diff --git a/Butadien/p_{0,15}/orca_nmr.out b/Butadien/p_{0,15}/orca_nmr.out new file mode 100644 index 0000000..0946d24 --- /dev/null +++ b/Butadien/p_{0,15}/orca_nmr.out @@ -0,0 +1,2992 @@ + + ***************** + * 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 14:05:06 2026 + * Host name: algochem-pc1 + * Process ID: 67026 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,15} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + + +Information: The global flag for NMR shieldings has been found + ==>> will calculate the shieldings for all atoms in the system + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcSseg-3 + F. Jensen, J. Chem. Theory Comput. 11, 132 (2015). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + +NOTE: Magnetic properties with GIAOs requested for meta-GGA functional + => Setting %eprnmr tau = Dobson + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_nmr.inp +| 1> !TPSS pcSseg-3 autoaux tightscf NMR +| 2> +| 3> %PAL NPROCS 10 END +| 4> +| 5> *xyzfile 0 1 orca_opt.xyz +| 6> +| 7> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.901723 -0.577587 1.163963 + C 2.581532 -0.685076 1.392770 + C 1.555826 0.375391 1.109897 + C 0.487296 -0.067131 0.095087 + C -0.584529 0.998861 -0.151553 + C -1.631843 0.627483 -1.221273 + C -2.473643 -0.569908 -0.875073 + C -3.796317 -0.541191 -0.635180 + H 4.338125 0.345735 0.745944 + H 4.596894 -1.401705 1.388469 + H 2.189316 -1.632827 1.809264 + H 2.057738 1.299499 0.748743 + H 1.042604 0.651343 2.060422 + H 0.985256 -0.327883 -0.865491 + H 0.013638 -1.006732 0.455738 + H -0.087478 1.945219 -0.459835 + H -1.107645 1.224866 0.804190 + H -1.098923 0.433661 -2.180877 + H -2.294414 1.500462 -1.401146 + H -1.947140 -1.540026 -0.806851 + H -4.369717 0.400011 -0.694363 + H -4.358299 -1.452469 -0.376747 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.373188 -1.091481 2.199571 + 1 C 6.0000 0 12.011 4.878388 -1.294606 2.631954 + 2 C 6.0000 0 12.011 2.940085 0.709386 2.097401 + 3 C 6.0000 0 12.011 0.920856 -0.126859 0.179688 + 4 C 6.0000 0 12.011 -1.104600 1.887574 -0.286394 + 5 C 6.0000 0 12.011 -3.083736 1.185771 -2.307872 + 6 C 6.0000 0 12.011 -4.674508 -1.076970 -1.653648 + 7 C 6.0000 0 12.011 -7.173999 -1.022703 -1.200316 + 8 H 1.0000 0 1.008 8.197868 0.653344 1.409630 + 9 H 1.0000 0 1.008 8.686871 -2.648839 2.623826 + 10 H 1.0000 0 1.008 4.137208 -3.085596 3.419013 + 11 H 1.0000 0 1.008 3.888561 2.455697 1.414919 + 12 H 1.0000 0 1.008 1.970236 1.230860 3.893633 + 13 H 1.0000 0 1.008 1.861864 -0.619609 -1.635541 + 14 H 1.0000 0 1.008 0.025772 -1.902448 0.861220 + 15 H 1.0000 0 1.008 -0.165309 3.675931 -0.868962 + 16 H 1.0000 0 1.008 -2.093146 2.314661 1.519699 + 17 H 1.0000 0 1.008 -2.076664 0.819501 -4.121260 + 18 H 1.0000 0 1.008 -4.335814 2.835462 -2.647782 + 19 H 1.0000 0 1.008 -3.679561 -2.910227 -1.524727 + 20 H 1.0000 0 1.008 -8.257568 0.755911 -1.312156 + 21 H 1.0000 0 1.008 -8.235992 -2.744769 -0.711949 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344176627103 0.00000000 0.00000000 + C 2 1 0 1.502225079891 125.59863074 0.00000000 + C 3 2 1 1.538642719244 113.28707266 119.05093162 + C 4 3 2 1.531658925574 113.07974413 177.91523923 + C 5 4 3 1.542429613266 114.78775330 176.74296297 + C 6 5 4 1.504070107037 114.33510256 63.25651813 + C 7 6 5 1.344559343359 125.07412608 113.91403056 + H 1 2 3 1.103499028386 121.31922259 0.84413478 + H 1 2 3 1.101288400557 121.69713039 180.54260301 + H 2 1 3 1.107037759380 118.71628482 178.90064289 + H 3 2 1 1.111900833314 109.85579268 355.88999473 + H 3 2 1 1.114918877414 109.17717018 239.80804519 + H 4 3 2 1.112953665337 109.02095583 300.23034611 + H 4 3 2 1.112326878200 108.95462704 55.26160197 + H 5 4 3 1.112515596425 108.90496014 55.00255915 + H 5 4 3 1.112732353951 109.39190514 299.59716645 + H 6 5 4 1.114634707382 108.31839754 301.37644815 + H 6 5 4 1.110606573279 109.15641421 185.90784166 + H 7 6 5 1.105888142724 116.49396154 294.53828897 + H 8 7 6 1.103698959088 121.31318004 0.90509879 + H 8 7 6 1.101380486979 121.74503680 180.56443356 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540125700843 0.00000000 0.00000000 + C 2 1 0 2.838793992502 125.59863074 0.00000000 + C 3 2 1 2.907613357324 113.28707266 119.05093162 + C 4 3 2 2.894415899910 113.07974413 177.91523923 + C 5 4 3 2.914769549923 114.78775330 176.74296297 + C 6 5 4 2.842280588517 114.33510256 63.25651813 + C 7 6 5 2.540848929754 125.07412608 113.91403056 + H 1 2 3 2.085310952698 121.31922259 0.84413478 + H 1 2 3 2.081133471517 121.69713039 180.54260301 + H 2 1 3 2.091998185138 118.71628482 178.90064289 + H 3 2 1 2.101188063042 109.85579268 355.88999473 + H 3 2 1 2.106891339850 109.17717018 239.80804519 + H 4 3 2 2.103177627232 109.02095583 300.23034611 + H 4 3 2 2.101993171197 108.95462704 55.26160197 + H 5 4 3 2.102349796959 108.90496014 55.00255915 + H 5 4 3 2.102759409321 109.39190514 299.59716645 + H 6 5 4 2.106354336315 108.31839754 301.37644815 + H 6 5 4 2.098742266030 109.15641421 185.90784166 + H 7 6 5 2.089825724499 116.49396154 294.53828897 + H 8 7 6 2.085688766971 121.31318004 0.90509879 + H 8 7 6 2.081307489634 121.74503680 180.56443356 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1} + Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111} + Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H 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 ... 22 +Number of basis functions ... 1038 +Number of shells ... 314 +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 ... 4526 + # of shells in Aux-J ... 1078 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 4526 + # of shells in Aux-JK ... 1078 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 4526 + # of shells in Aux-C ... 1078 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 314 + => 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 ... 49455 +Shell pairs after pre-screening ... 37507 +Total number of primitive shell pairs ... 122825 +Primitive shell pairs kept ... 68295 + la=0 lb=0: 4089 shell pairs + la=1 lb=0: 9389 shell pairs + la=1 lb=1: 5174 shell pairs + la=2 lb=0: 4684 shell pairs + la=2 lb=1: 5096 shell pairs + la=2 lb=2: 1281 shell pairs + la=3 lb=0: 2250 shell pairs + la=3 lb=1: 2326 shell pairs + la=3 lb=2: 1156 shell pairs + la=3 lb=3: 274 shell pairs + la=4 lb=0: 617 shell pairs + la=4 lb=1: 673 shell pairs + la=4 lb=2: 325 shell pairs + la=4 lb=3: 148 shell pairs + la=4 lb=4: 25 shell pairs + +Checking whether 4 symmetric matrices of dimension 1038 fit in memory +:Max Core in MB = 4096.00 + MB in use = 54.78 + MB left = 4041.22 + MB needed = 16.46 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.7 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.9 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.425117454669 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.426e-05 +Time for diagonalization ... 0.129 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.084 sec +Total time needed ... 0.220 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 ... 97776 +Total number of batches ... 1540 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4444 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 4.2 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 97.7 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 .... 4526 + + +General Settings: + Integral files IntName .... orca_nmr + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 62 + Basis Dimension Dim .... 1038 + Nuclear Repulsion ENuc .... 341.4251174547 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.3 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 62.004215016 + EX = -44.942036547 + EC = -1.988833255 + EX+EC = -46.930869802 +Transforming the Hamiltonian ... done ( 0.1 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 1.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** +Finished Guess after 1.7 sec +Maximum memory used throughout the entire GUESS-calculation: 92.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -313.1746782919490784 0.00e+00 9.74e-04 2.09e-02 1.72e-01 0.700 5.2 + 2 -313.2957432410346996 -1.21e-01 7.12e-04 1.19e-02 8.62e-02 0.700 5.6 + ***Turning on AO-DIIS*** + 3 -313.3417028682283103 -4.60e-02 3.92e-04 1.01e-02 2.89e-02 0.700 4.8 + 4 -313.3676785236618230 -2.60e-02 8.67e-04 2.94e-02 1.46e-02 0.000 4.6 + 5 -313.4252281695785882 -5.75e-02 1.07e-04 2.06e-03 6.92e-03 0.000 4.8 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -313.4257318998197093 -5.04e-04 4.77e-05 1.10e-03 1.61e-03 5.7 + *** Restarting incremental Fock matrix formation *** + 7 -313.4257684044297889 -3.65e-05 5.18e-05 1.11e-03 3.71e-04 6.3 + 8 -313.4257558474662915 1.26e-05 1.52e-05 5.65e-04 1.06e-03 4.4 + 9 -313.4257750878346656 -1.92e-05 1.03e-05 2.34e-04 9.38e-05 5.9 + 10 -313.4257747634384828 3.24e-07 3.79e-06 9.63e-05 7.03e-05 4.6 + 11 -313.4257756095001355 -8.46e-07 1.47e-06 2.84e-05 8.60e-06 5.5 + 12 -313.4257756619243196 -5.24e-08 6.94e-07 2.16e-05 8.53e-06 4.2 + 13 -313.4257755341764664 1.28e-07 9.29e-07 3.31e-05 2.73e-06 3.7 + 14 -313.4257756898428511 -1.56e-07 7.86e-07 3.42e-05 4.21e-06 3.7 + 15 -313.4257755311498954 1.59e-07 1.07e-06 3.68e-05 2.39e-06 3.5 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -313.42577546386252 Eh -8528.74894 eV + +Components: +Nuclear Repulsion : 341.42511745466874 Eh 9290.64977 eV +Electronic Energy : -654.85089291853126 Eh -17819.39872 eV +One Electron Energy: -1096.35981080172223 Eh -29833.46716 eV +Two Electron Energy: 441.50891788319097 Eh 12014.06844 eV + +Virial components: +Potential Energy : -624.97693021498264 Eh -17006.48686 eV +Kinetic Energy : 311.55115475112012 Eh 8477.73792 eV +Virial Ratio : 2.00601705589645 + +DFT components: +N(Alpha) : 30.999996362402 electrons +N(Beta) : 30.999996362402 electrons +N(Total) : 61.999992724804 electrons +E(X) : -46.646903243586 Eh +E(C) : -1.990754915577 Eh +E(XC) : -48.637658159163 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.5869e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.6776e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.0725e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.6132e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3874e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.4809e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.995551 -271.9928 + 1 2.0000 -9.994911 -271.9754 + 2 2.0000 -9.993810 -271.9454 + 3 2.0000 -9.993772 -271.9444 + 4 2.0000 -9.992686 -271.9148 + 5 2.0000 -9.991675 -271.8873 + 6 2.0000 -9.984928 -271.7037 + 7 2.0000 -9.984031 -271.6793 + 8 2.0000 -0.758347 -20.6357 + 9 2.0000 -0.733694 -19.9648 + 10 2.0000 -0.694867 -18.9083 + 11 2.0000 -0.649865 -17.6837 + 12 2.0000 -0.590288 -16.0626 + 13 2.0000 -0.544141 -14.8068 + 14 2.0000 -0.506796 -13.7906 + 15 2.0000 -0.499692 -13.5973 + 16 2.0000 -0.439360 -11.9556 + 17 2.0000 -0.421190 -11.4612 + 18 2.0000 -0.413664 -11.2564 + 19 2.0000 -0.395020 -10.7490 + 20 2.0000 -0.371715 -10.1149 + 21 2.0000 -0.366958 -9.9854 + 22 2.0000 -0.358676 -9.7601 + 23 2.0000 -0.331741 -9.0271 + 24 2.0000 -0.320035 -8.7086 + 25 2.0000 -0.310384 -8.4460 + 26 2.0000 -0.304924 -8.2974 + 27 2.0000 -0.289744 -7.8843 + 28 2.0000 -0.286539 -7.7971 + 29 2.0000 -0.231732 -6.3058 + 30 2.0000 -0.227824 -6.1994 + 31 0.0000 -0.027186 -0.7398 + 32 0.0000 -0.024088 -0.6555 + 33 0.0000 0.001296 0.0353 + 34 0.0000 0.003813 0.1037 + 35 0.0000 0.010554 0.2872 + 36 0.0000 0.011959 0.3254 + 37 0.0000 0.024926 0.6783 + 38 0.0000 0.027297 0.7428 + 39 0.0000 0.047204 1.2845 + 40 0.0000 0.048351 1.3157 + 41 0.0000 0.050513 1.3745 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.239515 + 1 C : -0.123720 + 2 C : -0.220209 + 3 C : -0.205485 + 4 C : -0.166387 + 5 C : -0.208981 + 6 C : -0.122023 + 7 C : -0.245005 + 8 H : 0.097760 + 9 H : 0.113369 + 10 H : 0.090278 + 11 H : 0.097777 + 12 H : 0.127502 + 13 H : 0.128673 + 14 H : 0.121751 + 15 H : 0.119559 + 16 H : 0.122322 + 17 H : 0.110772 + 18 H : 0.097555 + 19 H : 0.094735 + 20 H : 0.098301 + 21 H : 0.110971 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.237529 s : 3.237529 + pz : 0.986064 p : 2.935552 + px : 0.925960 + py : 1.023527 + dz2 : 0.005140 d : 0.060367 + dxz : 0.013501 + dyz : 0.003884 + dx2y2 : 0.010966 + dxy : 0.026877 + f0 : 0.000871 f : 0.005595 + f+1 : 0.000856 + f-1 : 0.000259 + f+2 : 0.000986 + f-2 : 0.000293 + f+3 : 0.001096 + f-3 : 0.001234 + g0 : 0.000025 g : 0.000472 + g+1 : 0.000055 + g-1 : 0.000009 + g+2 : 0.000048 + g-2 : 0.000011 + g+3 : 0.000089 + g-3 : 0.000017 + g+4 : 0.000113 + g-4 : 0.000105 + + 1 C s : 3.231948 s : 3.231948 + pz : 0.947110 p : 2.801599 + px : 0.881201 + py : 0.973287 + dz2 : 0.004507 d : 0.081395 + dxz : 0.024373 + dyz : 0.009138 + dx2y2 : 0.024427 + dxy : 0.018950 + f0 : 0.001126 f : 0.008200 + f+1 : 0.000903 + f-1 : 0.000361 + f+2 : 0.001076 + f-2 : 0.000846 + f+3 : 0.001737 + f-3 : 0.002152 + g0 : 0.000033 g : 0.000579 + g+1 : 0.000063 + g-1 : 0.000019 + g+2 : 0.000047 + g-2 : 0.000022 + g+3 : 0.000100 + g-3 : 0.000036 + g+4 : 0.000122 + g-4 : 0.000137 + + 2 C s : 3.317742 s : 3.317742 + pz : 0.958274 p : 2.798419 + px : 0.885976 + py : 0.954169 + dz2 : 0.021115 d : 0.096544 + dxz : 0.024182 + dyz : 0.014906 + dx2y2 : 0.016418 + dxy : 0.019923 + f0 : 0.000954 f : 0.007046 + f+1 : 0.001095 + f-1 : 0.000659 + f+2 : 0.001003 + f-2 : 0.001114 + f+3 : 0.001169 + f-3 : 0.001052 + g0 : 0.000024 g : 0.000458 + g+1 : 0.000078 + g-1 : 0.000027 + g+2 : 0.000028 + g-2 : 0.000082 + g+3 : 0.000064 + g-3 : 0.000048 + g+4 : 0.000047 + g-4 : 0.000060 + + 3 C s : 3.269256 s : 3.269256 + pz : 0.986523 p : 2.819710 + px : 0.864845 + py : 0.968342 + dz2 : 0.024071 d : 0.108972 + dxz : 0.025227 + dyz : 0.017021 + dx2y2 : 0.022324 + dxy : 0.020329 + f0 : 0.001007 f : 0.007106 + f+1 : 0.001036 + f-1 : 0.000648 + f+2 : 0.001002 + f-2 : 0.001136 + f+3 : 0.001156 + f-3 : 0.001121 + g0 : 0.000024 g : 0.000440 + g+1 : 0.000078 + g-1 : 0.000028 + g+2 : 0.000028 + g-2 : 0.000073 + g+3 : 0.000060 + g-3 : 0.000044 + g+4 : 0.000043 + g-4 : 0.000061 + + 4 C s : 3.271611 s : 3.271611 + pz : 0.959055 p : 2.782721 + px : 0.871916 + py : 0.951750 + dz2 : 0.022897 d : 0.104444 + dxz : 0.024961 + dyz : 0.014672 + dx2y2 : 0.020397 + dxy : 0.021517 + f0 : 0.001068 f : 0.007170 + f+1 : 0.001071 + f-1 : 0.000660 + f+2 : 0.000966 + f-2 : 0.001153 + f+3 : 0.001163 + f-3 : 0.001090 + g0 : 0.000026 g : 0.000440 + g+1 : 0.000083 + g-1 : 0.000024 + g+2 : 0.000032 + g-2 : 0.000073 + g+3 : 0.000054 + g-3 : 0.000041 + g+4 : 0.000044 + g-4 : 0.000063 + + 5 C s : 3.290137 s : 3.290137 + pz : 0.964348 p : 2.816438 + px : 0.931506 + py : 0.920584 + dz2 : 0.022782 d : 0.095063 + dxz : 0.020482 + dyz : 0.012084 + dx2y2 : 0.011671 + dxy : 0.028044 + f0 : 0.000904 f : 0.006891 + f+1 : 0.001040 + f-1 : 0.000928 + f+2 : 0.000860 + f-2 : 0.001040 + f+3 : 0.000962 + f-3 : 0.001156 + g0 : 0.000036 g : 0.000452 + g+1 : 0.000082 + g-1 : 0.000018 + g+2 : 0.000032 + g-2 : 0.000078 + g+3 : 0.000061 + g-3 : 0.000038 + g+4 : 0.000058 + g-4 : 0.000051 + + 6 C s : 3.218455 s : 3.218455 + pz : 0.936124 p : 2.811790 + px : 0.899445 + py : 0.976222 + dz2 : 0.006712 d : 0.083184 + dxz : 0.024306 + dyz : 0.006177 + dx2y2 : 0.022501 + dxy : 0.023488 + f0 : 0.000780 f : 0.008019 + f+1 : 0.000961 + f-1 : 0.000772 + f+2 : 0.000983 + f-2 : 0.000663 + f+3 : 0.001424 + f-3 : 0.002436 + g0 : 0.000035 g : 0.000575 + g+1 : 0.000055 + g-1 : 0.000012 + g+2 : 0.000059 + g-2 : 0.000028 + g+3 : 0.000090 + g-3 : 0.000018 + g+4 : 0.000130 + g-4 : 0.000147 + + 7 C s : 3.239681 s : 3.239681 + pz : 0.977330 p : 2.936850 + px : 0.929920 + py : 1.029601 + dz2 : 0.006643 d : 0.062405 + dxz : 0.013003 + dyz : 0.002132 + dx2y2 : 0.012036 + dxy : 0.028590 + f0 : 0.000660 f : 0.005597 + f+1 : 0.000900 + f-1 : 0.000606 + f+2 : 0.000847 + f-2 : 0.000198 + f+3 : 0.001058 + f-3 : 0.001328 + g0 : 0.000025 g : 0.000472 + g+1 : 0.000050 + g-1 : 0.000006 + g+2 : 0.000055 + g-2 : 0.000015 + g+3 : 0.000079 + g-3 : 0.000009 + g+4 : 0.000110 + g-4 : 0.000124 + + 8 H s : 0.852404 s : 0.852404 + pz : 0.017442 p : 0.045275 + px : 0.011511 + py : 0.016322 + dz2 : 0.000656 d : 0.004476 + dxz : 0.000471 + dyz : 0.001037 + dx2y2 : 0.001168 + dxy : 0.001145 + f0 : 0.000017 f : 0.000085 + f+1 : 0.000001 + f-1 : 0.000003 + f+2 : 0.000013 + f-2 : 0.000020 + f+3 : 0.000031 + f-3 : 0.000001 + + 9 H s : 0.837987 s : 0.837987 + pz : 0.017213 p : 0.044168 + px : 0.013127 + py : 0.013828 + dz2 : 0.000497 d : 0.004391 + dxz : 0.000660 + dyz : 0.000760 + dx2y2 : 0.001340 + dxy : 0.001134 + f0 : 0.000008 f : 0.000085 + f+1 : 0.000008 + f-1 : 0.000012 + f+2 : -0.000000 + f-2 : 0.000013 + f+3 : 0.000035 + f-3 : 0.000009 + + 10 H s : 0.860567 s : 0.860567 + pz : 0.017219 p : 0.044145 + px : 0.009996 + py : 0.016931 + dz2 : 0.000676 d : 0.004930 + dxz : 0.000458 + dyz : 0.001218 + dx2y2 : 0.001397 + dxy : 0.001181 + f0 : 0.000016 f : 0.000080 + f+1 : 0.000001 + f-1 : 0.000002 + f+2 : 0.000016 + f-2 : 0.000015 + f+3 : 0.000027 + f-3 : 0.000002 + + 11 H s : 0.850834 s : 0.850834 + pz : 0.013942 p : 0.045381 + px : 0.014839 + py : 0.016599 + dz2 : 0.000799 d : 0.005923 + dxz : 0.000702 + dyz : 0.001240 + dx2y2 : 0.001631 + dxy : 0.001550 + f0 : 0.000013 f : 0.000085 + f+1 : 0.000002 + f-1 : 0.000005 + f+2 : 0.000007 + f-2 : 0.000019 + f+3 : 0.000037 + f-3 : 0.000001 + + 12 H s : 0.825439 s : 0.825439 + pz : 0.013656 p : 0.041498 + px : 0.013233 + py : 0.014608 + dz2 : 0.001695 d : 0.005477 + dxz : 0.001286 + dyz : 0.001355 + dx2y2 : 0.000352 + dxy : 0.000789 + f0 : 0.000006 f : 0.000085 + f+1 : 0.000044 + f-1 : 0.000014 + f+2 : 0.000004 + f-2 : 0.000015 + f+3 : -0.000000 + f-3 : 0.000001 + + 13 H s : 0.819248 s : 0.819248 + pz : 0.016486 p : 0.046429 + px : 0.015152 + py : 0.014791 + dz2 : 0.001634 d : 0.005567 + dxz : 0.001487 + dyz : 0.001376 + dx2y2 : 0.000325 + dxy : 0.000744 + f0 : 0.000007 f : 0.000084 + f+1 : 0.000045 + f-1 : 0.000014 + f+2 : 0.000004 + f-2 : 0.000013 + f+3 : -0.000000 + f-3 : 0.000001 + + 14 H s : 0.826911 s : 0.826911 + pz : 0.014329 p : 0.045642 + px : 0.016232 + py : 0.015082 + dz2 : 0.000782 d : 0.005610 + dxz : 0.000690 + dyz : 0.001186 + dx2y2 : 0.001459 + dxy : 0.001493 + f0 : 0.000013 f : 0.000085 + f+1 : 0.000002 + f-1 : 0.000005 + f+2 : 0.000009 + f-2 : 0.000018 + f+3 : 0.000036 + f-3 : 0.000002 + + 15 H s : 0.833108 s : 0.833108 + pz : 0.013860 p : 0.041649 + px : 0.012814 + py : 0.014976 + dz2 : 0.000726 d : 0.005598 + dxz : 0.000656 + dyz : 0.001155 + dx2y2 : 0.001559 + dxy : 0.001502 + f0 : 0.000011 f : 0.000085 + f+1 : 0.000003 + f-1 : 0.000009 + f+2 : 0.000006 + f-2 : 0.000015 + f+3 : 0.000040 + f-3 : 0.000002 + + 16 H s : 0.828534 s : 0.828534 + pz : 0.013454 p : 0.043545 + px : 0.014314 + py : 0.015777 + dz2 : 0.001633 d : 0.005516 + dxz : 0.001447 + dyz : 0.001328 + dx2y2 : 0.000343 + dxy : 0.000764 + f0 : 0.000007 f : 0.000084 + f+1 : 0.000048 + f-1 : 0.000010 + f+2 : 0.000007 + f-2 : 0.000011 + f+3 : 0.000000 + f-3 : 0.000001 + + 17 H s : 0.840316 s : 0.840316 + pz : 0.015307 p : 0.043291 + px : 0.013649 + py : 0.014334 + dz2 : 0.001865 d : 0.005536 + dxz : 0.001396 + dyz : 0.001245 + dx2y2 : 0.000331 + dxy : 0.000698 + f0 : 0.000010 f : 0.000085 + f+1 : 0.000051 + f-1 : 0.000007 + f+2 : 0.000007 + f-2 : 0.000008 + f+3 : 0.000000 + f-3 : 0.000001 + + 18 H s : 0.852159 s : 0.852159 + pz : 0.014927 p : 0.044176 + px : 0.013491 + py : 0.015758 + dz2 : 0.000535 d : 0.006023 + dxz : 0.000984 + dyz : 0.001155 + dx2y2 : 0.001871 + dxy : 0.001479 + f0 : 0.000005 f : 0.000087 + f+1 : 0.000009 + f-1 : 0.000014 + f+2 : 0.000001 + f-2 : 0.000010 + f+3 : 0.000041 + f-3 : 0.000007 + + 19 H s : 0.855810 s : 0.855810 + pz : 0.016625 p : 0.044374 + px : 0.011415 + py : 0.016334 + dz2 : 0.000576 d : 0.005000 + dxz : 0.000435 + dyz : 0.000940 + dx2y2 : 0.001725 + dxy : 0.001324 + f0 : 0.000001 f : 0.000080 + f+1 : 0.000007 + f-1 : 0.000024 + f+2 : -0.000000 + f-2 : 0.000001 + f+3 : 0.000052 + f-3 : -0.000005 + + 20 H s : 0.851883 s : 0.851883 + pz : 0.016985 p : 0.045247 + px : 0.012462 + py : 0.015800 + dz2 : 0.000488 d : 0.004484 + dxz : 0.000444 + dyz : 0.000865 + dx2y2 : 0.001415 + dxy : 0.001271 + f0 : 0.000001 f : 0.000085 + f+1 : 0.000009 + f-1 : 0.000023 + f+2 : -0.000000 + f-2 : 0.000001 + f+3 : 0.000053 + f-3 : -0.000002 + + 21 H s : 0.840430 s : 0.840430 + pz : 0.017844 p : 0.044117 + px : 0.012256 + py : 0.014016 + dz2 : 0.000562 d : 0.004397 + dxz : 0.000516 + dyz : 0.000875 + dx2y2 : 0.001320 + dxy : 0.001124 + f0 : 0.000010 f : 0.000085 + f+1 : 0.000005 + f-1 : 0.000012 + f+2 : 0.000003 + f-2 : 0.000013 + f+3 : 0.000045 + f-3 : -0.000003 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.219137 + 1 C : 0.062917 + 2 C : 0.086131 + 3 C : 0.100886 + 4 C : 0.108390 + 5 C : 0.087638 + 6 C : 0.060434 + 7 C : 0.221223 + 8 H : -0.097907 + 9 H : -0.099493 + 10 H : -0.076072 + 11 H : -0.049157 + 12 H : -0.048648 + 13 H : -0.048399 + 14 H : -0.053993 + 15 H : -0.050592 + 16 H : -0.049506 + 17 H : -0.049318 + 18 H : -0.049430 + 19 H : -0.078263 + 20 H : -0.096864 + 21 H : -0.099115 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.574795 s : 2.574795 + pz : 0.822820 p : 2.799583 + px : 1.021230 + py : 0.955533 + dz2 : 0.026913 d : 0.366629 + dxz : 0.063019 + dyz : 0.019736 + dx2y2 : 0.088006 + dxy : 0.168955 + f0 : 0.003075 f : 0.037489 + f+1 : 0.004350 + f-1 : 0.001335 + f+2 : 0.005972 + f-2 : 0.002857 + f+3 : 0.009237 + f-3 : 0.010664 + g0 : 0.000164 g : 0.002366 + g+1 : 0.000397 + g-1 : 0.000196 + g+2 : 0.000192 + g-2 : 0.000245 + g+3 : 0.000325 + g-3 : 0.000110 + g+4 : 0.000354 + g-4 : 0.000383 + + 1 C s : 2.567451 s : 2.567451 + pz : 0.799087 p : 2.751206 + px : 1.026870 + py : 0.925249 + dz2 : 0.037988 d : 0.563037 + dxz : 0.118610 + dyz : 0.054104 + dx2y2 : 0.164162 + dxy : 0.188174 + f0 : 0.004438 f : 0.052545 + f+1 : 0.005563 + f-1 : 0.001887 + f+2 : 0.006669 + f-2 : 0.006654 + f+3 : 0.011180 + f-3 : 0.016154 + g0 : 0.000210 g : 0.002844 + g+1 : 0.000461 + g-1 : 0.000242 + g+2 : 0.000181 + g-2 : 0.000256 + g+3 : 0.000352 + g-3 : 0.000201 + g+4 : 0.000339 + g-4 : 0.000600 + + 2 C s : 2.497653 s : 2.497653 + pz : 0.923517 p : 2.768408 + px : 0.919108 + py : 0.925783 + dz2 : 0.114082 d : 0.585562 + dxz : 0.133203 + dyz : 0.086606 + dx2y2 : 0.102825 + dxy : 0.148846 + f0 : 0.007726 f : 0.060433 + f+1 : 0.010085 + f-1 : 0.006200 + f+2 : 0.007809 + f-2 : 0.009028 + f+3 : 0.011158 + f-3 : 0.008427 + g0 : 0.000085 g : 0.001812 + g+1 : 0.000302 + g-1 : 0.000202 + g+2 : 0.000133 + g-2 : 0.000196 + g+3 : 0.000259 + g-3 : 0.000165 + g+4 : 0.000141 + g-4 : 0.000328 + + 3 C s : 2.495369 s : 2.495369 + pz : 0.925342 p : 2.754625 + px : 0.909267 + py : 0.920016 + dz2 : 0.115890 d : 0.588068 + dxz : 0.135697 + dyz : 0.088109 + dx2y2 : 0.107607 + dxy : 0.140766 + f0 : 0.008057 f : 0.059296 + f+1 : 0.009685 + f-1 : 0.006044 + f+2 : 0.007778 + f-2 : 0.009200 + f+3 : 0.010233 + f-3 : 0.008298 + g0 : 0.000064 g : 0.001755 + g+1 : 0.000310 + g-1 : 0.000215 + g+2 : 0.000135 + g-2 : 0.000172 + g+3 : 0.000252 + g-3 : 0.000173 + g+4 : 0.000115 + g-4 : 0.000319 + + 4 C s : 2.496992 s : 2.496992 + pz : 0.922375 p : 2.749065 + px : 0.908720 + py : 0.917970 + dz2 : 0.117788 d : 0.585013 + dxz : 0.141439 + dyz : 0.081462 + dx2y2 : 0.104160 + dxy : 0.140164 + f0 : 0.008090 f : 0.058795 + f+1 : 0.009579 + f-1 : 0.006277 + f+2 : 0.007518 + f-2 : 0.009263 + f+3 : 0.010167 + f-3 : 0.007901 + g0 : 0.000072 g : 0.001745 + g+1 : 0.000323 + g-1 : 0.000191 + g+2 : 0.000148 + g-2 : 0.000170 + g+3 : 0.000219 + g-3 : 0.000192 + g+4 : 0.000108 + g-4 : 0.000323 + + 5 C s : 2.497545 s : 2.497545 + pz : 0.918253 p : 2.772032 + px : 0.926100 + py : 0.927679 + dz2 : 0.126335 d : 0.581117 + dxz : 0.128256 + dyz : 0.075795 + dx2y2 : 0.090738 + dxy : 0.159993 + f0 : 0.007107 f : 0.059871 + f+1 : 0.010814 + f-1 : 0.007489 + f+2 : 0.007585 + f-2 : 0.007649 + f+3 : 0.009944 + f-3 : 0.009284 + g0 : 0.000111 g : 0.001796 + g+1 : 0.000317 + g-1 : 0.000140 + g+2 : 0.000174 + g-2 : 0.000207 + g+3 : 0.000219 + g-3 : 0.000165 + g+4 : 0.000260 + g-4 : 0.000204 + + 6 C s : 2.565506 s : 2.565506 + pz : 0.777950 p : 2.756552 + px : 1.029932 + py : 0.948670 + dz2 : 0.051325 d : 0.562030 + dxz : 0.101068 + dyz : 0.040258 + dx2y2 : 0.158078 + dxy : 0.211301 + f0 : 0.002566 f : 0.052644 + f+1 : 0.004943 + f-1 : 0.004333 + f+2 : 0.007069 + f-2 : 0.004777 + f+3 : 0.010878 + f-3 : 0.018080 + g0 : 0.000261 g : 0.002834 + g+1 : 0.000380 + g-1 : 0.000134 + g+2 : 0.000345 + g-2 : 0.000386 + g+3 : 0.000201 + g-3 : 0.000160 + g+4 : 0.000348 + g-4 : 0.000617 + + 7 C s : 2.574602 s : 2.574602 + pz : 0.805945 p : 2.796623 + px : 1.016616 + py : 0.974062 + dz2 : 0.030790 d : 0.367665 + dxz : 0.051953 + dyz : 0.009403 + dx2y2 : 0.088731 + dxy : 0.186788 + f0 : 0.001777 f : 0.037522 + f+1 : 0.004252 + f-1 : 0.002649 + f+2 : 0.006175 + f-2 : 0.001528 + f+3 : 0.010199 + f-3 : 0.010943 + g0 : 0.000196 g : 0.002365 + g+1 : 0.000366 + g-1 : 0.000119 + g+2 : 0.000312 + g-2 : 0.000320 + g+3 : 0.000193 + g-3 : 0.000091 + g+4 : 0.000246 + g-4 : 0.000521 + + 8 H s : 0.791772 s : 0.791772 + pz : 0.074226 p : 0.242659 + px : 0.062181 + py : 0.106253 + dz2 : 0.008629 d : 0.061857 + dxz : 0.006226 + dyz : 0.014248 + dx2y2 : 0.015891 + dxy : 0.016864 + f0 : 0.000105 f : 0.001619 + f+1 : 0.000087 + f-1 : 0.000295 + f+2 : 0.000205 + f-2 : 0.000265 + f+3 : 0.000286 + f-3 : 0.000376 + + 9 H s : 0.794134 s : 0.794134 + pz : 0.069236 p : 0.242141 + px : 0.076603 + py : 0.096302 + dz2 : 0.006078 d : 0.061590 + dxz : 0.008785 + dyz : 0.010964 + dx2y2 : 0.019777 + dxy : 0.015986 + f0 : 0.000169 f : 0.001628 + f+1 : 0.000121 + f-1 : 0.000145 + f+2 : 0.000068 + f-2 : 0.000321 + f+3 : 0.000356 + f-3 : 0.000449 + + 10 H s : 0.777358 s : 0.777358 + pz : 0.068451 p : 0.234075 + px : 0.059916 + py : 0.105707 + dz2 : 0.008504 d : 0.062982 + dxz : 0.005717 + dyz : 0.014931 + dx2y2 : 0.016739 + dxy : 0.017091 + f0 : 0.000110 f : 0.001657 + f+1 : 0.000069 + f-1 : 0.000298 + f+2 : 0.000239 + f-2 : 0.000249 + f+3 : 0.000296 + f-3 : 0.000395 + + 11 H s : 0.749802 s : 0.749802 + pz : 0.065420 p : 0.232019 + px : 0.066957 + py : 0.099642 + dz2 : 0.008930 d : 0.065643 + dxz : 0.007402 + dyz : 0.014491 + dx2y2 : 0.017866 + dxy : 0.016954 + f0 : 0.000124 f : 0.001692 + f+1 : 0.000111 + f-1 : 0.000281 + f+2 : 0.000180 + f-2 : 0.000269 + f+3 : 0.000306 + f-3 : 0.000421 + + 12 H s : 0.746340 s : 0.746340 + pz : 0.099929 p : 0.235139 + px : 0.071855 + py : 0.063355 + dz2 : 0.020080 d : 0.065498 + dxz : 0.016741 + dyz : 0.016478 + dx2y2 : 0.004611 + dxy : 0.007589 + f0 : 0.000418 f : 0.001671 + f+1 : 0.000343 + f-1 : 0.000303 + f+2 : 0.000222 + f-2 : 0.000304 + f+3 : 0.000031 + f-3 : 0.000050 + + 13 H s : 0.748381 s : 0.748381 + pz : 0.102280 p : 0.232657 + px : 0.067051 + py : 0.063326 + dz2 : 0.019966 d : 0.065676 + dxz : 0.017419 + dyz : 0.017084 + dx2y2 : 0.004142 + dxy : 0.007064 + f0 : 0.000430 f : 0.001686 + f+1 : 0.000354 + f-1 : 0.000319 + f+2 : 0.000210 + f-2 : 0.000303 + f+3 : 0.000026 + f-3 : 0.000044 + + 14 H s : 0.749311 s : 0.749311 + pz : 0.067090 p : 0.237408 + px : 0.069682 + py : 0.100637 + dz2 : 0.009084 d : 0.065587 + dxz : 0.006996 + dyz : 0.014885 + dx2y2 : 0.017254 + dxy : 0.017367 + f0 : 0.000123 f : 0.001687 + f+1 : 0.000104 + f-1 : 0.000293 + f+2 : 0.000184 + f-2 : 0.000261 + f+3 : 0.000310 + f-3 : 0.000412 + + 15 H s : 0.750260 s : 0.750260 + pz : 0.063721 p : 0.233040 + px : 0.068902 + py : 0.100418 + dz2 : 0.008208 d : 0.065605 + dxz : 0.007083 + dyz : 0.014726 + dx2y2 : 0.018220 + dxy : 0.017368 + f0 : 0.000137 f : 0.001687 + f+1 : 0.000100 + f-1 : 0.000266 + f+2 : 0.000154 + f-2 : 0.000268 + f+3 : 0.000319 + f-3 : 0.000444 + + 16 H s : 0.749242 s : 0.749242 + pz : 0.102608 p : 0.232987 + px : 0.068440 + py : 0.061939 + dz2 : 0.020231 d : 0.065591 + dxz : 0.017373 + dyz : 0.016447 + dx2y2 : 0.004171 + dxy : 0.007369 + f0 : 0.000439 f : 0.001686 + f+1 : 0.000358 + f-1 : 0.000293 + f+2 : 0.000207 + f-2 : 0.000312 + f+3 : 0.000026 + f-3 : 0.000051 + + 17 H s : 0.746887 s : 0.746887 + pz : 0.101305 p : 0.235312 + px : 0.072869 + py : 0.061139 + dz2 : 0.021403 d : 0.065447 + dxz : 0.017293 + dyz : 0.015078 + dx2y2 : 0.004346 + dxy : 0.007327 + f0 : 0.000483 f : 0.001672 + f+1 : 0.000377 + f-1 : 0.000241 + f+2 : 0.000210 + f-2 : 0.000288 + f+3 : 0.000027 + f-3 : 0.000046 + + 18 H s : 0.749857 s : 0.749857 + pz : 0.060961 p : 0.232089 + px : 0.077399 + py : 0.093730 + dz2 : 0.005607 d : 0.065786 + dxz : 0.009948 + dyz : 0.013385 + dx2y2 : 0.020716 + dxy : 0.016129 + f0 : 0.000210 f : 0.001699 + f+1 : 0.000093 + f-1 : 0.000145 + f+2 : 0.000071 + f-2 : 0.000361 + f+3 : 0.000327 + f-3 : 0.000491 + + 19 H s : 0.775229 s : 0.775229 + pz : 0.061459 p : 0.238133 + px : 0.070025 + py : 0.106649 + dz2 : 0.005653 d : 0.063236 + dxz : 0.005059 + dyz : 0.013683 + dx2y2 : 0.020422 + dxy : 0.018419 + f0 : 0.000189 f : 0.001665 + f+1 : 0.000072 + f-1 : 0.000162 + f+2 : 0.000083 + f-2 : 0.000251 + f+3 : 0.000349 + f-3 : 0.000558 + + 20 H s : 0.791064 s : 0.791064 + pz : 0.065543 p : 0.242363 + px : 0.069156 + py : 0.107664 + dz2 : 0.005222 d : 0.061820 + dxz : 0.005696 + dyz : 0.013443 + dx2y2 : 0.019544 + dxy : 0.017916 + f0 : 0.000195 f : 0.001617 + f+1 : 0.000078 + f-1 : 0.000142 + f+2 : 0.000054 + f-2 : 0.000284 + f+3 : 0.000336 + f-3 : 0.000528 + + 21 H s : 0.794054 s : 0.794054 + pz : 0.070429 p : 0.241893 + px : 0.068355 + py : 0.103109 + dz2 : 0.006597 d : 0.061541 + dxz : 0.006501 + dyz : 0.012929 + dx2y2 : 0.018671 + dxy : 0.016843 + f0 : 0.000147 f : 0.001627 + f+1 : 0.000101 + f-1 : 0.000202 + f+2 : 0.000101 + f-2 : 0.000286 + f+3 : 0.000311 + f-3 : 0.000479 + + + + ***************************** + * 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 6.2395 6.0000 -0.2395 3.8732 3.8732 -0.0000 + 1 C 6.1237 6.0000 -0.1237 3.8138 3.8138 -0.0000 + 2 C 6.2202 6.0000 -0.2202 3.7843 3.7843 0.0000 + 3 C 6.2055 6.0000 -0.2055 3.6837 3.6837 -0.0000 + 4 C 6.1664 6.0000 -0.1664 3.6554 3.6554 -0.0000 + 5 C 6.2090 6.0000 -0.2090 3.8262 3.8262 -0.0000 + 6 C 6.1220 6.0000 -0.1220 3.8369 3.8369 -0.0000 + 7 C 6.2450 6.0000 -0.2450 3.8891 3.8891 -0.0000 + 8 H 0.9022 1.0000 0.0978 1.0431 1.0431 0.0000 + 9 H 0.8866 1.0000 0.1134 1.0267 1.0267 -0.0000 + 10 H 0.9097 1.0000 0.0903 1.0306 1.0306 -0.0000 + 11 H 0.9022 1.0000 0.0978 1.0255 1.0255 -0.0000 + 12 H 0.8725 1.0000 0.1275 1.0078 1.0078 0.0000 + 13 H 0.8713 1.0000 0.1287 1.0359 1.0359 -0.0000 + 14 H 0.8782 1.0000 0.1218 1.0194 1.0194 -0.0000 + 15 H 0.8804 1.0000 0.1196 1.0019 1.0019 -0.0000 + 16 H 0.8777 1.0000 0.1223 1.0232 1.0232 0.0000 + 17 H 0.8892 1.0000 0.1108 1.0133 1.0133 0.0000 + 18 H 0.9024 1.0000 0.0976 1.0158 1.0158 0.0000 + 19 H 0.9053 1.0000 0.0947 1.0291 1.0291 0.0000 + 20 H 0.9017 1.0000 0.0983 1.0426 1.0426 -0.0000 + 21 H 0.8890 1.0000 0.1110 1.0279 1.0279 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8056 B( 0-C , 8-H ) : 1.0107 B( 0-C , 9-H ) : 1.0048 +B( 1-C , 2-C ) : 0.9948 B( 1-C , 10-H ) : 1.0147 B( 2-C , 3-C ) : 0.8328 +B( 2-C , 11-H ) : 0.9870 B( 2-C , 12-H ) : 0.9678 B( 3-C , 4-C ) : 0.8656 +B( 3-C , 13-H ) : 0.9973 B( 3-C , 14-H ) : 0.9777 B( 4-C , 5-C ) : 0.8637 +B( 4-C , 15-H ) : 0.9904 B( 4-C , 16-H ) : 0.9781 B( 5-C , 6-C ) : 0.9784 +B( 5-C , 17-H ) : 0.9707 B( 5-C , 18-H ) : 0.9905 B( 6-C , 7-C ) : 1.8220 +B( 6-C , 19-H ) : 1.0081 B( 7-C , 20-H ) : 1.0089 B( 7-C , 21-H ) : 1.0048 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 17 sec + +Total time .... 77.419 sec +Sum of individual times .... 73.893 sec ( 95.4%) + +SCF preparation .... 0.704 sec ( 0.9%) +Fock matrix formation .... 66.368 sec ( 85.7%) + Startup .... 0.169 sec ( 0.3% of F) + Split-RI-J .... 41.092 sec ( 61.9% of F) + XC integration .... 27.675 sec ( 41.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.210 sec ( 8.0% of XC) + Density eval. .... 10.349 sec ( 37.4% of XC) + XC-Functional eval. .... 0.165 sec ( 0.6% of XC) + XC-Potential eval. .... 12.746 sec ( 46.1% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.642 sec ( 0.8%) +Total Energy calculation .... 0.296 sec ( 0.4%) +Population analysis .... 0.227 sec ( 0.3%) +Orbital Transformation .... 0.615 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 2.480 sec ( 3.2%) +SOSCF solution .... 2.561 sec ( 3.3%) +Finished LeanSCF after 77.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 115.4 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 22 +Number of basis functions ... 1038 +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 ( 22 nuclei) + +Tau option for meta-GGA DFT with GIAOs ... Dobson +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0076, -0.0829, 0.2022) +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 ( 0.3 sec) + Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 23.7 sec) + DFT XC-terms ... done ( 36.4 sec) + Extracting occupied and virtual blocks ... + Operator 0 NO= 31 NV=1007 + Transforming and RHS contribution ... done + Adding eps_i * S(B)_ai terms ... done + Projecting overlap derivatives ... done ( 0.3 sec) + Recalculating density on grid ... done ( 0.9 sec) + Calculating the xc-kernel ... done ( 0.0 sec) + Building VXC[dS/dB_ij] ... done ( 7.4 sec) + Transforming to MO basis ... done + Summing VXC[dS/dB_ij] into RHS contribs.... done + GIAO Right hand sides done ( 70.0 sec) + + +Property integrals calculated in 70.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 249.0 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -313.425775463863 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 22 +Number of basis functions ... 1038 +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 ... 0.007556 -0.082861 0.202187 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 66 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 ... 1038 +Dimension of the CPSCF-problem ... 31217 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 3 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 2.0924e-01 ( 1.4 sec 0/ 3 done) + ITERATION 1: ||err||_max = 1.9151e-03 ( 2.1 sec 0/ 3 done) + ITERATION 2: ||err||_max = 2.6268e-05 ( 2.9 sec 3/ 3 done) + +CP-SCF equations solved in 6.4 sec +Response densities calculated in 0.3 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 143.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_nmr.gbw +Number of atoms ... 22 +Number of basis functions ... 1038 +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 ... 0.007556 -0.082861 0.202187 + +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 ( 22 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 : -313.4257754638625215 Eh +Basis : AO + X Y Z +Electronic contribution: 0.063222476 -0.870937932 0.218520796 +Nuclear contribution : -0.090085120 0.987925340 -0.253718981 + ----------------------------------------- +Total Dipole Moment : -0.026862645 0.116987408 -0.035198184 + ----------------------------------------- +Magnitude (a.u.) : 0.125086240 +Magnitude (Debye) : 0.317943955 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.205757 0.021543 0.020632 +Rotational constants in MHz : 6168.446081 645.852044 618.542945 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.041530 -0.117197 0.013668 +x,y,z [Debye]: 0.105560 -0.297890 0.034741 + + + +Dipole moment calculation done in 0.1 sec +GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.0 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) : + 271.325 1.343 -0.070 + -1.825 250.505 -8.900 + -4.887 -8.174 232.263 + +Paramagnetic contribution to the shielding tensor (ppm): + -190.431 18.303 1.851 + 23.939 -269.453 70.685 + 7.863 70.621 -109.721 + +Total shielding tensor (ppm): + 80.894 19.646 1.781 + 22.114 -18.949 61.786 + 2.976 62.447 122.543 + + + Diagonalized sT*s matrix: + + sDSO 253.972 270.977 229.144 iso= 251.364 + sPSO -299.020 -188.804 -81.781 iso= -189.868 + --------------- --------------- --------------- + Total -45.048 82.173 147.363 iso= 61.496 + + Orientation: + X -0.1218842 0.9809884 0.1510165 + Y 0.9298944 0.0596614 0.3629559 + Z -0.3470457 -0.1846680 0.9194874 + + -------------- + Nucleus 1C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 268.969 -6.268 -4.164 + -7.570 250.734 -10.119 + 0.358 -5.124 246.299 + +Paramagnetic contribution to the shielding tensor (ppm): + -227.834 15.552 21.748 + 5.856 -308.461 88.601 + 14.399 83.788 -134.785 + +Total shielding tensor (ppm): + 41.135 9.284 17.583 + -1.714 -57.727 78.482 + 14.757 78.663 111.514 + + + Diagonalized sT*s matrix: + + sDSO 270.561 254.510 240.930 iso= 255.334 + sPSO -232.972 -342.072 -96.037 iso= -223.694 + --------------- --------------- --------------- + Total 37.590 -87.562 144.893 iso= 31.640 + + Orientation: + X 0.9846287 0.1054733 0.1392180 + Y -0.1508479 0.9153110 0.3734310 + Z -0.0880407 -0.3886916 0.9171519 + + -------------- + Nucleus 2C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 250.365 -5.190 7.240 + -5.209 242.270 8.139 + 12.775 5.066 251.630 + +Paramagnetic contribution to the shielding tensor (ppm): + -108.567 -8.682 4.233 + -3.813 -103.415 -8.291 + 5.098 -9.050 -122.972 + +Total shielding tensor (ppm): + 141.798 -13.872 11.472 + -9.021 138.855 -0.152 + 17.873 -3.984 128.658 + + + Diagonalized sT*s matrix: + + sDSO 237.501 250.916 255.848 iso= 248.088 + sPSO -119.505 -117.213 -98.236 iso= -111.651 + --------------- --------------- --------------- + Total 117.996 133.703 157.612 iso= 136.437 + + Orientation: + X -0.5854524 -0.2951801 0.7550591 + Y -0.2503653 -0.8200034 -0.5146957 + Z 0.7710789 -0.4903704 0.4061701 + + -------------- + Nucleus 3C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 256.887 -5.809 10.383 + -6.464 249.808 3.778 + 8.046 5.016 251.004 + +Paramagnetic contribution to the shielding tensor (ppm): + -104.299 -5.818 -2.689 + -3.456 -115.877 1.349 + 6.406 -0.030 -104.432 + +Total shielding tensor (ppm): + 152.587 -11.627 7.694 + -9.921 133.931 5.126 + 14.452 4.986 146.572 + + + Diagonalized sT*s matrix: + + sDSO 240.599 253.016 264.084 iso= 252.566 + sPSO -115.847 -106.995 -101.767 iso= -108.203 + --------------- --------------- --------------- + Total 124.752 146.021 162.318 iso= 144.364 + + Orientation: + X 0.4646565 -0.2953928 0.8347679 + Y 0.7779493 0.5864676 -0.2255008 + Z -0.4229531 0.7541875 0.5023066 + + -------------- + Nucleus 4C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 250.049 -3.949 7.580 + -5.475 250.529 1.917 + 7.656 -1.522 248.564 + +Paramagnetic contribution to the shielding tensor (ppm): + -98.859 6.921 5.582 + -2.525 -115.787 -2.196 + 4.483 7.680 -110.894 + +Total shielding tensor (ppm): + 151.190 2.972 13.161 + -8.000 134.743 -0.279 + 12.139 6.158 137.669 + + + Diagonalized sT*s matrix: + + sDSO 241.982 250.753 256.407 iso= 249.714 + sPSO -114.036 -113.876 -97.628 iso= -108.513 + --------------- --------------- --------------- + Total 127.946 136.876 158.780 iso= 141.201 + + Orientation: + X 0.4503507 0.2441609 0.8588188 + Y 0.4850701 -0.8744563 -0.0057563 + Z -0.7495940 -0.4191797 0.5122472 + + -------------- + Nucleus 5C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 247.088 6.982 2.907 + 7.444 242.655 -4.521 + 7.908 2.047 249.745 + +Paramagnetic contribution to the shielding tensor (ppm): + -106.151 -1.381 0.071 + 5.664 -101.705 2.024 + -1.371 -6.872 -116.005 + +Total shielding tensor (ppm): + 140.938 5.601 2.978 + 13.108 140.950 -2.497 + 6.537 -4.825 133.740 + + + Diagonalized sT*s matrix: + + sDSO 238.111 248.852 252.525 iso= 246.496 + sPSO -111.503 -110.168 -102.190 iso= -107.954 + --------------- --------------- --------------- + Total 126.608 138.684 150.335 iso= 138.542 + + Orientation: + X -0.5451742 0.4163739 -0.7276111 + Y 0.5302390 -0.5010047 -0.6839889 + Z 0.6493317 0.7587009 -0.0523572 + + -------------- + Nucleus 6C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 267.849 3.636 -6.740 + 8.566 256.986 3.432 + -3.922 -1.283 243.559 + +Paramagnetic contribution to the shielding tensor (ppm): + -232.112 15.987 25.288 + 19.698 -340.062 31.567 + 20.304 37.946 -98.501 + +Total shielding tensor (ppm): + 35.737 19.622 18.548 + 28.264 -83.076 34.999 + 16.382 36.663 145.058 + + + Diagonalized sT*s matrix: + + sDSO 270.809 254.028 243.558 iso= 256.132 + sPSO -236.103 -345.306 -89.266 iso= -223.558 + --------------- --------------- --------------- + Total 34.706 -91.278 154.292 iso= 32.573 + + Orientation: + X 0.9547617 0.2410543 0.1741349 + Y 0.2129414 -0.9629506 0.1654754 + Z -0.2075719 0.1209090 0.9707188 + + -------------- + Nucleus 7C : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 271.581 0.294 -1.464 + 0.762 254.268 -3.581 + -7.921 -5.350 229.577 + +Paramagnetic contribution to the shielding tensor (ppm): + -189.113 0.722 12.835 + -0.586 -295.293 35.217 + 19.522 37.030 -90.363 + +Total shielding tensor (ppm): + 82.468 1.016 11.371 + 0.175 -41.025 31.636 + 11.601 31.680 139.214 + + + Diagonalized sT*s matrix: + + sDSO 255.045 271.837 228.544 iso= 251.809 + sPSO -301.463 -191.408 -81.898 iso= -191.590 + --------------- --------------- --------------- + Total -46.418 80.429 146.646 iso= 60.219 + + Orientation: + X 0.0019418 0.9844852 0.1754568 + Y -0.9858660 -0.0275088 0.1652621 + Z 0.1675247 -0.1732978 0.9705171 + + -------------- + Nucleus 8H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 32.923 6.929 0.170 + 5.197 34.093 -3.475 + -3.423 -6.561 20.687 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.232 -5.275 -0.886 + -5.919 -10.671 4.394 + 3.491 7.114 4.389 + +Total shielding tensor (ppm): + 29.690 1.654 -0.717 + -0.722 23.421 0.919 + 0.068 0.553 25.077 + + + Diagonalized sT*s matrix: + + sDSO 34.370 19.109 34.224 iso= 29.234 + sPSO -11.271 6.244 -4.487 iso= -3.171 + --------------- --------------- --------------- + Total 23.099 25.352 29.737 iso= 26.063 + + Orientation: + X -0.1069062 0.0302905 -0.9938076 + Y 0.9284852 0.3605746 -0.0888892 + Z -0.3556492 0.9322384 0.0666720 + + -------------- + Nucleus 9H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 35.337 -6.447 4.455 + -9.505 28.786 -11.435 + 0.106 -6.622 13.680 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.561 4.923 -4.256 + 9.743 -4.955 11.756 + -0.519 7.103 11.124 + +Total shielding tensor (ppm): + 29.776 -1.524 0.198 + 0.238 23.831 0.320 + -0.412 0.481 24.805 + + + Diagonalized sT*s matrix: + + sDSO 30.907 9.864 37.032 iso= 25.935 + sPSO -7.271 15.064 -7.185 iso= 0.203 + --------------- --------------- --------------- + Total 23.636 24.928 29.848 iso= 26.137 + + Orientation: + X 0.1107487 0.0618100 -0.9919245 + Y 0.9424795 0.3101903 0.1245571 + Z -0.3153842 0.9486630 0.0239015 + + -------------- + Nucleus 10H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.474 2.076 -2.834 + 1.335 34.368 -10.435 + -1.014 -5.142 31.067 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.768 -3.451 3.401 + -3.186 -11.191 10.162 + 2.259 4.532 -6.386 + +Total shielding tensor (ppm): + 27.707 -1.375 0.567 + -1.852 23.177 -0.273 + 1.244 -0.611 24.681 + + + Diagonalized sT*s matrix: + + sDSO 33.676 32.047 30.187 iso= 31.970 + sPSO -11.027 -7.616 -1.702 iso= -6.782 + --------------- --------------- --------------- + Total 22.650 24.431 28.484 iso= 25.188 + + Orientation: + X 0.2862688 -0.2596095 0.9223086 + Y 0.9547750 -0.0034242 -0.2973096 + Z 0.0803426 0.9657076 0.2468884 + + -------------- + Nucleus 11H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.023 4.046 -1.046 + 6.246 36.558 3.989 + 1.088 1.396 34.264 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.118 -2.978 2.622 + -3.653 -6.226 -4.923 + -0.173 -1.544 -8.205 + +Total shielding tensor (ppm): + 31.141 1.068 1.575 + 2.593 30.332 -0.933 + 0.915 -0.149 26.059 + + + Diagonalized sT*s matrix: + + sDSO 34.512 28.819 37.514 iso= 33.615 + sPSO -8.947 0.473 -4.840 iso= -4.438 + --------------- --------------- --------------- + Total 25.565 29.293 32.674 iso= 29.177 + + Orientation: + X -0.2808125 -0.5272856 -0.8019440 + Y 0.2239208 0.7765117 -0.5889729 + Z 0.9332758 -0.3449629 -0.0999840 + + -------------- + Nucleus 12H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.952 -1.915 -5.433 + 0.030 25.558 9.758 + 0.266 5.219 43.290 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.757 0.706 5.355 + -2.179 0.834 -7.834 + -0.748 -3.381 -11.260 + +Total shielding tensor (ppm): + 28.709 -1.209 -0.078 + -2.149 26.391 1.924 + -0.482 1.837 32.030 + + + Diagonalized sT*s matrix: + + sDSO 23.466 26.007 46.326 iso= 31.933 + sPSO 1.687 3.217 -13.574 iso= -2.890 + --------------- --------------- --------------- + Total 25.153 29.224 32.753 iso= 29.043 + + Orientation: + X 0.3942339 0.8958218 -0.2051412 + Y 0.8911023 -0.3180251 0.3237232 + Z -0.2247582 0.3104245 0.9236452 + + -------------- + Nucleus 13H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.039 -2.953 -3.895 + -4.898 30.827 5.583 + -6.247 7.178 42.888 + +Paramagnetic contribution to the shielding tensor (ppm): + -2.030 1.265 2.710 + 3.277 -3.644 -3.277 + 5.802 -5.608 -10.725 + +Total shielding tensor (ppm): + 31.009 -1.688 -1.185 + -1.621 27.183 2.306 + -0.445 1.570 32.162 + + + Diagonalized sT*s matrix: + + sDSO 27.476 31.314 47.963 iso= 35.585 + sPSO -1.326 -0.676 -14.397 iso= -5.466 + --------------- --------------- --------------- + Total 26.151 30.638 33.566 iso= 30.118 + + Orientation: + X 0.2708065 -0.8316087 -0.4848617 + Y 0.9275514 0.0906821 0.3625261 + Z -0.2575116 -0.5479086 0.7959171 + + -------------- + Nucleus 14H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.856 3.513 -0.528 + 2.472 39.882 -2.212 + -1.553 -0.835 35.917 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.378 -1.992 2.173 + -0.527 -8.335 0.056 + 4.284 -1.089 -9.771 + +Total shielding tensor (ppm): + 30.478 1.521 1.646 + 1.945 31.547 -2.156 + 2.730 -1.924 26.146 + + + Diagonalized sT*s matrix: + + sDSO 35.080 33.469 41.107 iso= 36.552 + sPSO -10.758 -2.473 -8.254 iso= -7.162 + --------------- --------------- --------------- + Total 24.322 30.995 32.853 iso= 29.390 + + Orientation: + X -0.3885042 -0.7448133 -0.5425104 + Y 0.3395750 0.4315935 -0.8357128 + Z 0.8565940 -0.5089009 0.0852441 + + -------------- + Nucleus 15H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 28.522 3.394 -3.697 + 4.024 40.742 -2.833 + -1.385 -1.294 33.020 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.018 -1.380 5.267 + -1.950 -8.027 1.042 + 3.676 -0.233 -6.649 + +Total shielding tensor (ppm): + 29.540 2.015 1.570 + 2.075 32.715 -1.791 + 2.291 -1.527 26.372 + + + Diagonalized sT*s matrix: + + sDSO 32.686 27.560 42.038 iso= 34.095 + sPSO -7.954 2.553 -8.256 iso= -4.553 + --------------- --------------- --------------- + Total 24.732 30.113 33.782 iso= 29.542 + + Orientation: + X -0.4552439 -0.7983448 -0.3942062 + Y 0.2942889 0.2829440 -0.9128728 + Z 0.8403255 -0.5315903 0.1061355 + + -------------- + Nucleus 16H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.512 -1.551 -5.488 + -2.308 30.589 5.621 + -7.772 2.369 40.850 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.434 -0.499 4.947 + 0.465 -2.950 -2.934 + 6.912 0.058 -9.803 + +Total shielding tensor (ppm): + 30.946 -2.050 -0.541 + -1.843 27.639 2.688 + -0.861 2.427 31.047 + + + Diagonalized sT*s matrix: + + sDSO 29.928 28.173 43.850 iso= 33.984 + sPSO -4.065 2.131 -10.385 iso= -4.106 + --------------- --------------- --------------- + Total 25.864 30.304 33.465 iso= 29.878 + + Orientation: + X 0.2836070 0.7775293 -0.5612622 + Y 0.8755937 0.0286978 0.4821951 + Z -0.3910278 0.6281915 0.6726609 + + -------------- + Nucleus 17H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 26.888 -1.339 -6.004 + 0.168 23.638 -0.315 + -0.397 5.353 43.090 + +Paramagnetic contribution to the shielding tensor (ppm): + 1.348 2.047 5.561 + 0.685 2.252 0.027 + -1.307 -5.362 -10.281 + +Total shielding tensor (ppm): + 28.236 0.708 -0.443 + 0.853 25.890 -0.288 + -1.703 -0.009 32.809 + + + Diagonalized sT*s matrix: + + sDSO 24.069 26.139 43.408 iso= 31.205 + sPSO 1.581 2.084 -10.346 iso= -2.227 + --------------- --------------- --------------- + Total 25.650 28.223 33.061 iso= 28.978 + + Orientation: + X 0.2957482 0.9262155 -0.2337904 + Y -0.9547930 0.2943128 -0.0418373 + Z 0.0300571 0.2355948 0.9713865 + + -------------- + Nucleus 18H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 30.068 -6.152 0.163 + -6.788 32.175 -5.932 + 4.182 -2.738 33.014 + +Paramagnetic contribution to the shielding tensor (ppm): + 0.525 4.995 2.387 + 4.454 -2.831 4.276 + -1.108 0.206 -6.313 + +Total shielding tensor (ppm): + 30.593 -1.157 2.550 + -2.334 29.344 -1.655 + 3.074 -2.531 26.701 + + + Diagonalized sT*s matrix: + + sDSO 30.345 25.400 39.513 iso= 31.752 + sPSO -5.424 2.717 -5.911 iso= -2.873 + --------------- --------------- --------------- + Total 24.920 28.116 33.601 iso= 28.879 + + Orientation: + X -0.3534931 -0.5833344 0.7312753 + Y 0.2714071 -0.8120772 -0.5165934 + Z 0.8951987 0.0158611 0.4453848 + + -------------- + Nucleus 19H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.309 -4.650 -0.801 + -2.100 39.834 6.735 + 1.360 1.754 29.345 + +Paramagnetic contribution to the shielding tensor (ppm): + -5.316 7.087 1.150 + 5.075 -16.390 -6.251 + -0.692 -0.797 -6.031 + +Total shielding tensor (ppm): + 27.993 2.437 0.349 + 2.975 23.444 0.484 + 0.667 0.958 23.314 + + + Diagonalized sT*s matrix: + + sDSO 37.378 32.760 32.350 iso= 34.163 + sPSO -15.354 -9.384 -2.999 iso= -9.246 + --------------- --------------- --------------- + Total 22.024 23.376 29.350 iso= 24.917 + + Orientation: + X -0.3603052 -0.2508814 -0.8984646 + Y 0.8667098 0.2661345 -0.4218845 + Z -0.3449554 0.9307153 -0.1215517 + + -------------- + Nucleus 20H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 34.689 -6.818 2.462 + -6.834 33.521 -4.396 + -1.570 -2.426 17.710 + +Paramagnetic contribution to the shielding tensor (ppm): + -4.956 5.689 -2.465 + 8.226 -10.455 4.459 + 1.194 3.127 7.619 + +Total shielding tensor (ppm): + 29.733 -1.129 -0.003 + 1.391 23.067 0.062 + -0.376 0.701 25.329 + + + Diagonalized sT*s matrix: + + sDSO 34.204 16.994 34.722 iso= 28.640 + sPSO -11.200 8.391 -4.983 iso= -2.597 + --------------- --------------- --------------- + Total 23.004 25.385 29.739 iso= 26.043 + + Orientation: + X 0.0002321 0.0400768 -0.9991966 + Y 0.9854015 0.1701003 0.0070514 + Z -0.1702462 0.9846115 0.0394523 + + -------------- + Nucleus 21H : + -------------- + +Diamagnetic contribution to the shielding tensor (ppm) : + 33.431 7.222 -0.274 + 8.349 35.312 0.679 + -4.580 -5.288 13.716 + +Paramagnetic contribution to the shielding tensor (ppm): + -3.878 -5.143 -0.577 + -8.061 -11.562 -0.453 + 4.093 5.141 11.223 + +Total shielding tensor (ppm): + 29.553 2.079 -0.851 + 0.288 23.750 0.226 + -0.487 -0.147 24.939 + + + Diagonalized sT*s matrix: + + sDSO 32.010 13.457 36.993 iso= 27.487 + sPSO -8.510 11.418 -7.125 iso= -1.406 + --------------- --------------- --------------- + Total 23.499 24.874 29.869 iso= 26.081 + + Orientation: + X 0.2197922 0.1057141 -0.9698020 + Y -0.9686100 0.1419874 -0.2040446 + Z 0.1161293 0.9842074 0.1336034 + + + +-------------------------------- +CHEMICAL SHIELDING SUMMARY (ppm) +-------------------------------- + + + Nucleus Element Isotropic Anisotropy + ------- ------- ------------ ------------ + 0 C 61.496 128.801 + 1 C 31.640 169.879 + 2 C 136.437 31.762 + 3 C 144.364 26.931 + 4 C 141.201 26.368 + 5 C 138.542 17.688 + 6 C 32.573 182.578 + 7 C 60.219 129.641 + 8 H 26.063 5.511 + 9 H 26.137 5.565 + 10 H 25.188 4.944 + 11 H 29.177 5.246 + 12 H 29.043 5.564 + 13 H 30.118 5.172 + 14 H 29.390 5.194 + 15 H 29.542 6.360 + 16 H 29.878 5.381 + 17 H 28.978 6.125 + 18 H 28.879 7.083 + 19 H 24.917 6.650 + 20 H 26.043 5.544 + 21 H 26.081 5.682 + + +NMR shielding tensor and spin rotation calculation done in 3.0 sec + +Maximum memory used throughout the entire PROP-calculation: 110.0 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +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 ... 