 -0.793 0.944 iso= -0.160 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6000 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2251 -1.6402 -2.6777 + 0.8196 -1.0069 -0.1953 + 0.0397 0.1624 -0.4353 +Paramagnetic contribution to J (Hz): + -1.0244 1.5543 2.5411 + -0.8420 0.8908 0.2345 + -0.1392 -0.1239 0.3158 +Fermi-contact contribution to J (Hz): + 0.2168 0.0000 0.0000 + 0.0000 0.2168 0.0000 + 0.0000 0.0000 0.2168 +Spin-dipolar contribution to J (Hz): + -0.0492 0.0115 -0.0398 + 0.0201 -0.0280 0.0412 + 0.0364 0.0163 -0.0109 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0139 0.0540 0.0327 + 0.0540 0.0164 -0.0664 + 0.0327 -0.0664 -0.0302 + +Total spin-spin coupling tensor J (Hz): + 0.3822 -0.0204 -0.1437 + 0.0516 0.0891 0.0139 + -0.0305 -0.0116 0.0562 + + Diagonalized JT*J matrix: + + J[20,25](DSO) -0.986 -1.140 1.909 iso= -0.072 + J[20,25](PSO) 0.822 1.027 -1.667 iso= 0.061 + J[20,25](FC) 0.217 0.217 0.217 iso= 0.217 + J[20,25](SD) -0.038 -0.006 -0.043 iso= -0.029 + J[20,25](SD/FC) 0.026 -0.009 -0.017 iso= 0.000 + --------------- --------------- --------------- --------------- + J[20,25](Total) 0.040 0.089 0.398 iso= 0.176 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 22 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3680 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.0596 1.0115 1.0369 + -0.4094 1.4968 0.1677 + -1.8140 7.2531 1.8204 +Paramagnetic contribution to J (Hz): + 0.6174 -1.1787 -1.1542 + 0.2526 -1.3087 0.4858 + 1.6397 -6.5069 -1.4932 +Fermi-contact contribution to J (Hz): + 8.0219 0.0000 0.0000 + 0.0000 8.0219 0.0000 + 0.0000 0.0000 8.0219 +Spin-dipolar contribution to J (Hz): + 0.0664 -0.0223 -0.0470 + -0.1456 0.1920 0.0548 + 0.0714 0.0205 0.2444 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2583 0.1747 0.0891 + 0.1747 0.2208 0.4078 + 0.0891 0.4078 0.0371 + +Total spin-spin coupling tensor J (Hz): + 7.3878 -0.0148 -0.0750 + -0.1277 8.6228 1.1162 + -0.0138 1.1745 8.6306 + + Diagonalized JT*J matrix: + + J[21,22](DSO) -0.911 -2.196 5.365 iso= 0.753 + J[21,22](PSO) 0.451 1.759 -4.394 iso= -0.728 + J[21,22](FC) 8.022 8.022 8.022 iso= 8.022 + J[21,22](SD) 0.041 0.202 0.259 iso= 0.168 + J[21,22](SD/FC) -0.221 -0.301 0.523 iso= -0.000 + --------------- --------------- --------------- --------------- + J[21,22](Total) 7.381 7.485 9.775 iso= 8.214 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7442 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.5820 -2.2533 -0.4388 + -0.5492 -1.3083 0.2014 + -2.2880 2.6977 -0.9006 +Paramagnetic contribution to J (Hz): + 0.6535 2.1343 0.2597 + 0.4138 1.2057 -0.0809 + 2.1206 -2.6000 0.8774 +Fermi-contact contribution to J (Hz): + -0.2808 0.0000 0.0000 + 0.0000 -0.2808 0.0000 + 0.0000 0.0000 -0.2808 +Spin-dipolar contribution to J (Hz): + -0.0186 -0.0063 0.0259 + -0.0135 -0.0139 -0.0136 + -0.0128 -0.0077 0.0075 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0532 0.1205 0.0706 + 0.1205 -0.0569 0.0507 + 0.0706 0.0507 0.1103 + +Total spin-spin coupling tensor J (Hz): + -0.2811 -0.0048 -0.0827 + -0.0285 -0.4543 0.1576 + -0.1095 0.1407 -0.1862 + + Diagonalized JT*J matrix: + + J[21,23](DSO) 1.279 -1.843 -2.227 iso= -0.930 + J[21,23](PSO) -1.083 1.756 2.063 iso= 0.912 + J[21,23](FC) -0.281 -0.281 -0.281 iso= -0.281 + J[21,23](SD) -0.007 -0.018 0.001 iso= -0.008 + J[21,23](SD/FC) 0.016 0.064 -0.080 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,23](Total) -0.076 -0.322 -0.523 iso= -0.307 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6230 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.4722 -3.0028 -0.0980 + 2.4264 -0.4771 -0.8974 + -0.9224 1.4758 1.3128 +Paramagnetic contribution to J (Hz): + -2.9753 2.8710 -0.2471 + -2.4690 0.1383 0.8960 + 0.5421 -1.4214 -1.4810 +Fermi-contact contribution to J (Hz): + -0.2215 0.0000 0.0000 + 0.0000 -0.2215 0.0000 + 0.0000 0.0000 -0.2215 +Spin-dipolar contribution to J (Hz): + 0.0565 0.0447 -0.0246 + -0.0707 0.0375 0.0141 + -0.0163 -0.0407 -0.0125 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4782 -0.0502 -0.1176 + -0.0502 -0.3932 0.0450 + -0.1176 0.0450 -0.0849 + +Total spin-spin coupling tensor J (Hz): + 0.8102 -0.1373 -0.4872 + -0.1635 -0.9160 0.0576 + -0.5142 0.0587 -0.4872 + + Diagonalized JT*J matrix: + + J[21,24](DSO) 1.219 -0.386 3.476 iso= 1.436 + J[21,24](PSO) -1.531 0.072 -2.859 iso= -1.439 + J[21,24](FC) -0.222 -0.222 -0.222 iso= -0.222 + J[21,24](SD) -0.019 0.040 0.060 iso= 0.027 + J[21,24](SD/FC) -0.102 -0.376 0.478 iso= 0.000 + --------------- --------------- --------------- --------------- + J[21,24](Total) -0.655 -0.872 0.934 iso= -0.198 + + + +----------------------------------------------------------- + NUCLEUS A = H 21 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5840 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6806 -2.3953 0.1003 + 0.3045 -1.5067 -0.0224 + 0.1818 -0.0321 -1.4839 +Paramagnetic contribution to J (Hz): + -0.5631 2.3222 -0.0910 + -0.3545 1.4516 0.0167 + -0.2085 0.0343 1.4007 +Fermi-contact contribution to J (Hz): + 0.0114 0.0000 0.0000 + 0.0000 0.0114 0.0000 + 0.0000 0.0000 0.0114 +Spin-dipolar contribution to J (Hz): + -0.0192 -0.0051 0.0045 + 0.0176 -0.0010 0.0017 + 0.0006 0.0030 -0.0185 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0585 0.0386 0.0379 + 0.0386 0.0062 -0.0294 + 0.0379 -0.0294 0.0522 + +Total spin-spin coupling tensor J (Hz): + 0.0513 -0.0396 0.0518 + 0.0063 -0.0385 -0.0333 + 0.0119 -0.0241 -0.0380 + + Diagonalized JT*J matrix: + + J[21,25](DSO) -1.192 -1.080 -0.038 iso= -0.770 + J[21,25](PSO) 1.186 1.045 0.058 iso= 0.763 + J[21,25](FC) 0.011 0.011 0.011 iso= 0.011 + J[21,25](SD) -0.010 -0.011 -0.018 iso= -0.013 + J[21,25](SD/FC) -0.001 -0.030 0.031 iso= -0.000 + --------------- --------------- --------------- --------------- + J[21,25](Total) -0.006 -0.065 0.045 iso= -0.008 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 23 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3720 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 4.7159 -0.8506 2.9512 + -0.5578 -0.3534 0.2458 + -4.7862 0.3986 -2.2108 +Paramagnetic contribution to J (Hz): + -3.7710 0.8369 -3.0801 + 0.5867 -0.1254 -0.2435 + 4.5067 -0.4266 1.8126 +Fermi-contact contribution to J (Hz): + 6.0329 0.0000 0.0000 + 0.0000 6.0329 0.0000 + 0.0000 0.0000 6.0329 +Spin-dipolar contribution