167.568 sec (= 2.793 min) +Startup calculation ... 4.816 sec (= 0.080 min) 2.9 % +SCF iterations ... 79.575 sec (= 1.326 min) 47.5 % +Property integrals ... 70.994 sec (= 1.183 min) 42.4 % +SCF Response ... 7.837 sec (= 0.131 min) 4.7 % +Property calculations ... 4.346 sec (= 0.072 min) 2.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 2 minutes 48 seconds 664 msec diff --git a/Butadien/p_{0,15}/orca_opt.out b/Butadien/p_{0,15}/orca_opt.out new file mode 100644 index 0000000..38fbdc1 --- /dev/null +++ b/Butadien/p_{0,15}/orca_opt.out @@ -0,0 +1,8181 @@ + + ***************** + * 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 14:03:50 2026 + * Host name: algochem-pc1 + * Process ID: 64909 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,15} + *********************************** + + + +*************************************** +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 .... 66 + +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 .... 93 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.3464 0.733340 + 2. B(C 2,C 1) 1.4661 0.472439 + 3. B(C 3,C 2) 1.5096 0.402651 + 4. B(C 4,C 3) 1.5165 0.392628 + 5. B(C 5,C 4) 1.5093 0.403033 + 6. B(C 6,C 5) 1.4885 0.435065 + 7. B(C 7,C 6) 1.3293 0.780835 + 8. B(H 8,C 0) 1.0841 0.367984 + 9. B(H 9,C 0) 1.0843 0.367739 + 10. B(H 10,C 1) 1.0822 0.370526 + 11. B(H 11,C 2) 1.1007 0.346167 + 12. B(H 12,C 2) 1.1243 0.317444 + 13. B(H 13,C 3) 1.1106 0.333883 + 14. B(H 14,C 3) 1.0957 0.352598 + 15. B(H 15,C 4) 1.1088 0.336029 + 16. B(H 16,C 4) 1.1087 0.336154 + 17. B(H 17,C 5) 1.1105 0.333921 + 18. B(H 18,C 5) 1.1100 0.334568 + 19. B(H 19,C 6) 1.0973 0.350515 + 20. B(H 20,C 7) 1.0784 0.375767 + 21. B(H 21,C 7) 1.0826 0.369983 + 22. A(C 1,C 0,H 9) 120.2399 0.364436 + 23. A(C 1,C 0,H 8) 115.3507 0.364477 + 24. A(H 8,C 0,H 9) 124.4094 0.292797 + 25. A(C 0,C 1,H 10) 119.3161 0.364907 + 26. A(C 0,C 1,C 2) 120.8316 0.426044 + 27. A(C 2,C 1,H 10) 119.8523 0.338771 + 28. A(C 3,C 2,H 11) 109.4212 0.326217 + 29. A(C 1,C 2,H 11) 109.4182 0.334956 + 30. A(C 1,C 2,H 12) 108.3610 0.330181 + 31. A(C 1,C 2,C 3) 114.6250 0.383276 + 32. A(H 11,C 2,H 12) 107.8286 0.283417 + 33. A(C 3,C 2,H 12) 106.9534 0.321611 + 34. A(C 2,C 3,C 4) 107.7856 0.371205 + 35. A(H 13,C 3,H 14) 109.4996 0.286472 + 36. A(C 4,C 3,H 14) 111.9417 0.325852 + 37. A(C 2,C 3,H 14) 113.1316 0.327207 + 38. A(C 4,C 3,H 13) 106.5256 0.322946 + 39. A(C 2,C 3,H 13) 107.6583 0.324285 + 40. A(H 15,C 4,H 16) 107.2260 0.284633 + 41. A(C 5,C 4,H 16) 107.4325 0.324697 + 42. A(C 3,C 4,H 16) 112.5520 0.323305 + 43. A(C 5,C 4,H 15) 106.7288 0.324677 + 44. A(C 3,C 4,H 15) 110.5974 0.323286 + 45. A(C 3,C 4,C 5) 112.0019 0.371265 + 46. A(C 6,C 5,H 18) 106.8975 0.328555 + 47. A(C 4,C 5,H 18) 105.7821 0.324444 + 48. A(C 6,C 5,H 17) 109.6021 0.328450 + 49. A(C 4,C 5,H 17) 112.5259 0.324341 + 50. A(C 4,C 5,C 6) 112.0048 0.377899 + 51. A(H 17,C 5,H 18) 109.7986 0.284145 + 52. A(C 5,C 6,C 7) 122.3783 0.424548 + 53. A(C 7,C 6,H 19) 122.0367 0.365359 + 54. A(C 5,C 6,H 19) 115.5850 0.331093 + 55. A(H 20,C 7,H 21) 125.1640 0.294047 + 56. A(C 6,C 7,H 21) 117.5697 0.368761 + 57. A(C 6,C 7,H 20) 117.2663 0.369745 + 58. D(H 10,C 1,C 0,H 9) -0.0002 0.038190 + 59. D(H 10,C 1,C 0,H 8) -179.9998 0.038190 + 60. D(C 2,C 1,C 0,H 8) -0.0009 0.038190 + 61. D(C 2,C 1,C 0,H 9) 179.9987 0.038190 + 62. D(C 3,C 2,C 1,C 0) 119.9914 0.016456 + 63. D(H 11,C 2,C 1,C 0) -3.3355 0.016456 + 64. D(H 12,C 2,C 1,C 0) -120.6613 0.016456 + 65. D(H 11,C 2,C 1,H 10) 176.6633 0.016456 + 66. D(C 3,C 2,C 1,H 10) -60.0098 0.016456 + 67. D(H 13,C 3,C 2,H 11) 57.8766 0.012858 + 68. D(C 4,C 3,C 2,H 12) 59.8619 0.012858 + 69. D(C 4,C 3,C 2,H 11) -56.6811 0.012858 + 70. D(H 13,C 3,C 2,C 1) -65.4487 0.012858 + 71. D(H 13,C 3,C 2,H 12) 174.4197 0.012858 + 72. D(C 4,C 3,C 2,C 1) 179.9936 0.012858 + 73. D(H 15,C 4,C 3,H 14) -173.8715 0.012249 + 74. D(H 15,C 4,C 3,H 13) -54.2086 0.012249 + 75. D(H 15,C 4,C 3,C 2) 61.0984 0.012249 + 76. D(C 5,C 4,C 3,H 14) -54.9567 0.012249 + 77. D(C 5,C 4,C 3,H 13) 64.7062 0.012249 + 78. D(C 5,C 4,C 3,C 2) -179.9869 0.012249 + 79. D(H 17,C 5,C 4,H 15) 57.1640 0.012881 + 80. D(H 17,C 5,C 4,C 3) -64.0105 0.012881 + 81. D(C 6,C 5,C 4,H 16) -64.0864 0.012881 + 82. D(C 6,C 5,C 4,H 15) -178.8259 0.012881 + 83. D(H 17,C 5,C 4,H 16) 171.9035 0.012881 + 84. D(C 6,C 5,C 4,C 3) 59.9996 0.012881 + 85. D(H 19,C 6,C 5,C 4) -60.0156 0.013972 + 86. D(C 7,C 6,C 5,H 18) 4.5593 0.013972 + 87. D(C 7,C 6,C 5,H 17) -114.3850 0.013972 + 88. D(C 7,C 6,C 5,C 4) 119.9856 0.013972 + 89. D(H 19,C 6,C 5,H 17) 65.6138 0.013972 + 90. D(H 21,C 7,C 6,H 19) 0.0014 0.043833 + 91. D(H 21,C 7,C 6,C 5) -179.9998 0.043833 + 92. D(H 20,C 7,C 6,H 19) -179.9986 0.043833 + 93. D(H 20,C 7,C 6,C 5) 0.0002 0.043833 + ----------------------------------------------------------------- + +Number of atoms .... 22 +Number of degrees of freedom .... 93 + + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.801102 -0.481844 1.175054 + C 2.494991 -0.734834 1.382064 + C 1.475221 0.268366 1.061017 + C 0.458847 -0.173561 0.036045 + C -0.512375 0.971461 -0.176796 + C -1.576682 0.629104 -1.190772 + C -2.384834 -0.549656 -0.774707 + C -3.699388 -0.481838 -0.589169 + H 4.025026 0.495964 0.763918 + H 4.547262 -1.230764 1.415969 + H 2.198976 -1.692193 1.790796 + H 1.965741 1.191300 0.715742 + H 0.908503 0.510784 2.001315 + H 0.992617 -0.318204 -0.927048 + H -0.055565 -1.100852 0.311976 + H 0.017868 1.866527 -0.560474 + H -1.028128 1.270896 0.757882 + H -1.158127 0.454793 -2.204547 + H -2.264274 1.500243 -1.212572 + H -1.823919 -1.481707 -0.630421 + H -4.172783 0.473220 -0.752642 + H -4.210079 -1.387207 -0.286533 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.183042 -0.910553 2.220530 + 1 C 6.0000 0 12.011 4.714850 -1.388635 2.611722 + 2 C 6.0000 0 12.011 2.787764 0.507138 2.005032 + 3 C 6.0000 0 12.011 0.867095 -0.327983 0.068115 + 4 C 6.0000 0 12.011 -0.968248 1.835795 -0.334096 + 5 C 6.0000 0 12.011 -2.979497 1.188834 -2.250233 + 6 C 6.0000 0 12.011 -4.506683 -1.038699 -1.463984 + 7 C 6.0000 0 12.011 -6.990830 -0.910542 -1.113368 + 8 H 1.0000 0 1.008 7.606197 0.937236 1.443596 + 9 H 1.0000 0 1.008 8.593080 -2.325807 2.675794 + 10 H 1.0000 0 1.008 4.155462 -3.197781 3.384114 + 11 H 1.0000 0 1.008 3.714712 2.251231 1.352556 + 12 H 1.0000 0 1.008 1.716822 0.965242 3.781937 + 13 H 1.0000 0 1.008 1.875774 -0.601318 -1.751867 + 14 H 1.0000 0 1.008 -0.105003 -2.080309 0.589549 + 15 H 1.0000 0 1.008 0.033766 3.527225 -1.059142 + 16 H 1.0000 0 1.008 -1.942880 2.401645 1.432189 + 17 H 1.0000 0 1.008 -2.188543 0.859434 -4.165990 + 18 H 1.0000 0 1.008 -4.278858 2.835048 -2.291429 + 19 H 1.0000 0 1.008 -3.446707 -2.800020 -1.191323 + 20 H 1.0000 0 1.008 -7.885417 0.894256 -1.422287 + 21 H 1.0000 0 1.008 -7.955896 -2.621441 -0.541469 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.346396310349 0.00000000 0.00000000 + C 2 1 0 1.466087401593 120.83157202 0.00000000 + C 3 2 1 1.509597026358 114.62498970 119.99140810 + C 4 3 2 1.516459312032 107.78564920 179.99356386 + C 5 4 3 1.509339270765 112.00185870 180.01314790 + C 6 5 4 1.488521036777 112.00484877 59.99964077 + C 7 6 5 1.329314052240 122.37830406 119.98555973 + H 1 2 3 1.084104816490 115.35072862 0.00000000 + H 1 2 3 1.084285916733 120.23990849 179.99867036 + H 2 1 3 1.082230559045 119.31612746 180.00115206 + H 3 2 1 1.100741506613 109.41819069 356.66446193 + H 3 2 1 1.124320286685 108.36099988 239.33870577 + H 4 3 2 1.110576488585 107.65827122 294.55131273 + H 4 3 2 1.095730907288 113.13159040 55.67722768 + H 5 4 3 1.108832535187 110.59735998 61.09835768 + H 5 4 3 1.108731455276 112.55198856 301.18892861 + H 6 5 4 1.110545975352 112.52585332 295.98952110 + H 6 5 4 1.110018538487 105.78209773 176.10346198 + H 7 6 5 1.097343680723 115.58502907 299.98437770 + H 8 7 6 1.078407173158 117.26625602 0.00000000 + H 8 7 6 1.082629609856 117.56974174 180.00017842 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.544320294281 0.00000000 0.00000000 + C 2 1 0 2.770503677403 120.83157202 0.00000000 + C 3 2 1 2.852724952399 114.62498970 119.99140810 + C 4 3 2 2.865692792975 107.78564920 179.99356386 + C 5 4 3 2.852237864919 112.00185870 180.01314790 + C 6 5 4 2.812897104090 112.00484877 59.99964077 + C 7 6 5 2.512039504708 122.37830406 119.98555973 + H 1 2 3 2.048661203630 115.35072862 0.00000000 + H 1 2 3 2.049003433493 120.23990849 179.99867036 + H 2 1 3 2.045119370355 119.31612746 180.00115206 + H 3 2 1 2.080099991739 109.41819069 356.66446193 + H 3 2 1 2.124657428647 108.36099988 239.33870577 + H 4 3 2 2.098685414198 107.65827122 294.55131273 + H 4 3 2 2.070631331247 113.13159040 55.67722768 + H 5 4 3 2.095389819885 110.59735998 61.09835768 + H 5 4 3 2.095198806535 112.55198856 301.18892861 + H 6 5 4 2.098627752544 112.52585332 295.98952110 + H 6 5 4 2.097631041316 105.78209773 176.10346198 + H 7 6 5 2.073679031355 115.58502907 299.98437770 + H 8 7 6 2.037894218124 117.26625602 0.00000000 + H 8 7 6 2.045873467103 117.56974174 180.00017842 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3639 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 9168 + la=0 lb=0: 1254 shell pairs + la=1 lb=0: 1390 shell pairs + la=1 lb=1: 403 shell pairs + la=2 lb=0: 363 shell pairs + la=2 lb=1: 200 shell pairs + la=2 lb=2: 29 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 7.92 + MB left = 4088.08 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 349.336637443354 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.103e-03 +Time for diagonalization ... 0.003 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 ... 0.004 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 ... 92955 +Total number of batches ... 1465 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4225 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 23.7 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 .... 546 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 62 + Basis Dimension Dim .... 182 + Nuclear Repulsion ENuc .... 349.3366374434 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 = 61.999689090 + EX = -45.016299334 + EC = -2.004251131 + EX+EC = -47.020550465 +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 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 10.6 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 -312.3240284821064847 0.00e+00 9.44e-03 6.32e-02 1.51e-01 0.700 0.2 + 2 -312.4335521293809848 -1.10e-01 7.05e-03 3.92e-02 7.70e-02 0.700 0.2 + ***Turning on AO-DIIS*** + 3 -312.4739799015548556 -4.04e-02 2.85e-03 1.23e-02 2.61e-02 0.700 0.2 + 4 -312.4970432994379621 -2.31e-02 4.34e-03 1.91e-02 9.51e-03 0.000 0.1 + 5 -312.5482723427948599 -5.12e-02 1.12e-03 5.16e-03 6.96e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -312.5487419433541731 -4.70e-04 4.41e-04 2.07e-03 1.43e-03 0.2 + *** Restarting incremental Fock matrix formation *** + 7 -312.5487771095199037 -3.52e-05 3.17e-04 2.05e-03 3.47e-04 0.1 + 8 -312.5487696508373006 7.46e-06 1.35e-04 1.54e-03 8.84e-04 0.1 + 9 -312.5487810606652488 -1.14e-05 1.17e-04 6.60e-04 1.50e-04 0.2 + 10 -312.5487803854475146 6.75e-07 5.84e-05 3.92e-04 1.27e-04 0.2 + 11 -312.5487818030167659 -1.42e-06 1.31e-05 7.72e-05 2.02e-05 0.1 + 12 -312.5487817833331405 1.97e-08 6.68e-06 6.54e-05 4.59e-05 0.1 + 13 -312.5487818086613174 -2.53e-08 5.39e-06 2.71e-05 9.28e-06 0.1 + 14 -312.5487818107440603 -2.08e-09 2.94e-06 2.02e-05 7.68e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.54878181253224 Eh -8504.88473 eV + +Components: +Nuclear Repulsion : 349.33663744335428 Eh 9505.93318 eV +Electronic Energy : -661.88541925588652 Eh -18010.81791 eV +One Electron Energy: -1111.52777114571586 Eh -30246.20834 eV +Two Electron Energy: 449.64235188982934 Eh 12235.39043 eV + +Virial components: +Potential Energy : -621.67513476864883 Eh -16916.64044 eV +Kinetic Energy : 309.12635295611665 Eh 8411.75571 eV +Virial Ratio : 2.01107129438719 + +DFT components: +N(Alpha) : 30.999982163655 electrons +N(Beta) : 30.999982163655 electrons +N(Total) : 61.999964327310 electrons +E(X) : -46.098649931668 Eh +E(C) : -2.018265420666 Eh +E(XC) : -48.116915352334 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.0827e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.0206e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.9427e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.4344e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.6781e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1200e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.893132 -269.2058 + 1 2.0000 -9.892665 -269.1931 + 2 2.0000 -9.892639 -269.1924 + 3 2.0000 -9.892555 -269.1901 + 4 2.0000 -9.892458 -269.1875 + 5 2.0000 -9.891665 -269.1659 + 6 2.0000 -9.884155 -268.9615 + 7 2.0000 -9.883633 -268.9473 + 8 2.0000 -0.745915 -20.2974 + 9 2.0000 -0.716970 -19.5098 + 10 2.0000 -0.674990 -18.3674 + 11 2.0000 -0.628221 -17.0948 + 12 2.0000 -0.563780 -15.3412 + 13 2.0000 -0.528441 -14.3796 + 14 2.0000 -0.490478 -13.3466 + 15 2.0000 -0.480553 -13.0765 + 16 2.0000 -0.436948 -11.8900 + 17 2.0000 -0.414501 -11.2791 + 18 2.0000 -0.411818 -11.2061 + 19 2.0000 -0.389099 -10.5879 + 20 2.0000 -0.361484 -9.8365 + 21 2.0000 -0.356885 -9.7113 + 22 2.0000 -0.348328 -9.4785 + 23 2.0000 -0.331487 -9.0202 + 24 2.0000 -0.313006 -8.5173 + 25 2.0000 -0.302471 -8.2306 + 26 2.0000 -0.298191 -8.1142 + 27 2.0000 -0.277740 -7.5577 + 28 2.0000 -0.276231 -7.5166 + 29 2.0000 -0.227131 -6.1806 + 30 2.0000 -0.220130 -5.9901 + 31 0.0000 -0.019633 -0.5342 + 32 0.0000 -0.018469 -0.5026 + 33 0.0000 0.040407 1.0995 + 34 0.0000 0.049233 1.3397 + 35 0.0000 0.060018 1.6332 + 36 0.0000 0.061781 1.6811 + 37 0.0000 0.077575 2.1109 + 38 0.0000 0.082220 2.2373 + 39 0.0000 0.103539 2.8174 + 40 0.0000 0.110559 3.0085 + 41 0.0000 0.117397 3.1945 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.030059 + 1 C : -0.073392 + 2 C : 0.045703 + 3 C : -0.037593 + 4 C : -0.040399 + 5 C : 0.069319 + 6 C : -0.127328 + 7 C : -0.011440 + 8 H : 0.015004 + 9 H : 0.022692 + 10 H : -0.000586 + 11 H : 0.003353 + 12 H : 0.021661 + 13 H : 0.014279 + 14 H : 0.021357 + 15 H : 0.012059 + 16 H : 0.014120 + 17 H : 0.026447 + 18 H : 0.002564 + 19 H : 0.015337 + 20 H : 0.014327 + 21 H : 0.022574 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.112773 s : 3.112773 + pz : 1.010415 p : 2.893873 + px : 0.968427 + py : 0.915031 + dz2 : 0.001386 d : 0.023412 + dxz : 0.004911 + dyz : 0.001356 + dx2y2 : 0.007175 + dxy : 0.008584 + + 1 C s : 3.164768 s : 3.164768 + pz : 0.959767 p : 2.874571 + px : 0.979527 + py : 0.935277 + dz2 : 0.002082 d : 0.034053 + dxz : 0.007886 + dyz : 0.003152 + dx2y2 : 0.010282 + dxy : 0.010652 + + 2 C s : 2.975366 s : 2.975366 + pz : 0.990296 p : 2.943289 + px : 0.966520 + py : 0.986473 + dz2 : 0.006792 d : 0.035642 + dxz : 0.008967 + dyz : 0.005081 + dx2y2 : 0.005841 + dxy : 0.008961 + + 3 C s : 3.032756 s : 3.032756 + pz : 0.994360 p : 2.970475 + px : 0.969652 + py : 1.006463 + dz2 : 0.007579 d : 0.034363 + dxz : 0.007957 + dyz : 0.004420 + dx2y2 : 0.005677 + dxy : 0.008729 + + 4 C s : 3.022979 s : 3.022979 + pz : 0.994209 p : 2.982224 + px : 0.979009 + py : 1.009006 + dz2 : 0.006344 d : 0.035196 + dxz : 0.008754 + dyz : 0.005417 + dx2y2 : 0.005669 + dxy : 0.009012 + + 5 C s : 2.958429 s : 2.958429 + pz : 1.002170 p : 2.937466 + px : 0.977418 + py : 0.957878 + dz2 : 0.008703 d : 0.034785 + dxz : 0.006970 + dyz : 0.004277 + dx2y2 : 0.004890 + dxy : 0.009946 + + 6 C s : 3.178924 s : 3.178924 + pz : 0.970737 p : 2.914226 + px : 0.980905 + py : 0.962584 + dz2 : 0.002829 d : 0.034178 + dxz : 0.007199 + dyz : 0.002301 + dx2y2 : 0.009139 + dxy : 0.012711 + + 7 C s : 3.096329 s : 3.096329 + pz : 1.013964 p : 2.890903 + px : 0.987534 + py : 0.889406 + dz2 : 0.001438 d : 0.024207 + dxz : 0.005041 + dyz : 0.000695 + dx2y2 : 0.007372 + dxy : 0.009662 + + 8 H s : 0.960533 s : 0.960533 + pz : 0.006787 p : 0.024463 + px : 0.005210 + py : 0.012465 + + 9 H s : 0.953335 s : 0.953335 + pz : 0.005772 p : 0.023973 + px : 0.009131 + py : 0.009071 + + 10 H s : 0.977330 s : 0.977330 + pz : 0.006430 p : 0.023256 + px : 0.004729 + py : 0.012096 + + 11 H s : 0.974184 s : 0.974184 + pz : 0.005372 p : 0.022463 + px : 0.006412 + py : 0.010678 + + 12 H s : 0.956192 s : 0.956192 + pz : 0.010486 p : 0.022148 + px : 0.006589 + py : 0.005073 + + 13 H s : 0.963809 s : 0.963809 + pz : 0.010670 p : 0.021913 + px : 0.006514 + py : 0.004729 + + 14 H s : 0.955810 s : 0.955810 + pz : 0.005343 p : 0.022832 + px : 0.006842 + py : 0.010648 + + 15 H s : 0.966077 s : 0.966077 + pz : 0.005896 p : 0.021863 + px : 0.006157 + py : 0.009810 + + 16 H s : 0.964106 s : 0.964106 + pz : 0.010429 p : 0.021774 + px : 0.006343 + py : 0.005002 + + 17 H s : 0.951444 s : 0.951444 + pz : 0.011707 p : 0.022109 + px : 0.005593 + py : 0.004810 + + 18 H s : 0.975353 s : 0.975353 + pz : 0.004494 p : 0.022083 + px : 0.007843 + py : 0.009746 + + 19 H s : 0.961807 s : 0.961807 + pz : 0.004977 p : 0.022856 + px : 0.006820 + py : 0.011059 + + 20 H s : 0.960951 s : 0.960951 + pz : 0.005722 p : 0.024722 + px : 0.006789 + py : 0.012211 + + 21 H s : 0.953136 s : 0.953136 + pz : 0.006173 p : 0.024289 + px : 0.006958 + py : 0.011158 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.071572 + 1 C : -0.027030 + 2 C : -0.045790 + 3 C : -0.040512 + 4 C : -0.041060 + 5 C : -0.046976 + 6 C : -0.031075 + 7 C : -0.067254 + 8 H : 0.020981 + 9 H : 0.023357 + 10 H : 0.022200 + 11 H : 0.028738 + 12 H : 0.037176 + 13 H : 0.029173 + 14 H : 0.023095 + 15 H : 0.026839 + 16 H : 0.025461 + 17 H : 0.033470 + 18 H : 0.029951 + 19 H : 0.023037 + 20 H : 0.022300 + 21 H : 0.025491 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.890180 s : 2.890180 + pz : 1.011867 p : 3.115717 + px : 1.070813 + py : 1.033037 + dz2 : 0.004179 d : 0.065675 + dxz : 0.011067 + dyz : 0.003926 + dx2y2 : 0.022287 + dxy : 0.024216 + + 1 C s : 2.875964 s : 2.875964 + pz : 0.952419 p : 3.061550 + px : 1.081153 + py : 1.027979 + dz2 : 0.005418 d : 0.089515 + dxz : 0.017751 + dyz : 0.007252 + dx2y2 : 0.028940 + dxy : 0.030155 + + 2 C s : 2.833632 s : 2.833632 + pz : 1.039071 p : 3.118141 + px : 1.031160 + py : 1.047910 + dz2 : 0.016035 d : 0.094017 + dxz : 0.025777 + dyz : 0.012762 + dx2y2 : 0.013552 + dxy : 0.025891 + + 3 C s : 2.839911 s : 2.839911 + pz : 1.041387 p : 3.111961 + px : 1.024652 + py : 1.045923 + dz2 : 0.018613 d : 0.088639 + dxz : 0.022515 + dyz : 0.010108 + dx2y2 : 0.012878 + dxy : 0.024526 + + 4 C s : 2.842643 s : 2.842643 + pz : 1.045984 p : 3.108148 + px : 1.025334 + py : 1.036830 + dz2 : 0.015964 d : 0.090268 + dxz : 0.024026 + dyz : 0.012839 + dx2y2 : 0.012318 + dxy : 0.025121 + + 5 C s : 2.836229 s : 2.836229 + pz : 1.042209 p : 3.119639 + px : 1.036271 + py : 1.041159 + dz2 : 0.021867 d : 0.091108 + dxz : 0.020461 + dyz : 0.009920 + dx2y2 : 0.011312 + dxy : 0.027548 + + 6 C s : 2.879822 s : 2.879822 + pz : 0.949371 p : 3.062052 + px : 1.083255 + py : 1.029425 + dz2 : 0.006846 d : 0.089201 + dxz : 0.015461 + dyz : 0.005188 + dx2y2 : 0.025992 + dxy : 0.035714 + + 7 C s : 2.883352 s : 2.883352 + pz : 1.003050 p : 3.115657 + px : 1.080487 + py : 1.032120 + dz2 : 0.004439 d : 0.068244 + dxz : 0.011091 + dyz : 0.002082 + dx2y2 : 0.022536 + dxy : 0.028096 + + 8 H s : 0.908230 s : 0.908230 + pz : 0.020191 p : 0.070789 + px : 0.012565 + py : 0.038033 + + 9 H s : 0.906372 s : 0.906372 + pz : 0.017150 p : 0.070271 + px : 0.025627 + py : 0.027495 + + 10 H s : 0.908175 s : 0.908175 + pz : 0.018570 p : 0.069625 + px : 0.014421 + py : 0.036634 + + 11 H s : 0.906468 s : 0.906468 + pz : 0.014989 p : 0.064795 + px : 0.017358 + py : 0.032448 + + 12 H s : 0.900379 s : 0.900379 + pz : 0.030567 p : 0.062444 + px : 0.019001 + py : 0.012876 + + 13 H s : 0.905997 s : 0.905997 + pz : 0.033025 p : 0.064829 + px : 0.019029 + py : 0.012774 + + 14 H s : 0.908517 s : 0.908517 + pz : 0.014732 p : 0.068388 + px : 0.020421 + py : 0.033236 + + 15 H s : 0.908435 s : 0.908435 + pz : 0.015823 p : 0.064726 + px : 0.019027 + py : 0.029876 + + 16 H s : 0.909847 s : 0.909847 + pz : 0.032239 p : 0.064692 + px : 0.018324 + py : 0.014128 + + 17 H s : 0.901848 s : 0.901848 + pz : 0.035173 p : 0.064682 + px : 0.016591 + py : 0.012918 + + 18 H s : 0.905902 s : 0.905902 + pz : 0.012059 p : 0.064147 + px : 0.023210 + py : 0.028878 + + 19 H s : 0.908421 s : 0.908421 + pz : 0.014382 p : 0.068542 + px : 0.019754 + py : 0.034406 + + 20 H s : 0.906162 s : 0.906162 + pz : 0.016919 p : 0.071539 + px : 0.017306 + py : 0.037314 + + 21 H s : 0.903968 s : 0.903968 + pz : 0.018296 p : 0.070541 + px : 0.018355 + py : 0.033890 + + + + ***************************** + * 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 6.0301 6.0000 -0.0301 3.9363 3.9363 0.0000 + 1 C 6.0734 6.0000 -0.0734 4.0923 4.0923 0.0000 + 2 C 5.9543 6.0000 0.0457 3.9918 3.9918 -0.0000 + 3 C 6.0376 6.0000 -0.0376 4.0786 4.0786 0.0000 + 4 C 6.0404 6.0000 -0.0404 4.0887 4.0887 0.0000 + 5 C 5.9307 6.0000 0.0693 3.9757 3.9757 0.0000 + 6 C 6.1273 6.0000 -0.1273 4.1247 4.1247 -0.0000 + 7 C 6.0114 6.0000 -0.0114 3.9404 3.9404 -0.0000 + 8 H 0.9850 1.0000 0.0150 0.9870 0.9870 -0.0000 + 9 H 0.9773 1.0000 0.0227 0.9746 0.9746 -0.0000 + 10 H 1.0006 1.0000 -0.0006 0.9829 0.9829 0.0000 + 11 H 0.9966 1.0000 0.0034 0.9960 0.9960 0.0000 + 12 H 0.9783 1.0000 0.0217 0.9797 0.9797 0.0000 + 13 H 0.9857 1.0000 0.0143 0.9828 0.9828 0.0000 + 14 H 0.9786 1.0000 0.0214 0.9915 0.9915 0.0000 + 15 H 0.9879 1.0000 0.0121 0.9782 0.9782 -0.0000 + 16 H 0.9859 1.0000 0.0141 0.9868 0.9868 -0.0000 + 17 H 0.9736 1.0000 0.0264 0.9795 0.9795 0.0000 + 18 H 0.9974 1.0000 0.0026 0.9892 0.9892 0.0000 + 19 H 0.9847 1.0000 0.0153 0.9843 0.9843 0.0000 + 20 H 0.9857 1.0000 0.0143 0.9882 0.9882 -0.0000 + 21 H 0.9774 1.0000 0.0226 0.9752 0.9752 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.9954 B( 0-C , 8-H ) : 0.9420 B( 0-C , 9-H ) : 0.9465 +B( 1-C , 2-C ) : 1.0670 B( 1-C , 10-H ) : 0.9614 B( 2-C , 3-C ) : 1.0839 +B( 2-C , 11-H ) : 0.9274 B( 2-C , 12-H ) : 0.9046 B( 3-C , 4-C ) : 1.0989 +B( 3-C , 13-H ) : 0.9295 B( 3-C , 14-H ) : 0.9292 B( 4-C , 5-C ) : 1.0809 +B( 4-C , 15-H ) : 0.9236 B( 4-C , 16-H ) : 0.9306 B( 5-C , 6-C ) : 1.0636 +B( 5-C , 17-H ) : 0.9120 B( 5-C , 18-H ) : 0.9199 B( 6-C , 7-C ) : 2.0121 +B( 6-C , 19-H ) : 0.9519 B( 7-C , 20-H ) : 0.9385 B( 7-C , 21-H ) : 0.9436 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 2 sec + +Total time .... 2.648 sec +Sum of individual times .... 2.527 sec ( 95.5%) + +SCF preparation .... 0.438 sec ( 16.6%) +Fock matrix formation .... 1.859 sec ( 70.2%) + Startup .... 0.003 sec ( 0.2% of F) + Split-RI-J .... 0.659 sec ( 35.4% of F) + XC integration .... 1.216 sec ( 65.4% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.351 sec ( 28.8% of XC) + Density eval. .... 0.191 sec ( 15.7% of XC) + XC-Functional eval. .... 0.060 sec ( 5.0% of XC) + XC-Potential eval. .... 0.255 sec ( 20.9% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.033 sec ( 1.3%) +Total Energy calculation .... 0.011 sec ( 0.4%) +Population analysis .... 0.012 sec ( 0.4%) +Orbital Transformation .... 0.015 sec ( 0.6%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.085 sec ( 3.2%) +SOSCF solution .... 0.072 sec ( 2.7%) +Finished LeanSCF after 2.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.017423812 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.566205624566 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000371113 -0.000047476 0.000069521 + 2 C : 0.000228481 -0.000133805 0.000170288 + 3 C : 0.000138983 0.000081086 0.000177513 + 4 C : 0.000066420 -0.000045513 -0.000035609 + 5 C : -0.000002636 0.000271601 -0.000036430 + 6 C : -0.000124824 0.000141796 -0.000223453 + 7 C : -0.000286058 -0.000144603 -0.000108249 + 8 C : -0.000420087 -0.000121663 -0.000011827 + 9 H : 0.000095151 -0.000008289 0.000013367 + 10 H : 0.000062899 -0.000021380 0.000007406 + 11 H : 0.000057172 -0.000049719 0.000048671 + 12 H : 0.000051387 0.000015079 0.000033615 + 13 H : 0.000020606 0.000008636 0.000079882 + 14 H : 0.000035947 -0.000007957 -0.000048936 + 15 H : 0.000026982 -0.000040049 0.000019046 + 16 H : -0.000003553 0.000089558 -0.000034306 + 17 H : -0.000010816 0.000074261 0.000024386 + 18 H : -0.000015999 0.000026369 -0.000086785 + 19 H : -0.000036037 0.000038280 -0.000038385 + 20 H : -0.000096509 -0.000071338 -0.000032767 + 21 H : -0.000089029 -0.000020924 0.000002390 + 22 H : -0.000069593 -0.000033952 0.000010660 + +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 ... 0.0009343329 +RMS gradient ... 0.0001150084 +MAX gradient ... 0.0004200872 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.018515202 0.008889288 -0.004307913 + 2 C : -0.025493897 -0.005426629 0.002784727 + 3 C : 0.013313128 0.003064485 -0.018631317 + 4 C : -0.008209928 -0.021476428 0.007885044 + 5 C : 0.002314148 0.000388060 0.008773737 + 6 C : 0.014763123 -0.006628465 -0.000343436 + 7 C : -0.010321050 -0.002072137 0.007839025 + 8 C : -0.007555837 0.012169167 -0.002809485 + 9 H : -0.013742643 -0.008582333 0.004353250 + 10 H : -0.012502016 0.002803378 -0.000051989 + 11 H : 0.007287879 0.013363461 -0.005560064 + 12 H : -0.001136046 -0.006108988 0.000157218 + 13 H : -0.003099979 -0.002412764 0.003640664 + 14 H : 0.001046164 0.007678493 0.001132902 + 15 H : 0.001092871 0.006722210 -0.003415238 + 16 H : -0.004538028 -0.001479809 -0.004249373 + 17 H : -0.002568191 0.000857001 -0.003926231 + 18 H : -0.002981475 -0.002321857 0.000966284 + 19 H : 0.000779195 -0.000773178 0.009774839 + 20 H : 0.002073202 0.006479464 -0.000469854 + 21 H : 0.015790167 -0.010016344 0.000296710 + 22 H : 0.015174009 0.004883925 -0.003839499 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000789872 -0.0004383044 -0.0003362089 + +Norm of the Cartesian gradient ... 0.0686841995 +RMS gradient ... 0.0084544405 +MAX gradient ... 0.0254938971 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.817 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.038 sec ( 4.6%) +RI-J Coulomb gradient .... 0.173 sec ( 21.1%) +XC gradient .... 0.561 sec ( 68.6%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.6 MB +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (2022 redundants) done +Validating the new internal coordinates .... (2022 redundants) done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 22 +Number of internal coordinates .... 93 +Current Energy .... -312.566205625 Eh +Current gradient norm .... 0.068684199 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 .... 0.967133542 +Lowest eigenvalues of augmented Hessian: + -0.018978306 0.012306903 0.012857965 0.013117961 0.014103228 +Length of the computed step .... 0.262909893 +The final length of the internal step .... 0.262909893 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0272624859 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1224372548 RMS(Int)= 1.1281990805 + Iter 5: RMS(Cart)= 0.0000000173 RMS(Int)= 0.0000000108 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0087690217 0.0001000000 NO + MAX gradient 0.0276132500 0.0003000000 NO + RMS step 0.0272624859 0.0020000000 NO + MAX step 0.0654325245 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0346 Max(Angles) 3.54 + Max(Dihed) 3.56 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) 1.3464 -0.006902 0.0049 1.3513 + 2. B(C 2,C 1) 1.4661 -0.026218 0.0282 1.4943 + 3. B(C 3,C 2) 1.5096 -0.021677 0.0272 1.5368 + 4. B(C 4,C 3) 1.5165 -0.015262 0.0196 1.5361 + 5. B(C 5,C 4) 1.5093 -0.027613 0.0346 1.5440 + 6. B(C 6,C 5) 1.4885 -0.016989 0.0198 1.5083 + 7. B(C 7,C 6) 1.3293 -0.023673 0.0157 1.3450 + 8. B(H 8,C 0) 1.0841 -0.012224 0.0167 1.1008 + 9. B(H 9,C 0) 1.0843 -0.010554 0.0144 1.0987 + 10. B(H 10,C 1) 1.0822 -0.015919 0.0216 1.1039 + 11. B(H 11,C 2) 1.1007 -0.005675 0.0082 1.1090 + 12. B(H 12,C 2) 1.1243 0.004085 -0.0064 1.1179 + 13. B(H 13,C 3) 1.1106 -0.001479 0.0022 1.1128 + 14. B(H 14,C 3) 1.0957 -0.007063 0.0101 1.1058 + 15. B(H 15,C 4) 1.1088 -0.001896 0.0028 1.1117 + 16. B(H 16,C 4) 1.1087 -0.001883 0.0028 1.1115 + 17. B(H 17,C 5) 1.1105 -0.001644 0.0025 1.1130 + 18. B(H 18,C 5) 1.1100 -0.001281 0.0019 1.1119 + 19. B(H 19,C 6) 1.0973 -0.004503 0.0064 1.1038 + 20. B(H 20,C 7) 1.0784 -0.015851 0.0212 1.0997 + 21. B(H 21,C 7) 1.0826 -0.012310 0.0167 1.0994 + 22. A(C 1,C 0,H 9) 120.24 -0.002077 0.45 120.69 + 23. A(C 1,C 0,H 8) 115.35 -0.010724 1.74 117.09 + 24. A(H 8,C 0,H 9) 124.41 0.012801 -2.19 122.22 + 25. A(C 0,C 1,H 10) 119.32 0.004742 -0.56 118.76 + 26. A(C 0,C 1,C 2) 120.83 -0.015690 2.15 122.98 + 27. A(C 2,C 1,H 10) 119.85 0.010948 -1.59 118.26 + 28. A(C 3,C 2,H 11) 109.42 0.000548 -0.18 109.24 + 29. A(C 1,C 2,H 11) 109.42 -0.000065 -0.01 109.40 + 30. A(C 1,C 2,H 12) 108.36 -0.000638 0.36 108.72 + 31. A(C 1,C 2,C 3) 114.62 -0.000882 0.31 114.93 + 32. A(H 11,C 2,H 12) 107.83 0.002424 -0.90 106.92 + 33. A(C 3,C 2,H 12) 106.95 -0.001194 0.37 107.32 + 34. A(C 2,C 3,C 4) 107.79 -0.020669 3.54 111.33 + 35. A(H 13,C 3,H 14) 109.50 0.002734 -1.54 107.96 + 36. A(C 4,C 3,H 14) 111.94 0.001768 -0.81 111.13 + 37. A(C 2,C 3,H 14) 113.13 0.010248 -1.87 111.26 + 38. A(C 4,C 3,H 13) 106.53 0.002117 0.64 107.17 + 39. A(C 2,C 3,H 13) 107.66 0.003275 0.26 107.92 + 40. A(H 15,C 4,H 16) 107.23 0.001909 -0.88 106.34 + 41. A(C 5,C 4,H 16) 107.43 -0.002408 0.29 107.72 + 42. A(C 3,C 4,H 16) 112.55 0.008832 -1.34 111.21 + 43. A(C 5,C 4,H 15) 106.73 0.001345 0.39 107.12 + 44. A(C 3,C 4,H 15) 110.60 0.010514 -1.75 108.85 + 45. A(C 3,C 4,C 5) 112.00 -0.020014 3.26 115.27 + 46. A(C 6,C 5,H 18) 106.90 -0.002814 0.62 107.52 + 47. A(C 4,C 5,H 18) 105.78 -0.002858 1.34 107.13 + 48. A(C 6,C 5,H 17) 109.60 0.001850 -0.32 109.28 + 49. A(C 4,C 5,H 17) 112.53 0.010190 -1.88 110.64 + 50. A(C 4,C 5,C 6) 112.00 -0.015375 2.58 114.58 + 51. A(H 17,C 5,H 18) 109.80 0.008697 -2.27 107.53 + 52. A(C 5,C 6,C 7) 122.38 -0.009918 1.34 123.72 + 53. A(C 7,C 6,H 19) 122.04 0.010065 -1.43 120.60 + 54. A(C 5,C 6,H 19) 115.59 -0.000146 0.10 115.68 + 55. A(H 20,C 7,H 21) 125.16 0.014122 -2.39 122.77 + 56. A(C 6,C 7,H 21) 117.57 -0.008022 1.34 118.91 + 57. A(C 6,C 7,H 20) 117.27 -0.006100 1.05 118.32 + 58. D(H 10,C 1,C 0,H 9) -0.00 0.000400 -0.29 -0.29 + 59. D(H 10,C 1,C 0,H 8) -180.00 0.000273 -0.17 -180.17 + 60. D(C 2,C 1,C 0,H 8) -0.00 -0.000631 0.53 0.52 + 61. D(C 2,C 1,C 0,H 9) 180.00 -0.000504 0.40 180.40 + 62. D(C 3,C 2,C 1,C 0) 119.99 0.000934 -0.55 119.44 + 63. D(H 11,C 2,C 1,C 0) -3.34 0.000900 -0.53 -3.86 + 64. D(H 12,C 2,C 1,C 0) -120.66 -0.001603 0.36 -120.30 + 65. D(H 11,C 2,C 1,H 10) 176.66 -0.000009 0.17 176.84 + 66. D(C 3,C 2,C 1,H 10) -60.01 0.000025 0.14 -59.87 + 67. D(H 13,C 3,C 2,H 11) 57.88 -0.004182 1.96 59.84 + 68. D(C 4,C 3,C 2,H 12) 59.86 0.004481 -1.64 58.22 + 69. D(C 4,C 3,C 2,H 11) -56.68 0.001991 -0.68 -57.36 + 70. D(H 13,C 3,C 2,C 1) -65.45 -0.003887 1.90 -63.55 + 71. D(H 13,C 3,C 2,H 12) 174.42 -0.001692 1.00 175.42 + 72. D(C 4,C 3,C 2,C 1) 179.99 0.002286 -0.74 179.26 + 73. D(H 15,C 4,C 3,H 14) -173.87 0.000763 -1.48 -175.35 + 74. D(H 15,C 4,C 3,H 13) -54.21 0.006446 -3.41 -57.62 + 75. D(H 15,C 4,C 3,C 2) 61.10 0.001357 -1.09 60.01 + 76. D(C 5,C 4,C 3,H 14) -54.96 -0.003566 -0.03 -54.98 + 77. D(C 5,C 4,C 3,H 13) 64.71 0.002117 -1.96 62.75 + 78. D(C 5,C 4,C 3,C 2) -179.99 -0.002972 0.36 -179.62 + 79. D(H 17,C 5,C 4,H 15) 57.16 -0.000281 2.26 59.43 + 80. D(H 17,C 5,C 4,C 3) -64.01 -0.002191 2.22 -61.79 + 81. D(C 6,C 5,C 4,H 16) -64.09 -0.000188 1.69 -62.39 + 82. D(C 6,C 5,C 4,H 15) -178.83 -0.001891 2.38 -176.44 + 83. D(H 17,C 5,C 4,H 16) 171.90 0.001423 1.58 173.48 + 84. D(C 6,C 5,C 4,C 3) 60.00 -0.003802 2.33 62.33 + 85. D(H 19,C 6,C 5,C 4) -60.02 -0.001899 -0.80 -60.81 + 86. D(C 7,C 6,C 5,H 18) 4.56 0.009162 -3.56 0.99 + 87. D(C 7,C 6,C 5,H 17) -114.39 -0.000600 -1.04 -115.42 + 88. D(C 7,C 6,C 5,C 4) 119.99 -0.004061 -0.22 119.77 + 89. D(H 19,C 6,C 5,H 17) 65.61 0.001562 -1.62 64.00 + 90. D(H 21,C 7,C 6,H 19) 0.00 -0.001403 0.54 0.54 + 91. D(H 21,C 7,C 6,C 5) -180.00 0.000897 -0.08 -180.08 + 92. D(H 20,C 7,C 6,H 19) -180.00 -0.001370 0.51 -179.49 + 93. D(H 20,C 7,C 6,C 5) 0.00 0.000930 -0.11 -0.11 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.774 %) +Internal coordinates : 0.000 s ( 2.948 %) +B/P matrices and projection : 0.001 s (35.114 %) +Hessian update/contruction : 0.000 s (10.243 %) +Making the step : 0.001 s (30.656 %) +Converting the step to Cartesian: 0.000 s ( 3.685 %) +Storing new data : 0.000 s ( 1.105 %) +Checking convergence : 0.000 s ( 0.958 %) +Final printing : 0.000 s (14.480 %) +Total time : 0.003 s + +Time for energy+gradient : 6.172 s +Time for complete geometry iter : 6.749 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.916208 -0.500743 1.199680 + C 2.598745 -0.717566 1.407426 + C 1.548603 0.300430 1.101032 + C 0.505698 -0.137664 0.060748 + C -0.541348 0.960963 -0.176440 + C -1.641597 0.611811 -1.201804 + C -2.507014 -0.562270 -0.817594 + C -3.838430 -0.483247 -0.644248 + H 4.204767 0.480927 0.793642 + H 4.656103 -1.278889 1.432586 + H 2.278376 -1.693681 1.811240 + H 2.032756 1.238242 0.760576 + H 0.997580 0.542098 2.043188 + H 1.034263 -0.300155 -0.904927 + H 0.025237 -1.090344 0.351139 + H -0.025998 1.873649 -0.546846 + H -1.043197 1.248929 0.772632 + H -1.198078 0.428965 -2.206121 + H -2.303583 1.501284 -1.285557 + H -1.979947 -1.523763 -0.690745 + H -4.326316 0.491651 -0.788423 + H -4.392828 -1.390630 -0.365088 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.400561 -0.946267 2.267066 + 1 C 6.0000 0 12.011 4.910916 -1.356002 2.659650 + 2 C 6.0000 0 12.011 2.926435 0.567730 2.080648 + 3 C 6.0000 0 12.011 0.955631 -0.260148 0.114798 + 4 C 6.0000 0 12.011 -1.022999 1.815956 -0.333423 + 5 C 6.0000 0 12.011 -3.102168 1.156155 -2.271081 + 6 C 6.0000 0 12.011 -4.737570 -1.062537 -1.545028 + 7 C 6.0000 0 12.011 -7.253582 -0.913204 -1.217453 + 8 H 1.0000 0 1.008 7.945858 0.908821 1.499766 + 9 H 1.0000 0 1.008 8.798760 -2.416750 2.707196 + 10 H 1.0000 0 1.008 4.305508 -3.200593 3.422748 + 11 H 1.0000 0 1.008 3.841352 2.339938 1.437280 + 12 H 1.0000 0 1.008 1.885152 1.024417 3.861065 + 13 H 1.0000 0 1.008 1.954475 -0.567210 -1.710064 + 14 H 1.0000 0 1.008 0.047690 -2.060452 0.663557 + 15 H 1.0000 0 1.008 -0.049129 3.540684 -1.033389 + 16 H 1.0000 0 1.008 -1.971357 2.360134 1.460062 + 17 H 1.0000 0 1.008 -2.264039 0.810626 -4.168964 + 18 H 1.0000 0 1.008 -4.353141 2.837016 -2.429351 + 19 H 1.0000 0 1.008 -3.741557 -2.879495 -1.305319 + 20 H 1.0000 0 1.008 -8.175553 0.929086 -1.489903 + 21 H 1.0000 0 1.008 -8.301243 -2.627909 -0.689916 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.351251418684 0.00000000 0.00000000 + C 2 1 0 1.494319510423 122.98006527 0.00000000 + C 3 2 1 1.536803729273 114.92911761 119.43878590 + C 4 3 2 1.536081160907 111.29735292 179.24449318 + C 5 4 3 1.543964671433 115.24876756 180.38346859 + C 6 5 4 1.508320897155 114.56534081 62.30690667 + C 7 6 5 1.344976818734 123.71573011 119.78427012 + H 1 2 3 1.100821809306 117.08918821 0.52691144 + H 1 2 3 1.098727532723 120.68644149 180.39917636 + H 2 1 3 1.103858238391 118.75746940 179.30384898 + H 3 2 1 1.108966214771 109.40482057 356.14046046 + H 3 2 1 1.117894440959 108.71509615 239.70323464 + H 4 3 2 1.112794787128 107.86105510 296.46276821 + H 4 3 2 1.105788961984 111.26555485 54.70390954 + H 5 4 3 1.111658043414 108.82350481 60.04896124 + H 5 4 3 1.111536998606 111.17399814 303.27103060 + H 6 5 4 1.113010971922 110.63662783 298.21062954 + H 6 5 4 1.111936463067 107.06020337 181.36026992 + H 7 6 5 1.103793065829 115.68038113 299.19134961 + H 8 7 6 1.099656491399 118.31956245 359.89081543 + H 8 7 6 1.099377826214 118.90980829 179.92109595 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.553495119386 0.00000000 0.00000000 + C 2 1 0 2.823854631274 122.98006527 0.00000000 + C 3 2 1 2.904138169914 114.92911761 119.43878590 + C 4 3 2 2.902772713590 111.29735292 179.24449318 + C 5 4 3 2.917670389458 115.24876756 180.38346859 + C 6 5 4 2.850313417693 114.56534081 62.30690667 + C 7 6 5 2.541637843880 123.71573011 119.78427012 + H 1 2 3 2.080251741835 117.08918821 0.52691144 + H 1 2 3 2.076294132646 120.68644149 180.39917636 + H 2 1 3 2.085989761232 118.75746940 179.30384898 + H 3 2 1 2.095642437689 109.40482057 356.14046046 + H 3 2 1 2.112514340045 108.71509615 239.70323464 + H 4 3 2 2.102877390927 107.86105510 296.46276821 + H 4 3 2 2.089638300064 111.26555485 54.70390954 + H 5 4 3 2.100729256624 108.82350481 60.04896124 + H 5 4 3 2.100500515087 111.17399814 303.27103060 + H 6 5 4 2.103285920983 110.63662783 298.21062954 + H 6 5 4 2.101255393518 107.06020337 181.36026992 + H 7 6 5 2.085866602939 115.68038113 299.19134961 + H 8 7 6 2.078049610133 118.31956245 359.89081543 + H 8 7 6 2.077523009250 118.90980829 179.92109595 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3591 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 8998 + la=0 lb=0: 1244 shell pairs + la=1 lb=0: 1372 shell pairs + la=1 lb=1: 397 shell pairs + la=2 lb=0: 353 shell pairs + la=2 lb=1: 197 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.11 + MB left = 4087.89 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.657618031623 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.345e-03 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 93094 +Total number of batches ... 1467 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4232 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 23.9 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: 10.8 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 -312.5570869615555125 0.00e+00 9.32e-04 3.72e-03 1.38e-02 0.700 0.3 + 2 -312.5581068218801306 -1.02e-03 8.41e-04 3.37e-03 1.06e-02 0.700 0.3 + ***Turning on AO-DIIS*** + 3 -312.5588673956527259 -7.61e-04 6.43e-04 2.52e-03 7.64e-03 0.700 0.1 + 4 -312.5594004989126802 -5.33e-04 1.57e-03 6.16e-03 5.41e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -312.5606471382506584 -1.25e-03 7.39e-05 5.88e-04 4.66e-04 0.4 + *** Restarting incremental Fock matrix formation *** + 6 -312.5606482903107803 -1.15e-06 6.29e-05 5.97e-04 6.14e-05 0.1 + 7 -312.5606480409349501 2.49e-07 3.33e-05 3.65e-04 1.08e-04 0.2 + 8 -312.5606486891875306 -6.48e-07 1.83e-05 2.48e-04 5.16e-05 0.2 + 9 -312.5606485786659618 1.11e-07 1.33e-05 1.75e-04 1.12e-04 0.3 + 10 -312.5606487117835854 -1.33e-07 1.65e-06 1.72e-05 1.58e-06 0.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 10 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.56064871079803 Eh -8505.20765 eV + +Components: +Nuclear Repulsion : 341.65761803162280 Eh 9296.97644 eV +Electronic Energy : -654.21826674242084 Eh -17802.18408 eV +One Electron Energy: -1096.28915310675529 Eh -29831.54446 eV +Two Electron Energy: 442.07088636433446 Eh 12029.36038 eV + +Virial components: +Potential Energy : -621.21924352593157 Eh -16904.23501 eV +Kinetic Energy : 308.65859481513354 Eh 8399.02736 eV +Virial Ratio : 2.01264197388704 + +DFT components: +N(Alpha) : 30.999970330251 electrons +N(Beta) : 30.999970330251 electrons +N(Total) : 61.999940660503 electrons +E(X) : -45.988521867985 Eh +E(C) : -2.008372620789 Eh +E(XC) : -47.996894488775 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3312e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.7220e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6465e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 4.6605e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5789e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.1652e-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: 10.9 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016885020 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.577533730564 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000363101 -0.000052436 0.000063388 + 2 C : 0.000213561 -0.000126339 0.000160618 + 3 C : 0.000115748 0.000079350 0.000166684 + 4 C : 0.000075086 -0.000035847 -0.000024829 + 5 C : -0.000000807 0.000261901 -0.000033163 + 6 C : -0.000113338 0.000137929 -0.000216003 + 7 C : -0.000287511 -0.000145841 -0.000109395 + 8 C : -0.000393349 -0.000117566 -0.000009189 + 9 H : 0.000090833 -0.000006955 0.000009580 + 10 H : 0.000060829 -0.000021482 0.000006186 + 11 H : 0.000054601 -0.000049776 0.000047233 + 12 H : 0.000047357 0.000019131 0.000031872 + 13 H : 0.000016279 0.000009962 0.000076901 + 14 H : 0.000035076 -0.000007889 -0.000048204 + 15 H : 0.000028115 -0.000040050 0.000021352 + 16 H : -0.000005340 0.000084121 -0.000031834 + 17 H : -0.000011299 0.000071211 0.000026494 + 18 H : -0.000015128 0.000024318 -0.000084197 + 19 H : -0.000031623 0.000038380 -0.000037414 + 20 H : -0.000093110 -0.000073533 -0.000029632 + 21 H : -0.000085663 -0.000018100 0.000003347 + 22 H : -0.000063418 -0.000030489 0.000010205 + +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 ... 0.0008965940 +RMS gradient ... 0.0001103631 +MAX gradient ... 0.0003933487 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.014749670 0.002677472 -0.002099552 + 2 C : -0.011872846 -0.000868524 0.002978295 + 3 C : 0.007673002 0.003274121 -0.006034578 + 4 C : -0.002597425 -0.012146092 0.005624678 + 5 C : 0.002473423 0.003148786 0.004927272 + 6 C : 0.005076063 -0.000854825 -0.005734555 + 7 C : -0.004201929 -0.005359372 0.003206547 + 8 C : -0.011098004 0.005103644 -0.000469698 + 9 H : -0.007864456 0.001110779 0.000322721 + 10 H : -0.004081800 -0.002536061 0.001149425 + 11 H : 0.002696257 0.000671462 -0.000405634 + 12 H : -0.000019595 -0.001574559 -0.000424008 + 13 H : -0.001286261 -0.001228517 0.000911462 + 14 H : 0.000804934 0.005079146 -0.000313630 + 15 H : 0.000138452 0.002482741 -0.001596070 + 16 H : -0.001106480 -0.000532640 -0.001988339 + 17 H : -0.001509912 0.001159080 -0.001797907 + 18 H : -0.002057863 -0.000326694 -0.000239483 + 19 H : -0.000968127 0.000097984 0.004055905 + 20 H : 0.001848565 0.002333457 -0.000661843 + 21 H : 0.006795605 0.001450162 -0.001324467 + 22 H : 0.006408726 -0.003161551 -0.000086543 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000203422 -0.0004581665 -0.0002480745 + +Norm of the Cartesian gradient ... 0.0354875943 +RMS gradient ... 0.0043682209 +MAX gradient ... 0.0147496701 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.788 sec + +Densities .... 0.001 sec ( 0.1%) +One electron gradient .... 0.035 sec ( 4.4%) +RI-J Coulomb gradient .... 0.170 sec ( 21.6%) +XC gradient .... 0.543 sec ( 68.9%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22 +Number of internal coordinates .... 93 +Current Energy .... -312.577533731 Eh +Current gradient norm .... 0.035487594 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 .... 0.985741287 +Lowest eigenvalues of augmented Hessian: + -0.003213824 0.012313641 0.012861290 0.013050898 0.014058327 +Length of the computed step .... 0.170701979 +The final length of the internal step .... 0.170701979 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0177009707 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0474126192 RMS(Int)= 0.0177572322 + Iter 5: RMS(Cart)= 0.0000000103 RMS(Int)= 0.0000000090 +done +Storing new coordinates .... done +The predicted energy change is .... -0.001653736 +Previously predicted energy change .... -0.010145059 +Actually observed energy change .... -0.011328106 +Ratio of predicted to observed change .... 1.116613143 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0113281060 0.0000050000 NO + RMS gradient 0.0025868542 0.0001000000 NO + MAX gradient 0.0097066637 0.0003000000 NO + RMS step 0.0177009707 0.0020000000 NO + MAX step 0.0526778081 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0093 Max(Angles) 2.40 + Max(Dihed) 3.02 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) 1.3513 0.003040 -0.0023 1.3489 + 2. B(C 2,C 1) 1.4943 -0.004804 0.0093 1.5036 + 3. B(C 3,C 2) 1.5368 -0.002014 0.0057 1.5425 + 4. B(C 4,C 3) 1.5361 0.001066 -0.0001 1.5359 + 5. B(C 5,C 4) 1.5440 -0.000298 0.0035 1.5474 + 6. B(C 6,C 5) 1.5083 0.000042 0.0016 1.5100 + 7. B(C 7,C 6) 1.3450 -0.002125 0.0033 1.3483 + 8. B(H 8,C 0) 1.1008 -0.001185 0.0036 1.1044 + 9. B(H 9,C 0) 1.0987 -0.000711 0.0025 1.1012 + 10. B(H 10,C 1) 1.1039 -0.001528 0.0046 1.1084 + 11. B(H 11,C 2) 1.1090 -0.001208 0.0030 1.1120 + 12. B(H 12,C 2) 1.1179 0.001135 -0.0029 1.1150 + 13. B(H 13,C 3) 1.1128 -0.000087 0.0004 1.1132 + 14. B(H 14,C 3) 1.1058 -0.002619 0.0058 1.1116 + 15. B(H 15,C 4) 1.1117 -0.000289 0.0008 1.1125 + 16. B(H 16,C 4) 1.1115 -0.000552 0.0013 1.1129 + 17. B(H 17,C 5) 1.1130 -0.000553 0.0013 1.1143 + 18. B(H 18,C 5) 1.1119 0.000350 -0.0005 1.1114 + 19. B(H 19,C 6) 1.1038 -0.001225 0.0029 1.1067 + 20. B(H 20,C 7) 1.0997 -0.001559 0.0046 1.1042 + 21. B(H 21,C 7) 1.0994 -0.000640 0.0026 1.1019 + 22. A(C 1,C 0,H 9) 120.69 -0.001304 0.43 121.11 + 23. A(C 1,C 0,H 8) 117.09 -0.007523 1.77 118.86 + 24. A(H 8,C 0,H 9) 122.22 0.008827 -2.20 120.03 + 25. A(C 0,C 1,H 10) 118.76 0.001117 -0.17 118.59 + 26. A(C 0,C 1,C 2) 122.98 -0.007152 1.49 124.47 + 27. A(C 2,C 1,H 10) 118.26 0.006036 -1.32 116.94 + 28. A(C 3,C 2,H 11) 109.24 -0.000861 0.05 109.29 + 29. A(C 1,C 2,H 11) 109.40 -0.000987 0.10 109.50 + 30. A(C 1,C 2,H 12) 108.72 -0.001130 0.39 109.10 + 31. A(C 1,C 2,C 3) 114.93 0.003228 -0.58 114.35 + 32. A(H 11,C 2,H 12) 106.92 0.001373 -0.48 106.44 + 33. A(C 3,C 2,H 12) 107.32 -0.001711 0.53 107.84 + 34. A(C 2,C 3,C 4) 111.30 -0.004019 1.32 112.61 + 35. A(H 13,C 3,H 14) 107.97 0.001638 -1.07 106.89 + 36. A(C 4,C 3,H 14) 111.13 0.000316 -0.60 110.54 + 37. A(C 2,C 3,H 14) 111.27 0.003114 -1.30 109.97 + 38. A(C 4,C 3,H 13) 107.11 -0.000968 1.17 108.28 + 39. A(C 2,C 3,H 13) 107.86 -0.000075 0.65 108.51 + 40. A(H 15,C 4,H 16) 106.33 0.000575 -0.11 106.22 + 41. A(C 5,C 4,H 16) 107.69 -0.002453 0.45 108.14 + 42. A(C 3,C 4,H 16) 111.17 0.002258 -0.90 110.27 + 43. A(C 5,C 4,H 15) 107.14 -0.001395 0.67 107.82 + 44. A(C 3,C 4,H 15) 108.82 0.000992 -0.33 108.49 + 45. A(C 3,C 4,C 5) 115.25 -0.000053 0.26 115.51 + 46. A(C 6,C 5,H 18) 107.47 -0.003010 1.07 108.54 + 47. A(C 4,C 5,H 18) 107.06 -0.001963 1.20 108.26 + 48. A(C 6,C 5,H 17) 109.31 -0.000967 -0.18 109.12 + 49. A(C 4,C 5,H 17) 110.64 0.003227 -1.34 109.30 + 50. A(C 4,C 5,C 6) 114.57 -0.000740 0.34 114.90 + 51. A(H 17,C 5,H 18) 107.50 0.003558 -1.01 106.49 + 52. A(C 5,C 6,C 7) 123.72 -0.004143 0.85 124.57 + 53. A(C 7,C 6,H 19) 120.60 0.004984 -1.08 119.52 + 54. A(C 5,C 6,H 19) 115.68 -0.000837 0.23 115.91 + 55. A(H 20,C 7,H 21) 122.77 0.009707 -2.40 120.37 + 56. A(C 6,C 7,H 21) 118.91 -0.005082 1.26 120.17 + 57. A(C 6,C 7,H 20) 118.32 -0.004624 1.14 119.46 + 58. D(H 10,C 1,C 0,H 9) -0.30 0.000247 -0.32 -0.62 + 59. D(H 10,C 1,C 0,H 8) 179.83 0.000085 -0.04 179.79 + 60. D(C 2,C 1,C 0,H 8) 0.53 -0.000056 -0.02 0.50 + 61. D(C 2,C 1,C 0,H 9) -179.60 0.000106 -0.31 -179.91 + 62. D(C 3,C 2,C 1,C 0) 119.44 0.000433 -0.36 119.08 + 63. D(H 11,C 2,C 1,C 0) -3.86 0.000002 -0.09 -3.94 + 64. D(H 12,C 2,C 1,C 0) -120.30 -0.000458 0.22 -120.08 + 65. D(H 11,C 2,C 1,H 10) 176.83 -0.000107 -0.07 176.76 + 66. D(C 3,C 2,C 1,H 10) -59.87 0.000325 -0.35 -60.22 + 67. D(H 13,C 3,C 2,H 11) 59.85 -0.001831 1.69 61.54 + 68. D(C 4,C 3,C 2,H 12) 58.21 0.001906 -0.96 57.26 + 69. D(C 4,C 3,C 2,H 11) -57.37 0.001649 -0.70 -58.07 + 70. D(H 13,C 3,C 2,C 1) -63.54 -0.002190 1.94 -61.59 + 71. D(H 13,C 3,C 2,H 12) 175.43 -0.001574 1.43 176.86 + 72. D(C 4,C 3,C 2,C 1) 179.24 0.001291 -0.45 178.80 + 73. D(H 15,C 4,C 3,H 14) -175.34 0.000886 -2.11 -177.45 + 74. D(H 15,C 4,C 3,H 13) -57.62 0.002455 -3.02 -60.64 + 75. D(H 15,C 4,C 3,C 2) 60.05 -0.000436 -0.99 59.05 + 76. D(C 5,C 4,C 3,H 14) -55.00 -0.000214 -1.32 -56.33 + 77. D(C 5,C 4,C 3,H 13) 62.71 0.001355 -2.23 60.48 + 78. D(C 5,C 4,C 3,C 2) -179.62 -0.001536 -0.21 -179.83 + 79. D(H 17,C 5,C 4,H 15) 59.46 -0.000249 1.49 60.96 + 80. D(H 17,C 5,C 4,C 3) -61.79 -0.000456 1.29 -60.50 + 81. D(C 6,C 5,C 4,H 16) -62.42 -0.000698 0.88 -61.53 + 82. D(C 6,C 5,C 4,H 15) -176.44 0.000494 0.47 -175.97 + 83. D(H 17,C 5,C 4,H 16) 173.49 -0.001442 1.91 175.40 + 84. D(C 6,C 5,C 4,C 3) 62.31 0.000288 0.26 62.57 + 85. D(H 19,C 6,C 5,C 4) -60.81 -0.001534 -0.05 -60.86 + 86. D(C 7,C 6,C 5,H 18) 0.96 0.003042 -2.65 -1.68 + 87. D(C 7,C 6,C 5,H 17) -115.41 0.000989 -1.96 -117.38 + 88. D(C 7,C 6,C 5,C 4) 119.78 -0.001971 -0.33 119.45 + 89. D(H 19,C 6,C 5,H 17) 63.99 0.001426 -1.69 62.30 + 90. D(H 21,C 7,C 6,H 19) 0.54 -0.000085 -0.35 0.19 + 91. D(H 21,C 7,C 6,C 5) 179.92 0.000336 -0.05 179.87 + 92. D(H 20,C 7,C 6,H 19) -179.49 -0.000189 -0.19 -179.68 + 93. D(H 20,C 7,C 6,C 5) -0.11 0.000233 0.11 0.00 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.645 %) +Internal coordinates : 0.000 s ( 0.873 %) +B/P matrices and projection : 0.001 s (36.153 %) +Hessian update/contruction : 0.000 s (11.077 %) +Making the step : 0.001 s (31.259 %) +Converting the step to Cartesian: 0.000 s ( 3.225 %) +Storing new data : 0.000 s ( 0.948 %) +Checking convergence : 0.000 s ( 1.214 %) +Final printing : 0.000 s (14.605 %) +Total time : 0.003 s + +Time for energy+gradient : 6.264 s +Time for complete geometry iter : 6.852 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.928714 -0.539835 1.190807 + C 2.606923 -0.707872 1.401022 + C 1.560320 0.332307 1.112064 + C 0.507337 -0.097391 0.070029 + C -0.557625 0.982674 -0.171659 + C -1.652507 0.619792 -1.203197 + C -2.511165 -0.564343 -0.828306 + C -3.847179 -0.515731 -0.653709 + H 4.285906 0.423897 0.786700 + H 4.647950 -1.341264 1.421326 + H 2.253013 -1.678168 1.803418 + H 2.052514 1.269640 0.771969 + H 1.023755 0.582462 2.056892 + H 1.027164 -0.294791 -0.894294 + H 0.031239 -1.052147 0.382158 + H -0.048889 1.906328 -0.526106 + H -1.058397 1.251518 0.785119 + H -1.177360 0.427879 -2.192702 + H -2.311224 1.505023 -1.336087 + H -1.979035 -1.526159 -0.699997 + H -4.377800 0.443381 -0.787392 + H -4.403654 -1.427202 -0.381958 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.424194 -1.020141 2.250299 + 1 C 6.0000 0 12.011 4.926370 -1.337684 2.647549 + 2 C 6.0000 0 12.011 2.948578 0.627968 2.101497 + 3 C 6.0000 0 12.011 0.958728 -0.184043 0.132336 + 4 C 6.0000 0 12.011 -1.053758 1.856984 -0.324389 + 5 C 6.0000 0 12.011 -3.122786 1.171237 -2.273713 + 6 C 6.0000 0 12.011 -4.745415 -1.066454 -1.565272 + 7 C 6.0000 0 12.011 -7.270114 -0.974590 -1.235331 + 8 H 1.0000 0 1.008 8.099189 0.801050 1.486647 + 9 H 1.0000 0 1.008 8.783352 -2.534621 2.685917 + 10 H 1.0000 0 1.008 4.257577 -3.171278 3.407967 + 11 H 1.0000 0 1.008 3.878689 2.399272 1.458810 + 12 H 1.0000 0 1.008 1.934617 1.100693 3.886962 + 13 H 1.0000 0 1.008 1.941059 -0.557073 -1.689972 + 14 H 1.0000 0 1.008 0.059034 -1.988270 0.722174 + 15 H 1.0000 0 1.008 -0.092386 3.602438 -0.994197 + 16 H 1.0000 0 1.008 -2.000080 2.365026 1.483659 + 17 H 1.0000 0 1.008 -2.224888 0.808575 -4.143606 + 18 H 1.0000 0 1.008 -4.367581 2.844081 -2.524839 + 19 H 1.0000 0 1.008 -3.739834 -2.884022 -1.322802 + 20 H 1.0000 0 1.008 -8.272843 0.837869 -1.487955 + 21 H 1.0000 0 1.008 -8.321701 -2.697021 -0.721795 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.348910678397 0.00000000 0.00000000 + C 2 1 0 1.503610697053 124.46753690 0.00000000 + C 3 2 1 1.542481868114 114.34810986 119.07672070 + C 4 3 2 1.535935257522 112.56540078 178.77925878 + C 5 4 3 1.547424184594 115.50450520 180.20825814 + C 6 5 4 1.509970713185 114.88211431 62.55236051 + C 7 6 5 1.348250337360 124.56729182 119.47995019 + H 1 2 3 1.104386371820 118.85918799 0.50328811 + H 1 2 3 1.101238593313 121.11150093 180.09432975 + H 2 1 3 1.108444155426 118.58664178 179.28697289 + H 3 2 1 1.111986203383 109.50046130 356.05633249 + H 3 2 1 1.114979224329 109.10657311 239.92296143 + H 4 3 2 1.113151801774 108.41186911 298.42431551 + H 4 3 2 1.111598997048 109.99627485 55.00473327 + H 5 4 3 1.112467191819 108.47582155 59.09548359 + H 5 4 3 1.112867136906 110.27913250 303.16989253 + H 6 5 4 1.114322761297 109.30729294 299.49619768 + H 6 5 4 1.111396443467 108.19685366 183.92563822 + H 7 6 5 1.106668894985 115.90729166 299.15437433 + H 8 7 6 1.104230966498 119.45979848 0.00000000 + H 8 7 6 1.101949799924 120.16692135 179.86355768 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.549071761292 0.00000000 0.00000000 + C 2 1 0 2.841412429465 124.46753690 0.00000000 + C 3 2 1 2.914868297274 114.34810986 119.07672070 + C 4 3 2 2.902496996150 112.56540078 178.77925878 + C 5 4 3 2.924207921890 115.50450520 180.20825814 + C 6 5 4 2.853431118162 114.88211431 62.55236051 + C 7 6 5 2.547823897577 124.56729182 119.47995019 + H 1 2 3 2.086987788775 118.85918799 0.50328811 + H 1 2 3 2.081039349466 121.11150093 180.09432975 + H 2 1 3 2.094655888501 118.58664178 179.28697289 + H 3 2 1 2.101349389094 109.50046130 356.05633249 + H 3 2 1 2.107005378993 109.10657311 239.92296143 + H 4 3 2 2.103552050834 108.41186911 298.42431551 + H 4 3 2 2.100617675162 109.99627485 55.00473327 + H 5 4 3 2.102258325509 108.47582155 59.09548359 + H 5 4 3 2.103014112194 110.27913250 303.16989253 + H 6 5 4 2.105764843646 109.30729294 299.49619768 + H 6 5 4 2.100234904366 108.19685366 183.92563822 + H 7 6 5 2.091301132451 115.90729166 299.15437433 + H 8 7 6 2.086694115276 119.45979848 0.00000000 + H 8 7 6 2.082383335185 120.16692135 179.86355768 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3582 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 8959 + la=0 lb=0: 1240 shell pairs + la=1 lb=0: 1370 shell pairs + la=1 lb=1: 395 shell pairs + la=2 lb=0: 353 shell pairs + la=2 lb=1: 196 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.10 + MB left = 4087.90 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 340.404468026492 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.368e-03 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 93130 +Total number of batches ... 1466 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4233 +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: 23.9 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: 10.8 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 -312.5615365175896727 0.00e+00 4.38e-04 4.21e-03 1.69e-02 0.700 0.1 + 2 -312.5619548335151308 -4.18e-04 3.97e-04 3.73e-03 1.30e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -312.5622696476286251 -3.15e-04 3.06e-04 2.78e-03 9.36e-03 0.700 0.2 + 4 -312.5624915087692557 -2.22e-04 7.46e-04 6.64e-03 6.63e-03 0.000 0.2 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -312.5630112089724548 -5.20e-04 2.58e-05 1.38e-04 8.15e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -312.5630113600059872 -1.51e-07 2.01e-05 1.72e-04 2.08e-05 0.1 + 7 -312.5630113477679402 1.22e-08 9.80e-06 9.20e-05 2.30e-05 0.1 + 8 -312.5630114027387094 -5.50e-08 5.52e-06 6.85e-05 1.27e-05 0.1 + 9 -312.5630113970506159 5.69e-09 3.56e-06 4.81e-05 2.57e-05 0.2 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.56301140744250 Eh -8505.27194 eV + +Components: +Nuclear Repulsion : 340.40446802649245 Eh 9262.87649 eV +Electronic Energy : -652.96747943393495 Eh -17768.14843 eV +One Electron Energy: -1093.79730774114705 Eh -29763.73790 eV +Two Electron Energy: 440.82982830721210 Eh 11995.58947 eV + +Virial components: +Potential Energy : -621.13580797922168 Eh -16901.96461 eV +Kinetic Energy : 308.57279657177918 Eh 8396.69267 eV +Virial Ratio : 2.01293119445393 + +DFT components: +N(Alpha) : 30.999973941971 electrons +N(Beta) : 30.999973941971 electrons +N(Total) : 61.999947883942 electrons +E(X) : -45.968494001296 Eh +E(C) : -2.006515797459 Eh +E(XC) : -47.975009798755 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.6881e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.8087e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.5576e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 8.1493e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.5724e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.4110e-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: 11.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016794485 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.579805892672 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.6 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000362984 -0.000062647 0.000060714 + 2 C : 0.000210219 -0.000126059 0.000157578 + 3 C : 0.000112723 0.000082796 0.000167049 + 4 C : 0.000074697 -0.000028605 -0.000020264 + 5 C : -0.000004468 0.000262618 -0.000031508 + 6 C : -0.000108851 0.000136794 -0.000215938 + 7 C : -0.000284188 -0.000148214 -0.000111005 + 8 C : -0.000390146 -0.000124937 -0.000009095 + 9 H : 0.000089271 -0.000007953 0.000007362 + 10 H : 0.000059956 -0.000022610 0.000005624 + 11 H : 0.000054525 -0.000049908 0.000047046 + 12 H : 0.000046635 0.000021987 0.000031463 + 13 H : 0.000016347 0.000012338 0.000077017 + 14 H : 0.000036000 -0.000006050 -0.000047931 + 15 H : 0.000028685 -0.000035878 0.000023206 + 16 H : -0.000006314 0.000084058 -0.000030444 + 17 H : -0.000012424 0.000071321 0.000026757 + 18 H : -0.000015148 0.000024411 -0.000083015 + 19 H : -0.000030692 0.000040258 -0.000038389 + 20 H : -0.000092584 -0.000074540 -0.000029975 + 21 H : -0.000084930 -0.000018384 0.000003754 + 22 H : -0.000062296 -0.000030796 0.000009993 + +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 ... 0.0008933807 +RMS gradient ... 0.0001099676 +MAX gradient ... 0.0003901460 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.008797054 -0.000256954 -0.000861474 + 2 C : -0.004068864 0.000055436 0.001406891 + 3 C : 0.002592424 0.001994407 -0.000544432 + 4 C : -0.000972851 -0.004323163 0.002232172 + 5 C : 0.001739206 0.001657202 0.001716177 + 6 C : 0.001658284 0.000688838 -0.003225718 + 7 C : -0.000800224 -0.003353000 0.001206690 + 8 C : -0.009073289 0.001399165 0.000329464 + 9 H : -0.004013805 0.002278857 -0.000438920 + 10 H : -0.001696416 -0.002072252 0.001044606 + 11 H : 0.000990343 -0.001414331 0.000454495 + 12 H : 0.000212126 -0.000037624 -0.000520022 + 13 H : -0.000371672 -0.000345161 -0.000231368 + 14 H : 0.000435227 0.002762089 -0.000537052 + 15 H : -0.000656725 -0.000053712 -0.000442106 + 16 H : 0.000151006 -0.000307500 -0.001028145 + 17 H : -0.001067706 0.000658913 -0.000634522 + 18 H : -0.001034909 0.000360913 -0.000352056 + 19 H : -0.000462532 0.000190002 0.001355495 + 20 H : 0.001568892 0.000231577 -0.000157854 + 21 H : 0.003101026 0.002697694 -0.001024503 + 22 H : 0.002973405 -0.002811397 0.000252182 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000433611 -0.0005679685 -0.0001600856 + +Norm of the Cartesian gradient ... 0.0184008565 +RMS gradient ... 0.0022649889 +MAX gradient ... 0.0090732890 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.864 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.040 sec ( 4.6%) +RI-J Coulomb gradient .... 0.178 sec ( 20.6%) +XC gradient .... 0.597 sec ( 69.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22 +Number of internal coordinates .... 93 +Current Energy .... -312.579805893 Eh +Current gradient norm .... 0.018400856 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 .... 0.983000541 +Lowest eigenvalues of augmented Hessian: + -0.001542767 0.011897747 0.012827953 0.012919639 0.013817244 +Length of the computed step .... 0.186777780 +The final length of the internal step .... 0.186777780 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0193679535 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0437652448 RMS(Int)= 0.9167108235 + Iter 5: RMS(Cart)= 0.0000000074 RMS(Int)= 0.0000000066 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000798294 +Previously predicted energy change .... -0.001653736 +Actually observed energy change .... -0.002272162 +Ratio of predicted to observed change .... 1.373956905 +New trust radius .... 0.450000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0022721621 0.0000050000 NO + RMS gradient 0.0014795816 0.0001000000 NO + MAX gradient 0.0056429550 0.0003000000 NO + RMS step 0.0193679535 0.0020000000 NO + MAX step 0.0594243002 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0038 Max(Angles) 2.43 + Max(Dihed) 3.40 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) 1.3489 0.003068 -0.0038 1.3451 + 2. B(C 2,C 1) 1.5036 0.001286 0.0021 1.5057 + 3. B(C 3,C 2) 1.5425 0.001922 -0.0007 1.5418 + 4. B(C 4,C 3) 1.5359 0.002101 -0.0031 1.5328 + 5. B(C 5,C 4) 1.5474 0.002669 -0.0022 1.5453 + 6. B(C 6,C 5) 1.5100 0.002874 -0.0038 1.5061 + 7. B(C 7,C 6) 1.3483 0.002966 -0.0013 1.3470 + 8. B(H 8,C 0) 1.1044 0.000856 0.0001 1.1045 + 9. B(H 9,C 0) 1.1012 0.000618 0.0003 1.1015 + 10. B(H 10,C 1) 1.1084 0.001083 0.0003 1.1087 + 11. B(H 11,C 2) 1.1120 0.000223 0.0008 1.1128 + 12. B(H 12,C 2) 1.1150 -0.000098 -0.0009 1.1141 + 13. B(H 13,C 3) 1.1132 0.000179 -0.0002 1.1129 + 14. B(H 14,C 3) 1.1116 0.000203 0.0016 1.1132 + 15. B(H 15,C 4) 1.1125 0.000141 0.0000 1.1125 + 16. B(H 16,C 4) 1.1129 0.000095 0.0003 1.1131 + 17. B(H 17,C 5) 1.1143 -0.000194 0.0010 1.1153 + 18. B(H 18,C 5) 1.1114 0.000264 -0.0007 1.1107 + 19. B(H 19,C 6) 1.1067 0.000536 -0.0002 1.1065 + 20. B(H 20,C 7) 1.1042 0.000975 0.0005 1.1047 + 21. B(H 21,C 7) 1.1019 0.000890 -0.0001 1.1018 + 22. A(C 1,C 0,H 9) 121.11 -0.000716 0.42 121.53 + 23. A(C 1,C 0,H 8) 118.86 -0.004398 1.80 120.66 + 24. A(H 8,C 0,H 9) 120.03 0.005113 -2.22 117.81 + 25. A(C 0,C 1,H 10) 118.59 -0.000170 0.01 118.60 + 26. A(C 0,C 1,C 2) 124.47 -0.002633 1.15 125.62 + 27. A(C 2,C 1,H 10) 116.94 0.002803 -1.17 115.78 + 28. A(C 3,C 2,H 11) 109.29 -0.000907 0.24 109.53 + 29. A(C 1,C 2,H 11) 109.50 -0.000762 0.18 109.68 + 30. A(C 1,C 2,H 12) 109.11 -0.000579 0.24 109.34 + 31. A(C 1,C 2,C 3) 114.35 0.002636 -0.82 113.53 + 32. A(H 11,C 2,H 12) 106.44 0.000604 -0.29 106.15 + 33. A(C 3,C 2,H 12) 107.85 -0.001115 0.49 108.34 + 34. A(C 2,C 3,C 4) 112.57 -0.000062 0.67 113.24 + 35. A(H 13,C 3,H 14) 106.91 0.000961 -0.94 105.98 + 36. A(C 4,C 3,H 14) 110.56 -0.000284 -0.41 110.15 + 37. A(C 2,C 3,H 14) 110.00 0.000914 -1.07 108.93 + 38. A(C 4,C 3,H 13) 108.19 -0.001163 1.22 109.41 + 39. A(C 2,C 3,H 13) 108.41 -0.000352 0.55 108.97 + 40. A(H 15,C 4,H 16) 106.21 0.000405 -0.08 106.13 + 41. A(C 5,C 4,H 16) 108.14 -0.001747 0.57 108.72 + 42. A(C 3,C 4,H 16) 110.28 0.000673 -0.74 109.54 + 43. A(C 5,C 4,H 15) 107.81 -0.000756 0.53 108.34 + 44. A(C 3,C 4,H 15) 108.48 -0.000713 0.02 108.49 + 45. A(C 3,C 4,C 5) 115.50 0.002008 -0.26 115.24 + 46. A(C 6,C 5,H 18) 108.50 -0.001253 0.85 109.35 + 47. A(C 4,C 5,H 18) 108.20 -0.000936 0.95 109.14 + 48. A(C 6,C 5,H 17) 109.14 -0.000564 -0.16 108.98 + 49. A(C 4,C 5,H 17) 109.31 0.000927 -1.04 108.27 + 50. A(C 4,C 5,C 6) 114.88 0.000802 -0.00 114.88 + 51. A(H 17,C 5,H 18) 106.48 0.001040 -0.61 105.87 + 52. A(C 5,C 6,C 7) 124.57 -0.001366 0.62 125.19 + 53. A(C 7,C 6,H 19) 119.52 0.002246 -0.94 118.58 + 54. A(C 5,C 6,H 19) 115.91 -0.000880 0.32 116.23 + 55. A(H 20,C 7,H 21) 120.37 0.005643 -2.43 117.94 + 56. A(C 6,C 7,H 21) 120.17 -0.002693 1.21 121.38 + 57. A(C 6,C 7,H 20) 119.46 -0.002950 1.22 120.68 + 58. D(H 10,C 1,C 0,H 9) -0.62 -0.000022 -0.03 -0.65 + 59. D(H 10,C 1,C 0,H 8) 179.79 0.000027 -0.10 179.69 + 60. D(C 2,C 1,C 0,H 8) 0.50 -0.000045 0.15 0.66 + 61. D(C 2,C 1,C 0,H 9) -179.91 -0.000094 0.22 -179.69 + 62. D(C 3,C 2,C 1,C 0) 119.08 0.000096 -0.29 118.78 + 63. D(H 11,C 2,C 1,C 0) -3.94 -0.000017 -0.15 -4.09 + 64. D(H 12,C 2,C 1,C 0) -120.08 0.000011 -0.03 -120.10 + 65. D(H 11,C 2,C 1,H 10) 176.76 -0.000069 0.10 176.86 + 66. D(C 3,C 2,C 1,H 10) -60.22 0.000044 -0.05 -60.27 + 67. D(H 13,C 3,C 2,H 11) 61.56 -0.000755 1.59 63.15 + 68. D(C 4,C 3,C 2,H 12) 57.24 0.000607 -0.61 56.63 + 69. D(C 4,C 3,C 2,H 11) -58.09 0.000969 -0.65 -58.73 + 70. D(H 13,C 3,C 2,C 1) -61.58 -0.000941 1.77 -59.80 + 71. D(H 13,C 3,C 2,H 12) 176.88 -0.001117 1.63 178.52 + 72. D(C 4,C 3,C 2,C 1) 178.78 0.000783 -0.47 178.31 + 73. D(H 15,C 4,C 3,H 14) -177.44 0.000603 -2.78 -180.22 + 74. D(H 15,C 4,C 3,H 13) -60.68 0.000920 -3.40 -64.08 + 75. D(H 15,C 4,C 3,C 2) 59.10 -0.000332 -1.58 57.52 + 76. D(C 5,C 4,C 3,H 14) -56.33 0.000441 -2.27 -58.60 + 77. D(C 5,C 4,C 3,H 13) 60.43 0.000758 -2.90 57.54 + 78. D(C 5,C 4,C 3,C 2) -179.79 -0.000493 -1.07 -180.86 + 79. D(H 17,C 5,C 4,H 15) 60.97 -0.000270 1.93 62.90 + 80. D(H 17,C 5,C 4,C 3) -60.50 -0.000119 1.68 -58.83 + 81. D(C 6,C 5,C 4,H 16) -61.53 -0.000498 1.34 -60.19 + 82. D(C 6,C 5,C 4,H 15) -175.98 0.000289 0.89 -175.08 + 83. D(H 17,C 5,C 4,H 16) 175.41 -0.001057 2.38 177.79 + 84. D(C 6,C 5,C 4,C 3) 62.55 0.000440 0.64 63.19 + 85. D(H 19,C 6,C 5,C 4) -60.85 -0.000557 -0.73 -61.57 + 86. D(C 7,C 6,C 5,H 18) -1.73 0.001002 -2.88 -4.61 + 87. D(C 7,C 6,C 5,H 17) -117.37 0.000753 -2.53 -119.90 + 88. D(C 7,C 6,C 5,C 4) 119.48 -0.000601 -1.04 118.44 + 89. D(H 19,C 6,C 5,H 17) 62.30 0.000797 -2.22 60.08 + 90. D(H 21,C 7,C 6,H 19) 0.20 0.000038 -0.30 -0.10 + 91. D(H 21,C 7,C 6,C 5) 179.86 0.000074 0.03 179.89 + 92. D(H 20,C 7,C 6,H 19) -179.67 -0.000007 -0.18 -179.85 + 93. D(H 20,C 7,C 6,C 5) -0.01 0.000028 0.15 0.14 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.373 %) +Internal coordinates : 0.000 s ( 0.491 %) +B/P matrices and projection : 0.003 s (63.224 %) +Hessian update/contruction : 0.000 s ( 8.522 %) +Making the step : 0.001 s (16.866 %) +Converting the step to Cartesian: 0.000 s ( 1.708 %) +Storing new data : 0.000 s ( 0.589 %) +Checking convergence : 0.000 s ( 0.648 %) +Final printing : 0.000 s ( 7.540 %) +Total time : 0.005 s + +Time for energy+gradient : 5.555 s +Time for complete geometry iter : 6.123 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.920570 -0.569854 1.171240 + C 2.599277 -0.693757 1.390475 + C 1.562173 0.363101 1.117512 + C 0.502645 -0.066860 0.083235 + C -0.572802 0.998298 -0.158416 + C -1.648291 0.623825 -1.202892 + C -2.498307 -0.564962 -0.838549 + C -3.833140 -0.539246 -0.660130 + H 4.338810 0.368997 0.766737 + H 4.620614 -1.391297 1.391567 + H 2.215707 -1.653186 1.792454 + H 2.060285 1.296818 0.773522 + H 1.040269 0.622119 2.067076 + H 1.011640 -0.302254 -0.878093 + H 0.032153 -1.017241 0.421868 + H -0.073269 1.935075 -0.490984 + H -1.078180 1.241978 0.802993 + H -1.137399 0.420472 -2.173261 + H -2.302894 1.502993 -1.382618 + H -1.965777 -1.526591 -0.712064 + H -4.399928 0.401392 -0.780195 + H -4.394157 -1.449823 -0.395378 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.408804 -1.076868 2.213323 + 1 C 6.0000 0 12.011 4.911921 -1.311010 2.627617 + 2 C 6.0000 0 12.011 2.952080 0.686162 2.111791 + 3 C 6.0000 0 12.011 0.949861 -0.126348 0.157291 + 4 C 6.0000 0 12.011 -1.082440 1.886510 -0.299364 + 5 C 6.0000 0 12.011 -3.114818 1.178858 -2.273136 + 6 C 6.0000 0 12.011 -4.721116 -1.067623 -1.584628 + 7 C 6.0000 0 12.011 -7.243585 -1.019027 -1.247464 + 8 H 1.0000 0 1.008 8.199163 0.697303 1.448922 + 9 H 1.0000 0 1.008 8.731696 -2.629170 2.629680 + 10 H 1.0000 0 1.008 4.187080 -3.124069 3.387247 + 11 H 1.0000 0 1.008 3.893374 2.450630 1.461744 + 12 H 1.0000 0 1.008 1.965823 1.175634 3.906208 + 13 H 1.0000 0 1.008 1.911723 -0.571177 -1.659355 + 14 H 1.0000 0 1.008 0.060761 -1.922306 0.797214 + 15 H 1.0000 0 1.008 -0.138457 3.656761 -0.927825 + 16 H 1.0000 0 1.008 -2.037466 2.346999 1.517436 + 17 H 1.0000 0 1.008 -2.149373 0.794578 -4.106868 + 18 H 1.0000 0 1.008 -4.351839 2.840246 -2.612770 + 19 H 1.0000 0 1.008 -3.714780 -2.884838 -1.345606 + 20 H 1.0000 0 1.008 -8.314659 0.758521 -1.474355 + 21 H 1.0000 0 1.008 -8.303753 -2.739768 -0.747157 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.345076875433 0.00000000 0.00000000 + C 2 1 0 1.505669606333 125.62045419 0.00000000 + C 3 2 1 1.541815885229 113.52880791 118.78554077 + C 4 3 2 1.532822119998 113.21079994 178.30036120 + C 5 4 3 1.545261609508 115.24412654 179.16015500 + C 6 5 4 1.506149322310 114.86982235 63.19947175 + C 7 6 5 1.346950092045 125.18798059 118.44868129 + H 1 2 3 1.104530874147 120.66063382 0.65941665 + H 1 2 3 1.101532632899 121.53282449 180.31625834 + H 2 1 3 1.108700877970 118.59755418 179.03137373 + H 3 2 1 1.112776163587 109.67511048 355.90891903 + H 3 2 1 1.114068141460 109.35090221 239.89460978 + H 4 3 2 1.112941188733 108.91296187 300.19852986 + H 4 3 2 1.113219231486 108.93249656 55.37313910 + H 5 4 3 1.112513349733 108.49517856 57.53400451 + H 5 4 3 1.113146210258 109.54203979 302.10049179 + H 6 5 4 1.115337818800 108.26695565 301.17277915 + H 6 5 4 1.110740714060 109.13113747 186.37998062 + H 7 6 5 1.106488737817 116.23104440 298.43408544 + H 8 7 6 1.104746240110 120.68332488 0.14059589 + H 8 7 6 1.101809367420 121.37573698 179.88627878 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.541826923638 0.00000000 0.00000000 + C 2 1 0 2.845303204138 125.62045419 0.00000000 + C 3 2 1 2.913609772012 113.52880791 118.78554077 + C 4 3 2 2.896614018813 113.21079994 178.30036120 + C 5 4 3 2.920121247233 115.24412654 179.16015500 + C 6 5 4 2.846209735957 114.86982235 63.19947175 + C 7 6 5 2.545366790024 125.18798059 118.44868129 + H 1 2 3 2.087260858599 120.66063382 0.65941665 + H 1 2 3 2.081595003757 121.53282449 180.31625834 + H 2 1 3 2.095141023802 118.59755418 179.03137373 + H 3 2 1 2.102842197536 109.67511048 355.90891903 + H 3 2 1 2.105283681887 109.35090221 239.89460978 + H 4 3 2 2.103154049865 108.91296187 300.19852986 + H 4 3 2 2.103679474522 108.93249656 55.37313910 + H 5 4 3 2.102345551326 108.49517856 57.53400451 + H 5 4 3 2.103541484400 109.54203979 302.10049179 + H 6 5 4 2.107683024337 108.26695565 301.17277915 + H 6 5 4 2.098995755369 109.13113747 186.37998062 + H 7 6 5 2.090960684743 116.23104440 298.43408544 + H 8 7 6 2.087667841286 120.68332488 0.14059589 + H 8 7 6 2.082117956212 121.37573698 179.88627878 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3582 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 8960 + la=0 lb=0: 1239 shell pairs + la=1 lb=0: 1371 shell pairs + la=1 lb=1: 396 shell pairs + la=2 lb=0: 353 shell pairs + la=2 lb=1: 195 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.10 + MB left = 4087.90 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 340.568680864540 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.338e-03 +Time for diagonalization ... 0.003 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 ... 0.004 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 ... 93129 +Total number of batches ... 1466 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4233 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 23.9 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: 10.8 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 -312.5625548030539562 0.00e+00 4.19e-04 3.74e-03 1.57e-02 0.700 0.1 + 2 -312.5629457117817651 -3.91e-04 3.81e-04 3.32e-03 1.20e-02 0.700 0.1 + ***Turning on AO-DIIS*** + 3 -312.5632420839762631 -2.96e-04 2.95e-04 2.47e-03 8.71e-03 0.700 0.1 + 4 -312.5634514620740561 -2.09e-04 7.24e-04 5.87e-03 6.18e-03 0.000 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 5 -312.5639422497350211 -4.91e-04 2.63e-05 1.20e-04 9.54e-05 0.1 + *** Restarting incremental Fock matrix formation *** + 6 -312.5639424256767711 -1.76e-07 2.00e-05 1.12e-04 2.77e-05 0.1 + 7 -312.5639424317919861 -6.12e-09 9.00e-06 6.57e-05 1.71e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.56394247380996 Eh -8505.29728 eV + +Components: +Nuclear Repulsion : 340.56868086453954 Eh 9267.34495 eV +Electronic Energy : -653.13262333834950 Eh -17772.64222 eV +One Electron Energy: -1094.11436689234142 Eh -29772.36552 eV +Two Electron Energy: 440.98174355399198 Eh 11999.72330 eV + +Virial components: +Potential Energy : -621.14958626998487 Eh -16902.33954 eV +Kinetic Energy : 308.58564379617491 Eh 8397.04227 eV +Virial Ratio : 2.01289204069475 + +DFT components: +N(Alpha) : 30.999974739134 electrons +N(Beta) : 30.999974739134 electrons +N(Total) : 61.999949478268 electrons +E(X) : -45.972147378484 Eh +E(C) : -2.006642469601 Eh +E(XC) : -47.978789848085 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 6.1152e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.5714e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.0034e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.5358e-05 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7149e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.8837e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.0 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016797188 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.580739662176 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.7 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000364875 -0.000071702 0.000057989 + 2 C : 0.000209123 -0.000126086 0.000155455 + 3 C : 0.000112734 0.000086818 0.000169071 + 4 C : 0.000073466 -0.000023701 -0.000014759 + 5 C : -0.000009246 0.000263790 -0.000028360 + 6 C : -0.000105790 0.000135160 -0.000217817 + 7 C : -0.000281192 -0.000149649 -0.000114179 + 8 C : -0.000390984 -0.000131375 -0.000010780 + 9 H : 0.000088529 -0.000008961 0.000005437 + 10 H : 0.000059786 -0.000023797 0.000005077 + 11 H : 0.000054972 -0.000049581 0.000046992 + 12 H : 0.000046720 0.000024482 0.000031173 + 13 H : 0.000017173 0.000014575 0.000077074 + 14 H : 0.000036994 -0.000004643 -0.000047211 + 15 H : 0.000028838 -0.000032357 0.000025947 + 16 H : -0.000007245 0.000084858 -0.000028821 + 17 H : -0.000013621 0.000071309 0.000027444 + 18 H : -0.000015259 0.000024356 -0.000082300 + 19 H : -0.000030362 0.000041695 -0.000039887 + 20 H : -0.000092355 -0.000075007 -0.000031082 + 21 H : -0.000085001 -0.000018784 0.000003791 + 22 H : -0.000062154 -0.000031400 0.000009746 + +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 ... 0.0008957439 +RMS gradient ... 0.0001102585 +MAX gradient ... 0.0003909844 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.002021075 -0.001033806 0.000126778 + 2 C : 0.001193804 0.000295046 -0.000104266 + 3 C : -0.000763311 0.000330646 0.001698614 + 4 C : -0.000071597 0.000519062 -0.000303067 + 5 C : 0.000872637 0.000186541 -0.000226503 + 6 C : -0.000892753 0.000448530 0.000036494 + 7 C : 0.000712725 -0.000808080 -0.000033070 + 8 C : -0.003754233 -0.000688782 0.000306924 + 9 H : -0.000885140 0.001086840 -0.000350355 + 10 H : -0.000305774 -0.000673078 0.000397474 + 11 H : -0.000057163 -0.000999938 0.000350281 + 12 H : 0.000150683 0.000321917 -0.000295889 + 13 H : 0.000132902 0.000233538 -0.000427919 + 14 H : 0.000065782 0.000587509 -0.000189922 + 15 H : -0.000281886 -0.000476142 0.000138655 + 16 H : 0.000552842 -0.000266807 -0.000264816 + 17 H : -0.000416026 0.000067477 -0.000017688 + 18 H : -0.000182419 0.000528502 -0.000282335 + 19 H : 0.000206107 0.000099566 -0.000398363 + 20 H : 0.000445305 -0.000144954 0.000093357 + 21 H : 0.000661676 0.001353202 -0.000321987 + 22 H : 0.000594764 -0.000966793 0.000067603 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0000889139 -0.0006355644 -0.0001072565 + +Norm of the Cartesian gradient ... 0.0062071172 +RMS gradient ... 0.0007640433 +MAX gradient ... 0.0037542327 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.098 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.052 sec ( 4.7%) +RI-J Coulomb gradient .... 0.311 sec ( 28.3%) +XC gradient .... 0.700 sec ( 63.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22 +Number of internal coordinates .... 93 +Current Energy .... -312.580739662 Eh +Current gradient norm .... 0.006207117 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 .... 0.996473184 +Lowest eigenvalues of augmented Hessian: + -0.000200721 0.010905115 0.012794604 0.012890056 0.013645992 +Length of the computed step .... 0.084208806 +The final length of the internal step .... 0.084208806 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0087320464 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0174507267 RMS(Int)= 0.6512901856 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000101072 +Previously predicted energy change .... -0.000798294 +Actually observed energy change .... -0.000933770 +Ratio of predicted to observed change .... 1.169706639 +New trust radius .... 0.675000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0009337695 0.0000050000 NO + RMS gradient 0.0007014275 0.0001000000 NO + MAX gradient 0.0024840167 0.0003000000 NO + RMS step 0.0087320464 0.0020000000 NO + MAX step 0.0261906854 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0026 Max(Angles) 0.76 + Max(Dihed) 1.50 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3451 0.000740 -0.0011 1.3440 + 2. B(C 2,C 1) 1.5057 0.002359 -0.0021 1.5036 + 3. B(C 3,C 2) 1.5418 0.001823 -0.0023 1.5396 + 4. B(C 4,C 3) 1.5328 0.000871 -0.0014 1.5314 + 5. B(C 5,C 4) 1.5453 0.001924 -0.0025 1.5427 + 6. B(C 6,C 5) 1.5061 0.001791 -0.0026 1.5035 + 7. B(C 7,C 6) 1.3470 0.002484 -0.0018 1.3452 + 8. B(H 8,C 0) 1.1045 0.000721 -0.0008 1.1038 + 9. B(H 9,C 0) 1.1015 0.000386 -0.0003 1.1013 + 10. B(H 10,C 1) 1.1087 0.001008 -0.0011 1.1076 + 11. B(H 11,C 2) 1.1128 0.000432 -0.0004 1.1123 + 12. B(H 12,C 2) 1.1141 -0.000376 0.0004 1.1145 + 13. B(H 13,C 3) 1.1129 0.000071 -0.0001 1.1128 + 14. B(H 14,C 3) 1.1132 0.000568 -0.0004 1.1128 + 15. B(H 15,C 4) 1.1125 0.000102 -0.0001 1.1124 + 16. B(H 16,C 4) 1.1131 0.000188 -0.0002 1.1129 + 17. B(H 17,C 5) 1.1153 0.000063 0.0001 1.1154 + 18. B(H 18,C 5) 1.1107 0.000022 -0.0001 1.1106 + 19. B(H 19,C 6) 1.1065 0.000352 -0.0004 1.1061 + 20. B(H 20,C 7) 1.1047 0.000847 -0.0008 1.1040 + 21. B(H 21,C 7) 1.1018 0.000516 -0.0005 1.1013 + 22. A(C 1,C 0,H 9) 121.53 -0.000147 0.12 121.65 + 23. A(C 1,C 0,H 8) 120.66 -0.001234 0.56 121.22 + 24. A(H 8,C 0,H 9) 117.81 0.001380 -0.68 117.13 + 25. A(C 0,C 1,H 10) 118.60 -0.000493 0.08 118.67 + 26. A(C 0,C 1,C 2) 125.62 0.000314 0.17 125.79 + 27. A(C 2,C 1,H 10) 115.78 0.000179 -0.25 115.53 + 28. A(C 3,C 2,H 11) 109.53 -0.000461 0.18 109.70 + 29. A(C 1,C 2,H 11) 109.68 -0.000305 0.12 109.79 + 30. A(C 1,C 2,H 12) 109.35 -0.000012 -0.04 109.31 + 31. A(C 1,C 2,C 3) 113.53 0.000923 -0.31 113.22 + 32. A(H 11,C 2,H 12) 106.15 0.000003 -0.00 106.14 + 33. A(C 3,C 2,H 12) 108.34 -0.000205 0.07 108.41 + 34. A(C 2,C 3,C 4) 113.21 0.001038 -0.02 113.19 + 35. A(H 13,C 3,H 14) 105.99 0.000245 -0.24 105.75 + 36. A(C 4,C 3,H 14) 110.16 -0.000172 -0.07 110.09 + 37. A(C 2,C 3,H 14) 108.93 -0.000347 -0.18 108.76 + 38. A(C 4,C 3,H 13) 109.37 -0.000587 0.36 109.73 + 39. A(C 2,C 3,H 13) 108.91 -0.000227 0.12 109.04 + 40. A(H 15,C 4,H 16) 106.12 0.000246 -0.05 106.08 + 41. A(C 5,C 4,H 16) 108.71 -0.000747 0.24 108.95 + 42. A(C 3,C 4,H 16) 109.54 -0.000154 -0.16 109.38 + 43. A(C 5,C 4,H 15) 108.33 -0.000120 0.09 108.42 + 44. A(C 3,C 4,H 15) 108.50 -0.001041 0.21 108.70 + 45. A(C 3,C 4,C 5) 115.24 0.001717 -0.31 114.93 + 46. A(C 6,C 5,H 18) 109.35 0.000225 0.10 109.44 + 47. A(C 4,C 5,H 18) 109.13 -0.000196 0.16 109.29 + 48. A(C 6,C 5,H 17) 108.97 -0.000144 -0.03 108.94 + 49. A(C 4,C 5,H 17) 108.27 -0.000466 -0.13 108.14 + 50. A(C 4,C 5,C 6) 114.87 0.001057 -0.19 114.68 + 51. A(H 17,C 5,H 18) 105.87 -0.000618 0.08 105.95 + 52. A(C 5,C 6,C 7) 125.19 0.000328 0.07 125.26 + 53. A(C 7,C 6,H 19) 118.58 0.000147 -0.21 118.37 + 54. A(C 5,C 6,H 19) 116.23 -0.000475 0.14 116.37 + 55. A(H 20,C 7,H 21) 117.94 0.001595 -0.76 117.18 + 56. A(C 6,C 7,H 21) 121.38 -0.000515 0.33 121.71 + 57. A(C 6,C 7,H 20) 120.68 -0.001080 0.43 121.11 + 58. D(H 10,C 1,C 0,H 9) -0.65 -0.000085 0.08 -0.57 + 59. D(H 10,C 1,C 0,H 8) 179.69 -0.000058 0.04 179.73 + 60. D(C 2,C 1,C 0,H 8) 0.66 -0.000052 0.18 0.84 + 61. D(C 2,C 1,C 0,H 9) -179.68 -0.000079 0.22 -179.46 + 62. D(C 3,C 2,C 1,C 0) 118.79 -0.000150 0.02 118.80 + 63. D(H 11,C 2,C 1,C 0) -4.09 0.000025 -0.09 -4.18 + 64. D(H 12,C 2,C 1,C 0) -120.11 0.000201 -0.12 -120.23 + 65. D(H 11,C 2,C 1,H 10) 176.85 0.000037 0.06 176.91 + 66. D(C 3,C 2,C 1,H 10) -60.27 -0.000138 0.16 -60.11 + 67. D(H 13,C 3,C 2,H 11) 63.16 -0.000045 0.48 63.63 + 68. D(C 4,C 3,C 2,H 12) 56.63 -0.000184 0.05 56.68 + 69. D(C 4,C 3,C 2,H 11) -58.74 0.000172 -0.08 -58.82 + 70. D(H 13,C 3,C 2,C 1) -59.80 0.000045 0.40 -59.40 + 71. D(H 13,C 3,C 2,H 12) 178.52 -0.000401 0.60 179.12 + 72. D(C 4,C 3,C 2,C 1) 178.30 0.000263 -0.15 178.15 + 73. D(H 15,C 4,C 3,H 14) 179.78 0.000154 -1.39 178.39 + 74. D(H 15,C 4,C 3,H 13) -64.11 0.000011 -1.50 -65.61 + 75. D(H 15,C 4,C 3,C 2) 57.53 0.000000 -1.09 56.45 + 76. D(C 5,C 4,C 3,H 14) -58.60 0.000380 -1.34 -59.94 + 77. D(C 5,C 4,C 3,H 13) 57.52 0.000237 -1.45 56.07 + 78. D(C 5,C 4,C 3,C 2) 179.16 0.000226 -1.04 178.12 + 79. D(H 17,C 5,C 4,H 15) 62.89 -0.000186 0.80 63.68 + 80. D(H 17,C 5,C 4,C 3) -58.83 0.000088 0.67 -58.16 + 81. D(C 6,C 5,C 4,H 16) -60.18 -0.000170 0.63 -59.55 + 82. D(C 6,C 5,C 4,H 15) -175.09 -0.000006 0.52 -174.57 + 83. D(H 17,C 5,C 4,H 16) 177.79 -0.000350 0.91 178.70 + 84. D(C 6,C 5,C 4,C 3) 63.20 0.000269 0.39 63.59 + 85. D(H 19,C 6,C 5,C 4) -61.57 0.000170 -0.80 -62.36 + 86. D(C 7,C 6,C 5,H 18) -4.62 -0.000312 -1.23 -5.85 + 87. D(C 7,C 6,C 5,H 17) -119.91 0.000381 -1.35 -121.26 + 88. D(C 7,C 6,C 5,C 4) 118.45 0.000368 -1.03 117.42 + 89. D(H 19,C 6,C 5,H 17) 60.08 0.000183 -1.12 58.96 + 90. D(H 21,C 7,C 6,H 19) -0.10 0.000064 -0.07 -0.17 + 91. D(H 21,C 7,C 6,C 5) 179.89 -0.000138 0.17 180.06 + 92. D(H 20,C 7,C 6,H 19) -179.84 0.000050 -0.03 -179.88 + 93. D(H 20,C 7,C 6,C 5) 0.14 -0.000152 0.21 0.35 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.070 %) +Internal coordinates : 0.000 s ( 0.844 %) +B/P matrices and projection : 0.001 s (36.138 %) +Hessian update/contruction : 0.000 s (10.611 %) +Making the step : 0.001 s (34.365 %) +Converting the step to Cartesian: 0.000 s ( 3.265 %) +Storing new data : 0.000 s ( 1.323 %) +Checking convergence : 0.000 s ( 1.041 %) +Final printing : 0.000 s (11.314 %) +Total time : 0.004 s + +Time for energy+gradient : 5.039 s +Time for complete geometry iter : 5.679 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.911939 -0.575208 1.160391 + C 2.591870 -0.687526 1.386613 + C 1.560092 0.372220 1.116335 + C 0.496955 -0.062901 0.091316 + C -0.578873 0.999984 -0.149886 + C -1.640078 0.623616 -1.204521 + C -2.487738 -0.565280 -0.845963 + C -3.819865 -0.541535 -0.660659 + H 4.345559 0.354578 0.753264 + H 4.607645 -1.401128 1.376429 + H 2.201393 -1.641508 1.791806 + H 2.058849 1.303143 0.767167 + H 1.044070 0.635585 2.068417 + H 0.999933 -0.313295 -0.869277 + H 0.027712 -1.008934 0.442232 + H -0.083300 1.942726 -0.470991 + H -1.090468 1.232434 0.810756 + H -1.115204 0.416813 -2.166765 + H -2.294519 1.500292 -1.396059 + H -1.957347 -1.528355 -0.725219 + H -4.394661 0.394416 -0.771651 + H -4.383962 -1.450140 -0.397639 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.392493 -1.086985 2.192821 + 1 C 6.0000 0 12.011 4.897924 -1.299236 2.620319 + 2 C 6.0000 0 12.011 2.948146 0.703394 2.109568 + 3 C 6.0000 0 12.011 0.939108 -0.118866 0.172562 + 4 C 6.0000 0 12.011 -1.093912 1.889696 -0.283244 + 5 C 6.0000 0 12.011 -3.099298 1.178464 -2.276214 + 6 C 6.0000 0 12.011 -4.701143 -1.068225 -1.598638 + 7 C 6.0000 0 12.011 -7.218499 -1.023352 -1.248464 + 8 H 1.0000 0 1.008 8.211916 0.670055 1.423463 + 9 H 1.0000 0 1.008 8.707187 -2.647748 2.601075 + 10 H 1.0000 0 1.008 4.160029 -3.102000 3.386022 + 11 H 1.0000 0 1.008 3.890661 2.462583 1.449735 + 12 H 1.0000 0 1.008 1.973007 1.201081 3.908742 + 13 H 1.0000 0 1.008 1.889600 -0.592041 -1.642695 + 14 H 1.0000 0 1.008 0.052368 -1.906609 0.835697 + 15 H 1.0000 0 1.008 -0.157414 3.671220 -0.890044 + 16 H 1.0000 0 1.008 -2.060686 2.328962 1.532107 + 17 H 1.0000 0 1.008 -2.107431 0.787662 -4.094592 + 18 H 1.0000 0 1.008 -4.336012 2.835141 -2.638170 + 19 H 1.0000 0 1.008 -3.698849 -2.888173 -1.370465 + 20 H 1.0000 0 1.008 -8.304706 0.745339 -1.458209 + 21 H 1.0000 0 1.008 -8.284487 -2.740367 -0.751429 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344014622334 0.00000000 0.00000000 + C 2 1 0 1.503554986768 125.79177151 0.00000000 + C 3 2 1 1.539563401175 113.22529861 118.80529467 + C 4 3 2 1.531440180723 113.19176927 178.15471105 + C 5 4 3 1.542744972459 114.93393401 178.12193968 + C 6 5 4 1.503518032514 114.68896148 63.59486479 + C 7 6 5 1.345163648322 125.25483524 117.41584054 + H 1 2 3 1.103757115402 121.22103367 0.84513698 + H 1 2 3 1.101282365927 121.65315099 180.54167493 + H 2 1 3 1.107580217692 118.67397447 178.88491089 + H 3 2 1 1.112337709316 109.79203989 355.82409123 + H 3 2 1 1.114494881565 109.31260541 239.77244699 + H 4 3 2 1.112844097572 109.03706794 300.60024297 + H 4 3 2 1.112793016041 108.75415123 55.46499310 + H 5 4 3 1.112413454462 108.70466848 56.44323871 + H 5 4 3 1.112922174292 109.38645653 301.03300244 + H 6 5 4 1.115424889802 108.13625902 301.83893086 + H 6 5 4 1.110648993362 109.30804722 186.92799352 + H 7 6 5 1.106077655881 116.37181133 297.63614606 + H 8 7 6 1.103953960657 121.11385555 0.34899464 + H 8 7 6 1.101338755940 121.70615691 180.05572347 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539819556196 0.00000000 0.00000000 + C 2 1 0 2.841307152283 125.79177151 0.00000000 + C 3 2 1 2.909353194029 113.22529861 118.80529467 + C 4 3 2 2.894002532050 113.19176927 178.15471105 + C 5 4 3 2.915365492431 114.93393401 178.12193968 + C 6 5 4 2.841237318863 114.68896148 63.59486479 + C 7 6 5 2.541990900635 125.25483524 117.41584054 + H 1 2 3 2.085798666476 121.22103367 0.84513698 + H 1 2 3 2.081122067719 121.65315099 180.54167493 + H 2 1 3 2.093023282786 118.67397447 178.88491089 + H 3 2 1 2.102013639040 109.79203989 355.82409123 + H 3 2 1 2.106090103815 109.31260541 239.77244699 + H 4 3 2 2.102970574162 109.03706794 300.60024297 + H 4 3 2 2.102874044057 108.75415123 55.46499310 + H 5 4 3 2.102156776622 108.70466848 56.44323871 + H 5 4 3 2.103118117780 109.38645653 301.03300244 + H 6 5 4 2.107847564684 108.13625902 301.83893086 + H 6 5 4 2.098822428370 109.30804722 186.92799352 + H 7 6 5 2.090183852465 116.37181133 297.63614606 + H 8 7 6 2.086170650099 121.11385555 0.34899464 + H 8 7 6 2.081228629399 121.70615691 180.05572347 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3583 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 8963 + la=0 lb=0: 1239 shell pairs + la=1 lb=0: 1372 shell pairs + la=1 lb=1: 396 shell pairs + la=2 lb=0: 353 shell pairs + la=2 lb=1: 195 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.10 + MB left = 4087.90 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.071848793122 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.313e-03 +Time for diagonalization ... 