to J (Hz): + 0.2447 0.0403 -0.0327 + -0.0053 0.0116 -0.0762 + 0.0248 0.0811 0.2171 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5141 -0.2355 -0.1541 + -0.2355 -0.1834 0.0606 + -0.1541 0.0606 -0.3310 + +Total spin-spin coupling tensor J (Hz): + 7.7366 -0.2089 -0.3157 + -0.2119 5.3823 -0.0132 + -0.4088 0.1138 5.5208 + + Diagonalized JT*J matrix: + + J[22,23](DSO) -0.568 -2.202 4.922 iso= 0.717 + J[22,23](PSO) 0.107 1.770 -3.960 iso= -0.695 + J[22,23](FC) 6.033 6.033 6.033 iso= 6.033 + J[22,23](SD) 0.020 0.213 0.240 iso= 0.158 + J[22,23](SD/FC) -0.231 -0.347 0.578 iso= -0.000 + --------------- --------------- --------------- --------------- + J[22,23](Total) 5.361 5.466 7.813 iso= 6.213 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5984 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.3207 0.2691 3.2020 + 5.2980 -0.7046 3.6540 + 0.4278 0.1960 -1.4911 +Paramagnetic contribution to J (Hz): + -0.9042 0.2040 -2.9077 + -4.7989 0.5540 -3.5090 + -0.2198 -0.0643 1.1822 +Fermi-contact contribution to J (Hz): + 1.2822 0.0000 0.0000 + 0.0000 1.2822 0.0000 + 0.0000 0.0000 1.2822 +Spin-dipolar contribution to J (Hz): + 0.0848 0.0139 0.0101 + 0.0534 0.0473 0.0139 + 0.0518 -0.0978 -0.0183 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2766 0.0751 0.1433 + 0.0751 0.0885 0.2777 + 0.1433 0.2777 0.1877 + +Total spin-spin coupling tensor J (Hz): + 1.5068 0.5622 0.4478 + 0.6277 1.2674 0.4366 + 0.4032 0.3117 1.1427 + + Diagonalized JT*J matrix: + + J[22,24](DSO) -2.812 -2.443 4.380 iso= -0.292 + J[22,24](PSO) 2.398 2.123 -3.689 iso= 0.277 + J[22,24](FC) 1.282 1.282 1.282 iso= 1.282 + J[22,24](SD) 0.043 -0.005 0.075 iso= 0.038 + J[22,24](SD/FC) -0.135 -0.093 0.227 iso= -0.000 + --------------- --------------- --------------- --------------- + J[22,24](Total) 0.777 0.864 2.276 iso= 1.306 + + + +----------------------------------------------------------- + NUCLEUS A = H 22 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3634 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3395 -0.5754 2.6058 + 0.6031 -2.8600 0.4985 + 0.7114 -0.0255 -2.1206 +Paramagnetic contribution to J (Hz): + -0.1596 0.5583 -2.4811 + -0.5859 2.7654 -0.4761 + -0.6187 0.0305 2.0637 +Fermi-contact contribution to J (Hz): + 1.0297 0.0000 0.0000 + 0.0000 1.0297 0.0000 + 0.0000 0.0000 1.0297 +Spin-dipolar contribution to J (Hz): + -0.0126 -0.0147 0.0113 + 0.0131 0.0034 0.0235 + -0.0264 -0.0051 0.0058 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2820 -0.0711 -0.1444 + -0.0711 0.2068 0.0854 + -0.1444 0.0854 0.0751 + +Total spin-spin coupling tensor J (Hz): + 0.9151 -0.1029 -0.0084 + -0.0408 1.1452 0.1313 + -0.0781 0.0853 1.0536 + + Diagonalized JT*J matrix: + + J[22,25](DSO) 0.576 -2.525 -2.692 iso= -1.547 + J[22,25](PSO) -0.385 2.446 2.608 iso= 1.556 + J[22,25](FC) 1.030 1.030 1.030 iso= 1.030 + J[22,25](SD) -0.013 -0.004 0.013 iso= -0.001 + J[22,25](SD/FC) -0.314 0.034 0.280 iso= -0.000 + --------------- --------------- --------------- --------------- + J[22,25](Total) 0.893 0.982 1.239 iso= 1.038 + + + +----------------------------------------------------------- + NUCLEUS A = H 23 NUCLEUS B = H 24 