0.006 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.013 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 ... 93125 +Total number of batches ... 1467 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4233 +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: 23.9 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 0.7 sec +Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5638238176622394 0.00e+00 1.69e-04 1.04e-03 4.41e-03 0.700 0.6 + 2 -312.5638823094381564 -5.85e-05 1.57e-04 9.46e-04 3.41e-03 0.700 1.0 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -312.5639272697617912 -4.50e-05 4.12e-04 2.36e-03 2.47e-03 0.6 + *** Restarting incremental Fock matrix formation *** + 4 -312.5640333318164608 -1.06e-04 7.91e-05 7.98e-04 1.10e-04 0.5 + 5 -312.5640320759137580 1.26e-06 5.04e-05 6.39e-04 3.36e-04 0.3 + 6 -312.5640338719380793 -1.80e-06 2.51e-05 2.25e-04 4.28e-05 0.2 + 7 -312.5640337976736305 7.43e-08 1.48e-05 1.23e-04 3.54e-05 0.3 + 8 -312.5640339350105137 -1.37e-07 1.68e-06 1.20e-05 1.47e-06 0.3 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.56403393599300 Eh -8505.29976 eV + +Components: +Nuclear Repulsion : 341.07184879312211 Eh 9281.03684 eV +Electronic Energy : -653.63588272911511 Eh -17786.33661 eV +One Electron Energy: -1095.11212596643531 Eh -29799.51593 eV +Two Electron Energy: 441.47624323732015 Eh 12013.17932 eV + +Virial components: +Potential Energy : -621.17931451567085 Eh -16903.14849 eV +Kinetic Energy : 308.61528057967786 Eh 8397.84872 eV +Virial Ratio : 2.01279506753165 + +DFT components: +N(Alpha) : 30.999973960834 electrons +N(Beta) : 30.999973960834 electrons +N(Total) : 61.999947921668 electrons +E(X) : -45.979384058768 Eh +E(C) : -2.007225251016 Eh +E(XC) : -47.986609309783 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.3734e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.1953e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6757e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4706e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4653e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.4182e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 4 sec +Finished LeanSCF after 4.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016830499 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.580864434911 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.2 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.3 sec) +XC gradient ... done ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000366064 -0.000073778 0.000056744 + 2 C : 0.000209611 -0.000125960 0.000155181 + 3 C : 0.000113936 0.000088286 0.000170075 + 4 C : 0.000072553 -0.000023456 -0.000011740 + 5 C : -0.000011119 0.000264243 -0.000026218 + 6 C : -0.000105004 0.000134558 -0.000219390 + 7 C : -0.000279969 -0.000149715 -0.000116554 + 8 C : -0.000393266 -0.000132842 -0.000011994 + 9 H : 0.000088479 -0.000009207 0.000004799 + 10 H : 0.000059992 -0.000024184 0.000004872 + 11 H : 0.000055248 -0.000049280 0.000047031 + 12 H : 0.000047170 0.000025131 0.000031026 + 13 H : 0.000017690 0.000015235 0.000076887 + 14 H : 0.000037254 -0.000004549 -0.000046497 + 15 H : 0.000028689 -0.000031707 0.000027492 + 16 H : -0.000007528 0.000085471 -0.000027988 + 17 H : -0.000013985 0.000071233 0.000028012 + 18 H : -0.000015226 0.000024337 -0.000082504 + 19 H : -0.000030348 0.000041837 -0.000040595 + 20 H : -0.000092112 -0.000075039 -0.000032022 + 21 H : -0.000085547 -0.000018871 0.000003681 + 22 H : -0.000062581 -0.000031745 0.000009704 + +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 ... 0.0008984417 +RMS gradient ... 0.0001105905 +MAX gradient ... 0.0003932663 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : 0.000142616 -0.000506515 0.000168597 + 2 C : 0.001137804 0.000220814 -0.000343854 + 3 C : -0.000901083 -0.000227417 0.001021978 + 4 C : 0.000055808 0.000859493 -0.000582602 + 5 C : 0.000352729 -0.000097746 -0.000330739 + 6 C : -0.000908413 -0.000163475 0.000996796 + 7 C : 0.000436935 0.000270347 -0.000235589 + 8 C : -0.000979133 -0.000604059 0.000035974 + 9 H : -0.000126924 0.000229863 -0.000080518 + 10 H : -0.000050753 -0.000105458 0.000079648 + 11 H : -0.000148821 -0.000228375 0.000098074 + 12 H : 0.000061717 0.000136002 -0.000095211 + 13 H : 0.000119424 0.000202641 -0.000162650 + 14 H : 0.000002626 -0.000032352 0.000016971 + 15 H : 0.000023003 -0.000217002 0.000134262 + 16 H : 0.000289542 -0.000171212 -0.000111405 + 17 H : -0.000132887 -0.000085877 0.000039056 + 18 H : -0.000015880 0.000267441 -0.000209828 + 19 H : 0.000288054 0.000092831 -0.000475568 + 20 H : 0.000059236 -0.000038279 0.000130267 + 21 H : 0.000199434 0.000354531 -0.000042384 + 22 H : 0.000094969 -0.000156197 -0.000051275 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001197216 -0.0006229599 -0.0001117143 + +Norm of the Cartesian gradient ... 0.0031080602 +RMS gradient ... 0.0003825758 +MAX gradient ... 0.0011378041 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.285 sec + +Densities .... 0.015 sec ( 1.2%) +One electron gradient .... 0.156 sec ( 12.1%) +RI-J Coulomb gradient .... 0.262 sec ( 20.4%) +XC gradient .... 0.802 sec ( 62.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22 +Number of internal coordinates .... 93 +Current Energy .... -312.580864435 Eh +Current gradient norm .... 0.003108060 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 .... 0.999005876 +Lowest eigenvalues of augmented Hessian: + -0.000039316 0.009102240 0.012823305 0.012893200 0.013462406 +Length of the computed step .... 0.044623042 +The final length of the internal step .... 0.044623042 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0046271939 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0091948347 RMS(Int)= 0.0046262316 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000019697 +Previously predicted energy change .... -0.000101072 +Actually observed energy change .... -0.000124773 +Ratio of predicted to observed change .... 1.234492079 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001247727 0.0000050000 NO + RMS gradient 0.0002562818 0.0001000000 NO + MAX gradient 0.0009126886 0.0003000000 NO + RMS step 0.0046271939 0.0020000000 NO + MAX step 0.0153674047 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0015 Max(Angles) 0.20 + Max(Dihed) 0.88 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) 1.3440 -0.000085 -0.0000 1.3440 + 2. B(C 2,C 1) 1.5036 0.000913 -0.0015 1.5021 + 3. B(C 3,C 2) 1.5396 0.000529 -0.0011 1.5385 + 4. B(C 4,C 3) 1.5314 0.000029 -0.0002 1.5313 + 5. B(C 5,C 4) 1.5427 0.000445 -0.0010 1.5418 + 6. B(C 6,C 5) 1.5035 0.000221 -0.0006 1.5029 + 7. B(C 7,C 6) 1.3452 0.000671 -0.0008 1.3444 + 8. B(H 8,C 0) 1.1038 0.000178 -0.0004 1.1034 + 9. B(H 9,C 0) 1.1013 0.000062 -0.0001 1.1012 + 10. B(H 10,C 1) 1.1076 0.000281 -0.0006 1.1070 + 11. B(H 11,C 2) 1.1123 0.000175 -0.0004 1.1120 + 12. B(H 12,C 2) 1.1145 -0.000150 0.0003 1.1148 + 13. B(H 13,C 3) 1.1128 -0.000005 0.0000 1.1129 + 14. B(H 14,C 3) 1.1128 0.000217 -0.0004 1.1124 + 15. B(H 15,C 4) 1.1124 0.000016 -0.0000 1.1124 + 16. B(H 16,C 4) 1.1129 0.000077 -0.0002 1.1128 + 17. B(H 17,C 5) 1.1154 0.000121 -0.0002 1.1152 + 18. B(H 18,C 5) 1.1106 -0.000015 0.0000 1.1107 + 19. B(H 19,C 6) 1.1061 0.000077 -0.0002 1.1059 + 20. B(H 20,C 7) 1.1040 0.000200 -0.0004 1.1036 + 21. B(H 21,C 7) 1.1013 0.000071 -0.0001 1.1012 + 22. A(C 1,C 0,H 9) 121.65 -0.000017 0.02 121.68 + 23. A(C 1,C 0,H 8) 121.22 -0.000212 0.13 121.35 + 24. A(H 8,C 0,H 9) 117.13 0.000230 -0.15 116.97 + 25. A(C 0,C 1,H 10) 118.67 -0.000238 0.05 118.72 + 26. A(C 0,C 1,C 2) 125.79 0.000578 -0.08 125.72 + 27. A(C 2,C 1,H 10) 115.53 -0.000340 0.03 115.55 + 28. A(C 3,C 2,H 11) 109.70 -0.000101 0.09 109.79 + 29. A(C 1,C 2,H 11) 109.79 -0.000057 0.06 109.86 + 30. A(C 1,C 2,H 12) 109.31 0.000119 -0.08 109.23 + 31. A(C 1,C 2,C 3) 113.23 0.000023 -0.05 113.18 + 32. A(H 11,C 2,H 12) 106.14 -0.000094 0.04 106.18 + 33. A(C 3,C 2,H 12) 108.41 0.000105 -0.06 108.35 + 34. A(C 2,C 3,C 4) 113.19 0.000469 -0.09 113.10 + 35. A(H 13,C 3,H 14) 105.75 -0.000013 -0.02 105.73 + 36. A(C 4,C 3,H 14) 110.09 0.000048 -0.01 110.08 + 37. A(C 2,C 3,H 14) 108.75 -0.000354 0.07 108.82 + 38. A(C 4,C 3,H 13) 109.74 -0.000124 0.04 109.78 + 39. A(C 2,C 3,H 13) 109.04 -0.000062 0.00 109.04 + 40. A(H 15,C 4,H 16) 106.08 0.000145 -0.05 106.03 + 41. A(C 5,C 4,H 16) 108.95 -0.000240 0.08 109.04 + 42. A(C 3,C 4,H 16) 109.39 -0.000106 -0.01 109.38 + 43. A(C 5,C 4,H 15) 108.41 0.000030 -0.01 108.40 + 44. A(C 3,C 4,H 15) 108.70 -0.000464 0.15 108.85 + 45. A(C 3,C 4,C 5) 114.93 0.000605 -0.16 114.78 + 46. A(C 6,C 5,H 18) 109.46 0.000461 -0.11 109.34 + 47. A(C 4,C 5,H 18) 109.31 -0.000051 -0.04 109.27 + 48. A(C 6,C 5,H 17) 108.93 -0.000077 0.03 108.96 + 49. A(C 4,C 5,H 17) 108.14 -0.000426 0.09 108.23 + 50. A(C 4,C 5,C 6) 114.69 0.000610 -0.16 114.53 + 51. A(H 17,C 5,H 18) 105.95 -0.000629 0.20 106.15 + 52. A(C 5,C 6,C 7) 125.25 0.000400 -0.06 125.19 + 53. A(C 7,C 6,H 19) 118.37 -0.000197 0.00 118.37 + 54. A(C 5,C 6,H 19) 116.37 -0.000203 0.06 116.43 + 55. A(H 20,C 7,H 21) 117.18 0.000355 -0.19 116.99 + 56. A(C 6,C 7,H 21) 121.71 0.000016 0.05 121.76 + 57. A(C 6,C 7,H 20) 121.11 -0.000371 0.14 121.25 + 58. D(H 10,C 1,C 0,H 9) -0.57 -0.000033 0.04 -0.53 + 59. D(H 10,C 1,C 0,H 8) 179.73 -0.000027 0.03 179.76 + 60. D(C 2,C 1,C 0,H 8) 0.85 -0.000007 0.07 0.91 + 61. D(C 2,C 1,C 0,H 9) -179.46 -0.000012 0.08 -179.38 + 62. D(C 3,C 2,C 1,C 0) 118.81 -0.000125 0.10 118.91 + 63. D(H 11,C 2,C 1,C 0) -4.18 0.000032 -0.03 -4.20 + 64. D(H 12,C 2,C 1,C 0) -120.23 0.000109 -0.06 -120.29 + 65. D(H 11,C 2,C 1,H 10) 176.91 0.000051 0.01 176.92 + 66. D(C 3,C 2,C 1,H 10) -60.11 -0.000106 0.14 -59.97 + 67. D(H 13,C 3,C 2,H 11) 63.63 0.000048 0.08 63.71 + 68. D(C 4,C 3,C 2,H 12) 56.68 -0.000176 0.13 56.81 + 69. D(C 4,C 3,C 2,H 11) -58.82 -0.000068 0.07 -58.75 + 70. D(H 13,C 3,C 2,C 1) -59.40 0.000180 -0.04 -59.44 + 71. D(H 13,C 3,C 2,H 12) 179.12 -0.000060 0.14 179.26 + 72. D(C 4,C 3,C 2,C 1) 178.15 0.000064 -0.05 178.10 + 73. D(H 15,C 4,C 3,H 14) 178.39 0.000016 -0.67 177.72 + 74. D(H 15,C 4,C 3,H 13) -65.61 -0.000044 -0.68 -66.29 + 75. D(H 15,C 4,C 3,C 2) 56.44 0.000111 -0.69 55.75 + 76. D(C 5,C 4,C 3,H 14) -59.93 0.000119 -0.69 -60.62 + 77. D(C 5,C 4,C 3,H 13) 56.07 0.000059 -0.69 55.38 + 78. D(C 5,C 4,C 3,C 2) 178.12 0.000214 -0.70 177.42 + 79. D(H 17,C 5,C 4,H 15) 63.68 -0.000077 0.21 63.89 + 80. D(H 17,C 5,C 4,C 3) -58.16 0.000090 0.14 -58.02 + 81. D(C 6,C 5,C 4,H 16) -59.55 -0.000024 0.19 -59.35 + 82. D(C 6,C 5,C 4,H 15) -174.57 -0.000084 0.21 -174.36 + 83. D(H 17,C 5,C 4,H 16) 178.70 -0.000016 0.20 178.89 + 84. D(C 6,C 5,C 4,C 3) 63.59 0.000082 0.13 63.73 + 85. D(H 19,C 6,C 5,C 4) -62.36 0.000244 -0.73 -63.10 + 86. D(C 7,C 6,C 5,H 18) -5.84 -0.000341 -0.66 -6.50 + 87. D(C 7,C 6,C 5,H 17) -121.26 0.000200 -0.85 -122.11 + 88. D(C 7,C 6,C 5,C 4) 117.42 0.000394 -0.88 116.54 + 89. D(H 19,C 6,C 5,H 17) 58.96 0.000050 -0.70 58.25 + 90. D(H 21,C 7,C 6,H 19) -0.17 0.000025 0.02 -0.15 + 91. D(H 21,C 7,C 6,C 5) -179.94 -0.000128 0.17 -179.77 + 92. D(H 20,C 7,C 6,H 19) -179.88 0.000020 0.03 -179.84 + 93. D(H 20,C 7,C 6,C 5) 0.35 -0.000133 0.19 0.54 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.574 %) +Internal coordinates : 0.000 s ( 0.463 %) +B/P matrices and projection : 0.003 s (63.037 %) +Hessian update/contruction : 0.001 s (12.444 %) +Making the step : 0.001 s (14.574 %) +Converting the step to Cartesian: 0.000 s ( 1.611 %) +Storing new data : 0.000 s ( 0.648 %) +Checking convergence : 0.000 s ( 0.537 %) +Final printing : 0.000 s ( 5.759 %) +Total time : 0.005 s + +Time for energy+gradient : 9.445 s +Time for complete geometry iter : 10.010 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.907863 -0.574631 1.156931 + C 2.588314 -0.685402 1.386636 + C 1.558871 0.373974 1.114224 + C 0.493014 -0.065213 0.095410 + C -0.581481 0.998625 -0.146422 + C -1.634948 0.623429 -1.207786 + C -2.482294 -0.566011 -0.852849 + C -3.812248 -0.539501 -0.658058 + H 4.343224 0.352417 0.746431 + H 4.603791 -1.400169 1.373197 + H 2.197564 -1.636988 1.795585 + H 2.057348 1.303034 0.760875 + H 1.045045 0.640285 2.067074 + H 0.992772 -0.321139 -0.865414 + H 0.023169 -1.008473 0.451632 + H -0.086917 1.943911 -0.461436 + H -1.097693 1.226675 0.812608 + H -1.105323 0.417576 -2.167360 + H -2.291125 1.498965 -1.398716 + H -1.953873 -1.531055 -0.741010 + H -4.387290 0.396880 -0.759892 + H -4.377783 -1.447194 -0.395563 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.384791 -1.085895 2.186283 + 1 C 6.0000 0 12.011 4.891205 -1.295222 2.620363 + 2 C 6.0000 0 12.011 2.945840 0.706709 2.105578 + 3 C 6.0000 0 12.011 0.931661 -0.123234 0.180298 + 4 C 6.0000 0 12.011 -1.098839 1.887128 -0.276697 + 5 C 6.0000 0 12.011 -3.089604 1.178110 -2.282385 + 6 C 6.0000 0 12.011 -4.690856 -1.069605 -1.611652 + 7 C 6.0000 0 12.011 -7.204104 -1.019508 -1.243549 + 8 H 1.0000 0 1.008 8.207504 0.665972 1.410550 + 9 H 1.0000 0 1.008 8.699903 -2.645936 2.594966 + 10 H 1.0000 0 1.008 4.152795 -3.093458 3.393164 + 11 H 1.0000 0 1.008 3.887824 2.462378 1.437846 + 12 H 1.0000 0 1.008 1.974849 1.209963 3.906205 + 13 H 1.0000 0 1.008 1.876067 -0.606865 -1.635396 + 14 H 1.0000 0 1.008 0.043782 -1.905738 0.853461 + 15 H 1.0000 0 1.008 -0.164250 3.673460 -0.871987 + 16 H 1.0000 0 1.008 -2.074339 2.318079 1.535607 + 17 H 1.0000 0 1.008 -2.088758 0.789105 -4.095717 + 18 H 1.0000 0 1.008 -4.329599 2.832633 -2.643190 + 19 H 1.0000 0 1.008 -3.692285 -2.893275 -1.400307 + 20 H 1.0000 0 1.008 -8.290777 0.749995 -1.435988 + 21 H 1.0000 0 1.008 -8.272812 -2.734800 -0.747505 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.343965477453 0.00000000 0.00000000 + C 2 1 0 1.502078330047 125.71602940 0.00000000 + C 3 2 1 1.538479683796 113.17698268 118.90728172 + C 4 3 2 1.531264574096 113.10371062 178.10417321 + C 5 4 3 1.541771566814 114.77861953 177.41829014 + C 6 5 4 1.502911452615 114.53538816 63.73130119 + C 7 6 5 1.344404473452 125.19459711 116.53051758 + H 1 2 3 1.103389302457 121.34797569 0.91312258 + H 1 2 3 1.101181139121 121.67796728 180.62050844 + H 2 1 3 1.106995999717 118.72196180 178.84506216 + H 3 2 1 1.111974422540 109.85624834 355.79567533 + H 3 2 1 1.114837876612 109.22891850 239.71085763 + H 4 3 2 1.112851886066 109.04333100 300.55825310 + H 4 3 2 1.112380128550 108.82170121 55.43804142 + H 5 4 3 1.112381334382 108.85240153 55.75228509 + H 5 4 3 1.112753578200 109.37772226 300.32060984 + H 6 5 4 1.115194753938 108.22558305 301.97567715 + H 6 5 4 1.110669197821 109.28005100 186.79659626 + H 7 6 5 1.105914935359 116.42993396 296.90091834 + H 8 7 6 1.103563713182 121.25434081 0.53555187 + H 8 7 6 1.101199884870 121.75761646 180.22712784 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539726685830 0.00000000 0.00000000 + C 2 1 0 2.838516675486 125.71602940 0.00000000 + C 3 2 1 2.907305264976 113.17698268 118.90728172 + C 4 3 2 2.893670683616 113.10371062 178.10417321 + C 5 4 3 2.913526022344 114.77861953 177.41829014 + C 6 5 4 2.840091048976 114.53538816 63.73130119 + C 7 6 5 2.540556268042 125.19459711 116.53051758 + H 1 2 3 2.085103600743 121.34797569 0.91312258 + H 1 2 3 2.080930776778 121.67796728 180.62050844 + H 2 1 3 2.091919270811 118.72196180 178.84506216 + H 3 2 1 2.101327126526 109.85624834 355.79567533 + H 3 2 1 2.106738270519 109.22891850 239.71085763 + H 4 3 2 2.102985292283 109.04333100 300.55825310 + H 4 3 2 2.102093799775 108.82170121 55.43804142 + H 5 4 3 2.102096078467 108.85240153 55.75228509 + H 5 4 3 2.102799517339 109.37772226 300.32060984 + H 6 5 4 2.107412670928 108.22558305 301.97567715 + H 6 5 4 2.098860609263 109.28005100 186.79659626 + H 7 6 5 2.089876355241 116.42993396 296.90091834 + H 8 7 6 2.085433189248 121.25434081 0.53555187 + H 8 7 6 2.080966201110 121.75761646 180.22712784 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + 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 ( 0.1 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3585 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 8973 + la=0 lb=0: 1241 shell pairs + la=1 lb=0: 1372 shell pairs + la=1 lb=1: 396 shell pairs + la=2 lb=0: 353 shell pairs + la=2 lb=1: 195 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.10 + MB left = 4087.90 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.328384240761 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.302e-03 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 93132 +Total number of batches ... 1467 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4233 +Grids setup in 0.8 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 1.1 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 23.9 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: 10.8 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 -312.5639595455495510 0.00e+00 9.91e-05 9.45e-04 3.30e-03 0.700 0.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -312.5639815651080653 -2.20e-05 3.22e-04 3.04e-03 2.61e-03 0.9 + *** Restarting incremental Fock matrix formation *** + 3 -312.5640393193136788 -5.78e-05 7.56e-05 4.67e-04 1.36e-04 0.5 + 4 -312.5640402139058551 -8.95e-07 4.21e-05 5.15e-04 1.28e-04 0.3 + 5 -312.5640399188531546 2.95e-07 3.21e-05 3.40e-04 2.15e-04 0.7 + 6 -312.5640403868191015 -4.68e-07 1.14e-05 9.63e-05 1.48e-05 0.8 + 7 -312.5640403710275450 1.58e-08 6.81e-06 5.95e-05 1.70e-05 0.2 + 8 -312.5640403998565944 -2.88e-08 1.51e-06 1.89e-05 3.32e-06 0.2 + 9 -312.5640403964445113 3.41e-09 9.95e-07 1.45e-05 8.88e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 9 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.56404039889605 Eh -8505.29994 eV + +Components: +Nuclear Repulsion : 341.32838424076112 Eh 9288.01753 eV +Electronic Energy : -653.89242463965707 Eh -17793.31747 eV +One Electron Energy: -1095.62283248028325 Eh -29813.41296 eV +Two Electron Energy: 441.73040784062613 Eh 12020.09549 eV + +Virial components: +Potential Energy : -621.19195622588325 Eh -16903.49249 eV +Kinetic Energy : 308.62791582698719 Eh 8398.19255 eV +Virial Ratio : 2.01275362457528 + +DFT components: +N(Alpha) : 30.999973289168 electrons +N(Beta) : 30.999973289168 electrons +N(Total) : 61.999946578337 electrons +E(X) : -45.982442223752 Eh +E(C) : -2.007485114382 Eh +E(XC) : -47.989927338135 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -3.4121e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4536e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.9531e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.6060e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 8.8847e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.2359e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 5 sec +Finished LeanSCF after 5.7 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016849545 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.580889943932 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.9 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000366422 -0.000073805 0.000056305 + 2 C : 0.000209991 -0.000125748 0.000155406 + 3 C : 0.000114658 0.000088708 0.000170211 + 4 C : 0.000072217 -0.000024064 -0.000010100 + 5 C : -0.000011524 0.000264371 -0.000025074 + 6 C : -0.000104762 0.000134544 -0.000220386 + 7 C : -0.000279394 -0.000149587 -0.000118309 + 8 C : -0.000395009 -0.000132943 -0.000012188 + 9 H : 0.000088498 -0.000009224 0.000004624 + 10 H : 0.000060109 -0.000024259 0.000004832 + 11 H : 0.000055308 -0.000049116 0.000047097 + 12 H : 0.000047493 0.000025212 0.000030909 + 13 H : 0.000017893 0.000015374 0.000076657 + 14 H : 0.000037282 -0.000004768 -0.000046005 + 15 H : 0.000028576 -0.000031850 0.000028278 + 16 H : -0.000007558 0.000085761 -0.000027574 + 17 H : -0.000013974 0.000071167 0.000028356 + 18 H : -0.000015145 0.000024412 -0.000082913 + 19 H : -0.000030336 0.000041681 -0.000040912 + 20 H : -0.000091763 -0.000075069 -0.000032744 + 21 H : -0.000086063 -0.000018867 0.000003732 + 22 H : -0.000062918 -0.000031928 0.000009798 + +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 ... 0.0008999746 +RMS gradient ... 0.0001107792 +MAX gradient ... 0.0003950094 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000123382 -0.000093006 0.000051464 + 2 C : 0.000317443 0.000140361 -0.000206837 + 3 C : -0.000388626 -0.000259178 0.000262390 + 4 C : 0.000014563 0.000353577 -0.000298729 + 5 C : 0.000093974 -0.000033429 -0.000128353 + 6 C : -0.000372217 -0.000331213 0.000838003 + 7 C : 0.000094139 0.000445428 -0.000154704 + 8 C : -0.000006375 -0.000259799 -0.000104392 + 9 H : 0.000008164 -0.000058911 0.000037992 + 10 H : -0.000033360 0.000037847 -0.000016547 + 11 H : -0.000082581 0.000086951 -0.000013722 + 12 H : 0.000013705 0.000008886 0.000014596 + 13 H : 0.000045499 0.000066604 -0.000006725 + 14 H : 0.000008245 -0.000119400 0.000068759 + 15 H : 0.000107583 -0.000041673 0.000034068 + 16 H : 0.000048892 -0.000076068 -0.000076520 + 17 H : -0.000010435 -0.000076156 0.000014397 + 18 H : -0.000037021 0.000063185 -0.000144643 + 19 H : 0.000164101 0.000074543 -0.000231977 + 20 H : -0.000008150 0.000031165 0.000106845 + 21 H : 0.000113831 -0.000016022 0.000021625 + 22 H : 0.000032008 0.000056307 -0.000066987 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0001286692 -0.0006171994 -0.0001087719 + +Norm of the Cartesian gradient ... 0.0014860424 +RMS gradient ... 0.0001829192 +MAX gradient ... 0.0008380033 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.250 sec + +Densities .... 0.000 sec ( 0.0%) +One electron gradient .... 0.076 sec ( 6.1%) +RI-J Coulomb gradient .... 0.221 sec ( 17.7%) +XC gradient .... 0.908 sec ( 72.7%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22 +Number of internal coordinates .... 93 +Current Energy .... -312.580889944 Eh +Current gradient norm .... 0.001486042 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 .... 0.999458231 +Lowest eigenvalues of augmented Hessian: + -0.000012844 0.006866502 0.012842237 0.012893152 0.013170392 +Length of the computed step .... 0.032930510 +The final length of the internal step .... 0.032930510 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0034147349 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0075661975 RMS(Int)= 0.0034141127 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000006429 +Previously predicted energy change .... -0.000019697 +Actually observed energy change .... -0.000025509 +Ratio of predicted to observed change .... 1.295075993 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000255090 0.0000050000 NO + RMS gradient 0.0001096349 0.0001000000 NO + MAX gradient 0.0003605874 0.0003000000 NO + RMS step 0.0034147349 0.0020000000 NO + MAX step 0.0138761288 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0004 Max(Angles) 0.16 + Max(Dihed) 0.80 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) 1.3440 -0.000158 0.0001 1.3441 + 2. B(C 2,C 1) 1.5021 -0.000050 -0.0004 1.5016 + 3. B(C 3,C 2) 1.5385 -0.000117 -0.0002 1.5383 + 4. B(C 4,C 3) 1.5313 -0.000178 0.0002 1.5315 + 5. B(C 5,C 4) 1.5418 -0.000199 -0.0001 1.5417 + 6. B(C 6,C 5) 1.5029 -0.000361 0.0003 1.5033 + 7. B(C 7,C 6) 1.3444 -0.000156 -0.0001 1.3443 + 8. B(H 8,C 0) 1.1034 -0.000056 -0.0001 1.1033 + 9. B(H 9,C 0) 1.1012 -0.000054 0.0000 1.1012 + 10. B(H 10,C 1) 1.1070 -0.000054 -0.0001 1.1069 + 11. B(H 11,C 2) 1.1120 0.000012 -0.0002 1.1118 + 12. B(H 12,C 2) 1.1148 -0.000014 0.0002 1.1150 + 13. B(H 13,C 3) 1.1129 -0.000027 0.0001 1.1129 + 14. B(H 14,C 3) 1.1124 0.000001 -0.0002 1.1122 + 15. B(H 15,C 4) 1.1124 -0.000021 0.0000 1.1124 + 16. B(H 16,C 4) 1.1128 0.000001 -0.0001 1.1127 + 17. B(H 17,C 5) 1.1152 0.000093 -0.0003 1.1149 + 18. B(H 18,C 5) 1.1107 0.000001 -0.0000 1.1107 + 19. B(H 19,C 6) 1.1059 -0.000020 -0.0000 1.1059 + 20. B(H 20,C 7) 1.1036 -0.000075 -0.0001 1.1035 + 21. B(H 21,C 7) 1.1012 -0.000076 0.0000 1.1012 + 22. A(C 1,C 0,H 9) 121.68 -0.000016 0.01 121.69 + 23. A(C 1,C 0,H 8) 121.35 0.000043 0.02 121.36 + 24. A(H 8,C 0,H 9) 116.97 -0.000027 -0.02 116.95 + 25. A(C 0,C 1,H 10) 118.72 -0.000030 0.02 118.74 + 26. A(C 0,C 1,C 2) 125.72 0.000285 -0.09 125.63 + 27. A(C 2,C 1,H 10) 115.55 -0.000255 0.07 115.62 + 28. A(C 3,C 2,H 11) 109.79 0.000056 0.03 109.82 + 29. A(C 1,C 2,H 11) 109.86 0.000030 0.03 109.89 + 30. A(C 1,C 2,H 12) 109.23 0.000084 -0.06 109.17 + 31. A(C 1,C 2,C 3) 113.18 -0.000218 0.03 113.21 + 32. A(H 11,C 2,H 12) 106.18 -0.000059 0.02 106.20 + 33. A(C 3,C 2,H 12) 108.35 0.000118 -0.06 108.29 + 34. A(C 2,C 3,C 4) 113.10 0.000020 -0.04 113.06 + 35. A(H 13,C 3,H 14) 105.73 -0.000075 0.03 105.76 + 36. A(C 4,C 3,H 14) 110.08 0.000124 -0.01 110.06 + 37. A(C 2,C 3,H 14) 108.82 -0.000152 0.09 108.91 + 38. A(C 4,C 3,H 13) 109.79 0.000062 -0.04 109.75 + 39. A(C 2,C 3,H 13) 109.04 0.000013 -0.02 109.03 + 40. A(H 15,C 4,H 16) 106.03 0.000060 -0.04 105.99 + 41. A(C 5,C 4,H 16) 109.04 -0.000009 0.02 109.06 + 42. A(C 3,C 4,H 16) 109.38 -0.000005 0.01 109.39 + 43. A(C 5,C 4,H 15) 108.40 0.000027 -0.01 108.39 + 44. A(C 3,C 4,H 15) 108.85 -0.000051 0.07 108.92 + 45. A(C 3,C 4,C 5) 114.78 -0.000015 -0.04 114.73 + 46. A(C 6,C 5,H 18) 109.35 0.000288 -0.12 109.23 + 47. A(C 4,C 5,H 18) 109.28 -0.000025 -0.06 109.22 + 48. A(C 6,C 5,H 17) 108.96 -0.000077 0.05 109.01 + 49. A(C 4,C 5,H 17) 108.23 -0.000162 0.09 108.31 + 50. A(C 4,C 5,C 6) 114.54 0.000245 -0.11 114.43 + 51. A(H 17,C 5,H 18) 106.15 -0.000319 0.16 106.31 + 52. A(C 5,C 6,C 7) 125.19 0.000203 -0.06 125.13 + 53. A(C 7,C 6,H 19) 118.37 -0.000121 0.03 118.40 + 54. A(C 5,C 6,H 19) 116.43 -0.000081 0.03 116.46 + 55. A(H 20,C 7,H 21) 116.99 0.000054 -0.05 116.93 + 56. A(C 6,C 7,H 21) 121.76 0.000059 -0.00 121.75 + 57. A(C 6,C 7,H 20) 121.25 -0.000112 0.06 121.31 + 58. D(H 10,C 1,C 0,H 9) -0.53 0.000004 0.00 -0.53 + 59. D(H 10,C 1,C 0,H 8) 179.76 0.000001 0.00 179.76 + 60. D(C 2,C 1,C 0,H 8) 0.91 0.000013 -0.00 0.91 + 61. D(C 2,C 1,C 0,H 9) -179.38 0.000017 -0.01 -179.39 + 62. D(C 3,C 2,C 1,C 0) 118.91 -0.000046 0.09 118.99 + 63. D(H 11,C 2,C 1,C 0) -4.20 0.000014 0.00 -4.20 + 64. D(H 12,C 2,C 1,C 0) -120.29 0.000020 -0.01 -120.30 + 65. D(H 11,C 2,C 1,H 10) 176.92 0.000024 -0.01 176.91 + 66. D(C 3,C 2,C 1,H 10) -59.97 -0.000035 0.08 -59.89 + 67. D(H 13,C 3,C 2,H 11) 63.70 0.000025 -0.04 63.66 + 68. D(C 4,C 3,C 2,H 12) 56.81 -0.000052 0.05 56.86 + 69. D(C 4,C 3,C 2,H 11) -58.75 -0.000078 0.04 -58.71 + 70. D(H 13,C 3,C 2,C 1) -59.44 0.000099 -0.13 -59.57 + 71. D(H 13,C 3,C 2,H 12) 179.26 0.000050 -0.03 179.23 + 72. D(C 4,C 3,C 2,C 1) 178.10 -0.000004 -0.04 178.06 + 73. D(H 15,C 4,C 3,H 14) 177.72 0.000004 -0.38 177.33 + 74. D(H 15,C 4,C 3,H 13) -66.29 0.000021 -0.38 -66.67 + 75. D(H 15,C 4,C 3,C 2) 55.75 0.000096 -0.45 55.30 + 76. D(C 5,C 4,C 3,H 14) -60.62 -0.000010 -0.37 -60.99 + 77. D(C 5,C 4,C 3,H 13) 55.38 0.000007 -0.37 55.01 + 78. D(C 5,C 4,C 3,C 2) 177.42 0.000082 -0.45 176.97 + 79. D(H 17,C 5,C 4,H 15) 63.89 -0.000006 -0.02 63.87 + 80. D(H 17,C 5,C 4,C 3) -58.02 0.000050 -0.07 -58.09 + 81. D(C 6,C 5,C 4,H 16) -59.35 0.000020 -0.01 -59.36 + 82. D(C 6,C 5,C 4,H 15) -174.36 -0.000061 0.04 -174.32 + 83. D(H 17,C 5,C 4,H 16) 178.89 0.000075 -0.06 178.83 + 84. D(C 6,C 5,C 4,C 3) 63.73 -0.000005 -0.02 63.72 + 85. D(H 19,C 6,C 5,C 4) -63.10 0.000156 -0.70 -63.80 + 86. D(C 7,C 6,C 5,H 18) -6.50 -0.000139 -0.57 -7.06 + 87. D(C 7,C 6,C 5,H 17) -122.12 0.000125 -0.72 -122.84 + 88. D(C 7,C 6,C 5,C 4) 116.53 0.000226 -0.80 115.74 + 89. D(H 19,C 6,C 5,H 17) 58.26 0.000056 -0.63 57.63 + 90. D(H 21,C 7,C 6,H 19) -0.15 0.000000 0.04 -0.11 + 91. D(H 21,C 7,C 6,C 5) -179.77 -0.000070 0.13 -179.64 + 92. D(H 20,C 7,C 6,H 19) -179.84 -0.000001 0.05 -179.80 + 93. D(H 20,C 7,C 6,C 5) 0.54 -0.000072 0.14 0.68 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.703 %) +Internal coordinates : 0.000 s ( 0.815 %) +B/P matrices and projection : 0.001 s (35.616 %) +Hessian update/contruction : 0.000 s (12.403 %) +Making the step : 0.001 s (31.618 %) +Converting the step to Cartesian: 0.000 s ( 2.518 %) +Storing new data : 0.000 s ( 0.926 %) +Checking convergence : 0.000 s ( 1.148 %) +Final printing : 0.000 s (14.217 %) +Total time : 0.003 s + +Time for energy+gradient : 10.204 s +Time for complete geometry iter : 10.946 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.906135 -0.574006 1.157025 + C 2.586717 -0.684770 1.388205 + C 1.558377 0.374193 1.112510 + C 0.490404 -0.067500 0.097307 + C -0.583005 0.997426 -0.145813 + C -1.632429 0.623951 -1.211706 + C -2.479450 -0.567026 -0.859716 + C -3.807522 -0.538035 -0.653694 + H 4.340891 0.351731 0.743104 + H 4.602842 -1.398335 1.375479 + H 2.196592 -1.634934 1.800647 + H 2.056940 1.301720 0.755778 + H 1.045487 0.643389 2.065240 + H 0.988340 -0.325923 -0.863856 + H 0.019467 -1.008998 0.456232 + H -0.088211 1.943889 -0.456994 + H -1.102452 1.223601 0.811843 + H -1.100908 0.420902 -2.170514 + H -2.290728 1.498643 -1.399150 + H -1.952449 -1.534023 -0.758938 + H -4.381677 0.399925 -0.744885 + H -4.373361 -1.445823 -0.392008 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.381525 -1.084714 2.186461 + 1 C 6.0000 0 12.011 4.888187 -1.294028 2.623327 + 2 C 6.0000 0 12.011 2.944905 0.707123 2.102340 + 3 C 6.0000 0 12.011 0.926730 -0.127556 0.183883 + 4 C 6.0000 0 12.011 -1.101720 1.884861 -0.275546 + 5 C 6.0000 0 12.011 -3.084844 1.179096 -2.289792 + 6 C 6.0000 0 12.011 -4.685482 -1.071523 -1.624628 + 7 C 6.0000 0 12.011 -7.195175 -1.016739 -1.235302 + 8 H 1.0000 0 1.008 8.203095 0.664676 1.404263 + 9 H 1.0000 0 1.008 8.698111 -2.642471 2.599278 + 10 H 1.0000 0 1.008 4.150957 -3.089578 3.402730 + 11 H 1.0000 0 1.008 3.887053 2.459895 1.428213 + 12 H 1.0000 0 1.008 1.975685 1.215828 3.902738 + 13 H 1.0000 0 1.008 1.867693 -0.615905 -1.632451 + 14 H 1.0000 0 1.008 0.036786 -1.906729 0.862153 + 15 H 1.0000 0 1.008 -0.166695 3.673419 -0.863593 + 16 H 1.0000 0 1.008 -2.083332 2.312271 1.534161 + 17 H 1.0000 0 1.008 -2.080414 0.795390 -4.101676 + 18 H 1.0000 0 1.008 -4.328849 2.832024 -2.644010 + 19 H 1.0000 0 1.008 -3.689594 -2.898883 -1.434185 + 20 H 1.0000 0 1.008 -8.280169 0.755749 -1.407629 + 21 H 1.0000 0 1.008 -8.264454 -2.732210 -0.740787 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344089315031 0.00000000 0.00000000 + C 2 1 0 1.501630510471 125.63024234 0.00000000 + C 3 2 1 1.538277339218 113.21114220 118.99311007 + C 4 3 2 1.531463560651 113.06149006 178.06305772 + C 5 4 3 1.541720913967 114.73356050 176.97156411 + C 6 5 4 1.503251802735 114.42964993 63.71557176 + C 7 6 5 1.344269824511 125.13254606 115.73371084 + H 1 2 3 1.103328012404 121.36432195 0.90802952 + H 1 2 3 1.101200523398 121.68557533 180.61235464 + H 2 1 3 1.106850545674 118.73949432 178.85345390 + H 3 2 1 1.111813941871 109.88536580 355.79849797 + H 3 2 1 1.114995887956 109.17121108 239.70178215 + H 4 3 2 1.112904242306 109.02756486 300.43204326 + H 4 3 2 1.112217560791 108.90810803 55.38076977 + H 5 4 3 1.112406634174 108.92210654 55.29682406 + H 5 4 3 1.112692247383 109.38559557 299.87217484 + H 6 5 4 1.114924182799 108.31076272 301.90408441 + H 6 5 4 1.110665929534 109.22921108 186.51633676 + H 7 6 5 1.105879698565 116.46133958 296.19840274 + H 8 7 6 1.103511890843 121.31169245 0.67765932 + H 8 7 6 1.101240835020 121.75370820 180.36192265 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.539960704937 0.00000000 0.00000000 + C 2 1 0 2.837670419131 125.63024234 0.00000000 + C 3 2 1 2.906922889138 113.21114220 118.99311007 + C 4 3 2 2.894046713709 113.06149006 178.06305772 + C 5 4 3 2.913430302336 114.73356050 176.97156411 + C 6 5 4 2.840734217493 114.42964993 63.71557176 + C 7 6 5 2.540301818421 125.13254606 115.73371084 + H 1 2 3 2.084987779327 121.36432195 0.90802952 + H 1 2 3 2.080967407753 121.68557533 180.61235464 + H 2 1 3 2.091644402505 118.73949432 178.85345390 + H 3 2 1 2.101023862011 109.88536580 355.79849797 + H 3 2 1 2.107036868684 109.17121108 239.70178215 + H 4 3 2 2.103084231237 109.02756486 300.43204326 + H 4 3 2 2.101786591233 108.90810803 55.38076977 + H 5 4 3 2.102143888146 108.92210654 55.29682406 + H 5 4 3 2.102683618890 109.38559557 299.87217484 + H 6 5 4 2.106901365576 108.31076272 301.90408441 + H 6 5 4 2.098854433096 109.22921108 186.51633676 + H 7 6 5 2.089809767351 116.46133958 296.19840274 + H 8 7 6 2.085335259218 121.31169245 0.67765932 + H 8 7 6 2.081043585678 121.75370820 180.36192265 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3585 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 8971 + la=0 lb=0: 1241 shell pairs + la=1 lb=0: 1372 shell pairs + la=1 lb=1: 396 shell pairs + la=2 lb=0: 353 shell pairs + la=2 lb=1: 195 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.10 + MB left = 4087.90 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.404234942835 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.298e-03 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 93128 +Total number of batches ... 1467 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4233 +Grids setup in 0.7 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.9 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 23.9 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: 10.8 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 -312.5639670564830794 0.00e+00 9.04e-05 1.10e-03 3.86e-03 0.700 0.7 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -312.5639873076116828 -2.03e-05 2.97e-04 3.54e-03 3.05e-03 1.0 + *** Restarting incremental Fock matrix formation *** + 3 -312.5640410763910495 -5.38e-05 7.00e-05 5.19e-04 1.62e-04 0.9 + 4 -312.5640421484130229 -1.07e-06 2.58e-05 2.80e-04 6.37e-05 0.3 + 5 -312.5640419465701143 2.02e-07 1.91e-05 2.10e-04 1.52e-04 0.1 + 6 -312.5640421965844098 -2.50e-07 4.54e-06 4.38e-05 5.76e-06 0.1 + 7 -312.5640421949193524 1.67e-09 2.65e-06 2.80e-05 7.10e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.56404219866488 Eh -8505.29999 eV + +Components: +Nuclear Repulsion : 341.40423494283527 Eh 9290.08153 eV +Electronic Energy : -653.96827714150015 Eh -17795.38152 eV +One Electron Energy: -1095.77538918847586 Eh -29817.56424 eV +Two Electron Energy: 441.80711204697570 Eh 12022.18271 eV + +Virial components: +Potential Energy : -621.19341518994349 Eh -16903.53219 eV +Kinetic Energy : 308.62937299127861 Eh 8398.23220 eV +Virial Ratio : 2.01274884878666 + +DFT components: +N(Alpha) : 30.999972667744 electrons +N(Beta) : 30.999972667744 electrons +N(Total) : 61.999945335489 electrons +E(X) : -45.982793630010 Eh +E(C) : -2.007514732035 Eh +E(XC) : -47.990308362045 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -1.6651e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8044e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6455e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.0468e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 7.0953e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 9.0760e-06 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 4 sec +Finished LeanSCF after 4.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.1 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016856542 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.580898740295 +------------------------- -------------------- + + + + ************************************************************ + * 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 ( 0.8 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000366365 -0.000073593 0.000056230 + 2 C : 0.000210090 -0.000125526 0.000155722 + 3 C : 0.000114936 0.000088862 0.000169988 + 4 C : 0.000072269 -0.000024483 -0.000009094 + 5 C : -0.000011373 0.000264454 -0.000024528 + 6 C : -0.000104628 0.000134775 -0.000221070 + 7 C : -0.000279026 -0.000149544 -0.000119797 + 8 C : -0.000396247 -0.000132971 -0.000011714 + 9 H : 0.000088490 -0.000009233 0.000004589 + 10 H : 0.000060117 -0.000024261 0.000004858 + 11 H : 0.000055261 -0.000049038 0.000047183 + 12 H : 0.000047673 0.000025182 0.000030807 + 13 H : 0.000017943 0.000015422 0.000076461 + 14 H : 0.000037284 -0.000004976 -0.000045675 + 15 H : 0.000028549 -0.000032058 0.000028720 + 16 H : -0.000007513 0.000085866 -0.000027347 + 17 H : -0.000013825 0.000071132 0.000028541 + 18 H : -0.000015082 0.000024550 -0.000083297 + 19 H : -0.000030308 0.000041544 -0.000041107 + 20 H : -0.000091361 -0.000075157 -0.000033369 + 21 H : -0.000086503 -0.000018885 0.000003936 + 22 H : -0.000063113 -0.000032061 0.000009962 + +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 ... 0.0009008898 +RMS gradient ... 0.0001108919 +MAX gradient ... 0.0003962475 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000094345 0.000090485 -0.000022505 + 2 C : -0.000134830 0.000046658 -0.000043161 + 3 C : 0.000021605 -0.000120003 -0.000122231 + 4 C : -0.000038766 -0.000021106 -0.000030972 + 5 C : -0.000019389 0.000032346 -0.000005055 + 6 C : 0.000054030 -0.000204589 0.000376171 + 7 C : -0.000067545 0.000285665 -0.000035536 + 8 C : 0.000213542 -0.000038846 -0.000137987 + 9 H : 0.000032032 -0.000101008 0.000055917 + 10 H : -0.000022353 0.000045996 -0.000027292 + 11 H : -0.000028059 0.000125465 -0.000035297 + 12 H : -0.000009987 -0.000027556 0.000055090 + 13 H : -0.000008390 -0.000022496 0.000047078 + 14 H : 0.000013361 -0.000076418 0.000048877 + 15 H : 0.000084122 0.000018528 -0.000026621 + 16 H : -0.000065163 -0.000008225 -0.000038486 + 17 H : 0.000041654 -0.000035287 0.000005718 + 18 H : -0.000064997 -0.000033508 -0.000077055 + 19 H : 0.000033100 0.000028298 -0.000033808 + 20 H : -0.000001438 0.000040332 0.000069280 + 21 H : 0.000047419 -0.000096350 0.000023865 + 22 H : 0.000014397 0.000071620 -0.000045989 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001335468 -0.0006140818 -0.0001053391 + +Norm of the Cartesian gradient ... 0.0007222628 +RMS gradient ... 0.0000889044 +MAX gradient ... 0.0003761711 + +------- +TIMINGS +------- + +Total SCF gradient time .... 1.091 sec + +Densities .... 0.003 sec ( 0.3%) +One electron gradient .... 0.067 sec ( 6.1%) +RI-J Coulomb gradient .... 0.190 sec ( 17.4%) +XC gradient .... 0.789 sec ( 72.3%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22 +Number of internal coordinates .... 93 +Current Energy .... -312.580898740 Eh +Current gradient norm .... 0.000722263 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 .... 0.999544783 +Lowest eigenvalues of augmented Hessian: + -0.000006481 0.004642578 0.012376245 0.012845237 0.012902071 +Length of the computed step .... 0.030183695 +The final length of the internal step .... 0.030183695 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0031299033 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0077294828 RMS(Int)= 0.0031297539 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000003243 +Previously predicted energy change .... -0.000006429 +Actually observed energy change .... -0.000008796 +Ratio of predicted to observed change .... 1.368211192 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000087964 0.0000050000 NO + RMS gradient 0.0000895301 0.0001000000 YES + MAX gradient 0.0003372672 0.0003000000 NO + RMS step 0.0031299033 0.0020000000 NO + MAX step 0.0134113238 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.10 + Max(Dihed) 0.77 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) 1.3441 -0.000072 0.0001 1.3442 + 2. B(C 2,C 1) 1.5016 -0.000332 0.0001 1.5018 + 3. B(C 3,C 2) 1.5383 -0.000230 0.0002 1.5384 + 4. B(C 4,C 3) 1.5315 -0.000120 0.0002 1.5317 + 5. B(C 5,C 4) 1.5417 -0.000280 0.0003 1.5420 + 6. B(C 6,C 5) 1.5033 -0.000337 0.0006 1.5038 + 7. B(C 7,C 6) 1.3443 -0.000290 0.0001 1.3444 + 8. B(H 8,C 0) 1.1033 -0.000089 0.0001 1.1034 + 9. B(H 9,C 0) 1.1012 -0.000055 0.0001 1.1013 + 10. B(H 10,C 1) 1.1069 -0.000115 0.0000 1.1069 + 11. B(H 11,C 2) 1.1118 -0.000042 -0.0000 1.1118 + 12. B(H 12,C 2) 1.1150 0.000035 0.0000 1.1150 + 13. B(H 13,C 3) 1.1129 -0.000018 0.0001 1.1130 + 14. B(H 14,C 3) 1.1122 -0.000060 -0.0000 1.1122 + 15. B(H 15,C 4) 1.1124 -0.000025 0.0001 1.1125 + 16. B(H 16,C 4) 1.1127 -0.000022 0.0000 1.1127 + 17. B(H 17,C 5) 1.1149 0.000039 -0.0002 1.1147 + 18. B(H 18,C 5) 1.1107 0.000008 -0.0000 1.1106 + 19. B(H 19,C 6) 1.1059 -0.000029 0.0000 1.1059 + 20. B(H 20,C 7) 1.1035 -0.000109 0.0001 1.1036 + 21. B(H 21,C 7) 1.1012 -0.000074 0.0001 1.1013 + 22. A(C 1,C 0,H 9) 121.69 -0.000020 0.01 121.69 + 23. A(C 1,C 0,H 8) 121.36 0.000087 -0.01 121.35 + 24. A(H 8,C 0,H 9) 116.95 -0.000066 0.00 116.95 + 25. A(C 0,C 1,H 10) 118.74 0.000058 -0.00 118.74 + 26. A(C 0,C 1,C 2) 125.63 0.000033 -0.05 125.58 + 27. A(C 2,C 1,H 10) 115.62 -0.000092 0.05 115.68 + 28. A(C 3,C 2,H 11) 109.82 0.000085 -0.01 109.82 + 29. A(C 1,C 2,H 11) 109.89 0.000044 0.01 109.89 + 30. A(C 1,C 2,H 12) 109.17 0.000028 -0.03 109.15 + 31. A(C 1,C 2,C 3) 113.21 -0.000182 0.05 113.26 + 32. A(H 11,C 2,H 12) 106.20 -0.000017 0.01 106.21 + 33. A(C 3,C 2,H 12) 108.29 0.000051 -0.03 108.26 + 34. A(C 2,C 3,C 4) 113.06 -0.000128 -0.01 113.06 + 35. A(H 13,C 3,H 14) 105.76 -0.000064 0.03 105.79 + 36. A(C 4,C 3,H 14) 110.06 0.000103 -0.02 110.04 + 37. A(C 2,C 3,H 14) 108.91 -0.000012 0.06 108.96 + 38. A(C 4,C 3,H 13) 109.75 0.000082 -0.04 109.71 + 39. A(C 2,C 3,H 13) 109.03 0.000022 -0.01 109.02 + 40. A(H 15,C 4,H 16) 105.99 -0.000003 -0.03 105.96 + 41. A(C 5,C 4,H 16) 109.06 0.000083 -0.01 109.04 + 42. A(C 3,C 4,H 16) 109.39 0.000021 0.00 109.39 + 43. A(C 5,C 4,H 15) 108.39 -0.000001 0.01 108.40 + 44. A(C 3,C 4,H 15) 108.92 0.000110 0.02 108.94 + 45. A(C 3,C 4,C 5) 114.73 -0.000197 0.01 114.74 + 46. A(C 6,C 5,H 18) 109.24 0.000064 -0.07 109.16 + 47. A(C 4,C 5,H 18) 109.23 -0.000001 -0.04 109.19 + 48. A(C 6,C 5,H 17) 109.01 -0.000065 0.05 109.06 + 49. A(C 4,C 5,H 17) 108.31 0.000013 0.04 108.35 + 50. A(C 4,C 5,C 6) 114.43 0.000044 -0.07 114.36 + 51. A(H 17,C 5,H 18) 106.31 -0.000065 0.10 106.41 + 52. A(C 5,C 6,C 7) 125.13 0.000056 -0.04 125.09 + 53. A(C 7,C 6,H 19) 118.40 -0.000030 0.02 118.43 + 54. A(C 5,C 6,H 19) 116.46 -0.000026 0.02 116.48 + 55. A(H 20,C 7,H 21) 116.93 -0.000029 -0.02 116.91 + 56. A(C 6,C 7,H 21) 121.75 0.000025 -0.01 121.75 + 57. A(C 6,C 7,H 20) 121.31 0.000005 0.03 121.34 + 58. D(H 10,C 1,C 0,H 9) -0.53 0.000013 -0.01 -0.55 + 59. D(H 10,C 1,C 0,H 8) 179.76 0.000009 -0.01 179.75 + 60. D(C 2,C 1,C 0,H 8) 0.91 0.000013 -0.03 0.87 + 61. D(C 2,C 1,C 0,H 9) -179.39 0.000017 -0.04 -179.43 + 62. D(C 3,C 2,C 1,C 0) 118.99 0.000009 0.06 119.05 + 63. D(H 11,C 2,C 1,C 0) -4.20 -0.000005 0.03 -4.18 + 64. D(H 12,C 2,C 1,C 0) -120.30 -0.000026 0.03 -120.27 + 65. D(H 11,C 2,C 1,H 10) 176.91 -0.000003 0.00 176.91 + 66. D(C 3,C 2,C 1,H 10) -59.89 0.000011 0.03 -59.86 + 67. D(H 13,C 3,C 2,H 11) 63.66 0.000006 -0.08 63.58 + 68. D(C 4,C 3,C 2,H 12) 56.86 0.000025 -0.03 56.83 + 69. D(C 4,C 3,C 2,H 11) -58.71 -0.000029 -0.02 -58.72 + 70. D(H 13,C 3,C 2,C 1) -59.57 0.000014 -0.12 -59.69 + 71. D(H 13,C 3,C 2,H 12) 179.23 0.000060 -0.10 179.13 + 72. D(C 4,C 3,C 2,C 1) 178.06 -0.000021 -0.05 178.01 + 73. D(H 15,C 4,C 3,H 14) 177.33 0.000014 -0.24 177.09 + 74. D(H 15,C 4,C 3,H 13) -66.67 0.000043 -0.24 -66.91 + 75. D(H 15,C 4,C 3,C 2) 55.30 0.000044 -0.30 55.00 + 76. D(C 5,C 4,C 3,H 14) -60.99 -0.000039 -0.21 -61.21 + 77. D(C 5,C 4,C 3,H 13) 55.01 -0.000010 -0.22 54.79 + 78. D(C 5,C 4,C 3,C 2) 176.97 -0.000009 -0.27 176.71 + 79. D(H 17,C 5,C 4,H 15) 63.87 0.000028 -0.13 63.74 + 80. D(H 17,C 5,C 4,C 3) -58.10 0.000019 -0.16 -58.26 + 81. D(C 6,C 5,C 4,H 16) -59.36 0.000024 -0.11 -59.47 + 82. D(C 6,C 5,C 4,H 15) -174.32 -0.000016 -0.07 -174.39 + 83. D(H 17,C 5,C 4,H 16) 178.83 0.000068 -0.16 178.66 + 84. D(C 6,C 5,C 4,C 3) 63.72 -0.000025 -0.11 63.61 + 85. D(H 19,C 6,C 5,C 4) -63.80 0.000068 -0.70 -64.50 + 86. D(C 7,C 6,C 5,H 18) -7.06 0.000008 -0.61 -7.67 + 87. D(C 7,C 6,C 5,H 17) -122.84 0.000086 -0.72 -123.56 + 88. D(C 7,C 6,C 5,C 4) 115.73 0.000087 -0.77 114.97 + 89. D(H 19,C 6,C 5,H 17) 57.63 0.000067 -0.65 56.98 + 90. D(H 21,C 7,C 6,H 19) -0.11 -0.000007 0.03 -0.08 + 91. D(H 21,C 7,C 6,C 5) -179.64 -0.000027 0.11 -179.53 + 92. D(H 20,C 7,C 6,H 19) -179.80 -0.000007 0.04 -179.76 + 93. D(H 20,C 7,C 6,C 5) 0.68 -0.000027 0.11 0.79 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.770 %) +Internal coordinates : 0.000 s ( 1.001 %) +B/P matrices and projection : 0.001 s (36.042 %) +Hessian update/contruction : 0.000 s ( 9.742 %) +Making the step : 0.001 s (32.229 %) +Converting the step to Cartesian: 0.000 s ( 2.965 %) +Storing new data : 0.000 s ( 1.040 %) +Checking convergence : 0.000 s ( 1.271 %) +Final printing : 0.000 s (14.902 %) +Total time : 0.003 s + +Time for energy+gradient : 8.439 s +Time for complete geometry iter : 8.974 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.904997 -0.574359 1.158909 + C 2.585473 -0.684681 1.390251 + C 1.557919 0.374354 1.111158 + C 0.488584 -0.068672 0.097729 + C -0.584091 0.996960 -0.146885 + C -1.631406 0.625040 -1.215828 + C -2.477423 -0.568178 -0.866553 + C -3.803532 -0.537863 -0.647789 + H 4.339471 0.350272 0.742054 + H 4.602009 -1.397756 1.380192 + H 2.195485 -1.633701 1.805581 + H 2.057166 1.300408 0.751659 + H 1.045405 0.646567 2.063266 + H 0.985588 -0.328543 -0.863585 + H 0.016480 -1.008974 0.458222 + H -0.088547 1.943951 -0.455448 + H -1.105874 1.222283 0.809703 + H -1.098849 0.425575 -2.174564 + H -2.291746 1.498955 -1.399543 + H -1.951337 -1.536908 -0.778365 + H -4.376985 0.401736 -0.726778 + H -4.368789 -1.446469 -0.387289 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.379375 -1.085381 2.190021 + 1 C 6.0000 0 12.011 4.885836 -1.293859 2.627194 + 2 C 6.0000 0 12.011 2.944041 0.707426 2.099783 + 3 C 6.0000 0 12.011 0.923290 -0.129771 0.184680 + 4 C 6.0000 0 12.011 -1.103773 1.883981 -0.277572 + 5 C 6.0000 0 12.011 -3.082911 1.181155 -2.297581 + 6 C 6.0000 0 12.011 -4.681651 -1.073700 -1.637549 + 7 C 6.0000 0 12.011 -7.187634 -1.016413 -1.224144 + 8 H 1.0000 0 1.008 8.200412 0.661918 1.402279 + 9 H 1.0000 0 1.008 8.696537 -2.641376 2.608184 + 10 H 1.0000 0 1.008 4.148865 -3.087247 3.412053 + 11 H 1.0000 0 1.008 3.887480 2.457415 1.420429 + 12 H 1.0000 0 1.008 1.975528 1.221834 3.899009 + 13 H 1.0000 0 1.008 1.862492 -0.620857 -1.631938 + 14 H 1.0000 0 1.008 0.031143 -1.906684 0.865914 + 15 H 1.0000 0 1.008 -0.167329 3.673535 -0.860672 + 16 H 1.0000 0 1.008 -2.089799 2.309779 1.530117 + 17 H 1.0000 0 1.008 -2.076524 0.804220 -4.109330 + 18 H 1.0000 0 1.008 -4.330772 2.832614 -2.644753 + 19 H 1.0000 0 1.008 -3.687492 -2.904335 -1.470896 + 20 H 1.0000 0 1.008 -8.271302 0.759171 -1.373412 + 21 H 1.0000 0 1.008 -8.255814 -2.733429 -0.731871 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344185234213 0.00000000 0.00000000 + C 2 1 0 1.501770103374 125.57815405 0.00000000 + C 3 2 1 1.538436837396 113.26225850 119.04867290 + C 4 3 2 1.531678632498 113.05629795 178.01050431 + C 5 4 3 1.542021856040 114.74338003 176.70531449 + C 6 5 4 1.503830267677 114.35953990 63.60724540 + C 7 6 5 1.344374329263 125.08796609 114.96499016 + H 1 2 3 1.103394149266 121.35468928 0.87432678 + H 1 2 3 1.101260635186 121.69268351 180.57175175 + H 2 1 3 1.106900156917 118.73800342 178.87949814 + H 3 2 1 1.111783771817 109.89058713 355.82389798 + H 3 2 1 1.115025909367 109.14567097 239.72856365 + H 4 3 2 1.112955364325 109.01579957 300.31171052 + H 4 3 2 1.112207421381 108.96506506 55.32123582 + H 5 4 3 1.112460415626 108.94018341 55.00178025 + H 5 4 3 1.112693712115 109.39007268 299.60017803 + H 6 5 4 1.114709798904 108.35409441 301.74428351 + H 6 5 4 1.110642548272 109.18972500 186.23155005 + H 7 6 5 1.105885080568 116.48363971 295.50037584 + H 8 7 6 1.103599893762 121.33975640 0.78912560 + H 8 7 6 1.101335497513 121.74634286 180.46824572 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540141965924 0.00000000 0.00000000 + C 2 1 0 2.837934211487 125.57815405 0.00000000 + C 3 2 1 2.907224297015 113.26225850 119.04867290 + C 4 3 2 2.894453140601 113.05629795 178.01050431 + C 5 4 3 2.913999000436 114.74338003 176.70531449 + C 6 5 4 2.841827357812 114.35953990 63.60724540 + C 7 6 5 2.540499303781 125.08796609 114.96499016 + H 1 2 3 2.085112759884 121.35468928 0.87432678 + H 1 2 3 2.081081002570 121.69268351 180.57175175 + H 2 1 3 2.091738154168 118.73800342 178.87949814 + H 3 2 1 2.100966848872 109.89058713 355.82389798 + H 3 2 1 2.107093600930 109.14567097 239.72856365 + H 4 3 2 2.103180837852 109.01579957 300.31171052 + H 4 3 2 2.101767430524 108.96506506 55.32123582 + H 5 4 3 2.102245520362 108.94018341 55.00178025 + H 5 4 3 2.102686386834 109.39007268 299.60017803 + H 6 5 4 2.106496238728 108.35409441 301.74428351 + H 6 5 4 2.098810248914 109.18972500 186.23155005 + H 7 6 5 2.089819937862 116.48363971 295.50037584 + H 8 7 6 2.085501560635 121.33975640 0.78912560 + H 8 7 6 2.081222471866 121.74634286 180.46824572 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3585 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 8975 + la=0 lb=0: 1241 shell pairs + la=1 lb=0: 1372 shell pairs + la=1 lb=1: 396 shell pairs + la=2 lb=0: 353 shell pairs + la=2 lb=1: 195 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.10 + MB left = 4087.90 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.406517038160 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.297e-03 +Time for diagonalization ... 0.003 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 ... 93131 +Total number of batches ... 1468 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4233 +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: 23.9 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: 10.8 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 -312.5639620521210418 0.00e+00 9.32e-05 1.23e-03 4.35e-03 0.700 0.1 + 2 -312.5639842984712686 -2.22e-05 9.21e-05 1.19e-03 3.43e-03 0.700 0.1 + ***Turning on AO-DIIS*** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 3 -312.5640020838549162 -1.78e-05 2.49e-04 3.11e-03 2.53e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 4 -312.5640446113449116 -4.25e-05 3.18e-05 2.16e-04 7.68e-05 0.1 + 5 -312.5640447880410875 -1.77e-07 2.01e-05 2.43e-04 6.44e-05 0.1 + 6 -312.5640447262246653 6.18e-08 1.49e-05 1.51e-04 1.02e-04 0.1 + 7 -312.5640448312038870 -1.05e-07 5.23e-06 5.24e-05 7.09e-06 0.1 + 8 -312.5640448257771595 5.43e-09 3.16e-06 3.25e-05 6.81e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 8 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.56404483291044 Eh -8505.30006 eV + +Components: +Nuclear Repulsion : 341.40651703815956 Eh 9290.14363 eV +Electronic Energy : -653.97056187107000 Eh -17795.44369 eV +One Electron Energy: -1095.78172070523487 Eh -29817.73652 eV +Two Electron Energy: 441.81115883416487 Eh 12022.29283 eV + +Virial components: +Potential Energy : -621.19044986301719 Eh -16903.45150 eV +Kinetic Energy : 308.62640503010675 Eh 8398.15143 eV +Virial Ratio : 2.01275859660297 + +DFT components: +N(Alpha) : 30.999971774359 electrons +N(Beta) : 30.999971774359 electrons +N(Total) : 61.999943548719 electrons +E(X) : -45.982085743874 Eh +E(C) : -2.007450990072 Eh +E(XC) : -47.989536733946 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.4267e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2493e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 3.1611e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.5265e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 6.8070e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0080e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016858232 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.580903065321 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000366143 -0.000073543 0.000056389 + 2 C : 0.000209995 -0.000125349 0.000156062 + 3 C : 0.000114998 0.000088983 0.000169672 + 4 C : 0.000072598 -0.000024589 -0.000008466 + 5 C : -0.000011000 0.000264627 -0.000024375 + 6 C : -0.000104575 0.000135110 -0.000221646 + 7 C : -0.000278746 -0.000149611 -0.000121180 + 8 C : -0.000397261 -0.000133221 -0.000010802 + 9 H : 0.000088458 -0.000009276 0.000004619 + 10 H : 0.000060065 -0.000024262 0.000004921 + 11 H : 0.000055172 -0.000049009 0.000047290 + 12 H : 0.000047761 0.000025140 0.000030723 + 13 H : 0.000017926 0.000015481 0.000076318 + 14 H : 0.000037329 -0.000005109 -0.000045459 + 15 H : 0.000028607 -0.000032172 0.000028983 + 16 H : -0.000007436 0.000085892 -0.000027224 + 17 H : -0.000013614 0.000071143 0.000028612 + 18 H : -0.000015061 0.000024725 -0.000083624 + 19 H : -0.000030288 0.000041482 -0.000041277 + 20 H : -0.000090946 -0.000075286 -0.000033965 + 21 H : -0.000086901 -0.000018955 0.000004256 + 22 H : -0.000063225 -0.000032200 0.000010174 + +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 ... 0.0009016815 +RMS gradient ... 0.0001109893 +MAX gradient ... 0.0003972613 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000055263 0.000123317 -0.000040337 + 2 C : -0.000229287 -0.000040031 0.000063961 + 3 C : 0.000207537 0.000028199 -0.000217171 + 4 C : -0.000058207 -0.000163962 0.000112466 + 5 C : -0.000055530 0.000030738 0.000023988 + 6 C : 0.000262001 0.000006414 -0.000038442 + 7 C : -0.000107960 0.000056773 0.000051656 + 8 C : 0.000181515 0.000063823 -0.000117082 + 9 H : 0.000039428 -0.000061430 0.000033474 + 10 H : 0.000003266 0.000022133 -0.000011643 + 11 H : 0.000004125 0.000060176 -0.000019924 + 12 H : -0.000021510 -0.000021052 0.000051408 + 13 H : -0.000032383 -0.000055527 0.000042857 + 14 H : 0.000008150 -0.000016390 0.000010461 + 15 H : 0.000028564 0.000025501 -0.000041322 + 16 H : -0.000082996 0.000031465 0.000007201 + 17 H : 0.000052001 0.000001021 0.000009135 + 18 H : -0.000059484 -0.000060277 -0.000020156 + 19 H : -0.000056877 -0.000017657 0.000071231 + 20 H : 0.000008650 0.000022495 0.000031853 + 21 H : -0.000023804 -0.000071497 0.000015013 + 22 H : -0.000011937 0.000035767 -0.000018630 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001378528 -0.0006128801 -0.0001034745 + +Norm of the Cartesian gradient ... 0.0006446617 +RMS gradient ... 0.0000793524 +MAX gradient ... 0.0002620014 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.763 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.032 sec ( 4.2%) +RI-J Coulomb gradient .... 0.163 sec ( 21.3%) +XC gradient .... 0.528 sec ( 69.2%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22 +Number of internal coordinates .... 93 +Current Energy .... -312.580903065 Eh +Current gradient norm .... 0.000644662 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 .... 0.999761907 +Lowest eigenvalues of augmented Hessian: + -0.000002709 0.003355121 0.011301391 0.012848517 0.012902746 +Length of the computed step .... 0.021825582 +The final length of the internal step .... 0.021825582 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0022632074 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0061624547 RMS(Int)= 0.0022633476 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000001355 +Previously predicted energy change .... -0.000003243 +Actually observed energy change .... -0.000004325 +Ratio of predicted to observed change .... 1.333504879 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000043250 0.0000050000 YES + RMS gradient 0.0000561626 0.0001000000 YES + MAX gradient 0.0002341544 0.0003000000 YES + RMS step 0.0022632074 0.0020000000 NO + MAX step 0.0095489178 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.03 + Max(Dihed) 0.55 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3442 0.000007 0.0000 1.3442 + 2. B(C 2,C 1) 1.5018 -0.000234 0.0003 1.5021 + 3. B(C 3,C 2) 1.5384 -0.000116 0.0002 1.5386 + 4. B(C 4,C 3) 1.5317 -0.000010 0.0001 1.5317 + 5. B(C 5,C 4) 1.5420 -0.000138 0.0003 1.5423 + 6. B(C 6,C 5) 1.5038 -0.000104 0.0003 1.5042 + 7. B(C 7,C 6) 1.3444 -0.000154 0.0001 1.3445 + 8. B(H 8,C 0) 1.1034 -0.000044 0.0001 1.1035 + 9. B(H 9,C 0) 1.1013 -0.000018 0.0000 1.1013 + 10. B(H 10,C 1) 1.1069 -0.000064 0.0001 1.1070 + 11. B(H 11,C 2) 1.1118 -0.000040 0.0000 1.1118 + 12. B(H 12,C 2) 1.1150 0.000034 -0.0000 1.1150 + 13. B(H 13,C 3) 1.1130 -0.000001 0.0000 1.1130 + 14. B(H 14,C 3) 1.1122 -0.000047 0.0001 1.1123 + 15. B(H 15,C 4) 1.1125 -0.000012 0.0000 1.1125 + 16. B(H 16,C 4) 1.1127 -0.000017 0.0000 1.1127 + 17. B(H 17,C 5) 1.1147 -0.000003 -0.0001 1.1146 + 18. B(H 18,C 5) 1.1106 0.000008 -0.0000 1.1106 + 19. B(H 19,C 6) 1.1059 -0.000012 0.0000 1.1059 + 20. B(H 20,C 7) 1.1036 -0.000050 0.0001 1.1037 + 21. B(H 21,C 7) 1.1013 -0.000025 0.0001 1.1014 + 22. A(C 1,C 0,H 9) 121.69 -0.000012 0.01 121.70 + 23. A(C 1,C 0,H 8) 121.35 0.000072 -0.01 121.34 + 24. A(H 8,C 0,H 9) 116.95 -0.000060 0.01 116.96 + 25. A(C 0,C 1,H 10) 118.74 0.000065 -0.01 118.73 + 26. A(C 0,C 1,C 2) 125.58 -0.000094 -0.01 125.57 + 27. A(C 2,C 1,H 10) 115.68 0.000029 0.02 115.69 + 28. A(C 3,C 2,H 11) 109.81 0.000049 -0.02 109.79 + 29. A(C 1,C 2,H 11) 109.89 0.000030 -0.01 109.88 + 30. A(C 1,C 2,H 12) 109.15 -0.000014 0.00 109.15 + 31. A(C 1,C 2,C 3) 113.26 -0.000058 0.03 113.29 + 32. A(H 11,C 2,H 12) 106.21 0.000011 -0.00 106.21 + 33. A(C 3,C 2,H 12) 108.26 -0.000015 0.00 108.26 + 34. A(C 2,C 3,C 4) 113.06 -0.000102 0.01 113.07 + 35. A(H 13,C 3,H 14) 105.79 -0.000028 0.02 105.81 + 36. A(C 4,C 3,H 14) 110.04 0.000041 -0.02 110.02 + 37. A(C 2,C 3,H 14) 108.97 0.000048 0.01 108.98 + 38. A(C 4,C 3,H 13) 109.71 0.000036 -0.02 109.69 + 39. A(C 2,C 3,H 13) 109.02 0.000009 -0.00 109.02 + 40. A(H 15,C 4,H 16) 105.96 -0.000039 -0.01 105.95 + 41. A(C 5,C 4,H 16) 109.04 0.000095 -0.02 109.02 + 42. A(C 3,C 4,H 16) 109.39 0.000006 0.00 109.39 + 43. A(C 5,C 4,H 15) 108.40 -0.000016 0.01 108.41 + 44. A(C 3,C 4,H 15) 108.94 0.000112 -0.01 108.93 + 45. A(C 3,C 4,C 5) 114.74 -0.000151 0.03 114.77 + 46. A(C 6,C 5,H 18) 109.16 -0.000099 -0.01 109.16 + 47. A(C 4,C 5,H 18) 109.19 0.000027 -0.02 109.17 + 48. A(C 6,C 5,H 17) 109.06 -0.000037 0.03 109.09 + 49. A(C 4,C 5,H 17) 108.35 0.000082 -0.00 108.35 + 50. A(C 4,C 5,C 6) 114.36 -0.000044 -0.03 114.33 + 51. A(H 17,C 5,H 18) 106.41 0.000082 0.03 106.44 + 52. A(C 5,C 6,C 7) 125.09 -0.000021 -0.02 125.07 + 53. A(C 7,C 6,H 19) 118.43 0.000018 0.01 118.43 + 54. A(C 5,C 6,H 19) 116.48 0.000003 0.01 116.49 + 55. A(H 20,C 7,H 21) 116.91 -0.000064 0.00 116.91 + 56. A(C 6,C 7,H 21) 121.75 -0.000002 -0.00 121.74 + 57. A(C 6,C 7,H 20) 121.34 0.000065 0.00 121.34 + 58. D(H 10,C 1,C 0,H 9) -0.55 0.000008 -0.01 -0.56 + 59. D(H 10,C 1,C 0,H 8) 179.75 0.000007 -0.01 179.75 + 60. D(C 2,C 1,C 0,H 8) 0.87 0.000004 -0.03 0.85 + 61. D(C 2,C 1,C 0,H 9) -179.43 0.000005 -0.03 -179.46 + 62. D(C 3,C 2,C 1,C 0) 119.05 0.000031 0.02 119.06 + 63. D(H 11,C 2,C 1,C 0) -4.18 -0.000013 0.03 -4.14 + 64. D(H 12,C 2,C 1,C 0) -120.27 -0.000035 0.04 -120.23 + 65. D(H 11,C 2,C 1,H 10) 176.91 -0.000017 0.01 176.93 + 66. D(C 3,C 2,C 1,H 10) -59.86 0.000028 -0.00 -59.86 + 67. D(H 13,C 3,C 2,H 11) 63.58 0.000000 -0.08 63.50 + 68. D(C 4,C 3,C 2,H 12) 56.83 0.000047 -0.07 56.76 + 69. D(C 4,C 3,C 2,H 11) -58.72 0.000016 -0.06 -58.78 + 70. D(H 13,C 3,C 2,C 1) -59.69 -0.000034 -0.07 -59.75 + 71. D(H 13,C 3,C 2,H 12) 179.13 0.000031 -0.09 179.04 + 72. D(C 4,C 3,C 2,C 1) 178.01 -0.000018 -0.05 177.96 + 73. D(H 15,C 4,C 3,H 14) 177.09 0.000016 -0.08 177.01 + 74. D(H 15,C 4,C 3,H 13) -66.91 0.000027 -0.08 -66.99 + 75. D(H 15,C 4,C 3,C 2) 55.00 -0.000005 -0.09 54.91 + 76. D(C 5,C 4,C 3,H 14) -61.21 -0.000024 -0.06 -61.26 + 77. D(C 5,C 4,C 3,H 13) 54.79 -0.000013 -0.06 54.74 + 78. D(C 5,C 4,C 3,C 2) 176.71 -0.000045 -0.06 176.64 + 79. D(H 17,C 5,C 4,H 15) 63.74 0.000035 -0.15 63.59 + 80. D(H 17,C 5,C 4,C 3) -58.26 0.000004 -0.16 -58.42 + 81. D(C 6,C 5,C 4,H 16) -59.47 0.000014 -0.14 -59.61 + 82. D(C 6,C 5,C 4,H 15) -174.39 0.000019 -0.13 -174.52 + 83. D(H 17,C 5,C 4,H 16) 178.66 0.000031 -0.16 178.50 + 84. D(C 6,C 5,C 4,C 3) 63.61 -0.000012 -0.14 63.47 + 85. D(H 19,C 6,C 5,C 4) -64.50 0.000009 -0.50 -65.00 + 86. D(C 7,C 6,C 5,H 18) -7.67 0.000076 -0.50 -8.17 + 87. D(C 7,C 6,C 5,H 17) -123.56 0.000053 -0.54 -124.10 + 88. D(C 7,C 6,C 5,C 4) 114.96 0.000005 -0.55 114.42 + 89. D(H 19,C 6,C 5,H 17) 56.98 0.000058 -0.50 56.48 + 90. D(H 21,C 7,C 6,H 19) -0.08 -0.000005 0.01 -0.06 + 91. D(H 21,C 7,C 6,C 5) -179.53 -0.000001 0.06 -179.47 + 92. D(H 20,C 7,C 6,H 19) -179.76 -0.000007 0.02 -179.74 + 93. D(H 20,C 7,C 6,C 5) 0.79 -0.000002 0.06 0.85 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.864 %) +Internal coordinates : 0.000 s ( 1.080 %) +B/P matrices and projection : 0.001 s (38.505 %) +Hessian update/contruction : 0.000 s (10.112 %) +Making the step : 0.001 s (30.294 %) +Converting the step to Cartesian: 0.000 s ( 3.025 %) +Storing new data : 0.000 s ( 1.080 %) +Checking convergence : 0.000 s ( 1.296 %) +Final printing : 0.000 s (13.656 %) +Total time : 0.002 s + +Time for energy+gradient : 4.835 s +Time for complete geometry iter : 5.380 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.903917 -0.575473 1.161188 + C 2.584154 -0.684823 1.391754 + C 1.557265 0.374679 1.110388 + C 0.487721 -0.068529 0.096985 + C -0.584576 0.997339 -0.148701 + C -1.631405 0.626161 -1.218772 + C -2.475917 -0.569063 -0.871286 + C -3.800417 -0.538829 -0.642223 + H 4.338859 0.348402 0.742948 + H 4.600521 -1.398719 1.384495 + H 2.193589 -1.633121 1.808427 + H 2.057536 1.299677 0.749457 + H 1.044656 0.649064 2.061775 + H 0.984726 -0.328998 -0.864188 + H 0.014803 -1.008306 0.457958 + H -0.088281 1.944301 -0.456296 + H -1.107448 1.222606 0.807333 + H -1.098446 0.429579 -2.177775 + H -2.293037 1.499557 -1.400130 + H -1.950036 -1.538773 -0.793083 + H -4.373645 0.401782 -0.711373 + H -4.364539 -1.448515 -0.382785 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.377335 -1.087486 2.194328 + 1 C 6.0000 0 12.011 4.883343 -1.294127 2.630033 + 2 C 6.0000 0 12.011 2.942804 0.708041 2.098330 + 3 C 6.0000 0 12.011 0.921660 -0.129501 0.183275 + 4 C 6.0000 0 12.011 -1.104688 1.884698 -0.281004 + 5 C 6.0000 0 12.011 -3.082909 1.183274 -2.303144 + 6 C 6.0000 0 12.011 -4.678805 -1.075373 -1.646492 + 7 C 6.0000 0 12.011 -7.181747 -1.018240 -1.213627 + 8 H 1.0000 0 1.008 8.199255 0.658385 1.403969 + 9 H 1.0000 0 1.008 8.693725 -2.643196 2.616317 + 10 H 1.0000 0 1.008 4.145283 -3.086152 3.417432 + 11 H 1.0000 0 1.008 3.888179 2.456033 1.416269 + 12 H 1.0000 0 1.008 1.974113 1.226554 3.896190 + 13 H 1.0000 0 1.008 1.860863 -0.621716 -1.633079 + 14 H 1.0000 0 1.008 0.027973 -1.905423 0.865415 + 15 H 1.0000 0 1.008 -0.166826 3.674196 -0.862275 + 16 H 1.0000 0 1.008 -2.092773 2.310390 1.525638 + 17 H 1.0000 0 1.008 -2.075762 0.811787 -4.115398 + 18 H 1.0000 0 1.008 -4.333213 2.833752 -2.645863 + 19 H 1.0000 0 1.008 -3.685034 -2.907860 -1.498710 + 20 H 1.0000 0 1.008 -8.264992 0.759258 -1.344301 + 21 H 1.0000 0 1.008 -8.247783 -2.737296 -0.723358 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344207599267 0.00000000 0.00000000 + C 2 1 0 1.502068944013 125.57074308 0.00000000 + C 3 2 1 1.538617284791 113.29217003 119.06382045 + C 4 3 2 1.531749971267 113.06813140 177.96215553 + C 5 4 3 1.542295838951 114.76976611 176.64160156 + C 6 5 4 1.504163518996 114.33277007 63.46768591 + C 7 6 5 1.344500879068 125.07071427 114.41807486 + H 1 2 3 1.103469129792 121.33972418 0.84737497 + H 1 2 3 1.101297703781 121.69770390 180.54195354 + H 2 1 3 1.106990498614 118.72787891 178.89897592 + H 3 2 1 1.111828619840 109.87879283 355.85590818 + H 3 2 1 1.114985244368 109.15061020 239.76716610 + H 4 3 2 1.112974012001 109.01463205 300.24667712 + H 4 3 2 1.112265593973 108.97703437 55.28303878 + H 5 4 3 1.112501797674 108.92677158 54.91161675 + H 5 4 3 1.112717591824 109.39137911 299.52386210 + H 6 5 4 1.114619827703 108.35178375 301.58328533 + H 6 5 4 1.110616249136 109.17105327 186.04859551 + H 7 6 5 1.105895410679 116.49446042 294.99805071 + H 8 7 6 1.103685733880 121.34165649 0.85357990 + H 8 7 6 1.101394382455 121.74422008 180.52703624 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540184229751 0.00000000 0.00000000 + C 2 1 0 2.838498938452 125.57074308 0.00000000 + C 3 2 1 2.907565293173 113.29217003 119.06382045 + C 4 3 2 2.894587951336 113.06813140 177.96215553 + C 5 4 3 2.914516753103 114.76976611 176.64160156 + C 6 5 4 2.842457111539 114.33277007 63.46768591 + C 7 6 5 2.540738448254 125.07071427 114.41807486 + H 1 2 3 2.085254452542 121.33972418 0.84737497 + H 1 2 3 2.081151052062 121.69770390 180.54195354 + H 2 1 3 2.091908875233 118.72787891 178.89897592 + H 3 2 1 2.101051599353 109.87879283 355.85590818 + H 3 2 1 2.107016755219 109.15061020 239.76716610 + H 4 3 2 2.103216076853 109.01463205 300.24667712 + H 4 3 2 2.101877360791 108.97703437 55.28303878 + H 5 4 3 2.102323721099 108.92677158 54.91161675 + H 5 4 3 2.102731512944 109.39137911 299.52386210 + H 6 5 4 2.106326217797 108.35178375 301.58328533 + H 6 5 4 2.098760550750 109.17105327 186.04859551 + H 7 6 5 2.089839458943 116.49446042 294.99805071 + H 8 7 6 2.085663774949 121.34165649 0.85357990 + H 8 7 6 2.081333748279 121.74422008 180.52703624 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3584 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 8975 + la=0 lb=0: 1241 shell pairs + la=1 lb=0: 1372 shell pairs + la=1 lb=1: 395 shell pairs + la=2 lb=0: 353 shell pairs + la=2 lb=1: 195 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.10 + MB left = 4087.90 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.396630235988 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.297e-03 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 93132 +Total number of batches ... 1468 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4233 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 23.9 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 0.6 sec +Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5639970671729770 0.00e+00 7.13e-05 9.80e-04 3.50e-03 0.700 0.1 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 2 -312.5640103688479030 -1.33e-05 2.35e-04 3.15e-03 2.76e-03 0.1 + *** Restarting incremental Fock matrix formation *** + 3 -312.5640457885118622 -3.54e-05 5.52e-05 4.49e-04 1.43e-04 0.2 + 4 -312.5640465397603975 -7.51e-07 9.53e-06 8.80e-05 1.23e-05 0.1 + 5 -312.5640465228634639 1.69e-08 6.05e-06 6.86e-05 3.29e-05 0.1 + 6 -312.5640465446075495 -2.17e-08 4.42e-06 5.31e-05 1.26e-05 0.1 + 7 -312.5640465462040538 -1.60e-09 2.80e-06 3.07e-05 1.45e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.56404654724554 Eh -8505.30011 eV + +Components: +Nuclear Repulsion : 341.39663023598791 Eh 9289.87460 eV +Electronic Energy : -653.96067678323345 Eh -17795.17470 eV +One Electron Energy: -1095.76330601896188 Eh -29817.23544 eV +Two Electron Energy: 441.80262923572843 Eh 12022.06073 eV + +Virial components: +Potential Energy : -621.18766515921288 Eh -16903.37572 eV +Kinetic Energy : 308.62361861196740 Eh 8398.07561 eV +Virial Ratio : 2.01276774588089 + +DFT components: +N(Alpha) : 30.999970842295 electrons +N(Beta) : 30.999970842295 electrons +N(Total) : 61.999941684590 electrons +E(X) : -45.981418633243 Eh +E(C) : -2.007390190309 Eh +E(XC) : -47.988808823552 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.5965e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0718e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.7956e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7554e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.4510e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0207e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.2 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016858342 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.580904888808 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000365940 -0.000073694 0.000056675 + 2 C : 0.000209819 -0.000125286 0.000156324 + 3 C : 0.000114980 0.000089092 0.000169476 + 4 C : 0.000073028 -0.000024430 -0.000008275 + 5 C : -0.000010645 0.000264891 -0.000024551 + 6 C : -0.000104637 0.000135393 -0.000222044 + 7 C : -0.000278599 -0.000149751 -0.000122122 + 8 C : -0.000397936 -0.000133636 -0.000009863 + 9 H : 0.000088427 -0.000009339 0.000004684 + 10 H : 0.000060006 -0.000024283 0.000004990 + 11 H : 0.000055092 -0.000049017 0.000047383 + 12 H : 0.000047775 0.000025110 0.000030686 + 13 H : 0.000017886 0.000015546 0.000076265 + 14 H : 0.000037418 -0.000005131 -0.000045384 + 15 H : 0.000028714 -0.000032151 0.000029064 + 16 H : -0.000007361 0.000085891 -0.000027211 + 17 H : -0.000013431 0.000071204 0.000028579 + 18 H : -0.000015090 0.000024866 -0.000083814 + 19 H : -0.000030295 0.000041506 -0.000041401 + 20 H : -0.000090655 -0.000075399 -0.000034388 + 21 H : -0.000087168 -0.000019059 0.000004564 + 22 H : -0.000063268 -0.000032323 0.000010362 + +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 ... 0.0009023631 +RMS gradient ... 0.0001110732 +MAX gradient ... 0.0003979358 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000038823 0.000070824 -0.000019634 + 2 C : -0.000119217 -0.000071543 0.000081317 + 3 C : 0.000168365 0.000082395 -0.000130922 + 4 C : -0.000036025 -0.000114519 0.000106520 + 5 C : -0.000044117 -0.000011192 -0.000004251 + 6 C : 0.000237024 0.000129332 -0.000188340 + 7 C : -0.000075058 -0.000071336 0.000069238 + 8 C : 0.000089738 0.000068549 -0.000075870 + 9 H : 0.000034760 -0.000015429 0.000009010 + 10 H : 0.000020693 0.000003145 0.000003278 + 11 H : 0.000013104 -0.000004680 -0.000000379 + 12 H : -0.000019653 -0.000004273 0.000024319 + 13 H : -0.000027733 -0.000041422 0.000018514 + 14 H : -0.000000645 0.000016270 -0.000012485 + 15 H : -0.000009790 0.000011578 -0.000023221 + 16 H : -0.000044601 0.000034599 0.000035003 + 17 H : 0.000032646 0.000015852 0.000010760 + 18 H : -0.000030800 -0.000041927 0.000008357 + 19 H : -0.000072896 -0.000036975 0.000075828 + 20 H : 0.000008450 0.000002168 0.000009022 + 21 H : -0.000057139 -0.000026066 0.000008035 + 22 H : -0.000028284 0.000004653 -0.000004098 + +Difference to translation invariance: + : -0.0000000000 -0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001422193 -0.0006132593 -0.0001047995 + +Norm of the Cartesian gradient ... 0.0005372341 +RMS gradient ... 0.0000661289 +MAX gradient ... 0.0002370239 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.788 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.036 sec ( 4.6%) +RI-J Coulomb gradient .... 0.174 sec ( 22.0%) +XC gradient .... 0.537 sec ( 68.1%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22 +Number of internal coordinates .... 93 +Current Energy .... -312.580904889 Eh +Current gradient norm .... 0.000537234 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 .... 0.999891624 +Lowest eigenvalues of augmented Hessian: + -0.000001204 0.002670514 0.009866191 0.012855005 0.012902875 +Length of the computed step .... 0.014723689 +The final length of the internal step .... 0.014723689 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0015267754 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0044895607 RMS(Int)= 0.0015268717 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000602 +Previously predicted energy change .... -0.000001355 +Actually observed energy change .... -0.000001823 +Ratio of predicted to observed change .... 1.345686634 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000018235 0.0000050000 YES + RMS gradient 0.0000334250 0.0001000000 YES + MAX gradient 0.0001342606 0.0003000000 YES + RMS step 0.0015267754 0.0020000000 YES + MAX step 0.0063012446 0.0040000000 NO + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0002 Max(Angles) 0.03 + Max(Dihed) 0.36 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3442 0.000032 -0.0000 1.3442 + 2. B(C 2,C 1) 1.5021 -0.000038 0.0002 1.5022 + 3. B(C 3,C 2) 1.5386 0.000008 0.0001 1.5387 + 4. B(C 4,C 3) 1.5317 0.000043 -0.0000 1.5317 + 5. B(C 5,C 4) 1.5423 -0.000003 0.0001 1.5424 + 6. B(C 6,C 5) 1.5042 0.000070 0.0000 1.5042 + 7. B(C 7,C 6) 1.3445 -0.000007 0.0001 1.3446 + 8. B(H 8,C 0) 1.1035 0.000001 0.0000 1.1035 + 9. B(H 9,C 0) 1.1013 0.000010 0.0000 1.1013 + 10. B(H 10,C 1) 1.1070 -0.000005 0.0000 1.1070 + 11. B(H 11,C 2) 1.1118 -0.000017 0.0001 1.1119 + 12. B(H 12,C 2) 1.1150 0.000015 -0.0000 1.1149 + 13. B(H 13,C 3) 1.1130 0.000007 -0.0000 1.1130 + 14. B(H 14,C 3) 1.1123 -0.000013 0.0000 1.1123 + 15. B(H 15,C 4) 1.1125 -0.000000 0.0000 1.1125 + 16. B(H 16,C 4) 1.1127 -0.000003 0.0000 1.1127 + 17. B(H 17,C 5) 1.1146 -0.000017 -0.0000 1.1146 + 18. B(H 18,C 5) 1.1106 0.000001 -0.0000 1.1106 + 19. B(H 19,C 6) 1.1059 0.000003 -0.0000 1.1059 + 20. B(H 20,C 7) 1.1037 0.000007 0.0000 1.1037 + 21. B(H 21,C 7) 1.1014 0.000013 0.0000 1.1014 + 22. A(C 1,C 0,H 9) 121.70 0.000002 0.00 121.70 + 23. A(C 1,C 0,H 8) 121.34 0.000040 -0.01 121.33 + 24. A(H 8,C 0,H 9) 116.96 -0.000042 0.01 116.97 + 25. A(C 0,C 1,H 10) 118.73 0.000031 -0.01 118.72 + 26. A(C 0,C 1,C 2) 125.57 -0.000094 0.01 125.58 + 27. A(C 2,C 1,H 10) 115.69 0.000063 -0.00 115.69 + 28. A(C 3,C 2,H 11) 109.79 0.000001 -0.02 109.78 + 29. A(C 1,C 2,H 11) 109.88 0.000009 -0.02 109.86 + 30. A(C 1,C 2,H 12) 109.15 -0.000026 0.02 109.17 + 31. A(C 1,C 2,C 3) 113.29 0.000034 0.00 113.30 + 32. A(H 11,C 2,H 12) 106.21 0.000017 -0.00 106.20 + 33. A(C 3,C 2,H 12) 108.26 -0.000037 0.02 108.28 + 34. A(C 2,C 3,C 4) 113.07 -0.000025 0.01 113.08 + 35. A(H 13,C 3,H 14) 105.81 0.000002 0.01 105.81 + 36. A(C 4,C 3,H 14) 110.02 -0.000007 -0.01 110.01 + 37. A(C 2,C 3,H 14) 108.98 0.000041 -0.01 108.97 + 38. A(C 4,C 3,H 13) 109.69 -0.000008 0.00 109.69 + 39. A(C 2,C 3,H 13) 109.01 -0.000001 0.00 109.02 + 40. A(H 15,C 4,H 16) 105.95 -0.000040 0.01 105.96 + 41. A(C 5,C 4,H 16) 109.02 0.000056 -0.02 109.00 + 42. A(C 3,C 4,H 16) 109.39 -0.000010 0.00 109.39 + 43. A(C 5,C 4,H 15) 108.41 -0.000011 0.01 108.42 + 44. A(C 3,C 4,H 15) 108.93 0.000042 -0.02 108.91 + 45. A(C 3,C 4,C 5) 114.77 -0.000039 0.02 114.79 + 46. A(C 6,C 5,H 18) 109.16 -0.000134 0.03 109.19 + 47. A(C 4,C 5,H 18) 109.17 0.000040 -0.01 109.16 + 48. A(C 6,C 5,H 17) 109.09 -0.000010 0.01 109.10 + 49. A(C 4,C 5,H 17) 108.35 0.000062 -0.02 108.33 + 50. A(C 4,C 5,C 6) 114.33 -0.000046 -0.00 114.33 + 51. A(H 17,C 5,H 18) 106.44 0.000101 -0.01 106.43 + 52. A(C 5,C 6,C 7) 125.07 -0.000035 -0.00 125.07 + 53. A(C 7,C 6,H 19) 118.43 0.000020 -0.00 118.43 + 54. A(C 5,C 6,H 19) 116.49 0.000015 0.00 116.50 + 55. A(H 20,C 7,H 21) 116.91 -0.000065 0.01 116.93 + 56. A(C 6,C 7,H 21) 121.74 -0.000007 0.00 121.74 + 57. A(C 6,C 7,H 20) 121.34 0.000072 -0.01 121.33 + 58. D(H 10,C 1,C 0,H 9) -0.56 0.000001 -0.00 -0.56 + 59. D(H 10,C 1,C 0,H 8) 179.75 0.000002 -0.00 179.74 + 60. D(C 2,C 1,C 0,H 8) 0.85 -0.000003 -0.01 0.84 + 61. D(C 2,C 1,C 0,H 9) -179.46 -0.000004 -0.01 -179.47 + 62. D(C 3,C 2,C 1,C 0) 119.06 0.000023 -0.01 119.06 + 63. D(H 11,C 2,C 1,C 0) -4.14 -0.000010 0.02 -4.12 + 64. D(H 12,C 2,C 1,C 0) -120.23 -0.000020 0.03 -120.20 + 65. D(H 11,C 2,C 1,H 10) 176.93 -0.000014 0.02 176.95 + 66. D(C 3,C 2,C 1,H 10) -59.86 0.000018 -0.01 -59.88 + 67. D(H 13,C 3,C 2,H 11) 63.50 0.000002 -0.05 63.45 + 68. D(C 4,C 3,C 2,H 12) 56.76 0.000030 -0.07 56.69 + 69. D(C 4,C 3,C 2,H 11) -58.78 0.000030 -0.06 -58.84 + 70. D(H 13,C 3,C 2,C 1) -59.75 -0.000035 -0.02 -59.77 + 71. D(H 13,C 3,C 2,H 12) 179.04 0.000002 -0.06 178.98 + 72. D(C 4,C 3,C 2,C 1) 177.96 -0.000007 -0.03 177.93 + 73. D(H 15,C 4,C 3,H 14) 177.01 0.000006 0.01 177.02 + 74. D(H 15,C 4,C 3,H 13) -66.99 0.000000 0.02 -66.98 + 75. D(H 15,C 4,C 3,C 2) 54.91 -0.000024 0.03 54.94 + 76. D(C 5,C 4,C 3,H 14) -61.26 -0.000002 0.03 -61.23 + 77. D(C 5,C 4,C 3,H 13) 54.74 -0.000008 0.03 54.76 + 78. D(C 5,C 4,C 3,C 2) 176.64 -0.000033 0.04 176.68 + 79. D(H 17,C 5,C 4,H 15) 63.59 0.000024 -0.13 63.46 + 80. D(H 17,C 5,C 4,C 3) -58.42 0.000004 -0.13 -58.55 + 81. D(C 6,C 5,C 4,H 16) -59.61 0.000003 -0.12 -59.74 + 82. D(C 6,C 5,C 4,H 15) -174.52 0.000027 -0.13 -174.65 + 83. D(H 17,C 5,C 4,H 16) 178.50 0.000001 -0.13 178.38 + 84. D(C 6,C 5,C 4,C 3) 63.47 0.000006 -0.13 63.34 + 85. D(H 19,C 6,C 5,C 4) -65.00 -0.000008 -0.32 -65.32 + 86. D(C 7,C 6,C 5,H 18) -8.17 0.000068 -0.35 -8.52 + 87. D(C 7,C 6,C 5,H 17) -124.10 0.000027 -0.36 -124.46 + 88. D(C 7,C 6,C 5,C 4) 114.42 -0.000015 -0.34 114.07 + 89. D(H 19,C 6,C 5,H 17) 56.48 0.000034 -0.33 56.14 + 90. D(H 21,C 7,C 6,H 19) -0.06 -0.000001 -0.00 -0.06 + 91. D(H 21,C 7,C 6,C 5) -179.47 0.000006 0.03 -179.44 + 92. D(H 20,C 7,C 6,H 19) -179.74 -0.000004 0.01 -179.73 + 93. D(H 20,C 7,C 6,C 5) 0.85 0.000003 0.04 0.89 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 0.789 %) +Internal coordinates : 0.000 s ( 0.830 %) +B/P matrices and projection : 0.001 s (38.107 %) +Hessian update/contruction : 0.000 s (10.585 %) +Making the step : 0.001 s (31.133 %) +Converting the step to Cartesian: 0.000 s ( 2.698 %) +Storing new data : 0.000 s ( 1.079 %) +Checking convergence : 0.000 s ( 1.204 %) +Final printing : 0.000 s (13.533 %) +Total time : 0.002 s + +Time for energy+gradient : 4.848 s +Time for complete geometry iter : 5.426 s + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.902720 -0.576718 1.163026 + C 2.582703 -0.684986 1.392554 + C 1.556465 0.375073 1.110017 + C 0.487395 -0.067800 0.095874 + C -0.584647 0.998129 -0.150455 + C -1.631681 0.627021 -1.220534 + C -2.474613 -0.569638 -0.874009 + C -3.797929 -0.540161 -0.637767 + H 4.338457 0.346746 0.744622 + H 4.598560 -1.400339 1.387334 + H 2.191239 -1.632896 1.809402 + H 2.057737 1.299434 0.748687 + H 1.043539 0.650666 2.060829 + H 0.984878 -0.328463 -0.864992 + H 0.013981 -1.007423 0.456751 + H -0.087823 1.944795 -0.458176 + H -1.107828 1.223736 0.805347 + H -1.098663 0.432326 -2.179881 + H -2.293988 1.500126 -1.400752 + H -1.948490 -1.539735 -0.802530 + H -4.371198 0.400928 -0.700213 + H -4.360812 -1.450823 -0.379037 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.375072 -1.089839 2.197801 + 1 C 6.0000 0 12.011 4.880601 -1.294436 2.631546 + 2 C 6.0000 0 12.011 2.941292 0.708786 2.097628 + 3 C 6.0000 0 12.011 0.921043 -0.128123 0.181176 + 4 C 6.0000 0 12.011 -1.104822 1.886191 -0.284319 + 5 C 6.0000 0 12.011 -3.083431 1.184898 -2.306475 + 6 C 6.0000 0 12.011 -4.676342 -1.076461 -1.651638 + 7 C 6.0000 0 12.011 -7.177045 -1.020756 -1.205204 + 8 H 1.0000 0 1.008 8.198495 0.655256 1.407131 + 9 H 1.0000 0 1.008 8.690019 -2.646258 2.621682 + 10 H 1.0000 0 1.008 4.140842 -3.085726 3.419274 + 11 H 1.0000 0 1.008 3.888559 2.455575 1.414813 + 12 H 1.0000 0 1.008 1.972002 1.229580 3.894402 + 13 H 1.0000 0 1.008 1.861149 -0.620705 -1.634598 + 14 H 1.0000 0 1.008 0.026420 -1.903753 0.863134 + 15 H 1.0000 0 1.008 -0.165961 3.675130 -0.865827 + 16 H 1.0000 0 1.008 -2.093491 2.312525 1.521886 + 17 H 1.0000 0 1.008 -2.076173 0.816978 -4.119379 + 18 H 1.0000 0 1.008 -4.335010 2.834827 -2.647037 + 19 H 1.0000 0 1.008 -3.682112 -2.909677 -1.516562 + 20 H 1.0000 0 1.008 -8.260368 0.757645 -1.323210 + 21 H 1.0000 0 1.008 -8.240741 -2.741659 -0.716276 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344191710207 0.00000000 0.00000000 + C 2 1 0 1.502237638141 125.58438301 0.00000000 + C 3 2 1 1.538678907318 113.29711028 119.05872354 + C 4 3 2 1.531716928360 113.07782980 177.92866472 + C 5 4 3 1.542423770863 114.78668901 176.68352784 + C 6 5 4 1.504196628685 114.32988687 63.33976478 + C 7 6 5 1.344560644561 125.06939569 114.07398808 + H 1 2 3 1.103501391160 121.32648087 0.83885724 + H 1 2 3 1.101298933433 121.69900895 180.53468194 + H 2 1 3 1.107040273284 118.71918021 178.90485662 + H 3 2 1 1.111879533649 109.86367286 355.88087512 + H 3 2 1 1.114938122521 109.16628221 239.79734798 + H 4 3 2 1.112968196300 109.01828562 300.22607889 + H 4 3 2 1.112314775688 108.96665179 55.26525491 + H 5 4 3 1.112520573956 108.91015483 54.94119487 + H 5 4 3 1.112733228313 109.39205969 299.54997744 + H 6 5 4 1.114612853817 108.33246846 301.45418802 + H 6 5 4 1.110604047826 109.16220646 185.95005567 + H 7 6 5 1.105894227322 116.49674646 294.68290182 + H 8 7 6 1.103714796315 121.32857837 0.88912255 + H 8 7 6 1.101401281215 121.74456719 180.55493230 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540154203778 0.00000000 0.00000000 + C 2 1 0 2.838817724155 125.58438301 0.00000000 + C 3 2 1 2.907681742872 113.29711028 119.05872354 + C 4 3 2 2.894525509291 113.07782980 177.92866472 + C 5 4 3 2.914758509382 114.78668901 176.68352784 + C 6 5 4 2.842519679782 114.32988687 63.33976478 + C 7 6 5 2.540851388669 125.06939569 114.07398808 + H 1 2 3 2.085315417694 121.32648087 0.83885724 + H 1 2 3 2.081153375769 121.69900895 180.53468194 + H 2 1 3 2.092002935728 118.71918021 178.90485662 + H 3 2 1 2.101147812508 109.86367286 355.88087512 + H 3 2 1 2.106927707833 109.16628221 239.79734798 + H 4 3 2 2.103205086771 109.01828562 300.22607889 + H 4 3 2 2.101970300765 108.96665179 55.26525491 + H 5 4 3 2.102359203129 108.91015483 54.94119487 + H 5 4 3 2.102761061626 109.39205969 299.54997744 + H 6 5 4 2.106313039062 108.33246846 301.45418802 + H 6 5 4 2.098737493616 109.16220646 185.95005567 + H 7 6 5 2.089837222722 116.49674646 294.68290182 + H 8 7 6 2.085718694992 121.32857837 0.88912255 + H 8 7 6 2.081346785046 121.74456719 180.55493230 + + + + ************************************************************ + * 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3584 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 8975 + la=0 lb=0: 1241 shell pairs + la=1 lb=0: 1372 shell pairs + la=1 lb=1: 395 shell pairs + la=2 lb=0: 353 shell pairs + la=2 lb=1: 195 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.10 + MB left = 4087.90 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.404400543255 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.295e-03 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 93134 +Total number of batches ... 1468 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4233 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 23.9 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: 10.8 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 *** + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 1 -312.5640233770914733 0.00e+00 1.61e-04 2.26e-03 2.23e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -312.5640441939140715 -2.08e-05 9.07e-05 8.89e-04 2.22e-04 0.1 + 3 -312.5640465299015318 -2.34e-06 1.15e-05 1.43e-04 2.34e-05 0.1 + 4 -312.5640465256403218 4.26e-09 5.52e-06 7.84e-05 4.02e-05 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.56404653834414 Eh -8505.30011 eV + +Components: +Nuclear Repulsion : 341.40440054325478 Eh 9290.08604 eV +Electronic Energy : -653.96844708159892 Eh -17795.38615 eV +One Electron Energy: -1095.77940083026510 Eh -29817.67340 eV +Two Electron Energy: 441.81095374866612 Eh 12022.28725 eV + +Virial components: +Potential Energy : -621.18658510982846 Eh -16903.34633 eV +Kinetic Energy : 308.62253857148437 Eh 8398.04622 eV +Virial Ratio : 2.01277129008498 + +DFT components: +N(Alpha) : 30.999970068196 electrons +N(Beta) : 30.999970068196 electrons +N(Total) : 61.999940136393 electrons +E(X) : -45.981169583045 Eh +E(C) : -2.007367634119 Eh +E(XC) : -47.988537217164 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.2612e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.8441e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.5246e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.4290e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.0203e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.3859e-05 Tolerance : 1.0000e-05 + + +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +------------------------- ---------------- +Dispersion correction -0.016859151 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.580905688974 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF GRADIENT CALCULATION +------------------------------------------------------------------------------ + +Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.2 sec) +XC gradient ... done ( 0.5 sec) +Dispersion correction ... done ( 0.0 sec) + +------------------- +DISPERSION GRADIENT +------------------- + + 1 C : 0.000365824 -0.000073921 0.000056967 + 2 C : 0.000209657 -0.000125308 0.000156501 + 3 C : 0.000114981 0.000089183 0.000169429 + 4 C : 0.000073414 -0.000024191 -0.000008316 + 5 C : -0.000010397 0.000265191 -0.000024860 + 6 C : -0.000104768 0.000135585 -0.000222319 + 7 C : -0.000278540 -0.000149904 -0.000122682 + 8 C : -0.000398379 -0.000134068 -0.000009107 + 9 H : 0.000088407 -0.000009400 0.000004754 + 10 H : 0.000059969 -0.000024315 0.000005046 + 11 H : 0.000055040 -0.000049037 0.000047452 + 12 H : 0.000047763 0.000025092 0.000030688 + 13 H : 0.000017856 0.000015600 0.000076272 + 14 H : 0.000037519 -0.000005091 -0.000045384 + 15 H : 0.000028821 -0.000032065 0.000029054 + 16 H : -0.000007302 0.000085899 -0.000027260 + 17 H : -0.000013302 0.000071291 0.000028504 + 18 H : -0.000015141 0.000024959 -0.000083909 + 19 H : -0.000030320 0.000041564 -0.000041486 + 20 H : -0.000090488 -0.000075479 -0.000034652 + 21 H : -0.000087329 -0.000019165 0.000004802 + 22 H : -0.000063283 -0.000032422 0.000010504 + +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 ... 0.0009029676 +RMS gradient ... 0.0001111476 +MAX gradient ... 0.0003983794 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 C : -0.000026082 0.000011072 0.000005050 + 2 C : 0.000000137 -0.000052570 0.000048437 + 3 C : 0.000052572 0.000060030 -0.000019171 + 4 C : -0.000000616 -0.000022658 0.000041834 + 5 C : -0.000021589 -0.000041927 -0.000028634 + 6 C : 0.000114512 0.000131604 -0.000145729 + 7 C : -0.000028145 -0.000089014 0.000044205 + 8 C : 0.000026586 0.000038737 -0.000037688 + 9 H : 0.000018449 0.000006279 -0.000000044 + 10 H : 0.000018113 -0.000001505 0.000008624 + 11 H : 0.000010040 -0.000031353 0.000008926 + 12 H : -0.000010142 0.000004050 -0.000000388 + 13 H : -0.000012129 -0.000014975 -0.000000205 + 14 H : -0.000005138 0.000022424 -0.000016393 + 15 H : -0.000020738 -0.000000228 -0.000001502 + 16 H : -0.000002104 0.000021389 0.000038187 + 17 H : 0.000007108 0.000014892 0.000006592 + 18 H : -0.000002135 -0.000014125 0.000013076 + 19 H : -0.000046240 -0.000029980 0.000037471 + 20 H : 0.000002348 -0.000006088 -0.000001820 + 21 H : -0.000049574 0.000000557 0.000001911 + 22 H : -0.000025232 -0.000006610 -0.000002739 + +Difference to translation invariance: + : -0.0000000000 0.0000000000 -0.0000000000 + +Difference to rotation invariance: + : 0.0001455422 -0.0006130917 -0.0001074809 + +Norm of the Cartesian gradient ... 0.0003128326 +RMS gradient ... 0.0000385070 +MAX gradient ... 0.0001457289 + +------- +TIMINGS +------- + +Total SCF gradient time .... 0.761 sec + +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.036 sec ( 4.7%) +RI-J Coulomb gradient .... 0.172 sec ( 22.6%) +XC gradient .... 0.513 sec ( 67.4%) + +Maximum memory used throughout the entire SCFGRAD-calculation: 30.5 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 .... 22 +Number of internal coordinates .... 93 +Current Energy .... -312.580905689 Eh +Current gradient norm .... 0.000312833 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 .... 0.999970096 +Lowest eigenvalues of augmented Hessian: + -0.000000442 0.002413106 0.008553684 0.012843220 0.012908781 +Length of the computed step .... 0.007733696 +The final length of the internal step .... 0.007733696 +Converting the step to Cartesian space: + Initial RMS(Int)= 0.0008019469 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0025278421 RMS(Int)= 0.0008019526 +done +Storing new coordinates .... done +The predicted energy change is .... -0.000000221 +Previously predicted energy change .... -0.000000602 +Actually observed energy change .... -0.000000800 +Ratio of predicted to observed change .... 1.328482082 +New trust radius .... 