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7658 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.2303 -0.2726 0.0460 + -3.6630 2.0338 13.1424 + -0.8482 2.6139 -1.4469 +Paramagnetic contribution to J (Hz): + 3.9919 0.0783 -0.5354 + 3.2598 -0.5629 -11.1762 + 0.3063 -1.3127 2.0897 +Fermi-contact contribution to J (Hz): + -19.2999 0.0000 0.0000 + 0.0000 -19.2999 0.0000 + 0.0000 0.0000 -19.2999 +Spin-dipolar contribution to J (Hz): + -0.1772 0.2309 -0.3031 + -0.0256 0.7650 0.3499 + -0.3362 -0.4795 0.7097 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 3.5436 -0.5897 1.7603 + -0.5897 -1.8753 0.5006 + 1.7603 0.5006 -1.6676 + +Total spin-spin coupling tensor J (Hz): + -17.1720 -0.5532 0.9678 + -1.0185 -18.9394 2.8168 + 0.8822 1.3223 -19.6150 + + Diagonalized JT*J matrix: + + J[23,24](DSO) -4.941 8.368 -8.071 iso= -1.548 + J[23,24](PSO) 3.635 -5.625 7.509 iso= 1.840 + J[23,24](FC) -19.300 -19.300 -19.300 iso= -19.300 + J[23,24](SD) -0.269 0.680 0.887 iso= 0.433 + J[23,24](SD/FC) 4.028 -1.305 -2.722 iso= 0.000 + --------------- --------------- --------------- --------------- + J[23,24](Total) -16.847 -17.182 -21.698 iso= -18.575 + + + +----------------------------------------------------------- + NUCLEUS A = H 23 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6651 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9974 0.0434 6.5554 + 0.5293 -2.2209 1.3987 + 0.2743 0.4584 0.9658 +Paramagnetic contribution to J (Hz): + 1.1124 -0.0553 -5.9831 + -0.4722 1.8695 -1.4183 + 0.2874 -0.4627 -0.6829 +Fermi-contact contribution to J (Hz): + 2.1814 0.0000 0.0000 + 0.0000 2.1814 0.0000 + 0.0000 0.0000 2.1814 +Spin-dipolar contribution to J (Hz): + 0.0739 -0.0057 0.0995 + -0.0147 -0.0502 0.0242 + -0.0951 -0.1009 0.0836 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2950 0.4169 -0.0361 + 0.4169 0.0329 0.5972 + -0.0361 0.5972 -0.3282 + +Total spin-spin coupling tensor J (Hz): + 2.6654 0.3993 0.6357 + 0.4593 1.8127 0.6018 + 0.4306 0.4919 2.2197 + + Diagonalized JT*J matrix: + + J[23,25](DSO) -2.021 -3.085 2.854 iso= -0.751 + J[23,25](PSO) 1.885 2.697 -2.283 iso= 0.766 + J[23,25](FC) 2.181 2.181 2.181 iso= 2.181 + J[23,25](SD) 0.023 0.048 0.036 iso= 0.036 + J[23,25](SD/FC) -0.637 0.110 0.527 iso= -0.000 + --------------- --------------- --------------- --------------- + J[23,25](Total) 1.431 1.951 3.316 iso= 2.233 + + + +----------------------------------------------------------- + NUCLEUS A = H 24 NUCLEUS B = H 25 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5029 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.2873 -6.4077 2.1269 + 0.1293 -0.8851 0.3713 + 0.5386 -1.9209 -0.6279 +Paramagnetic contribution to J (Hz): + -0.9066 5.9179 -1.6922 + -0.6034 0.7958 -0.6291 + -0.1506 1.6130 0.4280 +Fermi-contact contribution to J (Hz): + 5.5017 0.0000 0.0000 + 0.0000 5.5017 0.0000 + 0.0000 0.0000 5.5017 +Spin-dipolar contribution to J (Hz): + 0.1666 -0.0833 0.0673 + 0.1107 0.2119 -0.0841 + 0.0872 -0.0264 0.0571 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.5602 -0.1503 -0.1827 + -0.1503 -0.3574 0.2482 + -0.1827 0.2482 -0.2027 + +Total spin-spin coupling tensor J (Hz): + 6.6091 -0.7235 0.3194 + -0.5137 5.2669 -0.0937 + 0.2925 -0.0861 5.1561 + + Diagonalized JT*J matrix: + + J[24,25](DSO) -2.606 -1.183 3.563 iso= -0.075 + J[24,25](PSO) 2.296 0.792 -2.771 iso= 0.106 + J[24,25](FC) 5.502 5.502 5.502 iso= 5.502 + J[24,25](SD) 0.209 0.034 0.193 iso= 0.145 + J[24,25](SD/FC) -0.384 -0.037 0.422 iso= 0.000 + --------------- --------------- --------------- --------------- + J[24,25](Total) 5.017 5.107 6.908 iso= 5.677 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 2.218 5.677 -0.592 0.000 0.301 + 11 H 2.218 0.000 -18.841 12.260 -0.154 -0.304 + 12 H 5.677 -18.841 0.000 6.300 -0.324 -0.287 + 13 H -0.592 12.260 6.300 0.000 10.822 0.875 + 14 H 0.000 -0.154 -0.324 10.822 0.000 -13.647 + 15 H 0.301 -0.304 -0.287 0.875 -13.647 0.000 + 16 H 0.000 0.073 -0.007 -0.045 0.677 7.979 + 17 H 0.000 -0.061 0.042 -0.369 8.228 13.065 + 18 H 0.000 -0.025 0.000 -0.092 1.843 -0.529 + 19 H -0.022 -0.289 -0.006 -0.113 -0.320 -0.196 + 20 H -0.018 0.019 0.011 -0.536 0.004 0.024 + 21 H 0.000 -0.058 0.000 1.433 0.114 0.000 + 22 H 0.000 -0.622 1.127 3.732 -0.189 -0.269 + 23 H -3.293 6.517 3.839 -0.160 -0.015 0.000 + 24 H -1.542 3.397 0.838 0.143 0.000 0.000 + 25 H 10.357 -3.239 -1.753 0.054 0.000 0.000 + 16 H 17 H 18 H 19 H 20 H 21 H + 10 H 0.000 0.000 0.000 -0.022 -0.018 0.000 + 11 H 0.073 -0.061 -0.025 -0.289 0.019 -0.058 + 12 H -0.007 0.042 0.000 -0.006 0.011 0.000 + 13 H -0.045 -0.369 -0.092 -0.113 -0.536 1.433 + 14 H 0.677 8.228 1.843 -0.320 0.004 0.114 + 15 H 7.979 13.065 -0.529 -0.196 0.024 0.000 + 16 H 0.000 -13.302 3.607 3.289 0.909 -0.485 + 17 H -13.302 0.000 3.532 16.175 -0.488 -0.178 + 18 H 3.607 3.532 0.000 -13.539 0.812 11.472 + 19 H 3.289 16.175 -13.539 0.000 11.389 9.887 + 20 H 0.909 -0.488 0.812 11.389 0.000 -13.483 + 21 H -0.485 -0.178 11.472 9.887 -13.483 0.000 + 22 H 0.009 0.046 -0.393 -0.281 12.807 8.214 + 23 H 0.000 0.039 0.000 0.000 -0.063 -0.307 + 24 H 0.000 -0.015 0.024 0.023 -0.160 -0.198 + 25 H 0.000 0.000 0.000 0.000 0.176 -0.008 + 22 H 23 H 24 H 25 H + 10 H 0.000 -3.293 -1.542 10.357 + 11 H -0.622 6.517 3.397 -3.239 + 12 H 1.127 3.839 0.838 -1.753 + 13 H 3.732 -0.160 0.143 0.054 + 14 H -0.189 -0.015 0.000 0.000 + 15 H -0.269 0.000 0.000 0.000 + 16 H 0.009 0.000 0.000 0.000 + 17 H 0.046 0.039 -0.015 0.000 + 18 H -0.393 0.000 0.024 0.000 + 19 H -0.281 0.000 0.023 0.000 + 20 H 12.807 -0.063 -0.160 0.176 + 21 H 8.214 -0.307 -0.198 -0.008 + 22 H 0.000 6.213 1.306 1.038 + 23 H 6.213 0.000 -18.575 2.233 + 24 H 1.306 -18.575 0.000 5.677 + 25 H 1.038 2.233 5.677 0.000 + +NMR spin-spin coupling calculation done in 16.6 sec + +Maximum memory used throughout the entire PROP-calculation: 254.5 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +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 ... 546.361 sec (= 9.106 min) +Startup calculation ... 13.976 sec (= 0.233 min) 2.6 % +SCF iterations ... 142.641 sec (= 2.377 min) 26.1 % +Property integrals ... 19.793 sec (= 0.330 min) 3.6 % +SCF Response ... 351.980 sec (= 5.866 min) 64.4 % +Property calculations ... 17.971 sec (= 0.300 min) 3.3 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 9 minutes 7 seconds 311 msec