0.700000000 + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000008002 0.0000050000 YES + RMS gradient 0.0000266670 0.0001000000 YES + MAX gradient 0.0001086034 0.0003000000 YES + RMS step 0.0008019469 0.0020000000 YES + MAX step 0.0031414567 0.0040000000 YES + ------------------------------------------------------------------------- + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.03 + Max(Dihed) 0.18 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.3442 0.000018 -0.0000 1.3442 + 2. B(C 2,C 1) 1.5022 0.000072 -0.0000 1.5022 + 3. B(C 3,C 2) 1.5387 0.000054 -0.0000 1.5386 + 4. B(C 4,C 3) 1.5317 0.000040 -0.0001 1.5317 + 5. B(C 5,C 4) 1.5424 0.000047 0.0000 1.5424 + 6. B(C 6,C 5) 1.5042 0.000109 -0.0001 1.5041 + 7. B(C 7,C 6) 1.3446 0.000050 -0.0000 1.3446 + 8. B(H 8,C 0) 1.1035 0.000017 -0.0000 1.1035 + 9. B(H 9,C 0) 1.1013 0.000013 -0.0000 1.1013 + 10. B(H 10,C 1) 1.1070 0.000023 -0.0000 1.1070 + 11. B(H 11,C 2) 1.1119 0.000002 0.0000 1.1119 + 12. B(H 12,C 2) 1.1149 -0.000002 -0.0000 1.1149 + 13. B(H 13,C 3) 1.1130 0.000007 -0.0000 1.1130 + 14. B(H 14,C 3) 1.1123 0.000008 0.0000 1.1123 + 15. B(H 15,C 4) 1.1125 0.000007 -0.0000 1.1125 + 16. B(H 16,C 4) 1.1127 0.000005 -0.0000 1.1127 + 17. B(H 17,C 5) 1.1146 -0.000012 0.0000 1.1146 + 18. B(H 18,C 5) 1.1106 -0.000003 0.0000 1.1106 + 19. B(H 19,C 6) 1.1059 0.000007 -0.0000 1.1059 + 20. B(H 20,C 7) 1.1037 0.000026 -0.0000 1.1037 + 21. B(H 21,C 7) 1.1014 0.000021 -0.0000 1.1014 + 22. A(C 1,C 0,H 9) 121.70 0.000010 -0.00 121.70 + 23. A(C 1,C 0,H 8) 121.33 0.000011 -0.01 121.32 + 24. A(H 8,C 0,H 9) 116.97 -0.000021 0.01 116.98 + 25. A(C 0,C 1,H 10) 118.72 -0.000001 -0.00 118.72 + 26. A(C 0,C 1,C 2) 125.58 -0.000046 0.01 125.60 + 27. A(C 2,C 1,H 10) 115.69 0.000047 -0.01 115.68 + 28. A(C 3,C 2,H 11) 109.78 -0.000025 -0.00 109.77 + 29. A(C 1,C 2,H 11) 109.86 -0.000006 -0.01 109.86 + 30. A(C 1,C 2,H 12) 109.17 -0.000019 0.01 109.18 + 31. A(C 1,C 2,C 3) 113.30 0.000061 -0.01 113.29 + 32. A(H 11,C 2,H 12) 106.20 0.000012 -0.00 106.20 + 33. A(C 3,C 2,H 12) 108.28 -0.000027 0.01 108.29 + 34. A(C 2,C 3,C 4) 113.08 0.000020 0.00 113.08 + 35. A(H 13,C 3,H 14) 105.81 0.000015 -0.00 105.81 + 36. A(C 4,C 3,H 14) 110.01 -0.000023 -0.00 110.01 + 37. A(C 2,C 3,H 14) 108.97 0.000015 -0.01 108.95 + 38. A(C 4,C 3,H 13) 109.69 -0.000024 0.01 109.70 + 39. A(C 2,C 3,H 13) 109.02 -0.000002 0.00 109.02 + 40. A(H 15,C 4,H 16) 105.96 -0.000024 0.01 105.98 + 41. A(C 5,C 4,H 16) 109.00 0.000012 -0.01 108.99 + 42. A(C 3,C 4,H 16) 109.39 -0.000010 -0.00 109.39 + 43. A(C 5,C 4,H 15) 108.42 0.000002 0.00 108.42 + 44. A(C 3,C 4,H 15) 108.91 -0.000015 -0.01 108.90 + 45. A(C 3,C 4,C 5) 114.79 0.000031 0.00 114.79 + 46. A(C 6,C 5,H 18) 109.18 -0.000089 0.03 109.22 + 47. A(C 4,C 5,H 18) 109.16 0.000034 -0.01 109.16 + 48. A(C 6,C 5,H 17) 109.11 0.000006 0.00 109.11 + 49. A(C 4,C 5,H 17) 108.33 0.000020 -0.01 108.32 + 50. A(C 4,C 5,C 6) 114.33 -0.000021 0.01 114.34 + 51. A(H 17,C 5,H 18) 106.43 0.000058 -0.02 106.41 + 52. A(C 5,C 6,C 7) 125.07 -0.000024 0.00 125.07 + 53. A(C 7,C 6,H 19) 118.43 0.000007 -0.00 118.43 + 54. A(C 5,C 6,H 19) 116.50 0.000016 -0.00 116.49 + 55. A(H 20,C 7,H 21) 116.93 -0.000045 0.01 116.94 + 56. A(C 6,C 7,H 21) 121.74 -0.000005 0.00 121.75 + 57. A(C 6,C 7,H 20) 121.33 0.000049 -0.02 121.31 + 58. D(H 10,C 1,C 0,H 9) -0.56 -0.000003 0.00 -0.56 + 59. D(H 10,C 1,C 0,H 8) 179.74 -0.000002 0.00 179.74 + 60. D(C 2,C 1,C 0,H 8) 0.84 -0.000005 0.01 0.84 + 61. D(C 2,C 1,C 0,H 9) -179.47 -0.000006 0.01 -179.46 + 62. D(C 3,C 2,C 1,C 0) 119.06 0.000005 -0.01 119.05 + 63. D(H 11,C 2,C 1,C 0) -4.12 -0.000002 0.01 -4.11 + 64. D(H 12,C 2,C 1,C 0) -120.20 -0.000002 0.01 -120.19 + 65. D(H 11,C 2,C 1,H 10) 176.95 -0.000004 0.01 176.96 + 66. D(C 3,C 2,C 1,H 10) -59.88 0.000003 -0.00 -59.88 + 67. D(H 13,C 3,C 2,H 11) 63.45 0.000001 -0.02 63.44 + 68. D(C 4,C 3,C 2,H 12) 56.69 0.000006 -0.03 56.66 + 69. D(C 4,C 3,C 2,H 11) -58.84 0.000020 -0.03 -58.88 + 70. D(H 13,C 3,C 2,C 1) -59.77 -0.000016 0.00 -59.77 + 71. D(H 13,C 3,C 2,H 12) 178.98 -0.000013 -0.01 178.97 + 72. D(C 4,C 3,C 2,C 1) 177.93 0.000002 -0.01 177.92 + 73. D(H 15,C 4,C 3,H 14) 177.02 -0.000004 0.05 177.07 + 74. D(H 15,C 4,C 3,H 13) -66.98 -0.000014 0.05 -66.93 + 75. D(H 15,C 4,C 3,C 2) 54.94 -0.000020 0.06 55.00 + 76. D(C 5,C 4,C 3,H 14) -61.23 0.000008 0.04 -61.19 + 77. D(C 5,C 4,C 3,H 13) 54.76 -0.000002 0.05 54.81 + 78. D(C 5,C 4,C 3,C 2) 176.68 -0.000008 0.06 176.74 + 79. D(H 17,C 5,C 4,H 15) 63.46 0.000010 -0.08 63.38 + 80. D(H 17,C 5,C 4,C 3) -58.55 0.000008 -0.08 -58.62 + 81. D(C 6,C 5,C 4,H 16) -59.74 -0.000003 -0.08 -59.81 + 82. D(C 6,C 5,C 4,H 15) -174.65 0.000018 -0.09 -174.74 + 83. D(H 17,C 5,C 4,H 16) 178.38 -0.000011 -0.07 178.31 + 84. D(C 6,C 5,C 4,C 3) 63.34 0.000015 -0.08 63.26 + 85. D(H 19,C 6,C 5,C 4) -65.32 -0.000005 -0.14 -65.46 + 86. D(C 7,C 6,C 5,H 18) -8.52 0.000031 -0.18 -8.70 + 87. D(C 7,C 6,C 5,H 17) -124.46 0.000008 -0.17 -124.64 + 88. D(C 7,C 6,C 5,C 4) 114.07 -0.000007 -0.16 113.91 + 89. D(H 19,C 6,C 5,H 17) 56.14 0.000011 -0.16 55.99 + 90. D(H 21,C 7,C 6,H 19) -0.06 0.000001 -0.01 -0.07 + 91. D(H 21,C 7,C 6,C 5) -179.45 0.000003 0.01 -179.44 + 92. D(H 20,C 7,C 6,H 19) -179.73 -0.000001 0.00 -179.73 + 93. D(H 20,C 7,C 6,C 5) 0.89 0.000001 0.02 0.91 + ---------------------------------------------------------------------------- + +Geometry step timings: +Preparation and reading OPT file: 0.000 s ( 1.292 %) +Internal coordinates : 0.000 s ( 0.969 %) +B/P matrices and projection : 0.001 s (37.021 %) +Hessian update/contruction : 0.000 s (10.981 %) +Making the step : 0.001 s (30.803 %) +Converting the step to Cartesian: 0.000 s ( 2.705 %) +Storing new data : 0.000 s ( 1.090 %) +Checking convergence : 0.000 s ( 1.252 %) +Final printing : 0.000 s (13.888 %) +Total time : 0.002 s + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 10 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.901723 -0.577587 1.163963 + C 2.581532 -0.685076 1.392770 + C 1.555826 0.375391 1.109897 + C 0.487296 -0.067131 0.095087 + C -0.584529 0.998861 -0.151553 + C -1.631843 0.627483 -1.221273 + C -2.473643 -0.569908 -0.875073 + C -3.796317 -0.541191 -0.635180 + H 4.338125 0.345735 0.745944 + H 4.596894 -1.401705 1.388469 + H 2.189316 -1.632827 1.809264 + H 2.057738 1.299499 0.748743 + H 1.042604 0.651343 2.060422 + H 0.985256 -0.327883 -0.865491 + H 0.013638 -1.006732 0.455738 + H -0.087478 1.945219 -0.459835 + H -1.107645 1.224866 0.804190 + H -1.098923 0.433661 -2.180877 + H -2.294414 1.500462 -1.401146 + H -1.947140 -1.540026 -0.806851 + H -4.369717 0.400011 -0.694363 + H -4.358299 -1.452469 -0.376747 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.373188 -1.091482 2.199570 + 1 C 6.0000 0 12.011 4.878389 -1.294606 2.631954 + 2 C 6.0000 0 12.011 2.940085 0.709386 2.097401 + 3 C 6.0000 0 12.011 0.920855 -0.126859 0.179689 + 4 C 6.0000 0 12.011 -1.104601 1.887573 -0.286394 + 5 C 6.0000 0 12.011 -3.083737 1.185771 -2.307872 + 6 C 6.0000 0 12.011 -4.674508 -1.076970 -1.653649 + 7 C 6.0000 0 12.011 -7.173999 -1.022702 -1.200316 + 8 H 1.0000 0 1.008 8.197868 0.653345 1.409630 + 9 H 1.0000 0 1.008 8.686871 -2.648838 2.623825 + 10 H 1.0000 0 1.008 4.137207 -3.085595 3.419013 + 11 H 1.0000 0 1.008 3.888562 2.455697 1.414919 + 12 H 1.0000 0 1.008 1.970236 1.230860 3.893633 + 13 H 1.0000 0 1.008 1.861864 -0.619609 -1.635541 + 14 H 1.0000 0 1.008 0.025772 -1.902447 0.861220 + 15 H 1.0000 0 1.008 -0.165309 3.675932 -0.868962 + 16 H 1.0000 0 1.008 -2.093146 2.314662 1.519699 + 17 H 1.0000 0 1.008 -2.076663 0.819501 -4.121260 + 18 H 1.0000 0 1.008 -4.335814 2.835462 -2.647783 + 19 H 1.0000 0 1.008 -3.679561 -2.910227 -1.524728 + 20 H 1.0000 0 1.008 -8.257568 0.755911 -1.312156 + 21 H 1.0000 0 1.008 -8.235992 -2.744768 -0.711948 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344176353254 0.00000000 0.00000000 + C 2 1 0 1.502225226419 125.59864103 0.00000000 + C 3 2 1 1.538642606986 113.28710506 119.05090354 + C 4 3 2 1.531658657406 113.07978452 177.91522767 + C 5 4 3 1.542429521368 114.78777745 176.74293522 + C 6 5 4 1.504069982106 114.33507864 63.25652053 + C 7 6 5 1.344559177897 125.07409874 113.91402613 + H 1 2 3 1.103499413358 121.31919709 0.84424621 + H 1 2 3 1.101288143899 121.69717278 180.54260476 + H 2 1 3 1.107037559561 118.71631262 178.90059374 + H 3 2 1 1.111900782952 109.85577087 355.88992437 + H 3 2 1 1.114919111095 109.17717278 239.80800419 + H 4 3 2 1.112953869543 109.02092814 300.23034576 + H 4 3 2 1.112326638792 108.95463391 55.26157479 + H 5 4 3 1.112516463597 108.90491613 55.00251687 + H 5 4 3 1.112732502624 109.39189221 299.59720305 + H 6 5 4 1.114634726554 108.31837349 301.37644814 + H 6 5 4 1.110606314183 109.15641398 185.90785903 + H 7 6 5 1.105887808364 116.49397034 294.53829076 + H 8 7 6 1.103698911065 121.31320196 0.90510324 + H 8 7 6 1.101380633085 121.74505036 180.56443871 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540125183342 0.00000000 0.00000000 + C 2 1 0 2.838794269399 125.59864103 0.00000000 + C 3 2 1 2.907613145186 113.28710506 119.05090354 + C 4 3 2 2.894415393147 113.07978452 177.91522767 + C 5 4 3 2.914769376261 114.78777745 176.74293522 + C 6 5 4 2.842280352432 114.33507864 63.25652053 + C 7 6 5 2.540848617076 125.07409874 113.91402613 + H 1 2 3 2.085311680190 121.31919709 0.84424621 + H 1 2 3 2.081132986503 121.69717278 180.54260476 + H 2 1 3 2.091997807535 118.71631262 178.90059374 + H 3 2 1 2.101187967873 109.85577087 355.88992437 + H 3 2 1 2.106891781445 109.17717278 239.80800419 + H 4 3 2 2.103178013123 109.02092814 300.23034576 + H 4 3 2 2.101992718782 108.95463391 55.26157479 + H 5 4 3 2.102351435677 108.90491613 55.00251687 + H 5 4 3 2.102759690272 109.39189221 299.59720305 + H 6 5 4 2.106354372545 108.31837349 301.37644814 + H 6 5 4 2.098741776410 109.15641398 185.90785903 + H 7 6 5 2.089825092650 116.49397034 294.53829076 + H 8 7 6 2.085688676220 121.31320196 0.90510324 + H 8 7 6 2.081307765735 121.74505036 180.56443871 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} + Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} + Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H 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 ... 22 +Number of basis functions ... 182 +Number of shells ... 90 +Maximum angular momentum ... 2 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 546 + # of shells in Aux-J ... 190 + Maximum angular momentum in Aux-J ... 4 +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 90 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 4095 +Shell pairs after pre-screening ... 3586 +Total number of primitive shell pairs ... 14007 +Primitive shell pairs kept ... 8974 + la=0 lb=0: 1241 shell pairs + la=1 lb=0: 1372 shell pairs + la=1 lb=1: 395 shell pairs + la=2 lb=0: 355 shell pairs + la=2 lb=1: 195 shell pairs + la=2 lb=2: 28 shell pairs + +Checking whether 4 symmetric matrices of dimension 182 fit in memory +:Max Core in MB = 4096.00 + MB in use = 8.10 + MB left = 4087.90 + MB needed = 0.51 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.425128501626 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.294e-03 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.001 sec +Total time needed ... 0.005 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit + +Total number of grid points ... 93138 +Total number of batches ... 1468 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4234 +Grids setup in 0.4 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 0.5 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 23.9 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 .... 546 + + +General Settings: + Integral files IntName .... orca + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 62 + Basis Dimension Dim .... 182 + Nuclear Repulsion ENuc .... 341.4251285016 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: orca.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +Occupation numbers will be reassigned to an Aufbau configuration +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 10.8 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 -312.5640392608434013 0.00e+00 8.31e-05 1.14e-03 1.12e-04 0.2 + *** Restarting incremental Fock matrix formation *** + 2 -312.5640447739014007 -5.51e-06 4.62e-05 4.44e-04 1.09e-04 0.1 + 3 -312.5640453457705235 -5.72e-07 1.77e-05 2.52e-04 5.42e-05 0.1 + 4 -312.5640452372072104 1.09e-07 1.32e-05 1.77e-04 1.30e-04 0.1 + 5 -312.5640453702611694 -1.33e-07 1.88e-06 2.35e-05 2.51e-06 0.1 + 6 -312.5640453717828677 -1.52e-09 8.13e-07 7.53e-06 1.77e-06 0.1 + **** Energy Check signals convergence **** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.56404537097842 Eh -8505.30008 eV + +Components: +Nuclear Repulsion : 341.42512850162643 Eh 9290.65007 eV +Electronic Energy : -653.98917387260485 Eh -17795.95015 eV +One Electron Energy: -1095.82082798568968 Eh -29818.80069 eV +Two Electron Energy: 441.83165411308482 Eh 12022.85054 eV + +Virial components: +Potential Energy : -621.18708514946525 Eh -16903.35994 eV +Kinetic Energy : 308.62303977848683 Eh 8398.05986 eV +Virial Ratio : 2.01276964155145 + +DFT components: +N(Alpha) : 30.999969650196 electrons +N(Beta) : 30.999969650196 electrons +N(Total) : 61.999939300392 electrons +E(X) : -45.981285681679 Eh +E(C) : -2.007377347676 Eh +E(XC) : -47.988663029355 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.5217e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.5318e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.1258e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2299e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.7676e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.2493e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.900641 -269.4101 + 1 2.0000 -9.900017 -269.3932 + 2 2.0000 -9.899977 -269.3921 + 3 2.0000 -9.899918 -269.3905 + 4 2.0000 -9.898699 -269.3573 + 5 2.0000 -9.897698 -269.3300 + 6 2.0000 -9.891547 -269.1627 + 7 2.0000 -9.890592 -269.1367 + 8 2.0000 -0.734029 -19.9739 + 9 2.0000 -0.708628 -19.2827 + 10 2.0000 -0.669963 -18.2306 + 11 2.0000 -0.626375 -17.0445 + 12 2.0000 -0.568265 -15.4633 + 13 2.0000 -0.524067 -14.2606 + 14 2.0000 -0.487569 -13.2674 + 15 2.0000 -0.480305 -13.0698 + 16 2.0000 -0.428646 -11.6641 + 17 2.0000 -0.409696 -11.1484 + 18 2.0000 -0.404092 -10.9959 + 19 2.0000 -0.386964 -10.5298 + 20 2.0000 -0.362102 -9.8533 + 21 2.0000 -0.357791 -9.7360 + 22 2.0000 -0.351373 -9.5613 + 23 2.0000 -0.321479 -8.7479 + 24 2.0000 -0.309887 -8.4325 + 25 2.0000 -0.303135 -8.2487 + 26 2.0000 -0.295531 -8.0418 + 27 2.0000 -0.281900 -7.6709 + 28 2.0000 -0.276741 -7.5305 + 29 2.0000 -0.226929 -6.1750 + 30 2.0000 -0.223450 -6.0804 + 31 0.0000 -0.023513 -0.6398 + 32 0.0000 -0.020570 -0.5597 + 33 0.0000 0.044139 1.2011 + 34 0.0000 0.047828 1.3015 + 35 0.0000 0.056832 1.5465 + 36 0.0000 0.065431 1.7805 + 37 0.0000 0.075599 2.0571 + 38 0.0000 0.079553 2.1648 + 39 0.0000 0.098916 2.6916 + 40 0.0000 0.108730 2.9587 + 41 0.0000 0.113900 3.0994 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.055146 + 1 C : -0.078913 + 2 C : 0.044999 + 3 C : -0.065132 + 4 C : -0.023178 + 5 C : 0.057997 + 6 C : -0.098686 + 7 C : -0.056380 + 8 H : 0.023510 + 9 H : 0.030462 + 10 H : 0.011895 + 11 H : 0.008736 + 12 H : 0.023773 + 13 H : 0.017855 + 14 H : 0.020753 + 15 H : 0.014392 + 16 H : 0.016867 + 17 H : 0.023079 + 18 H : 0.009654 + 19 H : 0.018861 + 20 H : 0.023455 + 21 H : 0.031146 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.128538 s : 3.128538 + pz : 1.007965 p : 2.903817 + px : 0.972482 + py : 0.923370 + dz2 : 0.001442 d : 0.022791 + dxz : 0.005039 + dyz : 0.001120 + dx2y2 : 0.005760 + dxy : 0.009430 + + 1 C s : 3.165112 s : 3.165112 + pz : 0.966811 p : 2.881335 + px : 0.961433 + py : 0.953092 + dz2 : 0.002083 d : 0.032465 + dxz : 0.007486 + dyz : 0.002875 + dx2y2 : 0.009266 + dxy : 0.010755 + + 2 C s : 2.992283 s : 2.992283 + pz : 0.985712 p : 2.929965 + px : 0.957355 + py : 0.986898 + dz2 : 0.006495 d : 0.032753 + dxz : 0.007800 + dyz : 0.004803 + dx2y2 : 0.005169 + dxy : 0.008487 + + 3 C s : 3.064907 s : 3.064907 + pz : 0.991982 p : 2.967455 + px : 0.963536 + py : 1.011936 + dz2 : 0.006579 d : 0.032770 + dxz : 0.007606 + dyz : 0.004876 + dx2y2 : 0.005611 + dxy : 0.008097 + + 4 C s : 3.031963 s : 3.031963 + pz : 0.988078 p : 2.958469 + px : 0.965796 + py : 1.004595 + dz2 : 0.006619 d : 0.032747 + dxz : 0.008087 + dyz : 0.004468 + dx2y2 : 0.005539 + dxy : 0.008035 + + 5 C s : 2.984825 s : 2.984825 + pz : 1.000258 p : 2.924573 + px : 0.965444 + py : 0.958870 + dz2 : 0.007164 d : 0.032605 + dxz : 0.007485 + dyz : 0.004198 + dx2y2 : 0.004607 + dxy : 0.009151 + + 6 C s : 3.172238 s : 3.172238 + pz : 0.970137 p : 2.894010 + px : 0.970992 + py : 0.952882 + dz2 : 0.002677 d : 0.032437 + dxz : 0.006809 + dyz : 0.002083 + dx2y2 : 0.009149 + dxy : 0.011719 + + 7 C s : 3.128093 s : 3.128093 + pz : 1.015475 p : 2.905452 + px : 0.977688 + py : 0.912289 + dz2 : 0.001630 d : 0.022835 + dxz : 0.004539 + dyz : 0.000510 + dx2y2 : 0.005939 + dxy : 0.010217 + + 8 H s : 0.953498 s : 0.953498 + pz : 0.006265 p : 0.022992 + px : 0.005711 + py : 0.011017 + + 9 H s : 0.946519 s : 0.946519 + pz : 0.005371 p : 0.023019 + px : 0.007951 + py : 0.009696 + + 10 H s : 0.966029 s : 0.966029 + pz : 0.006044 p : 0.022076 + px : 0.004948 + py : 0.011084 + + 11 H s : 0.969483 s : 0.969483 + pz : 0.005479 p : 0.021782 + px : 0.006126 + py : 0.010177 + + 12 H s : 0.953955 s : 0.953955 + pz : 0.010776 p : 0.022272 + px : 0.006236 + py : 0.005259 + + 13 H s : 0.960607 s : 0.960607 + pz : 0.010486 p : 0.021538 + px : 0.005979 + py : 0.005074 + + 14 H s : 0.957423 s : 0.957423 + pz : 0.005700 p : 0.021824 + px : 0.005959 + py : 0.010165 + + 15 H s : 0.963924 s : 0.963924 + pz : 0.005404 p : 0.021684 + px : 0.005869 + py : 0.010411 + + 16 H s : 0.961528 s : 0.961528 + pz : 0.010393 p : 0.021605 + px : 0.006295 + py : 0.004917 + + 17 H s : 0.954748 s : 0.954748 + pz : 0.010824 p : 0.022172 + px : 0.006457 + py : 0.004891 + + 18 H s : 0.968629 s : 0.968629 + pz : 0.004784 p : 0.021716 + px : 0.007355 + py : 0.009578 + + 19 H s : 0.958976 s : 0.958976 + pz : 0.004779 p : 0.022163 + px : 0.006153 + py : 0.011231 + + 20 H s : 0.953577 s : 0.953577 + pz : 0.004990 p : 0.022967 + px : 0.006792 + py : 0.011186 + + 21 H s : 0.945858 s : 0.945858 + pz : 0.005540 p : 0.022995 + px : 0.006663 + py : 0.010793 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : -0.075537 + 1 C : -0.031881 + 2 C : -0.045683 + 3 C : -0.045163 + 4 C : -0.041722 + 5 C : -0.045904 + 6 C : -0.034482 + 7 C : -0.073002 + 8 H : 0.024202 + 9 H : 0.027464 + 10 H : 0.027497 + 11 H : 0.028802 + 12 H : 0.036187 + 13 H : 0.026395 + 14 H : 0.024549 + 15 H : 0.026579 + 16 H : 0.026341 + 17 H : 0.035082 + 18 H : 0.031741 + 19 H : 0.027177 + 20 H : 0.023995 + 21 H : 0.027363 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.898796 s : 2.898796 + pz : 1.009578 p : 3.112336 + px : 1.068076 + py : 1.034683 + dz2 : 0.004145 d : 0.064405 + dxz : 0.011655 + dyz : 0.003194 + dx2y2 : 0.018493 + dxy : 0.026918 + + 1 C s : 2.888609 s : 2.888609 + pz : 0.958813 p : 3.058094 + px : 1.076904 + py : 1.022378 + dz2 : 0.005288 d : 0.085177 + dxz : 0.016707 + dyz : 0.006439 + dx2y2 : 0.026375 + dxy : 0.030369 + + 2 C s : 2.846845 s : 2.846845 + pz : 1.043065 p : 3.113128 + px : 1.026193 + py : 1.043870 + dz2 : 0.015451 d : 0.085710 + dxz : 0.022280 + dyz : 0.011960 + dx2y2 : 0.011789 + dxy : 0.024230 + + 3 C s : 2.853228 s : 2.853228 + pz : 1.042690 p : 3.107874 + px : 1.019736 + py : 1.045448 + dz2 : 0.015980 d : 0.084061 + dxz : 0.021414 + dyz : 0.011704 + dx2y2 : 0.012541 + dxy : 0.022423 + + 4 C s : 2.853590 s : 2.853590 + pz : 1.041879 p : 3.104069 + px : 1.021818 + py : 1.040372 + dz2 : 0.016584 d : 0.084063 + dxz : 0.022412 + dyz : 0.010176 + dx2y2 : 0.012220 + dxy : 0.022671 + + 5 C s : 2.846083 s : 2.846083 + pz : 1.039476 p : 3.114477 + px : 1.032189 + py : 1.042811 + dz2 : 0.017563 d : 0.085344 + dxz : 0.021798 + dyz : 0.009795 + dx2y2 : 0.010516 + dxy : 0.025673 + + 6 C s : 2.888479 s : 2.888479 + pz : 0.951419 p : 3.061294 + px : 1.078860 + py : 1.031015 + dz2 : 0.006429 d : 0.084710 + dxz : 0.014403 + dyz : 0.004505 + dx2y2 : 0.026119 + dxy : 0.033253 + + 7 C s : 2.899263 s : 2.899263 + pz : 1.002552 p : 3.109192 + px : 1.068511 + py : 1.038130 + dz2 : 0.004461 d : 0.064547 + dxz : 0.010075 + dyz : 0.001496 + dx2y2 : 0.019023 + dxy : 0.029492 + + 8 H s : 0.909292 s : 0.909292 + pz : 0.018543 p : 0.066506 + px : 0.014538 + py : 0.033424 + + 9 H s : 0.905757 s : 0.905757 + pz : 0.015697 p : 0.066779 + px : 0.021927 + py : 0.029155 + + 10 H s : 0.907269 s : 0.907269 + pz : 0.017205 p : 0.065234 + px : 0.013986 + py : 0.034042 + + 11 H s : 0.907795 s : 0.907795 + pz : 0.014826 p : 0.063403 + px : 0.017182 + py : 0.031394 + + 12 H s : 0.899785 s : 0.899785 + pz : 0.032076 p : 0.064028 + px : 0.018127 + py : 0.013825 + + 13 H s : 0.909337 s : 0.909337 + pz : 0.032558 p : 0.064268 + px : 0.017566 + py : 0.014144 + + 14 H s : 0.910604 s : 0.910604 + pz : 0.015119 p : 0.064847 + px : 0.017595 + py : 0.032133 + + 15 H s : 0.909302 s : 0.909302 + pz : 0.014207 p : 0.064118 + px : 0.017805 + py : 0.032106 + + 16 H s : 0.909466 s : 0.909466 + pz : 0.032748 p : 0.064193 + px : 0.018027 + py : 0.013418 + + 17 H s : 0.900934 s : 0.900934 + pz : 0.032639 p : 0.063984 + px : 0.018477 + py : 0.012868 + + 18 H s : 0.904562 s : 0.904562 + pz : 0.012960 p : 0.063697 + px : 0.021739 + py : 0.028998 + + 19 H s : 0.906673 s : 0.906673 + pz : 0.013605 p : 0.066150 + px : 0.017412 + py : 0.035134 + + 20 H s : 0.909512 s : 0.909512 + pz : 0.014493 p : 0.066493 + px : 0.017991 + py : 0.034009 + + 21 H s : 0.905891 s : 0.905891 + pz : 0.016266 p : 0.066746 + px : 0.017874 + py : 0.032607 + + + + ***************************** + * 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 6.0551 6.0000 -0.0551 3.9448 3.9448 0.0000 + 1 C 6.0789 6.0000 -0.0789 4.0996 4.0996 0.0000 + 2 C 5.9550 6.0000 0.0450 3.9727 3.9727 0.0000 + 3 C 6.0651 6.0000 -0.0651 4.0677 4.0677 0.0000 + 4 C 6.0232 6.0000 -0.0232 4.0640 4.0640 0.0000 + 5 C 5.9420 6.0000 0.0580 3.9859 3.9859 0.0000 + 6 C 6.0987 6.0000 -0.0987 4.1064 4.1064 0.0000 + 7 C 6.0564 6.0000 -0.0564 3.9491 3.9491 0.0000 + 8 H 0.9765 1.0000 0.0235 0.9847 0.9847 0.0000 + 9 H 0.9695 1.0000 0.0305 0.9742 0.9742 0.0000 + 10 H 0.9881 1.0000 0.0119 0.9817 0.9817 0.0000 + 11 H 0.9913 1.0000 0.0087 0.9927 0.9927 0.0000 + 12 H 0.9762 1.0000 0.0238 0.9793 0.9793 0.0000 + 13 H 0.9821 1.0000 0.0179 0.9832 0.9832 -0.0000 + 14 H 0.9792 1.0000 0.0208 0.9881 0.9881 0.0000 + 15 H 0.9856 1.0000 0.0144 0.9787 0.9787 -0.0000 + 16 H 0.9831 1.0000 0.0169 0.9848 0.9848 0.0000 + 17 H 0.9769 1.0000 0.0231 0.9787 0.9787 0.0000 + 18 H 0.9903 1.0000 0.0097 0.9878 0.9878 0.0000 + 19 H 0.9811 1.0000 0.0189 0.9832 0.9832 0.0000 + 20 H 0.9765 1.0000 0.0235 0.9852 0.9852 0.0000 + 21 H 0.9689 1.0000 0.0311 0.9741 0.9741 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.0102 B( 0-C , 8-H ) : 0.9457 B( 0-C , 9-H ) : 0.9434 +B( 1-C , 2-C ) : 1.0626 B( 1-C , 10-H ) : 0.9489 B( 2-C , 3-C ) : 1.0710 +B( 2-C , 11-H ) : 0.9302 B( 2-C , 12-H ) : 0.9118 B( 3-C , 4-C ) : 1.0864 +B( 3-C , 13-H ) : 0.9372 B( 3-C , 14-H ) : 0.9317 B( 4-C , 5-C ) : 1.0768 +B( 4-C , 15-H ) : 0.9283 B( 4-C , 16-H ) : 0.9317 B( 5-C , 6-C ) : 1.0649 +B( 5-C , 17-H ) : 0.9137 B( 5-C , 18-H ) : 0.9252 B( 6-C , 7-C ) : 2.0117 +B( 6-C , 19-H ) : 0.9491 B( 7-C , 20-H ) : 0.9440 B( 7-C , 21-H ) : 0.9453 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.513 sec +Sum of individual times .... 1.306 sec ( 86.3%) + +SCF preparation .... 0.467 sec ( 30.9%) +Fock matrix formation .... 0.695 sec ( 45.9%) + Startup .... 0.003 sec ( 0.4% of F) + Split-RI-J .... 0.312 sec ( 44.9% of F) + XC integration .... 0.526 sec ( 75.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 0.179 sec ( 34.0% of XC) + Density eval. .... 0.104 sec ( 19.7% of XC) + XC-Functional eval. .... 0.028 sec ( 5.4% of XC) + XC-Potential eval. .... 0.110 sec ( 20.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.009 sec ( 0.6%) +Total Energy calculation .... 0.005 sec ( 0.3%) +Population analysis .... 0.037 sec ( 2.5%) +Orbital Transformation .... 0.012 sec ( 0.8%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.037 sec ( 2.5%) +SOSCF solution .... 0.044 sec ( 2.9%) +Finished LeanSCF after 1.6 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 11.3 MB + + +------------------------------------------------------------------------------- + DFT DISPERSION CORRECTION + + DFTD4 V3.4.0 +------------------------------------------------------------------------------- +The PBE functional is recognized +Active option DFTDOPT ... 5 + +------------------------- ---------------- +Dispersion correction -0.016860605 +------------------------- ---------------- + + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.580905976161 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca.gbw +Number of atoms ... 22 +Number of basis functions ... 182 +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 ... 0.007556 -0.082861 0.202187 + +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 : -312.5640453709784197 Eh +Basis : AO + X Y Z +Electronic contribution: 0.066807172 -0.902866865 0.228308491 +Nuclear contribution : -0.090084033 0.987928518 -0.253717552 + ----------------------------------------- +Total Dipole Moment : -0.023276861 0.085061653 -0.025409061 + ----------------------------------------- +Magnitude (a.u.) : 0.091776454 +Magnitude (Debye) : 0.233277207 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.205757 0.021543 0.020632 +Rotational constants in MHz : 6168.446636 645.852061 618.542971 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.033670 -0.084636 0.011226 +x,y,z [Debye]: 0.085582 -0.215127 0.028535 + + + +Dipole moment calculation done in 0.0 sec + +Maximum memory used throughout the entire PROP-calculation: 9.1 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca.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 ... 68.879 sec (= 1.148 min) +Startup calculation ... 13.353 sec (= 0.223 min) 19.4 % +SCF iterations ... 38.914 sec (= 0.649 min) 56.5 % +Property calculations ... 0.597 sec (= 0.010 min) 0.9 % +SCF Gradient evaluation ... 15.977 sec (= 0.266 min) 23.2 % +Geometry relaxation ... 0.039 sec (= 0.001 min) 0.1 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 15 seconds 781 msec diff --git a/Butadien/p_{0,15}/orca_sscc.out b/Butadien/p_{0,15}/orca_sscc.out new file mode 100644 index 0000000..3b37d8c --- /dev/null +++ b/Butadien/p_{0,15}/orca_sscc.out @@ -0,0 +1,5169 @@ + + ***************** + * 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 14:07:54 2026 + * Host name: algochem-pc1 + * Process ID: 67469 + * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,15} + *********************************** + + + +*************************************** +The coordinates will be read from file: orca_opt.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: pcJ-3 + F. Jensen, Theor. Chem. Acc. 126, 371 (2010). + +----- AuxJ basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxC basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxJK basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +----- AuxX basis set information ----- +Your calculation utilizes the AutoAux generation procedure. + G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +================================================================================ + INPUT FILE +================================================================================ +NAME = orca_sscc.inp +| 1> ! PBE pcJ-3 autoaux tightscf +| 2> +| 3> *xyzfile 0 1 orca_opt.xyz +| 4> +| 5> %PAL NPROCS 10 END +| 6> +| 7> %eprnmr +| 8> Nuclei = all H {ssall} +| 9> end +| 10> +| 11> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 3.901723 -0.577587 1.163963 + C 2.581532 -0.685076 1.392770 + C 1.555826 0.375391 1.109897 + C 0.487296 -0.067131 0.095087 + C -0.584529 0.998861 -0.151553 + C -1.631843 0.627483 -1.221273 + C -2.473643 -0.569908 -0.875073 + C -3.796317 -0.541191 -0.635180 + H 4.338125 0.345735 0.745944 + H 4.596894 -1.401705 1.388469 + H 2.189316 -1.632827 1.809264 + H 2.057738 1.299499 0.748743 + H 1.042604 0.651343 2.060422 + H 0.985256 -0.327883 -0.865491 + H 0.013638 -1.006732 0.455738 + H -0.087478 1.945219 -0.459835 + H -1.107645 1.224866 0.804190 + H -1.098923 0.433661 -2.180877 + H -2.294414 1.500462 -1.401146 + H -1.947140 -1.540026 -0.806851 + H -4.369717 0.400011 -0.694363 + H -4.358299 -1.452469 -0.376747 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 7.373188 -1.091481 2.199571 + 1 C 6.0000 0 12.011 4.878388 -1.294606 2.631954 + 2 C 6.0000 0 12.011 2.940085 0.709386 2.097401 + 3 C 6.0000 0 12.011 0.920856 -0.126859 0.179688 + 4 C 6.0000 0 12.011 -1.104600 1.887574 -0.286394 + 5 C 6.0000 0 12.011 -3.083736 1.185771 -2.307872 + 6 C 6.0000 0 12.011 -4.674508 -1.076970 -1.653648 + 7 C 6.0000 0 12.011 -7.173999 -1.022703 -1.200316 + 8 H 1.0000 0 1.008 8.197868 0.653344 1.409630 + 9 H 1.0000 0 1.008 8.686871 -2.648839 2.623826 + 10 H 1.0000 0 1.008 4.137208 -3.085596 3.419013 + 11 H 1.0000 0 1.008 3.888561 2.455697 1.414919 + 12 H 1.0000 0 1.008 1.970236 1.230860 3.893633 + 13 H 1.0000 0 1.008 1.861864 -0.619609 -1.635541 + 14 H 1.0000 0 1.008 0.025772 -1.902448 0.861220 + 15 H 1.0000 0 1.008 -0.165309 3.675931 -0.868962 + 16 H 1.0000 0 1.008 -2.093146 2.314661 1.519699 + 17 H 1.0000 0 1.008 -2.076664 0.819501 -4.121260 + 18 H 1.0000 0 1.008 -4.335814 2.835462 -2.647782 + 19 H 1.0000 0 1.008 -3.679561 -2.910227 -1.524727 + 20 H 1.0000 0 1.008 -8.257568 0.755911 -1.312156 + 21 H 1.0000 0 1.008 -8.235992 -2.744769 -0.711949 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.344176627103 0.00000000 0.00000000 + C 2 1 0 1.502225079891 125.59863074 0.00000000 + C 3 2 1 1.538642719244 113.28707266 119.05093162 + C 4 3 2 1.531658925574 113.07974413 177.91523923 + C 5 4 3 1.542429613266 114.78775330 176.74296297 + C 6 5 4 1.504070107037 114.33510256 63.25651813 + C 7 6 5 1.344559343359 125.07412608 113.91403056 + H 1 2 3 1.103499028386 121.31922259 0.84413478 + H 1 2 3 1.101288400557 121.69713039 180.54260301 + H 2 1 3 1.107037759380 118.71628482 178.90064289 + H 3 2 1 1.111900833314 109.85579268 355.88999473 + H 3 2 1 1.114918877414 109.17717018 239.80804519 + H 4 3 2 1.112953665337 109.02095583 300.23034611 + H 4 3 2 1.112326878200 108.95462704 55.26160197 + H 5 4 3 1.112515596425 108.90496014 55.00255915 + H 5 4 3 1.112732353951 109.39190514 299.59716645 + H 6 5 4 1.114634707382 108.31839754 301.37644815 + H 6 5 4 1.110606573279 109.15641421 185.90784166 + H 7 6 5 1.105888142724 116.49396154 294.53828897 + H 8 7 6 1.103698959088 121.31318004 0.90509879 + H 8 7 6 1.101380486979 121.74503680 180.56443356 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.540125700843 0.00000000 0.00000000 + C 2 1 0 2.838793992502 125.59863074 0.00000000 + C 3 2 1 2.907613357324 113.28707266 119.05093162 + C 4 3 2 2.894415899910 113.07974413 177.91523923 + C 5 4 3 2.914769549923 114.78775330 176.74296297 + C 6 5 4 2.842280588517 114.33510256 63.25651813 + C 7 6 5 2.540848929754 125.07412608 113.91403056 + H 1 2 3 2.085310952698 121.31922259 0.84413478 + H 1 2 3 2.081133471517 121.69713039 180.54260301 + H 2 1 3 2.091998185138 118.71628482 178.90064289 + H 3 2 1 2.101188063042 109.85579268 355.88999473 + H 3 2 1 2.106891339850 109.17717018 239.80804519 + H 4 3 2 2.103177627232 109.02095583 300.23034611 + H 4 3 2 2.101993171197 108.95462704 55.26160197 + H 5 4 3 2.102349796959 108.90496014 55.00255915 + H 5 4 3 2.102759409321 109.39190514 299.59716645 + H 6 5 4 2.106354336315 108.31839754 301.37644815 + H 6 5 4 2.098742266030 109.15641421 185.90784166 + H 7 6 5 2.089825724499 116.49396154 294.53828897 + H 8 7 6 2.085688766971 121.31318004 0.90509879 + H 8 7 6 2.081307489634 121.74503680 180.56443356 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} + Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +--------------------------------- +AUXILIARY/J BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +---------------------------------- +AUXILIARY/JK BASIS SET INFORMATION +---------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H basis set group => 2 +--------------------------------- +AUXILIARY/X BASIS SET INFORMATION +--------------------------------- +There are 2 groups of distinct atoms + + Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} + Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2C basis set group => 1 +Atom 3C basis set group => 1 +Atom 4C basis set group => 1 +Atom 5C basis set group => 1 +Atom 6C basis set group => 1 +Atom 7C basis set group => 1 +Atom 8H basis set group => 2 +Atom 9H basis set group => 2 +Atom 10H basis set group => 2 +Atom 11H basis set group => 2 +Atom 12H basis set group => 2 +Atom 13H basis set group => 2 +Atom 14H basis set group => 2 +Atom 15H basis set group => 2 +Atom 16H basis set group => 2 +Atom 17H basis set group => 2 +Atom 18H basis set group => 2 +Atom 19H basis set group => 2 +Atom 20H basis set group => 2 +Atom 21H 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 ... 22 +Number of basis functions ... 1282 +Number of shells ... 410 +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 ... 6472 + # of shells in Aux-J ... 1516 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 6472 + # of shells in Aux-JK ... 1516 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 6472 + # of shells in Aux-C ... 1516 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 410 + => 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 ... 84255 +Shell pairs after pre-screening ... 54373 +Total number of primitive shell pairs ... 157382 +Primitive shell pairs kept ... 80135 + la=0 lb=0: 8480 shell pairs + la=1 lb=0: 13402 shell pairs + la=1 lb=1: 5407 shell pairs + la=2 lb=0: 8055 shell pairs + la=2 lb=1: 6401 shell pairs + la=2 lb=2: 1904 shell pairs + la=3 lb=0: 3659 shell pairs + la=3 lb=1: 2867 shell pairs + la=3 lb=2: 1660 shell pairs + la=3 lb=3: 405 shell pairs + la=4 lb=0: 843 shell pairs + la=4 lb=1: 677 shell pairs + la=4 lb=2: 406 shell pairs + la=4 lb=3: 182 shell pairs + la=4 lb=4: 25 shell pairs + +Checking whether 4 symmetric matrices of dimension 1282 fit in memory +:Max Core in MB = 4096.00 + MB in use = 73.03 + MB left = 4022.97 + MB needed = 25.10 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.7 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.5 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 341.425117454669 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.575e-05 +Time for diagonalization ... 0.208 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.136 sec +Total time needed ... 0.356 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 ... 97776 +Total number of batches ... 1540 +Average number of points per batch ... 63 +Average number of grid points per atom ... 4444 +Grids setup in 0.6 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 9.4 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 151.8 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 .... 6472 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 62 + Basis Dimension Dim .... 1282 + Nuclear Repulsion ENuc .... 341.4251174547 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.3 sec) +Making the grid ... done ( 0.2 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.3 sec) + promolecular density results + # of electrons = 62.004215016 + EX = -44.942036547 + EC = -1.988833255 + EX+EC = -46.930869802 +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 ( 1.4 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 2.2 sec +Maximum memory used throughout the entire GUESS-calculation: 127.2 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 -312.6841978136446301 0.00e+00 6.76e-04 2.96e-02 1.70e-01 0.700 6.4 + 2 -312.8049440480642147 -1.21e-01 5.01e-04 1.78e-02 8.14e-02 0.700 6.4 + ***Turning on AO-DIIS*** + 3 -312.8480500882455431 -4.31e-02 2.22e-04 5.72e-03 2.52e-02 0.700 5.9 + 4 -312.8725837133135315 -2.45e-02 3.88e-04 1.03e-02 9.66e-03 0.000 5.7 + 5 -312.9280694352282239 -5.55e-02 9.18e-05 2.41e-03 8.08e-03 0.000 7.6 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -312.9287614401776523 -6.92e-04 3.74e-05 1.17e-03 1.85e-03 8.6 + *** Restarting incremental Fock matrix formation *** + 7 -312.9288187147656686 -5.73e-05 4.18e-05 1.61e-03 3.00e-04 6.3 + 8 -312.9288126548662490 6.06e-06 1.27e-05 5.61e-04 8.45e-04 5.0 + 9 -312.9288251002334960 -1.24e-05 1.42e-05 5.28e-04 2.48e-04 5.0 + 10 -312.9288234263273694 1.67e-06 5.29e-06 1.66e-04 1.15e-04 5.0 + 11 -312.9288267233575311 -3.30e-06 2.15e-06 6.66e-05 1.60e-05 4.9 + 12 -312.9288267599364985 -3.66e-08 7.67e-07 1.58e-05 1.72e-05 4.7 + 13 -312.9288266059236889 1.54e-07 8.27e-07 1.98e-05 1.36e-05 4.4 + 14 -312.9288265205603352 8.54e-08 4.68e-07 1.09e-05 2.20e-05 5.4 + 15 -312.9288265490230856 -2.85e-08 8.56e-07 3.15e-05 2.33e-06 5.6 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -312.92882633092285 Eh -8515.22627 eV + +Components: +Nuclear Repulsion : 341.42511745466874 Eh 9290.64977 eV +Electronic Energy : -654.35394378559158 Eh -17805.87604 eV +One Electron Energy: -1096.36289521335289 Eh -29833.55109 eV +Two Electron Energy: 442.00895142776125 Eh 12027.67504 eV + +Virial components: +Potential Energy : -623.97256674661048 Eh -16979.15674 eV +Kinetic Energy : 311.04374041568764 Eh 8463.93047 eV +Virial Ratio : 2.00606051712443 + +DFT components: +N(Alpha) : 30.999995733661 electrons +N(Beta) : 30.999995733661 electrons +N(Total) : 61.999991467321 electrons +E(X) : -46.085996914794 Eh +E(C) : -1.988225932390 Eh +E(XC) : -48.074222847183 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 2.8463e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1540e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 8.5578e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.8465e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.3316e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.1727e-06 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -9.892739 -269.1951 + 1 2.0000 -9.892696 -269.1939 + 2 2.0000 -9.892050 -269.1764 + 3 2.0000 -9.891418 -269.1592 + 4 2.0000 -9.889701 -269.1125 + 5 2.0000 -9.888601 -269.0825 + 6 2.0000 -9.881414 -268.8869 + 7 2.0000 -9.880457 -268.8609 + 8 2.0000 -0.743341 -20.2273 + 9 2.0000 -0.718761 -19.5585 + 10 2.0000 -0.680339 -18.5130 + 11 2.0000 -0.636154 -17.3106 + 12 2.0000 -0.577379 -15.7113 + 13 2.0000 -0.532098 -14.4791 + 14 2.0000 -0.495300 -13.4778 + 15 2.0000 -0.488159 -13.2835 + 16 2.0000 -0.432716 -11.7748 + 17 2.0000 -0.414248 -11.2723 + 18 2.0000 -0.407988 -11.1019 + 19 2.0000 -0.390467 -10.6251 + 20 2.0000 -0.366126 -9.9628 + 21 2.0000 -0.361526 -9.8376 + 22 2.0000 -0.354633 -9.6501 + 23 2.0000 -0.325229 -8.8499 + 24 2.0000 -0.313523 -8.5314 + 25 2.0000 -0.306235 -8.3331 + 26 2.0000 -0.299013 -8.1365 + 27 2.0000 -0.285030 -7.7561 + 28 2.0000 -0.280196 -7.6245 + 29 2.0000 -0.231875 -6.3096 + 30 2.0000 -0.228216 -6.2101 + 31 0.0000 -0.035246 -0.9591 + 32 0.0000 -0.032005 -0.8709 + 33 0.0000 -0.006052 -0.1647 + 34 0.0000 -0.002846 -0.0774 + 35 0.0000 0.003732 0.1016 + 36 0.0000 0.005707 0.1553 + 37 0.0000 0.018407 0.5009 + 38 0.0000 0.021208 0.5771 + 39 0.0000 0.040298 1.0966 + 40 0.0000 0.042562 1.1582 + 41 0.0000 0.045261 1.2316 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.222405 + 1 C : -0.101549 + 2 C : -0.166652 + 3 C : -0.203503 + 4 C : -0.200477 + 5 C : -0.171982 + 6 C : -0.111217 + 7 C : -0.216253 + 8 H : 0.088509 + 9 H : 0.103239 + 10 H : 0.079417 + 11 H : 0.088546 + 12 H : 0.110990 + 13 H : 0.121906 + 14 H : 0.113835 + 15 H : 0.105907 + 16 H : 0.121661 + 17 H : 0.105240 + 18 H : 0.087138 + 19 H : 0.079766 + 20 H : 0.086960 + 21 H : 0.100924 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.227157 s : 3.227157 + pz : 0.982436 p : 2.929292 + px : 0.941119 + py : 1.005737 + dz2 : 0.004903 d : 0.060104 + dxz : 0.013014 + dyz : 0.003515 + dx2y2 : 0.010344 + dxy : 0.028328 + f0 : 0.000834 f : 0.005413 + f+1 : 0.000693 + f-1 : 0.000278 + f+2 : 0.000938 + f-2 : 0.000435 + f+3 : 0.000934 + f-3 : 0.001301 + g0 : 0.000016 g : 0.000439 + g+1 : 0.000038 + g-1 : 0.000015 + g+2 : 0.000033 + g-2 : 0.000010 + g+3 : 0.000092 + g-3 : 0.000017 + g+4 : 0.000112 + g-4 : 0.000106 + + 1 C s : 3.193959 s : 3.193959 + pz : 0.949104 p : 2.796319 + px : 0.897798 + py : 0.949417 + dz2 : 0.006281 d : 0.102914 + dxz : 0.024654 + dyz : 0.009884 + dx2y2 : 0.028231 + dxy : 0.033863 + f0 : 0.001077 f : 0.007884 + f+1 : 0.000880 + f-1 : 0.000394 + f+2 : 0.001017 + f-2 : 0.000968 + f+3 : 0.001394 + f-3 : 0.002155 + g0 : 0.000019 g : 0.000473 + g+1 : 0.000044 + g-1 : 0.000020 + g+2 : 0.000035 + g-2 : 0.000018 + g+3 : 0.000088 + g-3 : 0.000031 + g+4 : 0.000104 + g-4 : 0.000115 + + 2 C s : 3.241791 s : 3.241791 + pz : 0.958623 p : 2.806839 + px : 0.915964 + py : 0.932252 + dz2 : 0.023335 d : 0.110629 + dxz : 0.027017 + dyz : 0.016923 + dx2y2 : 0.019095 + dxy : 0.024260 + f0 : 0.000892 f : 0.006943 + f+1 : 0.001244 + f-1 : 0.000527 + f+2 : 0.000718 + f-2 : 0.001315 + f+3 : 0.001285 + f-3 : 0.000961 + g0 : 0.000027 g : 0.000449 + g+1 : 0.000075 + g-1 : 0.000032 + g+2 : 0.000027 + g-2 : 0.000080 + g+3 : 0.000062 + g-3 : 0.000047 + g+4 : 0.000044 + g-4 : 0.000055 + + 3 C s : 3.227396 s : 3.227396 + pz : 0.994179 p : 2.848837 + px : 0.902019 + py : 0.952639 + dz2 : 0.025305 d : 0.119694 + dxz : 0.026698 + dyz : 0.018797 + dx2y2 : 0.022997 + dxy : 0.025896 + f0 : 0.000940 f : 0.007136 + f+1 : 0.001244 + f-1 : 0.000560 + f+2 : 0.000752 + f-2 : 0.001375 + f+3 : 0.001255 + f-3 : 0.001010 + g0 : 0.000029 g : 0.000440 + g+1 : 0.000076 + g-1 : 0.000034 + g+2 : 0.000027 + g-2 : 0.000073 + g+3 : 0.000058 + g-3 : 0.000044 + g+4 : 0.000043 + g-4 : 0.000057 + + 4 C s : 3.259706 s : 3.259706 + pz : 0.963676 p : 2.812954 + px : 0.905447 + py : 0.943831 + dz2 : 0.024668 d : 0.120290 + dxz : 0.029927 + dyz : 0.017410 + dx2y2 : 0.023294 + dxy : 0.024991 + f0 : 0.000971 f : 0.007089 + f+1 : 0.001260 + f-1 : 0.000538 + f+2 : 0.000799 + f-2 : 0.001353 + f+3 : 0.001230 + f-3 : 0.000939 + g0 : 0.000030 g : 0.000437 + g+1 : 0.000081 + g-1 : 0.000028 + g+2 : 0.000034 + g-2 : 0.000071 + g+3 : 0.000053 + g-3 : 0.000040 + g+4 : 0.000043 + g-4 : 0.000058 + + 5 C s : 3.230122 s : 3.230122 + pz : 0.950752 p : 2.824541 + px : 0.951890 + py : 0.921900 + dz2 : 0.026110 d : 0.110063 + dxz : 0.023577 + dyz : 0.014098 + dx2y2 : 0.014777 + dxy : 0.031502 + f0 : 0.000829 f : 0.006810 + f+1 : 0.001288 + f-1 : 0.000750 + f+2 : 0.000641 + f-2 : 0.001136 + f+3 : 0.001033 + f-3 : 0.001133 + g0 : 0.000036 g : 0.000445 + g+1 : 0.000083 + g-1 : 0.000019 + g+2 : 0.000034 + g-2 : 0.000078 + g+3 : 0.000053 + g-3 : 0.000035 + g+4 : 0.000058 + g-4 : 0.000049 + + 6 C s : 3.189921 s : 3.189921 + pz : 0.931923 p : 2.805886 + px : 0.914002 + py : 0.959961 + dz2 : 0.008417 d : 0.107088 + dxz : 0.023855 + dyz : 0.007368 + dx2y2 : 0.027758 + dxy : 0.039691 + f0 : 0.000885 f : 0.007850 + f+1 : 0.000945 + f-1 : 0.000726 + f+2 : 0.000894 + f-2 : 0.000737 + f+3 : 0.001178 + f-3 : 0.002484 + g0 : 0.000026 g : 0.000473 + g+1 : 0.000033 + g-1 : 0.000010 + g+2 : 0.000041 + g-2 : 0.000027 + g+3 : 0.000078 + g-3 : 0.000014 + g+4 : 0.000113 + g-4 : 0.000130 + + 7 C s : 3.222429 s : 3.222429 + pz : 0.979980 p : 2.927024 + px : 0.941743 + py : 1.005302 + dz2 : 0.006050 d : 0.060955 + dxz : 0.011987 + dyz : 0.001780 + dx2y2 : 0.010171 + dxy : 0.030966 + f0 : 0.000718 f : 0.005405 + f+1 : 0.000816 + f-1 : 0.000534 + f+2 : 0.000691 + f-2 : 0.000241 + f+3 : 0.001088 + f-3 : 0.001317 + g0 : 0.000018 g : 0.000439 + g+1 : 0.000028 + g-1 : 0.000008 + g+2 : 0.000038 + g-2 : 0.000020 + g+3 : 0.000078 + g-3 : 0.000007 + g+4 : 0.000113 + g-4 : 0.000130 + + 8 H s : 0.862971 s : 0.862971 + pz : 0.018120 p : 0.044729 + px : 0.010750 + py : 0.015859 + dz2 : 0.000626 d : 0.003762 + dxz : 0.000432 + dyz : 0.000828 + dx2y2 : 0.001012 + dxy : 0.000865 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000003 + f-1 : 0.000009 + f+2 : 0.000003 + f-2 : 0.000004 + f+3 : 0.000002 + f-3 : 0.000007 + + 9 H s : 0.848923 s : 0.848923 + pz : 0.018005 p : 0.044042 + px : 0.012335 + py : 0.013702 + dz2 : 0.000304 d : 0.003768 + dxz : 0.000707 + dyz : 0.000765 + dx2y2 : 0.001406 + dxy : 0.000586 + f0 : 0.000004 f : 0.000028 + f+1 : 0.000002 + f-1 : 0.000003 + f+2 : 0.000001 + f-2 : 0.000008 + f+3 : 0.000004 + f-3 : 0.000007 + + 10 H s : 0.873255 s : 0.873255 + pz : 0.017279 p : 0.043591 + px : 0.011922 + py : 0.014390 + dz2 : 0.000562 d : 0.003710 + dxz : 0.000449 + dyz : 0.000833 + dx2y2 : 0.000907 + dxy : 0.000958 + f0 : 0.000001 f : 0.000028 + f+1 : 0.000002 + f-1 : 0.000008 + f+2 : 0.000003 + f-2 : 0.000004 + f+3 : 0.000003 + f-3 : 0.000007 + + 11 H s : 0.865944 s : 0.865944 + pz : 0.014419 p : 0.041211 + px : 0.014406 + py : 0.012386 + dz2 : 0.000547 d : 0.004262 + dxz : 0.000659 + dyz : 0.001006 + dx2y2 : 0.001172 + dxy : 0.000879 + f0 : 0.000002 f : 0.000037 + f+1 : 0.000003 + f-1 : 0.000007 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000011 + + 12 H s : 0.842991 s : 0.842991 + pz : 0.013153 p : 0.041839 + px : 0.014477 + py : 0.014208 + dz2 : 0.001179 d : 0.004143 + dxz : 0.000932 + dyz : 0.001052 + dx2y2 : 0.000353 + dxy : 0.000626 + f0 : 0.000010 f : 0.000037 + f+1 : 0.000006 + f-1 : 0.000006 + f+2 : 0.000006 + f-2 : 0.000007 + f+3 : 0.000001 + f-3 : 0.000001 + + 13 H s : 0.831711 s : 0.831711 + pz : 0.014590 p : 0.042267 + px : 0.014316 + py : 0.013360 + dz2 : 0.001109 d : 0.004081 + dxz : 0.001030 + dyz : 0.001051 + dx2y2 : 0.000331 + dxy : 0.000561 + f0 : 0.000010 f : 0.000035 + f+1 : 0.000005 + f-1 : 0.000006 + f+2 : 0.000005 + f-2 : 0.000007 + f+3 : 0.000001 + f-3 : 0.000001 + + 14 H s : 0.840681 s : 0.840681 + pz : 0.014620 p : 0.041390 + px : 0.015751 + py : 0.011019 + dz2 : 0.000521 d : 0.004059 + dxz : 0.000669 + dyz : 0.000969 + dx2y2 : 0.000983 + dxy : 0.000916 + f0 : 0.000002 f : 0.000036 + f+1 : 0.000003 + f-1 : 0.000007 + f+2 : 0.000003 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000010 + + 15 H s : 0.851090 s : 0.851090 + pz : 0.014177 p : 0.038916 + px : 0.013207 + py : 0.011532 + dz2 : 0.000443 d : 0.004052 + dxz : 0.000637 + dyz : 0.001010 + dx2y2 : 0.001075 + dxy : 0.000887 + f0 : 0.000003 f : 0.000036 + f+1 : 0.000003 + f-1 : 0.000005 + f+2 : 0.000003 + f-2 : 0.000007 + f+3 : 0.000003 + f-3 : 0.000011 + + 16 H s : 0.834779 s : 0.834779 + pz : 0.011467 p : 0.039493 + px : 0.013595 + py : 0.014430 + dz2 : 0.001072 d : 0.004031 + dxz : 0.000930 + dyz : 0.001072 + dx2y2 : 0.000340 + dxy : 0.000617 + f0 : 0.000010 f : 0.000035 + f+1 : 0.000005 + f-1 : 0.000006 + f+2 : 0.000005 + f-2 : 0.000007 + f+3 : 0.000001 + f-3 : 0.000001 + + 17 H s : 0.848848 s : 0.848848 + pz : 0.012550 p : 0.041724 + px : 0.015054 + py : 0.014119 + dz2 : 0.001134 d : 0.004151 + dxz : 0.000914 + dyz : 0.001130 + dx2y2 : 0.000317 + dxy : 0.000657 + f0 : 0.000012 f : 0.000037 + f+1 : 0.000004 + f-1 : 0.000006 + f+2 : 0.000005 + f-2 : 0.000009 + f+3 : 0.000001 + f-3 : 0.000002 + + 18 H s : 0.868163 s : 0.868163 + pz : 0.014369 p : 0.040405 + px : 0.013223 + py : 0.012813 + dz2 : 0.000282 d : 0.004256 + dxz : 0.000815 + dyz : 0.000984 + dx2y2 : 0.001578 + dxy : 0.000597 + f0 : 0.000005 f : 0.000038 + f+1 : 0.000002 + f-1 : 0.000003 + f+2 : 0.000002 + f-2 : 0.000009 + f+3 : 0.000004 + f-3 : 0.000012 + + 19 H s : 0.871959 s : 0.871959 + pz : 0.017097 p : 0.044495 + px : 0.013370 + py : 0.014028 + dz2 : 0.000199 d : 0.003753 + dxz : 0.000489 + dyz : 0.000992 + dx2y2 : 0.001231 + dxy : 0.000841 + f0 : 0.000006 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000000 + f+2 : 0.000002 + f-2 : 0.000008 + f+3 : 0.000002 + f-3 : 0.000010 + + 20 H s : 0.864588 s : 0.864588 + pz : 0.017839 p : 0.044668 + px : 0.011380 + py : 0.015450 + dz2 : 0.000223 d : 0.003756 + dxz : 0.000507 + dyz : 0.000971 + dx2y2 : 0.001336 + dxy : 0.000719 + f0 : 0.000006 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000008 + f+3 : 0.000001 + f-3 : 0.000010 + + 21 H s : 0.850982 s : 0.850982 + pz : 0.018875 p : 0.044286 + px : 0.011941 + py : 0.013470 + dz2 : 0.000407 d : 0.003780 + dxz : 0.000534 + dyz : 0.000858 + dx2y2 : 0.001264 + dxy : 0.000717 + f0 : 0.000004 f : 0.000028 + f+1 : 0.000003 + f-1 : 0.000004 + f+2 : 0.000002 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000009 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.243505 + 1 C : 0.072285 + 2 C : 0.119477 + 3 C : 0.133495 + 4 C : 0.139962 + 5 C : 0.120496 + 6 C : 0.070466 + 7 C : 0.245732 + 8 H : -0.110481 + 9 H : -0.112012 + 10 H : -0.088564 + 11 H : -0.064690 + 12 H : -0.063626 + 13 H : -0.063829 + 14 H : -0.069683 + 15 H : -0.066157 + 16 H : -0.064977 + 17 H : -0.064397 + 18 H : -0.064872 + 19 H : -0.091049 + 20 H : -0.109458 + 21 H : -0.111623 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.625780 s : 2.625780 + pz : 0.820504 p : 2.761793 + px : 1.005190 + py : 0.936099 + dz2 : 0.024567 d : 0.336185 + dxz : 0.059752 + dyz : 0.016885 + dx2y2 : 0.078905 + dxy : 0.156076 + f0 : 0.002353 f : 0.030976 + f+1 : 0.003494 + f-1 : 0.000960 + f+2 : 0.005340 + f-2 : 0.002072 + f+3 : 0.006375 + f-3 : 0.010384 + g0 : 0.000134 g : 0.001761 + g+1 : 0.000316 + g-1 : 0.000101 + g+2 : 0.000163 + g-2 : 0.000191 + g+3 : 0.000179 + g-3 : 0.000099 + g+4 : 0.000217 + g-4 : 0.000360 + + 1 C s : 2.616418 s : 2.616418 + pz : 0.796562 p : 2.722695 + px : 1.015059 + py : 0.911075 + dz2 : 0.035737 d : 0.538656 + dxz : 0.116596 + dyz : 0.051181 + dx2y2 : 0.154702 + dxy : 0.180440 + f0 : 0.003803 f : 0.047495 + f+1 : 0.004915 + f-1 : 0.001736 + f+2 : 0.005956 + f-2 : 0.006154 + f+3 : 0.009113 + f-3 : 0.015818 + g0 : 0.000188 g : 0.002450 + g+1 : 0.000419 + g-1 : 0.000160 + g+2 : 0.000161 + g-2 : 0.000250 + g+3 : 0.000243 + g-3 : 0.000181 + g+4 : 0.000278 + g-4 : 0.000571 + + 2 C s : 2.544445 s : 2.544445 + pz : 0.910064 p : 2.731283 + px : 0.909058 + py : 0.912161 + dz2 : 0.107602 d : 0.550606 + dxz : 0.123048 + dyz : 0.081440 + dx2y2 : 0.100435 + dxy : 0.138080 + f0 : 0.006820 f : 0.052759 + f+1 : 0.008320 + f-1 : 0.005191 + f+2 : 0.006846 + f-2 : 0.008020 + f+3 : 0.009613 + f-3 : 0.007949 + g0 : 0.000079 g : 0.001431 + g+1 : 0.000224 + g-1 : 0.000132 + g+2 : 0.000112 + g-2 : 0.000144 + g+3 : 0.000208 + g-3 : 0.000144 + g+4 : 0.000115 + g-4 : 0.000273 + + 3 C s : 2.541885 s : 2.541885 + pz : 0.911384 p : 2.717242 + px : 0.899419 + py : 0.906438 + dz2 : 0.108811 d : 0.554131 + dxz : 0.126141 + dyz : 0.083225 + dx2y2 : 0.104880 + dxy : 0.131074 + f0 : 0.007099 f : 0.051870 + f+1 : 0.007926 + f-1 : 0.005085 + f+2 : 0.006779 + f-2 : 0.008341 + f+3 : 0.008808 + f-3 : 0.007832 + g0 : 0.000060 g : 0.001377 + g+1 : 0.000229 + g-1 : 0.000139 + g+2 : 0.000114 + g-2 : 0.000127 + g+3 : 0.000205 + g-3 : 0.000150 + g+4 : 0.000100 + g-4 : 0.000252 + + 4 C s : 2.543584 s : 2.543584 + pz : 0.908750 p : 2.712358 + px : 0.898989 + py : 0.904619 + dz2 : 0.110376 d : 0.551385 + dxz : 0.131218 + dyz : 0.078068 + dx2y2 : 0.101305 + dxy : 0.130419 + f0 : 0.007268 f : 0.051341 + f+1 : 0.007698 + f-1 : 0.005260 + f+2 : 0.006545 + f-2 : 0.008545 + f+3 : 0.008575 + f-3 : 0.007449 + g0 : 0.000064 g : 0.001370 + g+1 : 0.000236 + g-1 : 0.000130 + g+2 : 0.000115 + g-2 : 0.000128 + g+3 : 0.000184 + g-3 : 0.000169 + g+4 : 0.000089 + g-4 : 0.000255 + + 5 C s : 2.544314 s : 2.544314 + pz : 0.905295 p : 2.735312 + px : 0.914684 + py : 0.915333 + dz2 : 0.118417 d : 0.546271 + dxz : 0.118001 + dyz : 0.073388 + dx2y2 : 0.089124 + dxy : 0.147341 + f0 : 0.006384 f : 0.052192 + f+1 : 0.008691 + f-1 : 0.006302 + f+2 : 0.006787 + f-2 : 0.007150 + f+3 : 0.008027 + f-3 : 0.008853 + g0 : 0.000098 g : 0.001415 + g+1 : 0.000221 + g-1 : 0.000100 + g+2 : 0.000119 + g-2 : 0.000161 + g+3 : 0.000191 + g-3 : 0.000153 + g+4 : 0.000188 + g-4 : 0.000184 + + 6 C s : 2.614381 s : 2.614381 + pz : 0.777322 p : 2.727642 + px : 1.017024 + py : 0.933296 + dz2 : 0.048255 d : 0.537469 + dxz : 0.099187 + dyz : 0.039713 + dx2y2 : 0.148673 + dxy : 0.201640 + f0 : 0.002369 f : 0.047605 + f+1 : 0.004149 + f-1 : 0.003571 + f+2 : 0.006731 + f-2 : 0.004660 + f+3 : 0.007963 + f-3 : 0.018162 + g0 : 0.000219 g : 0.002437 + g+1 : 0.000344 + g-1 : 0.000126 + g+2 : 0.000280 + g-2 : 0.000314 + g+3 : 0.000176 + g-3 : 0.000159 + g+4 : 0.000269 + g-4 : 0.000550 + + 7 C s : 2.625572 s : 2.625572 + pz : 0.805626 p : 2.758715 + px : 1.000897 + py : 0.952192 + dz2 : 0.027711 d : 0.337201 + dxz : 0.049636 + dyz : 0.008358 + dx2y2 : 0.078787 + dxy : 0.172708 + f0 : 0.001414 f : 0.031019 + f+1 : 0.003335 + f-1 : 0.001703 + f+2 : 0.005710 + f-2 : 0.001228 + f+3 : 0.006606 + f-3 : 0.011023 + g0 : 0.000149 g : 0.001761 + g+1 : 0.000313 + g-1 : 0.000067 + g+2 : 0.000241 + g-2 : 0.000204 + g+3 : 0.000119 + g-3 : 0.000094 + g+4 : 0.000137 + g-4 : 0.000439 + + 8 H s : 0.811831 s : 0.811831 + pz : 0.074138 p : 0.238881 + px : 0.062038 + py : 0.102705 + dz2 : 0.008350 d : 0.058185 + dxz : 0.005977 + dyz : 0.013083 + dx2y2 : 0.015242 + dxy : 0.015533 + f0 : 0.000086 f : 0.001583 + f+1 : 0.000090 + f-1 : 0.000305 + f+2 : 0.000201 + f-2 : 0.000246 + f+3 : 0.000248 + f-3 : 0.000407 + + 9 H s : 0.814556 s : 0.814556 + pz : 0.069815 p : 0.238050 + px : 0.074869 + py : 0.093366 + dz2 : 0.005306 d : 0.057816 + dxz : 0.008610 + dyz : 0.010780 + dx2y2 : 0.020048 + dxy : 0.013073 + f0 : 0.000166 f : 0.001590 + f+1 : 0.000116 + f-1 : 0.000135 + f+2 : 0.000070 + f-2 : 0.000317 + f+3 : 0.000328 + f-3 : 0.000459 + + 10 H s : 0.797638 s : 0.797638 + pz : 0.068330 p : 0.230350 + px : 0.060076 + py : 0.101944 + dz2 : 0.008189 d : 0.058974 + dxz : 0.005529 + dyz : 0.013604 + dx2y2 : 0.015627 + dxy : 0.016024 + f0 : 0.000089 f : 0.001603 + f+1 : 0.000071 + f-1 : 0.000308 + f+2 : 0.000225 + f-2 : 0.000235 + f+3 : 0.000266 + f-3 : 0.000409 + + 11 H s : 0.771163 s : 0.771163 + pz : 0.065722 p : 0.229717 + px : 0.066820 + py : 0.097175 + dz2 : 0.008455 d : 0.062154 + dxz : 0.007233 + dyz : 0.013772 + dx2y2 : 0.017349 + dxy : 0.015345 + f0 : 0.000113 f : 0.001655 + f+1 : 0.000113 + f-1 : 0.000285 + f+2 : 0.000177 + f-2 : 0.000257 + f+3 : 0.000263 + f-3 : 0.000447 + + 12 H s : 0.767144 s : 0.767144 + pz : 0.097029 p : 0.232839 + px : 0.071683 + py : 0.064127 + dz2 : 0.018834 d : 0.062008 + dxz : 0.015062 + dyz : 0.016009 + dx2y2 : 0.004618 + dxy : 0.007485 + f0 : 0.000430 f : 0.001635 + f+1 : 0.000298 + f-1 : 0.000294 + f+2 : 0.000235 + f-2 : 0.000297 + f+3 : 0.000033 + f-3 : 0.000049 + + 13 H s : 0.769748 s : 0.769748 + pz : 0.099330 p : 0.230345 + px : 0.066880 + py : 0.064134 + dz2 : 0.018585 d : 0.062089 + dxz : 0.015771 + dyz : 0.016629 + dx2y2 : 0.004142 + dxy : 0.006962 + f0 : 0.000440 f : 0.001647 + f+1 : 0.000307 + f-1 : 0.000310 + f+2 : 0.000222 + f-2 : 0.000297 + f+3 : 0.000028 + f-3 : 0.000043 + + 14 H s : 0.770752 s : 0.770752 + pz : 0.067497 p : 0.235287 + px : 0.069757 + py : 0.098033 + dz2 : 0.008614 d : 0.061997 + dxz : 0.006858 + dyz : 0.014125 + dx2y2 : 0.016492 + dxy : 0.015908 + f0 : 0.000112 f : 0.001647 + f+1 : 0.000105 + f-1 : 0.000297 + f+2 : 0.000180 + f-2 : 0.000251 + f+3 : 0.000269 + f-3 : 0.000434 + + 15 H s : 0.771830 s : 0.771830 + pz : 0.064285 p : 0.230672 + px : 0.068760 + py : 0.097626 + dz2 : 0.007603 d : 0.062007 + dxz : 0.006988 + dyz : 0.014215 + dx2y2 : 0.017494 + dxy : 0.015707 + f0 : 0.000132 f : 0.001648 + f+1 : 0.000099 + f-1 : 0.000262 + f+2 : 0.000153 + f-2 : 0.000263 + f+3 : 0.000272 + f-3 : 0.000468 + + 16 H s : 0.770682 s : 0.770682 + pz : 0.099705 p : 0.230661 + px : 0.068157 + py : 0.062799 + dz2 : 0.018883 d : 0.061988 + dxz : 0.015550 + dyz : 0.016134 + dx2y2 : 0.004135 + dxy : 0.007287 + f0 : 0.000449 f : 0.001646 + f+1 : 0.000305 + f-1 : 0.000290 + f+2 : 0.000215 + f-2 : 0.000310 + f+3 : 0.000028 + f-3 : 0.000049 + + 17 H s : 0.767784 s : 0.767784 + pz : 0.098417 p : 0.233026 + px : 0.072609 + py : 0.062000 + dz2 : 0.019936 d : 0.061952 + dxz : 0.015392 + dyz : 0.014991 + dx2y2 : 0.004308 + dxy : 0.007326 + f0 : 0.000494 f : 0.001636 + f+1 : 0.000318 + f-1 : 0.000249 + f+2 : 0.000209 + f-2 : 0.000291 + f+3 : 0.000028 + f-3 : 0.000047 + + 18 H s : 0.771371 s : 0.771371 + pz : 0.061772 p : 0.229578 + px : 0.076397 + py : 0.091409 + dz2 : 0.004761 d : 0.062263 + dxz : 0.009882 + dyz : 0.013265 + dx2y2 : 0.020842 + dxy : 0.013514 + f0 : 0.000207 f : 0.001661 + f+1 : 0.000087 + f-1 : 0.000137 + f+2 : 0.000075 + f-2 : 0.000365 + f+3 : 0.000283 + f-3 : 0.000507 + + 19 H s : 0.795713 s : 0.795713 + pz : 0.062275 p : 0.234509 + px : 0.069664 + py : 0.102571 + dz2 : 0.004546 d : 0.059219 + dxz : 0.005085 + dyz : 0.013766 + dx2y2 : 0.019647 + dxy : 0.016174 + f0 : 0.000196 f : 0.001609 + f+1 : 0.000064 + f-1 : 0.000131 + f+2 : 0.000087 + f-2 : 0.000260 + f+3 : 0.000282 + f-3 : 0.000589 + + 20 H s : 0.811158 s : 0.811158 + pz : 0.066347 p : 0.238569 + px : 0.068288 + py : 0.103934 + dz2 : 0.004206 d : 0.058149 + dxz : 0.005715 + dyz : 0.013543 + dx2y2 : 0.019247 + dxy : 0.015439 + f0 : 0.000203 f : 0.001582 + f+1 : 0.000070 + f-1 : 0.000115 + f+2 : 0.000056 + f-2 : 0.000295 + f+3 : 0.000273 + f-3 : 0.000570 + + 21 H s : 0.814497 s : 0.814497 + pz : 0.070905 p : 0.237777 + px : 0.067518 + py : 0.099354 + dz2 : 0.005894 d : 0.057761 + dxz : 0.006349 + dyz : 0.012556 + dx2y2 : 0.018450 + dxy : 0.014512 + f0 : 0.000140 f : 0.001588 + f+1 : 0.000099 + f-1 : 0.000193 + f+2 : 0.000105 + f-2 : 0.000278 + f+3 : 0.000258 + f-3 : 0.000515 + + + + ***************************** + * 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 6.2224 6.0000 -0.2224 3.9108 3.9108 -0.0000 + 1 C 6.1015 6.0000 -0.1015 3.9187 3.9187 0.0000 + 2 C 6.1667 6.0000 -0.1667 3.8935 3.8935 -0.0000 + 3 C 6.2035 6.0000 -0.2035 3.7824 3.7824 0.0000 + 4 C 6.2005 6.0000 -0.2005 3.8014 3.8014 -0.0000 + 5 C 6.1720 6.0000 -0.1720 3.9249 3.9249 -0.0000 + 6 C 6.1112 6.0000 -0.1112 3.9284 3.9284 0.0000 + 7 C 6.2163 6.0000 -0.2163 3.9253 3.9253 0.0000 + 8 H 0.9115 1.0000 0.0885 1.0427 1.0427 0.0000 + 9 H 0.8968 1.0000 0.1032 1.0237 1.0237 0.0000 + 10 H 0.9206 1.0000 0.0794 1.0371 1.0371 0.0000 + 11 H 0.9115 1.0000 0.0885 1.0233 1.0233 0.0000 + 12 H 0.8890 1.0000 0.1110 1.0106 1.0106 -0.0000 + 13 H 0.8781 1.0000 0.1219 1.0226 1.0226 0.0000 + 14 H 0.8862 1.0000 0.1138 1.0166 1.0166 0.0000 + 15 H 0.8941 1.0000 0.1059 1.0052 1.0052 -0.0000 + 16 H 0.8783 1.0000 0.1217 1.0093 1.0093 0.0000 + 17 H 0.8948 1.0000 0.1052 1.0091 1.0091 -0.0000 + 18 H 0.9129 1.0000 0.0871 1.0219 1.0219 0.0000 + 19 H 0.9202 1.0000 0.0798 1.0457 1.0457 -0.0000 + 20 H 0.9130 1.0000 0.0870 1.0450 1.0450 -0.0000 + 21 H 0.8991 1.0000 0.1009 1.0241 1.0241 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 1.8538 B( 0-C , 8-H ) : 0.9930 B( 0-C , 9-H ) : 0.9876 +B( 1-C , 2-C ) : 1.0153 B( 1-C , 10-H ) : 0.9884 B( 2-C , 3-C ) : 0.8993 +B( 2-C , 11-H ) : 0.9763 B( 2-C , 12-H ) : 0.9650 B( 3-C , 4-C ) : 0.9156 +B( 3-C , 13-H ) : 0.9789 B( 3-C , 14-H ) : 0.9687 B( 4-C , 5-C ) : 0.9311 +B( 4-C , 15-H ) : 0.9783 B( 4-C , 16-H ) : 0.9683 B( 5-C , 6-C ) : 1.0050 +B( 5-C , 17-H ) : 0.9638 B( 5-C , 18-H ) : 0.9783 B( 6-C , 7-C ) : 1.8664 +B( 6-C , 19-H ) : 0.9887 B( 7-C , 20-H ) : 0.9921 B( 7-C , 21-H ) : 0.9878 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 1 min 34 sec + +Total time .... 94.207 sec +Sum of individual times .... 88.627 sec ( 94.1%) + +SCF preparation .... 0.714 sec ( 0.8%) +Fock matrix formation .... 77.183 sec ( 81.9%) + Startup .... 0.279 sec ( 0.4% of F) + Split-RI-J .... 62.028 sec ( 80.4% of F) + XC integration .... 19.063 sec ( 24.7% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 2.264 sec ( 11.9% of XC) + Density eval. .... 6.244 sec ( 32.8% of XC) + XC-Functional eval. .... 0.076 sec ( 0.4% of XC) + XC-Potential eval. .... 8.203 sec ( 43.0% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 1.072 sec ( 1.1%) +Total Energy calculation .... 0.498 sec ( 0.5%) +Population analysis .... 0.339 sec ( 0.4%) +Orbital Transformation .... 1.081 sec ( 1.1%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 4.274 sec ( 4.5%) +SOSCF solution .... 3.466 sec ( 3.7%) +Finished LeanSCF after 94.3 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 163.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 22 +Number of basis functions ... 1282 +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 ( 14 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 14 nuclei) +Geometric perturbations ... NO ( 22 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( 0.0076, -0.0829, 0.2022) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 4.7 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 4.2 sec) + +Property integrals calculated in 9.2 sec + +Maximum memory used throughout the entire PROPINT-calculation: 169.1 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -312.928826330923 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 22 +Number of basis functions ... 1282 +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 ... 0.007556 -0.082861 0.202187 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 66 perturbations) +Nucleus-orbit perturbations ... YES ( 36 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 84 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 36 +Total number of triplet perturbations ... 84 +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 ... 1282 +Dimension of the CPSCF-problem ... 38781 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 36 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.1340e-17 ( 2.5 sec 36/ 36 done) + +CP-SCF equations solved in 2.5 sec +Response densities calculated in 1.8 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1282 +Dimension of the CPSCF-problem ... 38781 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 84 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.8121e-01 ( 34.2 sec 0/ 84 done) + ITERATION 1: ||err||_max = 8.3324e-02 ( 39.7 sec 0/ 84 done) + ITERATION 2: ||err||_max = 2.2476e-02 ( 20.4 sec 0/ 84 done) + ITERATION 3: ||err||_max = 2.1018e-03 ( 20.4 sec 8/ 84 done) + ITERATION 4: ||err||_max = 2.7948e-04 ( 18.8 sec 72/ 84 done) + ITERATION 5: ||err||_max = 2.7084e-05 ( 4.0 sec 84/ 84 done) + +CP-SCF equations solved in 137.6 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 2257.2 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 22 +Number of basis functions ... 1282 +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 ... 0.007556 -0.082861 0.202187 + +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 ( 14 nuclei, 66 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 : -312.9288263309228455 Eh +Basis : AO + X Y Z +Electronic contribution: 0.061742048 -0.868118321 0.217360547 +Nuclear contribution : -0.090085120 0.987925340 -0.253718981 + ----------------------------------------- +Total Dipole Moment : -0.028343072 0.119807019 -0.036358434 + ----------------------------------------- +Magnitude (a.u.) : 0.128370508 +Magnitude (Debye) : 0.326291900 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.205757 0.021543 0.020632 +Rotational constants in MHz : 6168.446081 645.852044 618.542945 + +Dipole components along the rotational axes: +x,y,z [a.u.] : 0.043419 -0.119995 0.013967 +x,y,z [Debye]: 0.110362 -0.305002 0.035501 + + + +Dipole moment calculation done in 0.1 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 66 + ---- + Number of nuclear pairs to calculate DSO terms: 66 + Number of nuclear pairs to calculate PSO terms: 66 + Number of nuclear pairs to calculate FC terms: 66 + Number of nuclear pairs to calculate SD terms: 66 + Number of nuclear pairs to calculate SD/FC terms: 66 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.6 sec) + +Processing PSO nuclear pairs ... done ( 1.4 sec) +Processing SD/FC nuclear pairs ... done ( 2.9 sec) + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 9 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8797 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -9.1819 -6.1048 2.6681 + 2.5670 4.3221 -4.6192 + -0.6942 -3.4458 -5.2916 +Paramagnetic contribution to J (Hz): + 9.0634 5.1155 -2.4360 + -2.3652 -2.2381 3.3060 + 0.4633 2.2957 4.5397 +Fermi-contact contribution to J (Hz): + 3.1114 0.0000 0.0000 + 0.0000 3.1114 0.0000 + 0.0000 0.0000 3.1114 +Spin-dipolar contribution to J (Hz): + 0.7094 -0.9496 0.2479 + 0.9345 0.3923 -0.3509 + -0.4837 -0.0873 -0.0751 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.1335 0.1564 0.7136 + 0.1564 -0.6940 1.6245 + 0.7136 1.6245 2.8275 + +Total spin-spin coupling tensor J (Hz): + 1.5689 -1.7825 1.1936 + 1.2926 4.8939 -0.0397 + -0.0010 0.3871 5.1119 + + Diagonalized JT*J matrix: + + J[8,9](DSO) -8.592 -6.627 5.068 iso= -3.384 + J[8,9](PSO) 8.604 5.426 -2.665 iso= 3.788 + J[8,9](FC) 3.111 3.111 3.111 iso= 3.111 + J[8,9](SD) 0.713 -0.171 0.484 iso= 0.342 + J[8,9](SD/FC) -2.190 3.515 -1.325 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,9](Total) 1.647 5.255 4.673 iso= 3.858 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1085 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.0481 3.1152 -1.5606 + 3.8314 -2.0161 -1.7081 + -1.8934 -1.6601 -4.3180 +Paramagnetic contribution to J (Hz): + 3.1674 -2.9784 1.4443 + -3.5534 1.1925 1.8670 + 1.7270 1.8439 3.9681 +Fermi-contact contribution to J (Hz): + 17.8249 0.0000 0.0000 + 0.0000 17.8249 0.0000 + 0.0000 0.0000 17.8249 +Spin-dipolar contribution to J (Hz): + 0.4016 -0.1148 -0.0182 + -0.1322 0.2695 -0.0974 + -0.0103 -0.1035 -0.0029 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.3243 0.4374 0.0850 + 0.4374 0.8239 -0.2088 + 0.0850 -0.2088 0.5004 + +Total spin-spin coupling tensor J (Hz): + 17.0215 0.4594 -0.0496 + 0.5831 18.0947 -0.1472 + -0.0918 -0.1286 17.9725 + + Diagonalized JT*J matrix: + + J[8,10](DSO) -5.349 -5.207 1.174 iso= -3.127 + J[8,10](PSO) 5.185 4.903 -1.760 iso= 2.776 + J[8,10](FC) 17.825 17.825 17.825 iso= 17.825 + J[8,10](SD) 0.470 -0.043 0.241 iso= 0.223 + J[8,10](SD/FC) -1.321 0.434 0.887 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,10](Total) 16.810 17.912 18.367 iso= 17.696 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4718 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.6473 1.4384 -0.8391 + -4.1388 0.5277 0.9526 + 0.9633 0.1919 1.3356 +Paramagnetic contribution to J (Hz): + -2.0175 -1.9107 0.8692 + 3.6784 -0.8710 -0.8975 + -0.9545 -0.1322 -1.7439 +Fermi-contact contribution to J (Hz): + -0.4204 0.0000 0.0000 + 0.0000 -0.4204 0.0000 + 0.0000 0.0000 -0.4204 +Spin-dipolar contribution to J (Hz): + 0.1299 -0.0674 0.0008 + 0.0544 0.0969 -0.0427 + -0.0394 -0.0281 0.0095 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4881 -0.4049 0.0311 + -0.4049 -0.3318 0.1444 + 0.0311 0.1444 -0.1564 + +Total spin-spin coupling tensor J (Hz): + 0.8275 -0.9446 0.0619 + -0.8109 -0.9986 0.1568 + 0.0006 0.1760 -0.9755 + + Diagonalized JT*J matrix: + + J[8,11](DSO) 1.526 2.904 0.080 iso= 1.504 + J[8,11](PSO) -1.909 -2.196 -0.527 iso= -1.544 + J[8,11](FC) -0.420 -0.420 -0.420 iso= -0.420 + J[8,11](SD) -0.006 0.133 0.110 iso= 0.079 + J[8,11](SD/FC) -0.102 0.558 -0.456 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,11](Total) -0.912 0.979 -1.213 iso= -0.382 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5611 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5770 1.3556 -1.1834 + -1.2009 -2.5310 0.4509 + -2.7029 -0.4279 -1.2976 +Paramagnetic contribution to J (Hz): + -0.3130 -1.3995 1.0276 + 1.2129 2.3335 -0.4719 + 2.5422 0.4513 1.1729 +Fermi-contact contribution to J (Hz): + -2.4800 0.0000 0.0000 + 0.0000 -2.4800 0.0000 + 0.0000 0.0000 -2.4800 +Spin-dipolar contribution to J (Hz): + -0.0443 0.0686 0.0481 + -0.0202 -0.0269 0.0238 + -0.0153 0.0045 0.0008 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3060 -0.4149 -0.0552 + -0.4149 -0.4324 0.0443 + -0.0552 0.0443 0.1264 + +Total spin-spin coupling tensor J (Hz): + -1.9543 -0.3903 -0.1629 + -0.4231 -3.1368 0.0471 + -0.2312 0.0723 -2.4775 + + Diagonalized JT*J matrix: + + J[8,12](DSO) 1.147 -2.189 -2.209 iso= -1.084 + J[8,12](PSO) -0.862 2.011 2.044 iso= 1.064 + J[8,12](FC) -2.480 -2.480 -2.480 iso= -2.480 + J[8,12](SD) -0.058 0.002 -0.014 iso= -0.023 + J[8,12](SD/FC) 0.484 0.119 -0.603 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,12](Total) -1.768 -2.537 -3.263 iso= -2.523 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7805 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4938 1.1084 -0.5243 + 0.6257 -0.1284 0.1287 + 2.3954 0.9473 -0.1639 +Paramagnetic contribution to J (Hz): + -0.3286 -1.0439 0.6534 + -0.5685 0.0316 -0.0810 + -2.2581 -0.9347 0.0745 +Fermi-contact contribution to J (Hz): + 0.1300 0.0000 0.0000 + 0.0000 0.1300 0.0000 + 0.0000 0.0000 0.1300 +Spin-dipolar contribution to J (Hz): + 0.0290 0.0004 -0.0280 + -0.0270 -0.0256 -0.0116 + 0.0189 0.0143 0.0216 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0528 0.0806 0.0519 + 0.0806 0.0062 0.0427 + 0.0519 0.0427 0.0466 + +Total spin-spin coupling tensor J (Hz): + 0.2713 0.1456 0.1529 + 0.1109 0.0138 0.0788 + 0.2081 0.0696 0.1088 + + Diagonalized JT*J matrix: + + J[8,13](DSO) -0.812 -0.639 1.652 iso= 0.067 + J[8,13](PSO) 0.675 0.531 -1.429 iso= -0.074 + J[8,13](FC) 0.130 0.130 0.130 iso= 0.130 + J[8,13](SD) 0.029 -0.014 0.010 iso= 0.008 + J[8,13](SD/FC) -0.032 -0.043 0.075 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,13](Total) -0.010 -0.034 0.438 iso= 0.131 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5403 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2007 1.2496 -0.5028 + 1.6407 -1.3584 0.0487 + -0.0666 0.1588 -1.8892 +Paramagnetic contribution to J (Hz): + -0.0638 -1.1897 0.5183 + -1.5706 1.3031 -0.0493 + 0.0785 -0.1620 1.8135 +Fermi-contact contribution to J (Hz): + 0.0598 0.0000 0.0000 + 0.0000 0.0598 0.0000 + 0.0000 0.0000 0.0598 +Spin-dipolar contribution to J (Hz): + -0.0302 -0.0266 -0.0062 + 0.0312 0.0195 0.0201 + -0.0118 -0.0160 -0.0151 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1030 0.1202 -0.0691 + 0.1202 0.0650 0.0054 + -0.0691 0.0054 0.0381 + +Total spin-spin coupling tensor J (Hz): + 0.0634 0.1535 -0.0599 + 0.2216 0.0888 0.0248 + -0.0690 -0.0138 0.0070 + + Diagonalized JT*J matrix: + + J[8,14](DSO) -1.772 -2.341 1.065 iso= -1.016 + J[8,14](PSO) 1.692 2.290 -0.928 iso= 1.018 + J[8,14](FC) 0.060 0.060 0.060 iso= 0.060 + J[8,14](SD) -0.005 -0.009 -0.012 iso= -0.009 + J[8,14](SD/FC) 0.042 -0.105 0.063 iso= 0.000 + --------------- --------------- --------------- --------------- + J[8,14](Total) 0.017 -0.105 0.247 iso= 0.053 + + + +----------------------------------------------------------- + NUCLEUS A = H 8 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8578 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.4962 0.5571 -0.3222 + -1.4996 -0.2257 -0.0435 + 0.6786 0.1551 -0.1128 +Paramagnetic contribution to J (Hz): + -0.4089 -0.6063 0.3654 + 1.4581 0.1802 0.0384 + -0.6496 -0.1607 0.0636 +Fermi-contact contribution to J (Hz): + 0.0480 0.0000 0.0000 + 0.0000 0.0480 0.0000 + 0.0000 0.0000 0.0480 +Spin-dipolar contribution to J (Hz): + 0.0035 0.0108 -0.0062 + -0.0073 0.0058 -0.0009 + 0.0030 -0.0067 0.0007 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0152 -0.0231 0.0106 + -0.0231 -0.0033 -0.0034 + 0.0106 -0.0034 -0.0118 + +Total spin-spin coupling tensor J (Hz): + 0.1540 -0.0616 0.0475 + -0.0720 0.0049 -0.0094 + 0.0426 -0.0157 -0.0123 + + Diagonalized JT*J matrix: + + J[8,15](DSO) -0.240 -0.337 0.734 iso= 0.053 + J[8,15](PSO) 0.186 0.275 -0.625 iso= -0.055 + J[8,15](FC) 0.048 0.048 0.048 iso= 0.048 + J[8,15](SD) 0.002 0.006 0.002 iso= 0.003 + J[8,15](SD/FC) -0.013 -0.018 0.030 iso= -0.000 + --------------- --------------- --------------- --------------- + J[8,15](Total) -0.017 -0.026 0.190 iso= 0.049 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 10 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4550 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2453 -2.3407 0.1960 + 4.2433 -3.2741 0.0887 + -2.3963 0.9906 -1.7026 +Paramagnetic contribution to J (Hz): + -2.3923 2.8716 -0.5825 + -4.2405 2.1766 0.1451 + 2.2115 -0.8236 1.1781 +Fermi-contact contribution to J (Hz): + 10.5644 0.0000 0.0000 + 0.0000 10.5644 0.0000 + 0.0000 0.0000 10.5644 +Spin-dipolar contribution to J (Hz): + 0.1453 -0.4010 0.1039 + 0.4219 -0.0376 -0.1110 + -0.2080 0.0084 -0.1416 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3516 -0.0748 0.1038 + -0.0748 0.2281 -0.0156 + 0.1038 -0.0156 0.1234 + +Total spin-spin coupling tensor J (Hz): + 11.2111 0.0550 -0.1787 + 0.3499 9.6575 0.1071 + -0.2890 0.1597 10.0218 + + Diagonalized JT*J matrix: + + J[9,10](DSO) -3.666 -1.637 3.572 iso= -0.577 + J[9,10](PSO) 2.449 1.151 -2.638 iso= 0.321 + J[9,10](FC) 10.564 10.564 10.564 iso= 10.564 + J[9,10](SD) -0.021 -0.169 0.156 iso= -0.011 + J[9,10](SD/FC) 0.244 0.137 -0.381 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,10](Total) 9.570 10.046 11.274 iso= 10.297 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7621 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9538 -1.0446 0.2323 + -3.0159 -0.2366 -0.5461 + 0.7692 -0.6206 -2.5338 +Paramagnetic contribution to J (Hz): + 2.0006 0.8797 -0.1970 + 2.7899 0.1244 0.5625 + -0.7158 0.6326 2.3788 +Fermi-contact contribution to J (Hz): + -0.0701 0.0000 0.0000 + 0.0000 -0.0701 0.0000 + 0.0000 0.0000 -0.0701 +Spin-dipolar contribution to J (Hz): + 0.0174 -0.0511 0.0200 + 0.0755 -0.0022 -0.0080 + -0.0286 0.0106 0.0058 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1317 0.1811 -0.0071 + 0.1811 -0.1600 0.1430 + -0.0071 0.1430 0.2915 + +Total spin-spin coupling tensor J (Hz): + -0.1376 -0.0349 0.0481 + 0.0306 -0.3444 0.1513 + 0.0177 0.1656 0.0722 + + Diagonalized JT*J matrix: + + J[9,11](DSO) -2.667 -2.018 -0.039 iso= -1.575 + J[9,11](PSO) 2.538 2.044 -0.078 iso= 1.501 + J[9,11](FC) -0.070 -0.070 -0.070 iso= -0.070 + J[9,11](SD) 0.007 0.016 -0.003 iso= 0.007 + J[9,11](SD/FC) 0.301 -0.094 -0.207 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,11](Total) 0.109 -0.122 -0.397 iso= -0.137 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1593 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3565 -1.6343 0.1487 + -1.4405 -1.5942 -0.0838 + -1.7435 1.0458 -2.6299 +Paramagnetic contribution to J (Hz): + 0.4825 1.5006 -0.1761 + 1.3532 1.5481 0.0822 + 1.7027 -1.0276 2.5186 +Fermi-contact contribution to J (Hz): + -1.9861 0.0000 0.0000 + 0.0000 -1.9861 0.0000 + 0.0000 0.0000 -1.9861 +Spin-dipolar contribution to J (Hz): + 0.0263 0.0098 0.0054 + -0.0057 0.0496 0.0097 + -0.0093 -0.0078 -0.0221 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1265 0.6466 -0.2486 + 0.6466 -0.0953 -0.1140 + -0.2486 -0.1140 -0.0313 + +Total spin-spin coupling tensor J (Hz): + -1.7073 0.5227 -0.2706 + 0.5535 -2.0779 -0.1060 + -0.2987 -0.1035 -2.1508 + + Diagonalized JT*J matrix: + + J[9,12](DSO) -2.010 -2.263 -0.308 iso= -1.527 + J[9,12](PSO) 1.983 2.160 0.406 iso= 1.516 + J[9,12](FC) -1.986 -1.986 -1.986 iso= -1.986 + J[9,12](SD) 0.031 -0.009 0.032 iso= 0.018 + J[9,12](SD/FC) 0.752 -0.122 -0.630 iso= -0.000 + --------------- --------------- --------------- --------------- + J[9,12](Total) -1.230 -2.220 -2.486 iso= -1.979 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3906 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.2646 -0.8288 0.1855 + 0.1049 -1.0380 0.0494 + 2.0019 -1.0734 -0.4482 +Paramagnetic contribution to J (Hz): + 0.3508 0.7696 -0.0933 + -0.1389 0.9842 -0.0542 + -1.9047 1.0363 0.4022 +Fermi-contact contribution to J (Hz): + 0.2206 0.0000 0.0000 + 0.0000 0.2206 0.0000 + 0.0000 0.0000 0.2206 +Spin-dipolar contribution to J (Hz): + 0.0338 0.0347 0.0043 + 0.0316 0.0018 -0.0194 + -0.0148 -0.0069 0.0166 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0817 -0.0488 -0.0039 + -0.0488 0.0319 -0.0372 + -0.0039 -0.0372 0.0498 + +Total spin-spin coupling tensor J (Hz): + 0.2589 -0.0733 0.0926 + -0.0511 0.2005 -0.0615 + 0.0786 -0.0812 0.2411 + + Diagonalized JT*J matrix: + + J[9,13](DSO) -1.339 -1.260 0.849 iso= -0.584 + J[9,13](PSO) 1.266 1.203 -0.731 iso= 0.579 + J[9,13](FC) 0.221 0.221 0.221 iso= 0.221 + J[9,13](SD) -0.007 0.056 0.004 iso= 0.017 + J[9,13](SD/FC) 0.007 -0.049 0.042 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,13](Total) 0.147 0.170 0.384 iso= 0.234 + + + +----------------------------------------------------------- + NUCLEUS A = H 9 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6938 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6965 -1.1043 0.3548 + 1.0486 -1.5799 0.2591 + 0.1100 -0.1579 -1.2571 +Paramagnetic contribution to J (Hz): + -0.5694 1.0830 -0.3013 + -1.0697 1.5177 -0.2815 + -0.0776 0.1505 1.2042 +Fermi-contact contribution to J (Hz): + 0.0381 0.0000 0.0000 + 0.0000 0.0381 0.0000 + 0.0000 0.0000 0.0381 +Spin-dipolar contribution to J (Hz): + -0.0421 -0.0091 -0.0200 + -0.0206 -0.0300 -0.0218 + 0.0104 0.0063 0.0040 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0090 -0.0041 -0.0171 + -0.0041 -0.0018 0.0074 + -0.0171 0.0074 0.0109 + +Total spin-spin coupling tensor J (Hz): + 0.1139 -0.0344 0.0163 + -0.0458 -0.0558 -0.0368 + 0.0257 0.0064 0.0001 + + Diagonalized JT*J matrix: + + J[9,14](DSO) -1.334 -1.498 0.692 iso= -0.713 + J[9,14](PSO) 1.278 1.427 -0.553 iso= 0.718 + J[9,14](FC) 0.038 0.038 0.038 iso= 0.038 + J[9,14](SD) 0.001 -0.030 -0.040 iso= -0.023 + J[9,14](SD/FC) 0.009 0.006 -0.015 iso= 0.000 + --------------- --------------- --------------- --------------- + J[9,14](Total) -0.007 -0.057 0.122 iso= 0.019 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1210 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.7444 0.7164 -0.3537 + 0.4333 1.5007 -2.5508 + -0.2769 -1.9805 -3.8966 +Paramagnetic contribution to J (Hz): + 5.4011 -0.9261 0.4326 + -0.4811 -1.1391 2.3023 + 0.2854 1.7576 3.6928 +Fermi-contact contribution to J (Hz): + 12.2382 0.0000 0.0000 + 0.0000 12.2382 0.0000 + 0.0000 0.0000 12.2382 +Spin-dipolar contribution to J (Hz): + -0.0361 0.0323 0.0127 + 0.0437 -0.1054 0.0530 + 0.0014 0.0493 0.0226 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0943 0.6246 -0.2188 + 0.6246 -0.2517 0.1574 + -0.2188 0.1574 0.3461 + +Total spin-spin coupling tensor J (Hz): + 11.7646 0.4471 -0.1272 + 0.6205 12.2428 -0.0381 + -0.2089 -0.0162 12.4031 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -3.934 -4.665 0.459 iso= -2.713 + J[10,11](PSO) 3.948 4.379 -0.373 iso= 2.652 + J[10,11](FC) 12.238 12.238 12.238 iso= 12.238 + J[10,11](SD) -0.094 0.043 -0.068 iso= -0.040 + J[10,11](SD/FC) -0.756 0.367 0.389 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 11.403 12.362 12.645 iso= 12.137 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5682 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7961 -3.9445 0.9394 + -0.1757 2.8995 -1.1272 + -1.1018 3.7641 -2.6174 +Paramagnetic contribution to J (Hz): + 1.6769 3.4572 -0.9475 + -0.3142 -2.3175 1.2125 + 1.0197 -3.6913 2.2273 +Fermi-contact contribution to J (Hz): + 3.7997 0.0000 0.0000 + 0.0000 3.7997 0.0000 + 0.0000 0.0000 3.7997 +Spin-dipolar contribution to J (Hz): + 0.0952 -0.1488 -0.0937 + 0.0230 0.1222 -0.1228 + -0.0352 0.0366 0.0760 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.5712 0.4219 0.0901 + 0.4219 0.5681 0.1891 + 0.0901 0.1891 0.0031 + +Total spin-spin coupling tensor J (Hz): + 3.2046 -0.2142 -0.0117 + -0.0450 5.0721 0.1516 + -0.0271 0.2985 3.4888 + + Diagonalized JT*J matrix: + + J[10,12](DSO) -2.015 -2.868 3.369 iso= -0.505 + J[10,12](PSO) 1.841 2.474 -2.728 iso= 0.529 + J[10,12](FC) 3.800 3.800 3.800 iso= 3.800 + J[10,12](SD) 0.086 0.089 0.119 iso= 0.098 + J[10,12](SD/FC) -0.516 -0.037 0.553 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,12](Total) 3.196 3.458 5.112 iso= 3.922 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2104 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0990 -0.7997 0.1122 + 0.4108 -0.9807 -0.0092 + 0.8138 -3.4588 1.8483 +Paramagnetic contribution to J (Hz): + 2.0022 0.6995 0.1137 + -0.4945 0.8790 -0.2053 + -0.6012 3.2320 -1.6672 +Fermi-contact contribution to J (Hz): + -0.1985 0.0000 0.0000 + 0.0000 -0.1985 0.0000 + 0.0000 0.0000 -0.1985 +Spin-dipolar contribution to J (Hz): + -0.0262 -0.0050 0.0295 + 0.0289 0.0168 0.0050 + -0.0155 -0.0344 -0.0014 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0881 0.0966 -0.2141 + 0.0966 0.0397 -0.0385 + -0.2141 -0.0385 0.0484 + +Total spin-spin coupling tensor J (Hz): + -0.4095 -0.0086 0.0412 + 0.0419 -0.2436 -0.2480 + -0.0171 -0.2996 0.0297 + + Diagonalized JT*J matrix: + + J[10,13](DSO) 2.692 -1.925 -1.998 iso= -0.410 + J[10,13](PSO) -2.322 1.743 1.792 iso= 0.405 + J[10,13](FC) -0.198 -0.198 -0.198 iso= -0.198 + J[10,13](SD) 0.012 0.006 -0.028 iso= -0.004 + J[10,13](SD/FC) -0.013 0.012 0.002 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,13](Total) 0.170 -0.363 -0.431 iso= -0.208 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6377 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1487 -3.1704 2.1759 + 1.4304 0.0923 1.2295 + -0.3146 -0.9160 1.7596 +Paramagnetic contribution to J (Hz): + -1.8185 2.9400 -1.7456 + -1.6257 -0.3796 -1.3657 + 0.7154 0.7797 -1.8122 +Fermi-contact contribution to J (Hz): + -0.2663 0.0000 0.0000 + 0.0000 -0.2663 0.0000 + 0.0000 0.0000 -0.2663 +Spin-dipolar contribution to J (Hz): + 0.0689 0.0832 0.0155 + -0.0699 0.0283 -0.0771 + 0.0461 -0.0020 0.0265 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1812 -0.2207 0.2238 + -0.2207 -0.2663 -0.0187 + 0.2238 -0.0187 0.0851 + +Total spin-spin coupling tensor J (Hz): + 0.3142 -0.3680 0.6696 + -0.4859 -0.7916 -0.2321 + 0.6707 -0.1570 -0.2072 + + Diagonalized JT*J matrix: + + J[10,14](DSO) 1.285 1.658 1.058 iso= 1.334 + J[10,14](PSO) -1.599 -1.375 -1.036 iso= -1.337 + J[10,14](FC) -0.266 -0.266 -0.266 iso= -0.266 + J[10,14](SD) -0.008 0.075 0.057 iso= 0.041 + J[10,14](SD/FC) -0.047 0.141 -0.094 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) -0.636 0.231 -0.280 iso= -0.228 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8099 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0716 -0.7007 0.2460 + -0.7910 0.1815 -1.1998 + 0.1785 -1.0036 -1.1620 +Paramagnetic contribution to J (Hz): + 2.0659 0.6169 -0.1968 + 0.7162 -0.1404 1.1248 + -0.1377 0.9327 1.1380 +Fermi-contact contribution to J (Hz): + 0.1619 0.0000 0.0000 + 0.0000 0.1619 0.0000 + 0.0000 0.0000 0.1619 +Spin-dipolar contribution to J (Hz): + 0.0038 -0.0089 0.0029 + 0.0104 0.0123 0.0011 + -0.0068 0.0006 0.0030 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1214 0.0436 -0.0981 + 0.0436 0.0788 0.0227 + -0.0981 0.0227 0.0426 + +Total spin-spin coupling tensor J (Hz): + 0.0386 -0.0491 -0.0460 + -0.0207 0.2941 -0.0511 + -0.0641 -0.0476 0.1835 + + Diagonalized JT*J matrix: + + J[10,15](DSO) -2.057 -1.728 0.734 iso= -1.017 + J[10,15](PSO) 2.053 1.663 -0.653 iso= 1.021 + J[10,15](FC) 0.162 0.162 0.162 iso= 0.162 + J[10,15](SD) 0.003 0.006 0.011 iso= 0.006 + J[10,15](SD/FC) -0.149 0.089 0.060 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) 0.012 0.191 0.313 iso= 0.172 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4773 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3663 -1.8525 0.9019 + -0.4613 0.2748 -0.6390 + -0.7787 0.3935 -1.2027 +Paramagnetic contribution to J (Hz): + 0.4110 1.7555 -0.8642 + 0.3499 -0.2559 0.6019 + 0.8240 -0.4339 1.1355 +Fermi-contact contribution to J (Hz): + 0.0125 0.0000 0.0000 + 0.0000 0.0125 0.0000 + 0.0000 0.0000 0.0125 +Spin-dipolar contribution to J (Hz): + 0.0152 -0.0072 0.0035 + 0.0024 0.0090 0.0027 + 0.0008 -0.0056 0.0025 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0427 -0.0063 -0.0299 + -0.0063 0.0583 0.0225 + -0.0299 0.0225 -0.0156 + +Total spin-spin coupling tensor J (Hz): + 0.0296 -0.1106 0.0112 + -0.1153 0.0987 -0.0120 + 0.0162 -0.0235 -0.0678 + + Diagonalized JT*J matrix: + + J[10,16](DSO) -1.247 -1.209 1.161 iso= -0.431 + J[10,16](PSO) 1.181 1.138 -1.028 iso= 0.430 + J[10,16](FC) 0.012 0.012 0.012 iso= 0.012 + J[10,16](SD) 0.011 0.002 0.014 iso= 0.009 + J[10,16](SD/FC) -0.012 -0.013 0.024 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,16](Total) -0.054 -0.069 0.183 iso= 0.020 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8952 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3415 -0.8695 0.4685 + 0.7870 0.0667 0.5884 + 0.0598 -0.4501 0.7821 +Paramagnetic contribution to J (Hz): + -0.2804 0.8702 -0.4042 + -0.7952 -0.1247 -0.5909 + 0.0092 0.4548 -0.7859 +Fermi-contact contribution to J (Hz): + -0.0031 0.0000 0.0000 + 0.0000 -0.0031 0.0000 + 0.0000 0.0000 -0.0031 +Spin-dipolar contribution to J (Hz): + 0.0005 0.0070 0.0016 + -0.0063 -0.0012 -0.0039 + 0.0026 0.0022 0.0017 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0091 -0.0051 0.0316 + -0.0051 -0.0246 -0.0005 + 0.0316 -0.0005 0.0156 + +Total spin-spin coupling tensor J (Hz): + 0.0676 0.0026 0.0975 + -0.0196 -0.0869 -0.0070 + 0.1032 0.0064 0.0104 + + Diagonalized JT*J matrix: + + J[10,19](DSO) 0.393 0.093 0.705 iso= 0.397 + J[10,19](PSO) -0.437 -0.146 -0.608 iso= -0.397 + J[10,19](FC) -0.003 -0.003 -0.003 iso= -0.003 + J[10,19](SD) -0.001 -0.001 0.003 iso= 0.000 + J[10,19](SD/FC) -0.016 -0.020 0.037 iso= -0.000 + --------------- --------------- --------------- --------------- + J[10,19](Total) -0.064 -0.077 0.132 iso= -0.003 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7808 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.2965 5.6871 -4.5116 + 0.2283 -5.5026 -0.2374 + -7.3266 -9.0883 1.5672 +Paramagnetic contribution to J (Hz): + 1.2826 -4.6428 2.8616 + 0.4105 5.3627 -0.2571 + 5.5257 8.0070 -0.5508 +Fermi-contact contribution to J (Hz): + -13.3020 0.0000 0.0000 + 0.0000 -13.3020 0.0000 + 0.0000 0.0000 -13.3020 +Spin-dipolar contribution to J (Hz): + 0.0125 0.4140 -0.2808 + -0.0508 0.7597 0.5950 + -0.4951 -0.1695 0.4235 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.3652 -0.9475 2.2623 + -0.9475 -2.3311 -1.4109 + 2.2623 -1.4109 -0.0339 + +Total spin-spin coupling tensor J (Hz): + -10.9382 0.5109 0.3315 + -0.3595 -15.0134 -1.3105 + -0.0336 -2.6616 -11.8960 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -5.368 7.947 -7.810 iso= -1.744 + J[11,12](PSO) 4.137 -5.316 7.273 iso= 2.032 + J[11,12](FC) -13.302 -13.302 -13.302 iso= -13.302 + J[11,12](SD) -0.264 0.597 0.862 iso= 0.399 + J[11,12](SD/FC) 3.966 -0.964 -3.002 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) -10.832 -11.038 -15.978 iso= -12.616 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5307 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9399 0.8008 -0.7958 + 2.1138 1.3339 0.7614 + 3.5932 5.4450 -0.0447 +Paramagnetic contribution to J (Hz): + 1.7781 -0.4490 1.1116 + -1.7730 -1.2487 -0.2624 + -3.2064 -4.9374 0.1522 +Fermi-contact contribution to J (Hz): + 4.3970 0.0000 0.0000 + 0.0000 4.3970 0.0000 + 0.0000 0.0000 4.3970 +Spin-dipolar contribution to J (Hz): + 0.0751 0.0272 0.0321 + 0.1307 0.0495 -0.0252 + -0.0009 0.0795 0.1284 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2218 -0.0305 -0.0757 + -0.0305 0.3427 0.2035 + -0.0757 0.2035 -0.1210 + +Total spin-spin coupling tensor J (Hz): + 4.0885 0.3484 0.2722 + 0.4410 4.8744 0.6773 + 0.3103 0.7906 4.5119 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -2.392 -2.709 4.451 iso= -0.217 + J[11,13](PSO) 2.029 2.306 -3.653 iso= 0.227 + J[11,13](FC) 4.397 4.397 4.397 iso= 4.397 + J[11,13](SD) 0.003 0.105 0.145 iso= 0.084 + J[11,13](SD/FC) -0.117 -0.151 0.268 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) 3.920 3.948 5.607 iso= 4.492 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0956 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.4443 3.7349 -0.4995 + 3.8583 -0.1816 0.2631 + -0.5161 0.2266 -4.9788 +Paramagnetic contribution to J (Hz): + 2.5957 -3.2379 0.5884 + -3.3591 0.3303 -0.1350 + 0.6025 -0.1077 4.6797 +Fermi-contact contribution to J (Hz): + 13.8334 0.0000 0.0000 + 0.0000 13.8334 0.0000 + 0.0000 0.0000 13.8334 +Spin-dipolar contribution to J (Hz): + 0.0070 -0.0587 -0.0148 + -0.0615 0.0259 -0.0269 + -0.0169 -0.0326 0.0289 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2800 -0.1686 -0.6571 + -0.1686 0.3494 -0.3618 + -0.6571 -0.3618 -0.0695 + +Total spin-spin coupling tensor J (Hz): + 13.7118 0.2697 -0.5829 + 0.2691 14.3573 -0.2606 + -0.5877 -0.2755 13.4937 + + Diagonalized JT*J matrix: + + J[11,14](DSO) -4.318 -4.611 1.324 iso= -2.535 + J[11,14](PSO) 4.308 4.297 -0.999 iso= 2.535 + J[11,14](FC) 13.833 13.833 13.833 iso= 13.833 + J[11,14](SD) 0.001 0.057 0.003 iso= 0.021 + J[11,14](SD/FC) -0.818 0.315 0.503 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,14](Total) 13.006 13.891 14.665 iso= 13.854 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5455 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.5553 1.4829 -0.3949 + -3.4751 0.2996 -0.9391 + 1.9447 1.1499 1.9024 +Paramagnetic contribution to J (Hz): + -2.1430 -1.6816 0.7972 + 3.1951 -0.6146 0.7886 + -1.4821 -1.2726 -2.0069 +Fermi-contact contribution to J (Hz): + -0.2773 0.0000 0.0000 + 0.0000 -0.2773 0.0000 + 0.0000 0.0000 -0.2773 +Spin-dipolar contribution to J (Hz): + 0.0453 -0.0682 0.0457 + 0.0755 0.0239 0.0131 + -0.0078 -0.0560 0.0085 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3439 -0.2719 0.2908 + -0.2719 -0.3635 -0.0343 + 0.2908 -0.0343 0.0196 + +Total spin-spin coupling tensor J (Hz): + 0.5241 -0.5387 0.7387 + -0.4763 -0.9319 -0.1717 + 0.7455 -0.2130 -0.3537 + + Diagonalized JT*J matrix: + + J[11,15](DSO) 1.603 1.661 1.494 iso= 1.586 + J[11,15](PSO) -1.953 -1.453 -1.359 iso= -1.588 + J[11,15](FC) -0.277 -0.277 -0.277 iso= -0.277 + J[11,15](SD) -0.008 0.045 0.041 iso= 0.026 + J[11,15](SD/FC) -0.118 0.092 0.026 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,15](Total) -0.753 0.068 -0.076 iso= -0.254 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1667 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.3281 2.3807 -0.3539 + -1.0467 -1.7295 -0.0780 + -2.1204 -0.1797 -1.5833 +Paramagnetic contribution to J (Hz): + -1.8999 -2.3805 0.3950 + 1.0320 1.4837 0.0675 + 2.1494 0.1761 1.3494 +Fermi-contact contribution to J (Hz): + -0.2268 0.0000 0.0000 + 0.0000 -0.2268 0.0000 + 0.0000 0.0000 -0.2268 +Spin-dipolar contribution to J (Hz): + 0.0201 0.0156 -0.0099 + 0.0008 -0.0114 0.0062 + -0.0187 -0.0061 -0.0099 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0463 0.1190 -0.2349 + 0.1190 0.0185 -0.0150 + -0.2349 -0.0150 0.0278 + +Total spin-spin coupling tensor J (Hz): + 0.1752 0.1347 -0.2037 + 0.1052 -0.4655 -0.0193 + -0.2247 -0.0247 -0.4429 + + Diagonalized JT*J matrix: + + J[11,16](DSO) 2.756 -1.778 -1.963 iso= -0.328 + J[11,16](PSO) -2.432 1.532 1.833 iso= 0.311 + J[11,16](FC) -0.227 -0.227 -0.227 iso= -0.227 + J[11,16](SD) 0.027 -0.011 -0.017 iso= -0.000 + J[11,16](SD/FC) 0.133 0.009 -0.142 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,16](Total) 0.257 -0.474 -0.517 iso= -0.244 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3928 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.3627 0.8259 -0.1704 + 0.2434 -0.7027 0.1230 + 2.0701 1.2782 0.0582 +Paramagnetic contribution to J (Hz): + 0.3987 -0.7950 0.2945 + -0.2159 0.6248 -0.0906 + -1.9560 -1.2491 -0.0428 +Fermi-contact contribution to J (Hz): + 0.0713 0.0000 0.0000 + 0.0000 0.0713 0.0000 + 0.0000 0.0000 0.0713 +Spin-dipolar contribution to J (Hz): + 0.0032 -0.0023 0.0073 + -0.0013 -0.0002 0.0020 + -0.0016 -0.0053 -0.0008 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0282 0.0301 0.0095 + 0.0301 0.0135 0.0458 + 0.0095 0.0458 0.0146 + +Total spin-spin coupling tensor J (Hz): + 0.0823 0.0587 0.1408 + 0.0563 0.0068 0.0802 + 0.1220 0.0696 0.1006 + + Diagonalized JT*J matrix: + + J[11,17](DSO) -1.078 -1.135 1.206 iso= -0.336 + J[11,17](PSO) 1.002 1.041 -1.063 iso= 0.327 + J[11,17](FC) 0.071 0.071 0.071 iso= 0.071 + J[11,17](SD) 0.002 -0.001 0.002 iso= 0.001 + J[11,17](SD/FC) -0.022 -0.020 0.042 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,17](Total) -0.024 -0.044 0.258 iso= 0.063 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8584 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5145 0.9050 0.3633 + -1.0821 -1.4387 -0.4256 + 0.8848 0.5319 -0.8985 +Paramagnetic contribution to J (Hz): + -0.4095 -0.9286 -0.2705 + 1.0839 1.3601 0.4298 + -0.8106 -0.5370 0.8831 +Fermi-contact contribution to J (Hz): + -0.0250 0.0000 0.0000 + 0.0000 -0.0250 0.0000 + 0.0000 0.0000 -0.0250 +Spin-dipolar contribution to J (Hz): + 0.0043 0.0015 0.0084 + -0.0011 0.0047 0.0027 + -0.0053 -0.0017 0.0075 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0041 -0.0352 -0.0454 + -0.0352 -0.0109 0.0025 + -0.0454 0.0025 0.0150 + +Total spin-spin coupling tensor J (Hz): + 0.0802 -0.0574 0.0557 + -0.0344 -0.1098 0.0094 + 0.0236 -0.0043 -0.0180 + + Diagonalized JT*J matrix: + + J[11,18](DSO) -1.102 0.444 -1.164 iso= -0.608 + J[11,18](PSO) 1.045 -0.333 1.121 iso= 0.611 + J[11,18](FC) -0.025 -0.025 -0.025 iso= -0.025 + J[11,18](SD) 0.006 0.006 0.005 iso= 0.005 + J[11,18](SD/FC) 0.051 -0.050 -0.001 iso= 0.000 + --------------- --------------- --------------- --------------- + J[11,18](Total) -0.025 0.042 -0.064 iso= -0.016 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0860 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.6318 -0.0452 -1.0041 + -0.0199 -3.9333 2.1816 + -0.9257 2.2274 1.8447 +Paramagnetic contribution to J (Hz): + 5.2728 0.0997 1.0940 + 0.0712 3.7046 -1.8924 + 1.0189 -1.9451 -1.2712 +Fermi-contact contribution to J (Hz): + 14.1904 0.0000 0.0000 + 0.0000 14.1904 0.0000 + 0.0000 0.0000 14.1904 +Spin-dipolar contribution to J (Hz): + 0.0527 -0.0272 -0.0197 + -0.0354 0.0442 -0.0230 + -0.0215 -0.0301 -0.0287 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1543 -0.2442 -0.7430 + -0.2442 0.2087 -0.2223 + -0.7430 -0.2223 -0.0545 + +Total spin-spin coupling tensor J (Hz): + 13.7297 -0.2169 -0.6729 + -0.2282 14.2146 0.0439 + -0.6713 0.0299 14.6807 + + Diagonalized JT*J matrix: + + J[12,13](DSO) -4.498 -4.683 1.460 iso= -2.573 + J[12,13](PSO) 4.461 4.361 -1.115 iso= 2.569 + J[12,13](FC) 14.190 14.190 14.190 iso= 14.190 + J[12,13](SD) 0.005 0.058 0.005 iso= 0.023 + J[12,13](SD/FC) -0.815 0.305 0.510 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) 13.344 14.230 15.051 iso= 14.208 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5265 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9951 2.0700 3.4186 + 0.7714 1.4266 5.5525 + -0.8189 0.7493 -0.1593 +Paramagnetic contribution to J (Hz): + 1.8039 -1.7484 -3.0522 + -0.4066 -1.3196 -5.0330 + 1.1344 -0.2465 0.2749 +Fermi-contact contribution to J (Hz): + 3.6330 0.0000 0.0000 + 0.0000 3.6330 0.0000 + 0.0000 0.0000 3.6330 +Spin-dipolar contribution to J (Hz): + 0.0718 0.1174 -0.0037 + 0.0366 0.0537 0.0808 + 0.0358 -0.0137 0.1263 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2381 0.0171 -0.0761 + 0.0171 0.4012 0.2629 + -0.0761 0.2629 -0.1631 + +Total spin-spin coupling tensor J (Hz): + 3.2755 0.4560 0.2867 + 0.4186 4.1949 0.8633 + 0.2752 0.7520 3.7117 + + Diagonalized JT*J matrix: + + J[12,14](DSO) -2.447 -2.730 4.449 iso= -0.243 + J[12,14](PSO) 2.084 2.324 -3.649 iso= 0.253 + J[12,14](FC) 3.633 3.633 3.633 iso= 3.633 + J[12,14](SD) 0.008 0.095 0.148 iso= 0.084 + J[12,14](SD/FC) -0.200 -0.175 0.375 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 3.079 3.147 4.956 iso= 3.727 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0501 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.8233 0.4555 0.7227 + -0.8892 -0.6716 -3.8452 + -0.0071 -0.0106 2.0436 +Paramagnetic contribution to J (Hz): + 1.7109 -0.5709 -0.4661 + 0.7513 0.5266 3.5899 + 0.2584 -0.2206 -1.8401 +Fermi-contact contribution to J (Hz): + -0.2701 0.0000 0.0000 + 0.0000 -0.2701 0.0000 + 0.0000 0.0000 -0.2701 +Spin-dipolar contribution to J (Hz): + -0.0162 -0.0026 0.0006 + 0.0018 0.0018 -0.0251 + 0.0020 -0.0144 0.0284 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1858 0.0741 -0.1591 + 0.0741 0.0249 -0.1153 + -0.1591 -0.1153 0.1609 + +Total spin-spin coupling tensor J (Hz): + -0.5845 -0.0439 0.0981 + -0.0620 -0.3883 -0.3958 + 0.0942 -0.3609 0.1227 + + Diagonalized JT*J matrix: + + J[12,15](DSO) 3.045 -1.635 -1.861 iso= -0.150 + J[12,15](PSO) -2.666 1.365 1.698 iso= 0.132 + J[12,15](FC) -0.270 -0.270 -0.270 iso= -0.270 + J[12,15](SD) 0.038 -0.009 -0.015 iso= 0.005 + J[12,15](SD/FC) 0.184 -0.036 -0.148 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,15](Total) 0.332 -0.585 -0.597 iso= -0.283 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5555 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.5231 0.3788 3.9885 + -0.5562 1.4290 -1.7087 + -1.4325 0.2834 0.7473 +Paramagnetic contribution to J (Hz): + -2.1215 -0.5721 -3.4898 + 0.3637 -1.7356 1.5601 + 1.8321 -0.4029 -0.8531 +Fermi-contact contribution to J (Hz): + -0.2814 0.0000 0.0000 + 0.0000 -0.2814 0.0000 + 0.0000 0.0000 -0.2814 +Spin-dipolar contribution to J (Hz): + 0.0469 -0.0348 -0.0649 + 0.0031 -0.0080 0.0320 + 0.0772 -0.0301 0.0403 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3546 -0.0804 0.4177 + -0.0804 -0.1571 -0.1874 + 0.4177 -0.1874 -0.1975 + +Total spin-spin coupling tensor J (Hz): + 0.5218 -0.3084 0.8514 + -0.2698 -0.7530 -0.3040 + 0.8945 -0.3369 -0.5445 + + Diagonalized JT*J matrix: + + J[12,16](DSO) 1.547 1.596 1.557 iso= 1.566 + J[12,16](PSO) -1.893 -1.411 -1.406 iso= -1.570 + J[12,16](FC) -0.281 -0.281 -0.281 iso= -0.281 + J[12,16](SD) -0.008 0.043 0.044 iso= 0.026 + J[12,16](SD/FC) -0.136 0.080 0.056 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,16](Total) -0.771 0.026 -0.031 iso= -0.259 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7563 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1213 0.2465 0.5949 + 0.1018 -1.7394 0.1051 + 0.7029 0.4026 0.9044 +Paramagnetic contribution to J (Hz): + 2.0969 -0.2342 -0.4887 + -0.0946 1.6628 -0.0975 + -0.6055 -0.3952 -0.8091 +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): + 0.0103 0.0047 -0.0021 + 0.0049 0.0076 0.0076 + -0.0047 0.0035 0.0214 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1464 0.0521 -0.0748 + 0.0521 0.0599 0.0244 + -0.0748 0.0244 0.0865 + +Total spin-spin coupling tensor J (Hz): + -0.1194 0.0692 0.0293 + 0.0642 0.0319 0.0396 + 0.0179 0.0353 0.2441 + + Diagonalized JT*J matrix: + + J[12,17](DSO) -1.753 -2.161 0.958 iso= -0.985 + J[12,17](PSO) 1.679 2.129 -0.857 iso= 0.984 + J[12,17](FC) 0.041 0.041 0.041 iso= 0.041 + J[12,17](SD) 0.010 0.007 0.023 iso= 0.013 + J[12,17](SD/FC) 0.071 -0.159 0.088 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,17](Total) 0.048 -0.144 0.253 iso= 0.052 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8825 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7615 0.1582 1.7011 + -0.6999 -1.2992 -1.1171 + 0.3081 0.1275 -0.0307 +Paramagnetic contribution to J (Hz): + 0.8019 -0.1795 -1.6101 + 0.6809 1.2429 1.0912 + -0.1913 -0.1624 0.0701 +Fermi-contact contribution to J (Hz): + -0.0871 0.0000 0.0000 + 0.0000 -0.0871 0.0000 + 0.0000 0.0000 -0.0871 +Spin-dipolar contribution to J (Hz): + 0.0094 0.0039 -0.0022 + 0.0028 0.0054 -0.0047 + 0.0070 0.0042 0.0042 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0115 0.0049 -0.0220 + 0.0049 0.0392 -0.0483 + -0.0220 -0.0483 -0.0277 + +Total spin-spin coupling tensor J (Hz): + -0.0488 -0.0125 0.0669 + -0.0113 -0.0987 -0.0789 + 0.1019 -0.0791 -0.0712 + + Diagonalized JT*J matrix: + + J[12,18](DSO) 0.610 -1.210 -1.491 iso= -0.697 + J[12,18](PSO) -0.503 1.196 1.421 iso= 0.705 + J[12,18](FC) -0.087 -0.087 -0.087 iso= -0.087 + J[12,18](SD) 0.006 0.011 0.002 iso= 0.006 + J[12,18](SD/FC) 0.016 0.011 -0.027 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,18](Total) 0.042 -0.078 -0.182 iso= -0.073 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6864 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.9074 0.3647 0.9896 + 0.8286 0.0023 1.5154 + -0.0696 0.2941 0.1987 +Paramagnetic contribution to J (Hz): + 0.9255 -0.3094 -0.9226 + -0.7686 -0.0247 -1.4651 + 0.1561 -0.2343 -0.2013 +Fermi-contact contribution to J (Hz): + -0.0010 0.0000 0.0000 + 0.0000 -0.0010 0.0000 + 0.0000 0.0000 -0.0010 +Spin-dipolar contribution to J (Hz): + 0.0001 -0.0032 -0.0028 + -0.0004 0.0076 0.0006 + 0.0117 0.0056 -0.0032 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0645 0.0009 -0.0025 + 0.0009 0.0354 0.0356 + -0.0025 0.0356 0.0291 + +Total spin-spin coupling tensor J (Hz): + -0.0473 0.0530 0.0618 + 0.0605 0.0195 0.0865 + 0.0956 0.1010 0.0222 + + Diagonalized JT*J matrix: + + J[12,19](DSO) -0.963 -0.719 0.976 iso= -0.235 + J[12,19](PSO) 0.905 0.651 -0.856 iso= 0.233 + J[12,19](FC) -0.001 -0.001 -0.001 iso= -0.001 + J[12,19](SD) 0.004 -0.005 0.005 iso= 0.002 + J[12,19](SD/FC) -0.011 -0.006 0.017 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,19](Total) -0.066 -0.081 0.141 iso= -0.002 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7750 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5484 0.3397 -7.1370 + 5.7187 -5.0059 -9.3594 + -4.7350 -0.3668 1.9962 +Paramagnetic contribution to J (Hz): + 1.4436 0.3293 5.3630 + -4.6816 4.9224 8.2008 + 3.1076 -0.1697 -0.8779 +Fermi-contact contribution to J (Hz): + -13.2342 0.0000 0.0000 + 0.0000 -13.2342 0.0000 + 0.0000 0.0000 -13.2342 +Spin-dipolar contribution to J (Hz): + 0.0108 -0.0447 -0.5092 + 0.4135 0.7954 -0.1952 + -0.2877 0.5787 0.4876 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.5830 -1.0200 2.2454 + -1.0200 -2.3273 -1.3472 + 2.2454 -1.3472 -0.2555 + +Total spin-spin coupling tensor J (Hz): + -10.7452 -0.3957 -0.0379 + 0.4306 -14.8496 -2.7011 + 0.3303 -1.3049 -11.8839 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -5.834 8.753 -7.477 iso= -1.519 + J[13,14](PSO) 4.489 -5.961 6.960 iso= 1.829 + J[13,14](FC) -13.234 -13.234 -13.234 iso= -13.234 + J[13,14](SD) -0.275 0.682 0.887 iso= 0.431 + J[13,14](SD/FC) 4.184 -1.192 -2.991 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) -10.670 -10.953 -15.855 iso= -12.493 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5460 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.0137 0.0785 -1.1476 + -4.2554 3.2155 4.0416 + 0.2705 -0.6023 -2.2116 +Paramagnetic contribution to J (Hz): + 1.8416 -0.5411 1.0435 + 3.7589 -2.6451 -3.8826 + -0.3149 0.7553 1.8267 +Fermi-contact contribution to J (Hz): + 3.5412 0.0000 0.0000 + 0.0000 3.5412 0.0000 + 0.0000 0.0000 3.5412 +Spin-dipolar contribution to J (Hz): + 0.0750 -0.0414 -0.0078 + -0.0733 0.1240 0.0233 + -0.0918 -0.0812 0.0454 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2326 0.1238 -0.0191 + 0.1238 0.2224 0.3035 + -0.0191 0.3035 0.0102 + +Total spin-spin coupling tensor J (Hz): + 3.2115 -0.3802 -0.1310 + -0.4460 4.4580 0.4858 + -0.1554 0.3753 3.2119 + + Diagonalized JT*J matrix: + + J[13,15](DSO) -2.550 -2.862 4.403 iso= -0.337 + J[13,15](PSO) 2.199 2.455 -3.631 iso= 0.341 + J[13,15](FC) 3.541 3.541 3.541 iso= 3.541 + J[13,15](SD) 0.018 0.091 0.136 iso= 0.081 + J[13,15](SD/FC) -0.140 -0.130 0.270 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,15](Total) 3.068 3.095 4.719 iso= 3.627 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0950 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2648 -1.9569 -3.4598 + -1.9395 -3.2061 2.2644 + -3.4315 2.2573 -2.1762 +Paramagnetic contribution to J (Hz): + 2.4335 1.5914 3.1170 + 1.5806 3.1672 -2.0269 + 3.0874 -2.0127 2.0271 +Fermi-contact contribution to J (Hz): + 13.9365 0.0000 0.0000 + 0.0000 13.9365 0.0000 + 0.0000 0.0000 13.9365 +Spin-dipolar contribution to J (Hz): + 0.0042 0.0439 0.0417 + 0.0530 -0.0007 -0.0081 + 0.0365 -0.0084 0.0506 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2871 0.6313 -0.2856 + 0.6313 -0.2576 0.0983 + -0.2856 0.0983 0.5446 + +Total spin-spin coupling tensor J (Hz): + 13.8224 0.3097 -0.5868 + 0.3254 13.6392 0.3277 + -0.5933 0.3345 14.3826 + + Diagonalized JT*J matrix: + + J[13,16](DSO) -4.306 -4.738 1.396 iso= -2.549 + J[13,16](PSO) 4.285 4.426 -1.083 iso= 2.543 + J[13,16](FC) 13.936 13.936 13.936 iso= 13.936 + J[13,16](SD) -0.000 0.056 -0.002 iso= 0.018 + J[13,16](SD/FC) -0.829 0.308 0.521 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,16](Total) 13.086 13.990 14.768 iso= 13.948 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5795 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.2147 -0.5965 -1.3569 + -0.2766 1.6525 0.3337 + 4.0366 -1.8390 0.7777 +Paramagnetic contribution to J (Hz): + -1.8815 0.3668 1.7423 + 0.0284 -1.9157 -0.4802 + -3.5538 1.6554 -0.8516 +Fermi-contact contribution to J (Hz): + -0.3138 0.0000 0.0000 + 0.0000 -0.3138 0.0000 + 0.0000 0.0000 -0.3138 +Spin-dipolar contribution to J (Hz): + 0.0423 -0.0078 0.0797 + -0.0287 -0.0054 -0.0342 + -0.0623 0.0232 0.0382 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2757 -0.1305 0.4048 + -0.1305 -0.0947 -0.2206 + 0.4048 -0.2206 -0.1811 + +Total spin-spin coupling tensor J (Hz): + 0.3374 -0.3680 0.8699 + -0.4074 -0.6771 -0.4014 + 0.8253 -0.3811 -0.5306 + + Diagonalized JT*J matrix: + + J[13,17](DSO) 1.420 3.056 0.168 iso= 1.548 + J[13,17](PSO) -1.761 -2.453 -0.434 iso= -1.550 + J[13,17](FC) -0.314 -0.314 -0.314 iso= -0.314 + J[13,17](SD) -0.007 0.052 0.030 iso= 0.025 + J[13,17](SD/FC) -0.120 0.499 -0.379 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,17](Total) -0.782 0.841 -0.929 iso= -0.290 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7929 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.2096 -1.4561 -1.1117 + -2.4755 -1.2118 0.4166 + 0.9756 -0.5805 -2.7867 +Paramagnetic contribution to J (Hz): + -0.0193 1.2747 1.1938 + 2.3011 1.1530 -0.4713 + -0.9158 0.5381 2.6329 +Fermi-contact contribution to J (Hz): + -0.3097 0.0000 0.0000 + 0.0000 -0.3097 0.0000 + 0.0000 0.0000 -0.3097 +Spin-dipolar contribution to J (Hz): + -0.0153 0.0265 -0.0104 + -0.0019 0.0062 -0.0152 + -0.0034 0.0027 -0.0003 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2121 0.1649 -0.0132 + 0.1649 0.1821 -0.0590 + -0.0132 -0.0590 0.0300 + +Total spin-spin coupling tensor J (Hz): + -0.3467 0.0101 0.0585 + -0.0114 -0.1801 -0.1289 + 0.0432 -0.0986 -0.4338 + + Diagonalized JT*J matrix: + + J[13,18](DSO) -1.073 -0.689 -2.027 iso= -1.263 + J[13,18](PSO) 1.063 0.824 1.880 iso= 1.256 + J[13,18](FC) -0.310 -0.310 -0.310 iso= -0.310 + J[13,18](SD) 0.007 -0.014 -0.003 iso= -0.003 + J[13,18](SD/FC) 0.177 -0.144 -0.033 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,18](Total) -0.135 -0.333 -0.493 iso= -0.320 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1736 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 1.4939 -0.4130 -1.7687 + 2.9312 0.4041 -0.9274 + 0.0611 -0.1041 0.1030 +Paramagnetic contribution to J (Hz): + -1.2128 0.6166 1.7819 + -2.7030 -0.5164 0.9357 + -0.0349 0.1167 -0.3045 +Fermi-contact contribution to J (Hz): + 0.0021 0.0000 0.0000 + 0.0000 0.0021 0.0000 + 0.0000 0.0000 0.0021 +Spin-dipolar contribution to J (Hz): + 0.0228 0.0420 -0.0188 + 0.0096 0.0123 0.0202 + -0.0172 0.0104 -0.0035 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0695 0.0956 -0.1211 + 0.0956 0.0088 -0.0846 + -0.1211 -0.0846 -0.0783 + +Total spin-spin coupling tensor J (Hz): + 0.3755 0.3412 -0.1267 + 0.3334 -0.0891 -0.0560 + -0.1120 -0.0616 -0.2811 + + Diagonalized JT*J matrix: + + J[13,19](DSO) -0.404 -0.172 2.576 iso= 0.667 + J[13,19](PSO) 0.199 -0.004 -2.229 iso= -0.678 + J[13,19](FC) 0.002 0.002 0.002 iso= 0.002 + J[13,19](SD) -0.003 -0.009 0.044 iso= 0.011 + J[13,19](SD/FC) -0.060 -0.119 0.180 iso= -0.000 + --------------- --------------- --------------- --------------- + J[13,19](Total) -0.266 -0.302 0.573 iso= 0.002 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0923 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.6314 0.6189 -0.5523 + 0.5453 2.0185 -2.1673 + -0.5366 -1.9568 -4.0396 +Paramagnetic contribution to J (Hz): + 5.2795 -0.7435 0.5650 + -0.6809 -1.4857 1.8862 + 0.5531 1.6759 3.8154 +Fermi-contact contribution to J (Hz): + 14.9356 0.0000 0.0000 + 0.0000 14.9356 0.0000 + 0.0000 0.0000 14.9356 +Spin-dipolar contribution to J (Hz): + 0.0528 0.0352 0.0128 + 0.0364 -0.0355 0.0290 + 0.0116 0.0243 0.0419 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1633 0.7116 -0.2471 + 0.7116 -0.1789 0.0885 + -0.2471 0.0885 0.3420 + +Total spin-spin coupling tensor J (Hz): + 14.4733 0.6222 -0.2216 + 0.6123 15.2540 -0.1636 + -0.2190 -0.1681 15.0953 + + Diagonalized JT*J matrix: + + J[14,15](DSO) -4.343 -4.635 1.326 iso= -2.551 + J[14,15](PSO) 4.320 4.319 -1.031 iso= 2.536 + J[14,15](FC) 14.936 14.936 14.936 iso= 14.936 + J[14,15](SD) 0.005 0.053 0.001 iso= 0.020 + J[14,15](SD/FC) -0.798 0.330 0.468 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 14.120 15.003 15.700 iso= 14.941 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5217 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7392 -4.3756 0.4135 + -0.1475 3.3984 -0.8298 + -1.2863 3.8670 -2.0375 +Paramagnetic contribution to J (Hz): + 1.6015 3.8462 -0.4564 + -0.3470 -2.8356 0.9655 + 1.1810 -3.7400 1.6303 +Fermi-contact contribution to J (Hz): + 4.4180 0.0000 0.0000 + 0.0000 4.4180 0.0000 + 0.0000 0.0000 4.4180 +Spin-dipolar contribution to J (Hz): + 0.0974 -0.0781 -0.1040 + -0.0427 0.1443 -0.0828 + -0.0006 0.0180 0.0589 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2475 0.0649 -0.0311 + 0.0649 0.2721 0.2863 + -0.0311 0.2863 -0.0247 + +Total spin-spin coupling tensor J (Hz): + 4.1302 -0.5426 -0.1781 + -0.4723 5.3971 0.3392 + -0.1370 0.4313 4.0451 + + Diagonalized JT*J matrix: + + J[14,16](DSO) -2.352 -2.647 4.620 iso= -0.126 + J[14,16](PSO) 1.973 2.240 -3.817 iso= 0.132 + J[14,16](FC) 4.418 4.418 4.418 iso= 4.418 + J[14,16](SD) 0.021 0.116 0.164 iso= 0.100 + J[14,16](SD/FC) -0.136 -0.160 0.295 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,16](Total) 3.924 3.967 5.681 iso= 4.524 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2038 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.2978 -0.7921 -0.1207 + 0.0481 -0.6605 -0.3929 + 0.8499 -3.6409 1.7511 +Paramagnetic contribution to J (Hz): + 2.1674 0.6715 0.3328 + -0.1499 0.5383 0.1688 + -0.6455 3.4246 -1.5786 +Fermi-contact contribution to J (Hz): + -0.2507 0.0000 0.0000 + 0.0000 -0.2507 0.0000 + 0.0000 0.0000 -0.2507 +Spin-dipolar contribution to J (Hz): + 0.0048 0.0063 0.0004 + 0.0026 -0.0055 -0.0100 + 0.0034 -0.0289 0.0202 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1521 0.0715 -0.1780 + 0.0715 0.0375 -0.0740 + -0.1780 -0.0740 0.1147 + +Total spin-spin coupling tensor J (Hz): + -0.5284 -0.0427 0.0345 + -0.0277 -0.3409 -0.3080 + 0.0298 -0.3191 0.0566 + + Diagonalized JT*J matrix: + + J[14,17](DSO) 2.936 -1.811 -2.332 iso= -0.402 + J[14,17](PSO) -2.612 1.591 2.148 iso= 0.376 + J[14,17](FC) -0.251 -0.251 -0.251 iso= -0.251 + J[14,17](SD) 0.030 -0.015 0.004 iso= 0.007 + J[14,17](SD/FC) 0.128 -0.020 -0.108 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,17](Total) 0.231 -0.504 -0.539 iso= -0.271 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8809 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1312 -2.4106 1.2120 + -1.3414 -0.4563 -1.5376 + 0.3270 -1.4364 -1.7931 +Paramagnetic contribution to J (Hz): + 2.1512 2.2380 -1.0952 + 1.1562 0.4390 1.4112 + -0.2023 1.3223 1.7541 +Fermi-contact contribution to J (Hz): + -0.6109 0.0000 0.0000 + 0.0000 -0.6109 0.0000 + 0.0000 0.0000 -0.6109 +Spin-dipolar contribution to J (Hz): + 0.0028 0.0306 -0.0042 + -0.0068 0.0026 -0.0024 + -0.0288 0.0184 -0.0094 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0485 0.0351 -0.1901 + 0.0351 -0.0138 0.1733 + -0.1901 0.1733 0.0624 + +Total spin-spin coupling tensor J (Hz): + -0.6365 -0.1070 -0.0775 + -0.1570 -0.6394 0.0446 + -0.0942 0.0775 -0.5968 + + Diagonalized JT*J matrix: + + J[14,18](DSO) -1.671 0.632 -3.342 iso= -1.460 + J[14,18](PSO) 1.624 -0.452 3.173 iso= 1.448 + J[14,18](FC) -0.611 -0.611 -0.611 iso= -0.611 + J[14,18](SD) 0.007 -0.023 0.012 iso= -0.001 + J[14,18](SD/FC) 0.213 -0.208 -0.005 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,18](Total) -0.438 -0.663 -0.772 iso= -0.624 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3923 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1636 -1.7044 0.7999 + 2.2489 1.6929 1.9966 + 0.1190 -0.7342 3.7286 +Paramagnetic contribution to J (Hz): + -1.7053 1.9262 -0.2382 + -1.9750 -2.0493 -1.8279 + 0.4087 0.8659 -3.8386 +Fermi-contact contribution to J (Hz): + -0.0966 0.0000 0.0000 + 0.0000 -0.0966 0.0000 + 0.0000 0.0000 -0.0966 +Spin-dipolar contribution to J (Hz): + -0.0472 0.0937 0.0016 + -0.0738 -0.0574 -0.0036 + 0.0402 0.0901 -0.0009 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.1569 0.2646 0.5758 + 0.2646 -0.3586 0.2703 + 0.5758 0.2703 0.2016 + +Total spin-spin coupling tensor J (Hz): + 0.4714 0.5800 1.1392 + 0.4646 -0.8690 0.4354 + 1.1438 0.4922 -0.0059 + + Diagonalized JT*J matrix: + + J[14,19](DSO) 2.583 1.562 3.441 iso= 2.528 + J[14,19](PSO) -2.987 -1.970 -2.636 iso= -2.531 + J[14,19](FC) -0.097 -0.097 -0.097 iso= -0.097 + J[14,19](SD) -0.035 -0.080 0.009 iso= -0.035 + J[14,19](SD/FC) -0.390 -0.454 0.844 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,19](Total) -0.926 -1.038 1.561 iso= -0.134 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7450 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.0089 -1.3906 0.8784 + -0.9964 -0.7814 -0.3656 + -0.0252 -0.1791 -1.0084 +Paramagnetic contribution to J (Hz): + 0.1053 1.3433 -0.8388 + 0.9456 0.7474 0.3573 + 0.0680 0.1672 0.9567 +Fermi-contact contribution to J (Hz): + 0.0617 0.0000 0.0000 + 0.0000 0.0617 0.0000 + 0.0000 0.0000 0.0617 +Spin-dipolar contribution to J (Hz): + -0.0130 -0.0282 0.0078 + 0.0191 -0.0009 -0.0064 + -0.0169 -0.0272 0.0056 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0453 -0.0884 -0.0207 + -0.0884 0.0374 -0.0290 + -0.0207 -0.0290 0.0080 + +Total spin-spin coupling tensor J (Hz): + 0.0999 -0.1639 0.0266 + -0.1201 0.0642 -0.0437 + 0.0052 -0.0680 0.0236 + + Diagonalized JT*J matrix: + + J[14,20](DSO) -1.149 -1.458 0.809 iso= -0.600 + J[14,20](PSO) 1.087 1.457 -0.735 iso= 0.603 + J[14,20](FC) 0.062 0.062 0.062 iso= 0.062 + J[14,20](SD) 0.005 -0.017 0.003 iso= -0.003 + J[14,20](SD/FC) 0.014 -0.106 0.092 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,20](Total) 0.019 -0.062 0.230 iso= 0.063 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4728 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7813 -1.0041 0.7690 + 1.0512 -0.6122 0.4447 + -0.3682 -0.0626 -0.3209 +Paramagnetic contribution to J (Hz): + -0.6387 1.0278 -0.7388 + -1.0198 0.5599 -0.4375 + 0.4139 0.0791 0.2534 +Fermi-contact contribution to J (Hz): + 0.0168 0.0000 0.0000 + 0.0000 0.0168 0.0000 + 0.0000 0.0000 0.0168 +Spin-dipolar contribution to J (Hz): + -0.0337 0.0090 0.0041 + -0.0025 -0.0136 -0.0000 + -0.0258 0.0232 -0.0045 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0458 0.0104 0.0071 + 0.0104 -0.0254 0.0079 + 0.0071 0.0079 -0.0203 + +Total spin-spin coupling tensor J (Hz): + 0.1715 0.0431 0.0414 + 0.0393 -0.0744 0.0151 + 0.0271 0.0476 -0.0755 + + Diagonalized JT*J matrix: + + J[14,21](DSO) -0.261 -0.671 0.780 iso= -0.051 + J[14,21](PSO) 0.200 0.602 -0.627 iso= 0.058 + J[14,21](FC) 0.017 0.017 0.017 iso= 0.017 + J[14,21](SD) 0.004 -0.022 -0.034 iso= -0.017 + J[14,21](SD/FC) -0.016 -0.031 0.048 iso= 0.000 + --------------- --------------- --------------- --------------- + J[14,21](Total) -0.056 -0.106 0.184 iso= 0.007 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 16 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7769 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.1284 6.0937 -4.4507 + 0.4731 -5.0537 -0.5725 + -7.1275 -9.4267 1.0604 +Paramagnetic contribution to J (Hz): + 1.1330 -4.9534 2.8776 + 0.2907 5.0026 0.0522 + 5.3170 8.2751 -0.1308 +Fermi-contact contribution to J (Hz): + -13.3276 0.0000 0.0000 + 0.0000 -13.3276 0.0000 + 0.0000 0.0000 -13.3276 +Spin-dipolar contribution to J (Hz): + 0.0308 0.4389 -0.2735 + -0.0350 0.7713 0.6052 + -0.5232 -0.1611 0.4755 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 2.4173 -1.1316 2.2859 + -1.1316 -2.1822 -1.4755 + 2.2859 -1.4755 -0.2350 + +Total spin-spin coupling tensor J (Hz): + -10.8748 0.4477 0.4394 + -0.4028 -14.7895 -1.3906 + -0.0479 -2.7882 -12.1575 + + Diagonalized JT*J matrix: + + J[15,16](DSO) -5.737 8.462 -7.847 iso= -1.707 + J[15,16](PSO) 4.381 -5.696 7.320 iso= 2.002 + J[15,16](FC) -13.328 -13.328 -13.328 iso= -13.328 + J[15,16](SD) -0.281 0.669 0.890 iso= 0.426 + J[15,16](SD/FC) 4.200 -1.224 -2.976 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,16](Total) -10.765 -11.117 -15.941 iso= -12.607 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5040 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.7351 0.5838 -0.6762 + 1.3908 0.7732 0.6662 + 3.6587 5.7714 0.2615 +Paramagnetic contribution to J (Hz): + 1.5436 -0.2238 1.0357 + -1.0718 -0.7418 -0.1920 + -3.2384 -5.2453 -0.0933 +Fermi-contact contribution to J (Hz): + 3.6369 0.0000 0.0000 + 0.0000 3.6369 0.0000 + 0.0000 0.0000 3.6369 +Spin-dipolar contribution to J (Hz): + 0.0676 0.0201 0.0339 + 0.1358 0.0406 -0.0153 + -0.0089 0.0623 0.1422 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2662 0.0207 -0.0465 + 0.0207 0.3339 0.2704 + -0.0465 0.2704 -0.0677 + +Total spin-spin coupling tensor J (Hz): + 3.2469 0.4009 0.3468 + 0.4756 4.0427 0.7292 + 0.3649 0.8589 3.8797 + + Diagonalized JT*J matrix: + + J[15,17](DSO) -2.062 -2.867 4.229 iso= -0.233 + J[15,17](PSO) 1.653 2.467 -3.411 iso= 0.236 + J[15,17](FC) 3.637 3.637 3.637 iso= 3.637 + J[15,17](SD) 0.007 0.099 0.144 iso= 0.083 + J[15,17](SD/FC) -0.182 -0.165 0.347 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,17](Total) 3.053 3.170 4.946 iso= 3.723 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4402 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.5408 4.0934 0.5779 + -2.2373 -2.6095 -0.7937 + 2.0305 2.1992 -0.8038 +Paramagnetic contribution to J (Hz): + -2.9076 -3.8278 -0.0700 + 2.4305 2.1998 0.8641 + -1.5156 -2.0550 0.5694 +Fermi-contact contribution to J (Hz): + 4.3052 0.0000 0.0000 + 0.0000 4.3052 0.0000 + 0.0000 0.0000 4.3052 +Spin-dipolar contribution to J (Hz): + 0.1315 0.0574 0.0773 + -0.0110 0.1567 0.0466 + 0.1083 -0.0952 0.0376 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4573 0.0414 -0.0489 + 0.0414 -0.2466 -0.0088 + -0.0489 -0.0088 -0.2106 + +Total spin-spin coupling tensor J (Hz): + 5.5272 0.3644 0.5363 + 0.2236 3.8056 0.1081 + 0.5742 0.0402 3.8978 + + Diagonalized JT*J matrix: + + J[15,18](DSO) -1.098 -2.852 4.077 iso= 0.042 + J[15,18](PSO) 0.654 2.393 -3.185 iso= -0.046 + J[15,18](FC) 4.305 4.305 4.305 iso= 4.305 + J[15,18](SD) -0.010 0.157 0.180 iso= 0.109 + J[15,18](SD/FC) -0.131 -0.238 0.369 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,18](Total) 3.720 3.765 5.746 iso= 4.410 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9656 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.7063 0.9325 -0.3934 + 2.1678 0.9063 -0.0486 + -0.0449 0.3741 -2.7888 +Paramagnetic contribution to J (Hz): + 2.6720 -0.7519 0.3950 + -2.0023 -0.7539 0.0818 + 0.0517 -0.3178 2.6593 +Fermi-contact contribution to J (Hz): + -0.4878 0.0000 0.0000 + 0.0000 -0.4878 0.0000 + 0.0000 0.0000 -0.4878 +Spin-dipolar contribution to J (Hz): + 0.0104 -0.0288 -0.0249 + 0.0126 -0.0079 -0.0307 + 0.0136 0.0105 0.0050 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0574 -0.1441 -0.0967 + -0.1441 -0.1533 -0.0694 + -0.0967 -0.0694 0.2106 + +Total spin-spin coupling tensor J (Hz): + -0.5692 0.0077 -0.1200 + 0.0341 -0.4966 -0.0668 + -0.0763 -0.0026 -0.4018 + + Diagonalized JT*J matrix: + + J[15,19](DSO) -1.981 0.382 -2.990 iso= -1.530 + J[15,19](PSO) 1.911 -0.263 2.929 iso= 1.526 + J[15,19](FC) -0.488 -0.488 -0.488 iso= -0.488 + J[15,19](SD) 0.012 -0.010 0.006 iso= 0.002 + J[15,19](SD/FC) 0.199 -0.128 -0.072 iso= -0.000 + --------------- --------------- --------------- --------------- + J[15,19](Total) -0.346 -0.507 -0.615 iso= -0.489 + + + +----------------------------------------------------------- + NUCLEUS A = H 15 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5585 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.6033 1.9932 -0.1319 + -0.4658 -1.3218 -0.0767 + -0.0058 0.1034 -1.2301 +Paramagnetic contribution to J (Hz): + -0.4660 -1.9474 0.1378 + 0.5468 1.2642 0.0782 + 0.0267 -0.1071 1.1557 +Fermi-contact contribution to J (Hz): + 0.0039 0.0000 0.0000 + 0.0000 0.0039 0.0000 + 0.0000 0.0000 0.0039 +Spin-dipolar contribution to J (Hz): + -0.0212 0.0240 -0.0016 + -0.0380 -0.0091 0.0027 + 0.0060 -0.0132 -0.0110 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0282 0.0579 -0.0103 + 0.0579 0.0056 -0.0162 + -0.0103 -0.0162 0.0226 + +Total spin-spin coupling tensor J (Hz): + 0.0918 0.1278 -0.0060 + 0.1008 -0.0573 -0.0121 + 0.0166 -0.0331 -0.0588 + + Diagonalized JT*J matrix: + + J[15,20](DSO) -1.233 -0.960 0.245 iso= -0.650 + J[15,20](PSO) 1.171 0.941 -0.158 iso= 0.651 + J[15,20](FC) 0.004 0.004 0.004 iso= 0.004 + J[15,20](SD) -0.008 -0.012 -0.021 iso= -0.014 + J[15,20](SD/FC) 0.016 -0.065 0.049 iso= 0.000 + --------------- --------------- --------------- --------------- + J[15,20](Total) -0.050 -0.093 0.119 iso= -0.008 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 17 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0882 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.5012 -0.2931 -0.9826 + -0.3180 -4.2979 1.3331 + -1.0856 2.1511 2.0532 +Paramagnetic contribution to J (Hz): + 5.1506 0.3246 1.0530 + 0.3170 4.0428 -1.0799 + 1.1586 -1.9093 -1.4557 +Fermi-contact contribution to J (Hz): + 13.8483 0.0000 0.0000 + 0.0000 13.8483 0.0000 + 0.0000 0.0000 13.8483 +Spin-dipolar contribution to J (Hz): + 0.0488 -0.0007 -0.0296 + -0.0115 0.0477 -0.0153 + -0.0221 -0.0368 -0.0325 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0983 -0.2147 -0.7686 + -0.2147 0.2353 -0.1856 + -0.7686 -0.1856 -0.1360 + +Total spin-spin coupling tensor J (Hz): + 13.4482 -0.1839 -0.7279 + -0.2272 13.8762 0.0523 + -0.7178 0.0194 14.2772 + + Diagonalized JT*J matrix: + + J[16,17](DSO) -4.361 -4.737 1.352 iso= -2.582 + J[16,17](PSO) 4.340 4.416 -1.018 iso= 2.579 + J[16,17](FC) 13.848 13.848 13.848 iso= 13.848 + J[16,17](SD) 0.002 0.055 0.007 iso= 0.021 + J[16,17](SD/FC) -0.829 0.301 0.529 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,17](Total) 13.000 13.884 14.718 iso= 13.867 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5195 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.5803 0.7596 4.7044 + -0.9150 -2.1222 -3.5565 + -0.1848 0.6908 2.9911 +Paramagnetic contribution to J (Hz): + 1.4778 -0.8089 -4.1240 + 0.8157 1.7289 3.4338 + 0.7154 -0.7712 -2.4873 +Fermi-contact contribution to J (Hz): + 2.9867 0.0000 0.0000 + 0.0000 2.9867 0.0000 + 0.0000 0.0000 2.9867 +Spin-dipolar contribution to J (Hz): + 0.0825 -0.1169 0.0724 + 0.0047 0.0231 -0.0001 + 0.0205 0.0865 0.1229 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2507 -0.0405 -0.0264 + -0.0405 0.0169 -0.2936 + -0.0264 -0.2936 0.2348 + +Total spin-spin coupling tensor J (Hz): + 2.7161 -0.2067 0.6263 + -0.1351 2.6334 -0.4163 + 0.5247 -0.2874 3.8481 + + Diagonalized JT*J matrix: + + J[16,18](DSO) -2.241 -2.674 4.204 iso= -0.237 + J[16,18](PSO) 1.846 2.282 -3.408 iso= 0.240 + J[16,18](FC) 2.987 2.987 2.987 iso= 2.987 + J[16,18](SD) 0.019 0.075 0.134 iso= 0.076 + J[16,18](SD/FC) -0.142 -0.128 0.271 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,18](Total) 2.468 2.542 4.187 iso= 3.066 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3083 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5787 -0.0426 0.3624 + 0.2669 1.4585 3.6348 + -0.3999 0.5301 -0.6620 +Paramagnetic contribution to J (Hz): + 2.4307 0.1575 -0.2728 + -0.1215 -1.2625 -3.4237 + 0.5014 -0.3130 0.5662 +Fermi-contact contribution to J (Hz): + -0.2173 0.0000 0.0000 + 0.0000 -0.2173 0.0000 + 0.0000 0.0000 -0.2173 +Spin-dipolar contribution to J (Hz): + -0.0112 -0.0369 0.0069 + 0.0101 0.0086 0.0165 + 0.0209 -0.0189 -0.0116 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0209 -0.2006 -0.1450 + -0.2006 -0.0098 -0.0147 + -0.1450 -0.0147 0.0308 + +Total spin-spin coupling tensor J (Hz): + -0.3974 -0.1226 -0.0485 + -0.0451 -0.0224 0.2130 + -0.0227 0.1835 -0.2939 + + Diagonalized JT*J matrix: + + J[16,19](DSO) 2.140 -1.841 -2.081 iso= -0.594 + J[16,19](PSO) -1.965 1.665 2.035 iso= 0.578 + J[16,19](FC) -0.217 -0.217 -0.217 iso= -0.217 + J[16,19](SD) 0.006 -0.000 -0.020 iso= -0.005 + J[16,19](SD/FC) 0.126 0.001 -0.127 iso= 0.000 + --------------- --------------- --------------- --------------- + J[16,19](Total) 0.090 -0.393 -0.411 iso= -0.238 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6834 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.7465 1.2549 2.3741 + -1.0108 -0.5019 -0.2943 + 0.0168 0.1505 0.3206 +Paramagnetic contribution to J (Hz): + -0.5667 -1.1771 -2.2322 + 1.0736 0.3867 0.3232 + 0.1297 -0.1527 -0.4056 +Fermi-contact contribution to J (Hz): + 0.1274 0.0000 0.0000 + 0.0000 0.1274 0.0000 + 0.0000 0.0000 0.1274 +Spin-dipolar contribution to J (Hz): + 0.0319 0.0347 -0.0016 + -0.0040 -0.0022 0.0096 + -0.0228 0.0329 0.0135 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0258 -0.0385 0.0949 + -0.0385 -0.0387 0.0202 + 0.0949 0.0202 0.0642 + +Total spin-spin coupling tensor J (Hz): + 0.3134 0.0740 0.2351 + 0.0202 -0.0286 0.0587 + 0.2185 0.0509 0.1201 + + Diagonalized JT*J matrix: + + J[16,20](DSO) -0.686 -0.424 1.676 iso= 0.188 + J[16,20](PSO) 0.542 0.308 -1.436 iso= -0.195 + J[16,20](FC) 0.127 0.127 0.127 iso= 0.127 + J[16,20](SD) 0.015 0.005 0.023 iso= 0.014 + J[16,20](SD/FC) -0.014 -0.068 0.081 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,20](Total) -0.015 -0.052 0.472 iso= 0.135 + + + +----------------------------------------------------------- + NUCLEUS A = H 16 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3737 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.6100 1.2057 1.5021 + 0.8464 -0.0385 1.2285 + -0.3113 -0.1345 -1.1680 +Paramagnetic contribution to J (Hz): + 0.6626 -1.1068 -1.4470 + -0.7319 0.0329 -1.1951 + 0.3560 0.1322 1.0958 +Fermi-contact contribution to J (Hz): + 0.2566 0.0000 0.0000 + 0.0000 0.2566 0.0000 + 0.0000 0.0000 0.2566 +Spin-dipolar contribution to J (Hz): + 0.0431 -0.0366 -0.0015 + -0.0142 0.0075 0.0092 + 0.0255 0.0192 0.0009 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1024 0.0079 -0.0320 + 0.0079 0.0797 0.0172 + -0.0320 0.0172 0.0225 + +Total spin-spin coupling tensor J (Hz): + 0.2499 0.0703 0.0216 + 0.1082 0.3382 0.0599 + 0.0382 0.0342 0.2078 + + Diagonalized JT*J matrix: + + J[16,21](DSO) -1.503 -1.321 1.007 iso= -0.605 + J[16,21](PSO) 1.418 1.261 -0.888 iso= 0.597 + J[16,21](FC) 0.257 0.257 0.257 iso= 0.257 + J[16,21](SD) -0.006 0.052 0.005 iso= 0.017 + J[16,21](SD/FC) 0.026 -0.054 0.028 iso= -0.000 + --------------- --------------- --------------- --------------- + J[16,21](Total) 0.192 0.195 0.409 iso= 0.265 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 18 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7819 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.3841 -3.8668 -7.6155 + -6.9533 -1.2321 8.7419 + -0.9457 0.7770 -4.7398 +Paramagnetic contribution to J (Hz): + 0.1096 2.3004 6.2541 + 5.1551 1.5668 -7.7659 + 0.0527 -0.3386 4.7443 +Fermi-contact contribution to J (Hz): + -13.3961 0.0000 0.0000 + 0.0000 -13.3961 0.0000 + 0.0000 0.0000 -13.3961 +Spin-dipolar contribution to J (Hz): + 0.1342 -0.2987 -0.4535 + -0.5474 0.3275 0.0764 + 0.1183 -0.6167 0.7254 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 1.6742 2.4699 1.0231 + 2.4699 0.3903 1.7611 + 1.0231 1.7611 -2.0647 + +Total spin-spin coupling tensor J (Hz): + -11.0941 0.6049 -0.7918 + 0.1243 -12.3437 2.8135 + 0.2482 1.5829 -14.7311 + + Diagonalized JT*J matrix: + + J[17,18](DSO) -5.566 8.049 -8.072 iso= -1.863 + J[17,18](PSO) 4.235 -5.349 7.534 iso= 2.140 + J[17,18](FC) -13.396 -13.396 -13.396 iso= -13.396 + J[17,18](SD) -0.288 0.610 0.865 iso= 0.396 + J[17,18](SD/FC) 4.142 -1.140 -3.002 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,18](Total) -10.873 -11.226 -16.070 iso= -12.723 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5501 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.1447 -0.6203 -0.3593 + 3.4615 1.0580 -5.6977 + -1.0198 -0.6225 0.0146 +Paramagnetic contribution to J (Hz): + 1.9132 0.9351 0.1001 + -3.1247 -0.6799 5.1935 + 0.8374 0.1007 -0.0891 +Fermi-contact contribution to J (Hz): + 4.2356 0.0000 0.0000 + 0.0000 4.2356 0.0000 + 0.0000 0.0000 4.2356 +Spin-dipolar contribution to J (Hz): + 0.1021 -0.0444 -0.0103 + 0.0681 0.1735 -0.0861 + -0.1757 0.0576 0.0734 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.4179 -0.3766 0.3631 + -0.3766 0.1702 -0.2925 + 0.3631 -0.2925 0.2482 + +Total spin-spin coupling tensor J (Hz): + 3.6883 -0.1062 0.0936 + 0.0283 4.9574 -0.8827 + 0.0050 -0.7567 4.4827 + + Diagonalized JT*J matrix: + + J[17,19](DSO) -2.125 -2.593 3.646 iso= -0.357 + J[17,19](PSO) 1.907 2.196 -2.958 iso= 0.381 + J[17,19](FC) 4.236 4.236 4.236 iso= 4.236 + J[17,19](SD) 0.116 0.085 0.147 iso= 0.116 + J[17,19](SD/FC) -0.449 -0.056 0.505 iso= 0.000 + --------------- --------------- --------------- --------------- + J[17,19](Total) 3.685 3.868 5.575 iso= 4.376 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5929 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5647 0.1348 -3.1276 + -1.2699 -2.5467 0.6651 + -0.5385 0.0533 -1.5234 +Paramagnetic contribution to J (Hz): + -0.3159 -0.1629 2.9765 + 1.2856 2.3612 -0.6739 + 0.3586 -0.0183 1.4017 +Fermi-contact contribution to J (Hz): + -2.2138 0.0000 0.0000 + 0.0000 -2.2138 0.0000 + 0.0000 0.0000 -2.2138 +Spin-dipolar contribution to J (Hz): + -0.0463 0.0063 -0.0188 + -0.0362 -0.0359 0.0148 + 0.0761 0.0035 0.0009 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0972 0.3605 -0.2638 + 0.3605 -0.1784 0.1576 + -0.2638 0.1576 0.0808 + +Total spin-spin coupling tensor J (Hz): + -1.9141 0.3388 -0.4337 + 0.3400 -2.6136 0.1636 + -0.3676 0.1961 -2.2539 + + Diagonalized JT*J matrix: + + J[17,20](DSO) 1.177 -2.329 -2.354 iso= -1.168 + J[17,20](PSO) -0.900 2.154 2.193 iso= 1.149 + J[17,20](FC) -2.214 -2.214 -2.214 iso= -2.214 + J[17,20](SD) -0.066 -0.001 -0.014 iso= -0.027 + J[17,20](SD/FC) 0.392 0.141 -0.533 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,20](Total) -1.610 -2.249 -2.922 iso= -2.261 + + + +----------------------------------------------------------- + NUCLEUS A = H 17 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1756 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -0.7900 0.6156 -2.1142 + 1.6692 -2.0079 -1.5941 + -0.7785 -0.2379 -1.8257 +Paramagnetic contribution to J (Hz): + 0.8845 -0.5348 2.0310 + -1.5483 1.9642 1.5351 + 0.6822 0.1949 1.7501 +Fermi-contact contribution to J (Hz): + -1.4934 0.0000 0.0000 + 0.0000 -1.4934 0.0000 + 0.0000 0.0000 -1.4934 +Spin-dipolar contribution to J (Hz): + 0.0231 0.0036 -0.0078 + -0.0078 0.0329 -0.0252 + 0.0098 -0.0356 -0.0028 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.2625 -0.5739 0.0685 + -0.5739 -0.1373 0.1202 + 0.0685 0.1202 -0.1256 + +Total spin-spin coupling tensor J (Hz): + -1.1134 -0.4895 -0.0225 + -0.4608 -1.6416 0.0360 + -0.0179 0.0416 -1.6975 + + Diagonalized JT*J matrix: + + J[17,21](DSO) -2.025 -2.179 -0.420 iso= -1.541 + J[17,21](PSO) 2.001 2.083 0.515 iso= 1.533 + J[17,21](FC) -1.493 -1.493 -1.493 iso= -1.493 + J[17,21](SD) 0.026 -0.006 0.034 iso= 0.018 + J[17,21](SD/FC) 0.659 -0.101 -0.558 iso= -0.000 + --------------- --------------- --------------- --------------- + J[17,21](Total) -0.832 -1.697 -1.923 iso= -1.484 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 19 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1174 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -5.3828 -1.5060 0.2353 + -1.9297 1.8021 -1.6805 + 0.2119 -0.7508 -4.5062 +Paramagnetic contribution to J (Hz): + 5.0185 1.4355 -0.2328 + 2.0189 -1.3684 1.5197 + -0.2358 0.6322 4.2490 +Fermi-contact contribution to J (Hz): + 12.6594 0.0000 0.0000 + 0.0000 12.6594 0.0000 + 0.0000 0.0000 12.6594 +Spin-dipolar contribution to J (Hz): + -0.0288 -0.0200 0.0206 + -0.0058 -0.1224 0.0389 + 0.0305 0.0361 0.0294 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0933 -0.5733 0.1165 + -0.5733 -0.4154 0.2600 + 0.1165 0.2600 0.3223 + +Total spin-spin coupling tensor J (Hz): + 12.3595 -0.6639 0.1396 + -0.4900 12.5552 0.1380 + 0.1231 0.1773 12.7539 + + Diagonalized JT*J matrix: + + J[18,19](DSO) -3.829 -4.547 0.289 iso= -2.696 + J[18,19](PSO) 3.839 4.270 -0.210 iso= 2.633 + J[18,19](FC) 12.659 12.659 12.659 iso= 12.659 + J[18,19](SD) -0.094 0.040 -0.068 iso= -0.041 + J[18,19](SD/FC) -0.747 0.370 0.377 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,19](Total) 11.828 12.793 13.047 iso= 12.556 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4530 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.1658 4.3295 -1.6425 + -1.3241 0.5730 0.4101 + -0.0287 -0.6595 1.7673 +Paramagnetic contribution to J (Hz): + -1.7051 -3.8082 1.3317 + 1.8643 -0.8605 -0.5564 + -0.2582 0.5282 -2.0608 +Fermi-contact contribution to J (Hz): + -0.4539 0.0000 0.0000 + 0.0000 -0.4539 0.0000 + 0.0000 0.0000 -0.4539 +Spin-dipolar contribution to J (Hz): + 0.1271 -0.0706 -0.0167 + 0.0650 0.1025 -0.0322 + -0.0448 -0.0184 0.0043 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3458 0.4767 -0.2496 + 0.4767 -0.3190 -0.0851 + -0.2496 -0.0851 -0.0266 + +Total spin-spin coupling tensor J (Hz): + 0.4795 0.9274 -0.5771 + 1.0819 -0.9579 -0.2636 + -0.5813 -0.2349 -0.7698 + + Diagonalized JT*J matrix: + + J[18,20](DSO) 1.446 3.267 -0.207 iso= 1.502 + J[18,20](PSO) -1.828 -2.526 -0.273 iso= -1.542 + J[18,20](FC) -0.454 -0.454 -0.454 iso= -0.454 + J[18,20](SD) -0.008 0.126 0.116 iso= 0.078 + J[18,20](SD/FC) -0.118 0.613 -0.495 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,20](Total) -0.962 1.026 -1.312 iso= -0.416 + + + +----------------------------------------------------------- + NUCLEUS A = H 18 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7455 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5801 2.6736 -0.9000 + 0.6819 0.1745 -0.9678 + -0.2176 -0.9799 -2.3831 +Paramagnetic contribution to J (Hz): + 2.5594 -2.4372 0.8212 + -0.5077 -0.2506 0.9162 + 0.1537 0.9280 2.2627 +Fermi-contact contribution to J (Hz): + -0.1137 0.0000 0.0000 + 0.0000 -0.1137 0.0000 + 0.0000 0.0000 -0.1137 +Spin-dipolar contribution to J (Hz): + 0.0200 -0.0760 0.0148 + 0.0576 -0.0066 -0.0097 + -0.0092 0.0164 0.0048 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0759 -0.1390 0.1014 + -0.1390 -0.1976 0.1801 + 0.1014 0.1801 0.2735 + +Total spin-spin coupling tensor J (Hz): + -0.1903 0.0214 0.0373 + 0.0928 -0.3941 0.1188 + 0.0283 0.1446 0.0442 + + Diagonalized JT*J matrix: + + J[18,21](DSO) -2.720 -1.549 -0.520 iso= -1.596 + J[18,21](PSO) 2.575 1.631 0.366 iso= 1.524 + J[18,21](FC) -0.114 -0.114 -0.114 iso= -0.114 + J[18,21](SD) 0.006 0.014 -0.001 iso= 0.006 + J[18,21](SD/FC) 0.340 -0.171 -0.169 iso= 0.000 + --------------- --------------- --------------- --------------- + J[18,21](Total) 0.087 -0.189 -0.438 iso= -0.180 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 20 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1057 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.9901 -4.3950 -0.0086 + -3.5613 -2.0994 0.1480 + -0.0334 0.2066 -5.1785 +Paramagnetic contribution to J (Hz): + 2.1524 4.2122 -0.0479 + 3.5405 1.1937 -0.0370 + -0.0488 -0.0736 4.8685 +Fermi-contact contribution to J (Hz): + 17.7705 0.0000 0.0000 + 0.0000 17.7705 0.0000 + 0.0000 0.0000 17.7705 +Spin-dipolar contribution to J (Hz): + 0.3653 0.1208 -0.0953 + 0.0921 0.3184 -0.0792 + -0.0887 -0.0917 -0.0106 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -1.1538 -0.6181 0.4100 + -0.6181 0.7972 0.0452 + 0.4100 0.0452 0.3566 + +Total spin-spin coupling tensor J (Hz): + 17.1443 -0.6801 0.2583 + -0.5468 17.9804 0.0770 + 0.2391 0.0864 17.8065 + + Diagonalized JT*J matrix: + + J[19,20](DSO) -5.284 -5.170 1.187 iso= -3.089 + J[19,20](PSO) 5.131 4.868 -1.785 iso= 2.738 + J[19,20](FC) 17.771 17.771 17.771 iso= 17.771 + J[19,20](SD) 0.473 -0.043 0.243 iso= 0.224 + J[19,20](SD/FC) -1.334 0.440 0.893 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,20](Total) 16.757 17.866 18.309 iso= 17.644 + + + +----------------------------------------------------------- + NUCLEUS A = H 19 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4508 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.3974 -3.9241 -0.3966 + 3.0331 -3.4995 -0.2771 + -1.4916 1.0037 -1.4318 +Paramagnetic contribution to J (Hz): + -2.5041 4.1068 0.1102 + -3.4020 2.2988 0.4659 + 1.3056 -0.9170 0.9677 +Fermi-contact contribution to J (Hz): + 10.5635 0.0000 0.0000 + 0.0000 10.5635 0.0000 + 0.0000 0.0000 10.5635 +Spin-dipolar contribution to J (Hz): + 0.1481 -0.4458 0.0159 + 0.4140 -0.0240 -0.1011 + -0.1430 0.0564 -0.1552 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.3705 0.0455 0.0820 + 0.0455 0.2366 -0.0371 + 0.0820 -0.0371 0.1340 + +Total spin-spin coupling tensor J (Hz): + 11.2343 -0.2175 -0.1885 + 0.0907 9.5754 0.0506 + -0.2470 0.1059 10.0782 + + Diagonalized JT*J matrix: + + J[19,21](DSO) -3.571 -1.571 3.609 iso= -0.511 + J[19,21](PSO) 2.345 1.086 -2.669 iso= 0.254 + J[19,21](FC) 10.564 10.564 10.564 iso= 10.564 + J[19,21](SD) -0.021 -0.172 0.161 iso= -0.010 + J[19,21](SD/FC) 0.246 0.141 -0.387 iso= 0.000 + --------------- --------------- --------------- --------------- + J[19,21](Total) 9.563 10.048 11.277 iso= 10.296 + + + +----------------------------------------------------------- + NUCLEUS A = H 20 NUCLEUS B = H 21 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8795 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -9.4034 4.4335 -0.3213 + -4.6754 5.7125 -1.3176 + 1.2504 -2.9395 -6.4092 +Paramagnetic contribution to J (Hz): + 9.2146 -3.8660 0.0336 + 3.9950 -3.2318 0.8016 + -1.3230 2.1937 5.3208 +Fermi-contact contribution to J (Hz): + 3.2368 0.0000 0.0000 + 0.0000 3.2368 0.0000 + 0.0000 0.0000 3.2368 +Spin-dipolar contribution to J (Hz): + 0.7072 0.9637 -0.3246 + -1.0150 0.4615 0.0726 + 0.0169 -0.2849 -0.1278 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -2.0577 0.1441 0.9832 + 0.1441 -1.1835 0.7870 + 0.9832 0.7870 3.2411 + +Total spin-spin coupling tensor J (Hz): + 1.6975 1.6753 0.3709 + -1.5512 4.9954 0.3435 + 0.9275 -0.2438 5.2616 + + Diagonalized JT*J matrix: + + J[20,21](DSO) -8.627 -0.202 -1.272 iso= -3.367 + J[20,21](PSO) 8.626 0.968 1.710 iso= 3.768 + J[20,21](FC) 3.237 3.237 3.237 iso= 3.237 + J[20,21](SD) 0.720 0.190 0.131 iso= 0.347 + J[20,21](SD/FC) -2.190 0.869 1.321 iso= -0.000 + --------------- --------------- --------------- --------------- + J[20,21](Total) 1.766 5.062 5.127 iso= 3.985 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 8 H 9 H 10 H 11 H 12 H 13 H + 8 H 0.000 3.858 17.696 -0.382 -2.523 0.131 + 9 H 3.858 0.000 10.297 -0.137 -1.979 0.234 + 10 H 17.696 10.297 0.000 12.137 3.922 -0.208 + 11 H -0.382 -0.137 12.137 0.000 -12.616 4.492 + 12 H -2.523 -1.979 3.922 -12.616 0.000 14.208 + 13 H 0.131 0.234 -0.208 4.492 14.208 0.000 + 14 H 0.053 0.019 -0.228 13.854 3.727 -12.493 + 15 H 0.049 0.000 0.172 -0.254 -0.283 3.627 + 16 H 0.000 0.000 0.020 -0.244 -0.259 13.948 + 17 H 0.000 0.000 0.000 0.063 0.052 -0.290 + 18 H 0.000 0.000 0.000 -0.016 -0.073 -0.320 + 19 H 0.000 0.000 -0.003 0.000 -0.002 0.002 + 20 H 0.000 0.000 0.000 0.000 0.000 0.000 + 21 H 0.000 0.000 0.000 0.000 0.000 0.000 + 14 H 15 H 16 H 17 H 18 H 19 H + 8 H 0.053 0.049 0.000 0.000 0.000 0.000 + 9 H 0.019 0.000 0.000 0.000 0.000 0.000 + 10 H -0.228 0.172 0.020 0.000 0.000 -0.003 + 11 H 13.854 -0.254 -0.244 0.063 -0.016 0.000 + 12 H 3.727 -0.283 -0.259 0.052 -0.073 -0.002 + 13 H -12.493 3.627 13.948 -0.290 -0.320 0.002 + 14 H 0.000 14.941 4.524 -0.271 -0.624 -0.134 + 15 H 14.941 0.000 -12.607 3.723 4.410 -0.489 + 16 H 4.524 -12.607 0.000 13.867 3.066 -0.238 + 17 H -0.271 3.723 13.867 0.000 -12.723 4.376 + 18 H -0.624 4.410 3.066 -12.723 0.000 12.556 + 19 H -0.134 -0.489 -0.238 4.376 12.556 0.000 + 20 H 0.063 -0.008 0.135 -2.261 -0.416 17.644 + 21 H 0.007 0.000 0.265 -1.484 -0.180 10.296 + 20 H 21 H + 8 H 0.000 0.000 + 9 H 0.000 0.000 + 10 H 0.000 0.000 + 11 H 0.000 0.000 + 12 H 0.000 0.000 + 13 H 0.000 0.000 + 14 H 0.063 0.007 + 15 H -0.008 0.000 + 16 H 0.135 0.265 + 17 H -2.261 -1.484 + 18 H -0.416 -0.180 + 19 H 17.644 10.296 + 20 H 0.000 3.985 + 21 H 3.985 0.000 + +NMR spin-spin coupling calculation done in 5.1 sec + +Maximum memory used throughout the entire PROP-calculation: 172.3 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_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 ... 269.499 sec (= 4.492 min) +Startup calculation ... 10.258 sec (= 0.171 min) 3.8 % +SCF iterations ... 96.910 sec (= 1.615 min) 36.0 % +Property integrals ... 10.036 sec (= 0.167 min) 3.7 % +SCF Response ... 146.277 sec (= 2.438 min) 54.3 % +Property calculations ... 6.018 sec (= 0.100 min) 2.2 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 4 minutes 30 seconds 408 msec